Entering Link 1 = C:\G09W\l1.exe PID= 3344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 20-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\2\eneanTSpotfreqram 209.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- cyclohexadiene manh TS A1 opt freq ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.183 0.74071 -0.89521 C -1.18298 -0.70411 -1.01125 C -0.02864 -1.38978 -0.99137 C 1.28806 -0.72954 -0.81636 C 1.28806 0.76616 -1.09009 C -0.02867 1.42639 -0.91508 H -2.157 1.2421 -0.79845 H -2.15697 -1.20553 -1.108 H 0.14063 -2.25487 -1.64983 H 1.62556 -0.91523 0.24179 H 2.04334 1.25815 -0.41958 H 0.06725 2.38025 -1.45506 H 2.04336 -1.2215 -1.48687 H 1.62555 0.95186 -2.14824 C 1.12236 1.17075 1.27433 C -0.18594 0.70489 0.71427 C -0.17714 -0.64371 0.70246 C 1.13721 -1.1022 1.25438 H -1.12525 1.19636 0.96993 H -1.10991 -1.15185 0.94932 O 1.89687 0.03643 1.58962 O 1.61876 2.25876 1.49737 O 1.64783 -2.18738 1.45831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.9209 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3428 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.0124 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4833 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1003 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5205 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1234 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4833 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1234 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.1003 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.1396 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4974 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.4092 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.2165 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3487 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4974 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0905 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4092 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5186 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.4844 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.9958 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5185 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4846 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.9957 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.5179 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.6601 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 106.4999 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 114.6196 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.6685 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 109.3571 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.3521 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 108.8638 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 106.6861 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 114.6195 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 108.8642 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.3519 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 109.3565 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 107.6686 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 106.6865 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 122.5176 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 121.6613 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 104.5117 calculate D2E/DX2 analytically ! ! A25 A(4,10,18) 137.1842 calculate D2E/DX2 analytically ! ! A26 A(16,15,21) 108.2667 calculate D2E/DX2 analytically ! ! A27 A(16,15,22) 134.6938 calculate D2E/DX2 analytically ! ! A28 A(21,15,22) 117.0395 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 107.9785 calculate D2E/DX2 analytically ! ! A30 A(15,16,19) 121.6456 calculate D2E/DX2 analytically ! ! A31 A(17,16,19) 117.2796 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 107.9785 calculate D2E/DX2 analytically ! ! A33 A(16,17,20) 117.2821 calculate D2E/DX2 analytically ! ! A34 A(18,17,20) 121.6456 calculate D2E/DX2 analytically ! ! A35 A(10,18,17) 89.9081 calculate D2E/DX2 analytically ! ! A36 A(10,18,21) 81.2469 calculate D2E/DX2 analytically ! ! A37 A(10,18,23) 96.6285 calculate D2E/DX2 analytically ! ! A38 A(17,18,21) 108.2667 calculate D2E/DX2 analytically ! ! A39 A(17,18,23) 134.6937 calculate D2E/DX2 analytically ! ! A40 A(21,18,23) 117.0396 calculate D2E/DX2 analytically ! ! A41 A(15,21,18) 107.5096 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.406 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -172.9895 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -172.9881 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 6.6163 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.6632 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 139.5877 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -177.9245 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -40.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6627 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -140.4137 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -177.9235 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 40.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -18.035 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 103.8707 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -140.579 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 128.8987 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -109.1956 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 6.3547 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 24.9254 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 147.7354 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -96.0583 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -96.0584 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 26.7516 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 142.9579 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 147.736 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -89.4541 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 26.7522 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,18) -28.109 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,18) 97.0096 calculate D2E/DX2 analytically ! ! D30 D(13,4,10,18) -145.4081 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -18.0353 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -161.9372 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -140.5794 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 75.5188 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,1) 103.8701 calculate D2E/DX2 analytically ! ! D36 D(14,5,6,12) -40.0318 calculate D2E/DX2 analytically ! ! D37 D(4,10,18,17) -14.2556 calculate D2E/DX2 analytically ! ! D38 D(4,10,18,21) -122.7602 calculate D2E/DX2 analytically ! ! D39 D(4,10,18,23) 120.8058 calculate D2E/DX2 analytically ! ! D40 D(21,15,16,17) -0.0003 calculate D2E/DX2 analytically ! ! D41 D(21,15,16,19) 139.9972 calculate D2E/DX2 analytically ! ! D42 D(22,15,16,17) -179.9975 calculate D2E/DX2 analytically ! ! D43 D(22,15,16,19) -40.0 calculate D2E/DX2 analytically ! ! D44 D(16,15,21,18) 0.0019 calculate D2E/DX2 analytically ! ! D45 D(22,15,21,18) 179.9997 calculate D2E/DX2 analytically ! ! D46 D(15,16,17,18) -0.0013 calculate D2E/DX2 analytically ! ! D47 D(15,16,17,20) 141.9975 calculate D2E/DX2 analytically ! ! D48 D(19,16,17,18) -141.9971 calculate D2E/DX2 analytically ! ! D49 D(19,16,17,20) 0.0017 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,10) -80.7452 calculate D2E/DX2 analytically ! ! D51 D(16,17,18,21) 0.0025 calculate D2E/DX2 analytically ! ! D52 D(16,17,18,23) -179.9982 calculate D2E/DX2 analytically ! ! D53 D(20,17,18,10) 139.2529 calculate D2E/DX2 analytically ! ! D54 D(20,17,18,21) -139.9993 calculate D2E/DX2 analytically ! ! D55 D(20,17,18,23) 40.0 calculate D2E/DX2 analytically ! ! D56 D(10,18,21,15) 86.9862 calculate D2E/DX2 analytically ! ! D57 D(17,18,21,15) -0.0027 calculate D2E/DX2 analytically ! ! D58 D(23,18,21,15) 179.9979 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 135 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182996 0.740706 -0.895208 2 6 0 -1.182984 -0.704112 -1.011252 3 6 0 -0.028642 -1.389778 -0.991371 4 6 0 1.288064 -0.729537 -0.816361 5 6 0 1.288055 0.766164 -1.090095 6 6 0 -0.028667 1.426392 -0.915082 7 1 0 -2.156996 1.242099 -0.798448 8 1 0 -2.156975 -1.205527 -1.107996 9 1 0 0.140627 -2.254874 -1.649832 10 1 0 1.625559 -0.915230 0.241786 11 1 0 2.043337 1.258147 -0.419580 12 1 0 0.067250 2.380246 -1.455058 13 1 0 2.043358 -1.221504 -1.486872 14 1 0 1.625546 0.951855 -2.148240 15 6 0 1.122362 1.170752 1.274326 16 6 0 -0.185942 0.704890 0.714275 17 6 0 -0.177138 -0.643714 0.702458 18 6 0 1.137213 -1.102199 1.254380 19 1 0 -1.125250 1.196363 0.969928 20 1 0 -1.109907 -1.151853 0.949318 21 8 0 1.896873 0.036435 1.589624 22 8 0 1.618758 2.258763 1.497368 23 8 0 1.647828 -2.187382 1.458308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425025 1.342773 0.000000 4 C 2.876451 2.478852 1.483328 0.000000 5 C 2.478856 2.876450 2.528146 1.520543 0.000000 6 C 1.342772 2.425025 2.817204 2.528153 1.483337 7 H 1.099742 2.186715 3.390264 3.969397 3.489979 8 H 2.186717 1.099742 2.139474 3.489972 3.969397 9 H 3.360794 2.136491 1.100279 2.082772 3.279721 10 H 3.452950 3.082627 2.117133 1.126082 2.171382 11 H 3.301998 3.822261 3.410506 2.163044 1.123426 12 H 2.136502 3.357576 3.799643 3.401334 2.056411 13 H 3.822263 3.301998 2.137059 1.123426 2.163039 14 H 3.082626 3.452942 3.091590 2.171376 1.126078 15 C 3.194761 3.748814 3.607563 2.830111 2.404502 16 C 1.893630 2.440660 2.705846 2.563809 2.330702 17 C 2.341133 1.988008 1.856804 2.112106 2.710681 18 C 3.660656 3.267243 2.546628 2.109408 3.001682 19 H 1.920857 2.745945 3.425984 3.567072 3.202000 20 H 2.643747 2.012374 2.234282 3.007696 3.686220 21 O 4.019450 4.098595 3.521821 2.597330 2.843247 22 O 3.984814 4.787647 4.713767 3.793763 3.005358 23 O 4.703861 4.038851 3.073703 2.725594 3.917554 6 7 8 9 10 6 C 0.000000 7 H 2.139475 0.000000 8 H 3.390267 2.467122 0.000000 9 H 3.757691 4.269982 2.583348 0.000000 10 H 3.091602 4.477039 4.026629 2.752796 0.000000 11 H 2.137060 4.217416 4.917949 4.180328 2.309873 12 H 1.100278 2.583367 4.233839 4.639791 4.020917 13 H 3.410511 4.917951 4.217416 2.171358 1.804610 14 H 2.117140 4.026637 4.477037 3.568824 3.032859 15 C 2.486710 3.880164 4.698533 4.609709 2.381317 16 C 1.788884 2.542042 3.294743 3.802085 2.475797 17 C 2.631315 3.119109 2.741009 2.868812 1.880334 18 C 3.529818 4.534495 4.055018 3.279678 1.139643 19 H 2.192868 2.047864 3.339356 4.514047 3.543440 20 H 3.360419 3.143579 2.309063 3.088053 2.835377 21 O 3.451555 4.856991 5.025266 4.339190 1.672108 22 O 3.037559 4.534390 5.748511 5.697601 3.413322 23 O 4.637131 5.597408 4.693238 3.454960 1.760339 11 12 13 14 15 11 H 0.000000 12 H 2.497247 0.000000 13 H 2.699589 4.108360 0.000000 14 H 1.804613 2.224655 2.309862 0.000000 15 C 1.930065 3.166335 3.767670 3.466275 0.000000 16 C 2.561524 2.752623 3.677746 3.396538 1.497446 17 C 3.131541 3.722759 3.171373 3.731218 2.303914 18 C 3.032233 4.540188 2.889601 4.004426 2.273088 19 H 3.460418 2.950287 4.682096 4.165289 2.268275 20 H 4.198205 4.431980 3.985342 4.637149 3.237770 21 O 2.356042 4.255709 3.326964 3.857880 1.409239 22 O 2.203676 3.337477 4.604153 3.872791 1.216521 23 O 3.943928 5.643506 3.124652 4.781474 3.403973 16 17 18 19 20 16 C 0.000000 17 C 1.348684 0.000000 18 C 2.303915 1.497447 0.000000 19 H 1.090506 2.087184 3.237752 0.000000 20 H 2.087211 1.090506 2.268276 2.348357 0.000000 21 O 2.356095 2.356096 1.409241 3.295858 3.295868 22 O 2.506930 3.504496 3.403968 2.989392 4.402076 23 O 3.504502 2.506935 1.216526 4.402068 2.989396 21 22 23 21 O 0.000000 22 O 2.241562 0.000000 23 O 2.241569 4.446412 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983272 -0.781296 -0.525282 2 6 0 -2.112020 0.661177 -0.464758 3 6 0 -1.328495 1.381967 0.353527 4 6 0 -0.279649 0.764619 1.201503 5 6 0 -0.433281 -0.733896 1.408628 6 6 0 -1.186743 -1.431626 0.338227 7 1 0 -2.564041 -1.310857 -1.294506 8 1 0 -2.864438 1.131290 -1.114599 9 1 0 -1.718794 2.242986 0.916490 10 1 0 0.716473 0.974598 0.720141 11 1 0 0.587137 -1.193624 1.506017 12 1 0 -1.485257 -2.389211 0.790480 13 1 0 -0.266231 1.270445 2.204521 14 1 0 -0.967444 -0.923267 2.381695 15 6 0 1.188105 -1.111845 -0.326277 16 6 0 -0.129532 -0.693636 -0.901846 17 6 0 -0.173392 0.654330 -0.905044 18 6 0 1.114169 1.160034 -0.331637 19 1 0 -0.571113 -1.210109 -1.754761 20 1 0 -0.647499 1.136998 -1.760297 21 8 0 1.913143 0.049685 0.007075 22 8 0 1.723617 -2.181129 -0.103155 23 8 0 1.578973 2.262917 -0.113598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2911244 1.1510978 0.7926185 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 494.6555174694 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.368579419129 A.U. after 19 cycles Convg = 0.6265D-08 -V/T = 1.0077 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.31D-02 Max=1.04D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.78D-03 Max=4.69D-02 LinEq1: Iter= 2 NonCon= 69 RMS=7.09D-04 Max=1.05D-02 LinEq1: Iter= 3 NonCon= 69 RMS=1.91D-04 Max=3.03D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.97D-05 Max=4.41D-04 LinEq1: Iter= 5 NonCon= 62 RMS=9.71D-06 Max=1.05D-04 LinEq1: Iter= 6 NonCon= 25 RMS=2.05D-06 Max=2.58D-05 LinEq1: Iter= 7 NonCon= 0 RMS=5.72D-07 Max=9.09D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.71781 -1.49746 -1.46843 -1.37443 -1.26173 Alpha occ. eigenvalues -- -1.22905 -1.18676 -0.98121 -0.91925 -0.87119 Alpha occ. eigenvalues -- -0.83304 -0.82439 -0.72210 -0.69301 -0.66812 Alpha occ. eigenvalues -- -0.64450 -0.63221 -0.60097 -0.59201 -0.58092 Alpha occ. eigenvalues -- -0.56251 -0.55366 -0.53891 -0.53221 -0.51095 Alpha occ. eigenvalues -- -0.49291 -0.46369 -0.45987 -0.44325 -0.43218 Alpha occ. eigenvalues -- -0.42598 -0.42028 -0.36839 -0.31187 Alpha virt. eigenvalues -- -0.02525 -0.00712 0.01888 0.04577 0.04623 Alpha virt. eigenvalues -- 0.05780 0.09181 0.09748 0.10586 0.11305 Alpha virt. eigenvalues -- 0.11520 0.12412 0.12708 0.13144 0.13887 Alpha virt. eigenvalues -- 0.14146 0.14413 0.14642 0.15165 0.15407 Alpha virt. eigenvalues -- 0.15737 0.16125 0.17418 0.17892 0.18580 Alpha virt. eigenvalues -- 0.18834 0.22133 0.22459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.202160 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212815 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.011259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.210851 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.195941 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.009687 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855715 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852083 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834067 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856189 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870519 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835100 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897433 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.898491 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.659687 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.187465 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.241048 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.613355 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.846050 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.843637 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.293033 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.266021 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.307395 Mulliken atomic charges: 1 1 C -0.202160 2 C -0.212815 3 C -0.011259 4 C -0.210851 5 C -0.195941 6 C -0.009687 7 H 0.144285 8 H 0.147917 9 H 0.165933 10 H 0.143811 11 H 0.129481 12 H 0.164900 13 H 0.102567 14 H 0.101509 15 C 0.340313 16 C -0.187465 17 C -0.241048 18 C 0.386645 19 H 0.153950 20 H 0.156363 21 O -0.293033 22 O -0.266021 23 O -0.307395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057874 2 C -0.064898 3 C 0.154674 4 C 0.035527 5 C 0.035049 6 C 0.155213 15 C 0.340313 16 C -0.033515 17 C -0.084685 18 C 0.386645 21 O -0.293033 22 O -0.266021 23 O -0.307395 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.202160 2 C -0.212815 3 C -0.011259 4 C -0.210851 5 C -0.195941 6 C -0.009687 7 H 0.144285 8 H 0.147917 9 H 0.165933 10 H 0.143811 11 H 0.129481 12 H 0.164900 13 H 0.102567 14 H 0.101509 15 C 0.340313 16 C -0.187465 17 C -0.241048 18 C 0.386645 19 H 0.153950 20 H 0.156363 21 O -0.293033 22 O -0.266021 23 O -0.307395 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.057874 2 C -0.064898 3 C 0.154674 4 C 0.035527 5 C 0.035049 6 C 0.155213 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.340313 16 C -0.033515 17 C -0.084685 18 C 0.386645 19 H 0.000000 20 H 0.000000 21 O -0.293033 22 O -0.266021 23 O -0.307395 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2788 Y= -0.6829 Z= -0.0875 Tot= 5.3235 N-N= 4.946555174694D+02 E-N=-8.890846894912D+02 KE=-4.785869590424D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.680 -0.534 112.712 2.769 0.194 51.073 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.136227195 -0.099242134 -0.112933310 2 6 -0.117591501 0.098432890 -0.093230827 3 6 0.062738844 -0.003547744 -0.015327387 4 6 0.053670414 0.023287114 -0.153805591 5 6 0.032218358 -0.015918054 -0.055143879 6 6 0.073863039 0.010727650 -0.008511351 7 1 -0.003137017 0.001656153 -0.006500558 8 1 -0.000347442 -0.000780502 -0.000734032 9 1 -0.012484940 -0.026205076 0.022477509 10 1 0.086464025 0.006872974 -0.161650018 11 1 0.011503088 0.002360124 -0.014652253 12 1 -0.010539869 0.023197471 0.024485257 13 1 0.004255874 0.000877739 0.000351064 14 1 0.003271977 -0.001951071 -0.000984032 15 6 -0.002174922 0.003526202 0.047968364 16 6 0.021892659 0.170672060 0.069336326 17 6 -0.032326645 -0.166664988 0.118073439 18 6 -0.055120781 -0.027669924 0.146427258 19 1 -0.007468074 0.017846654 0.038988131 20 1 -0.007079035 -0.015489679 0.029997939 21 8 0.020181886 0.049940944 0.064390529 22 8 0.003567559 0.009769731 0.008282967 23 8 0.010869701 -0.061698534 0.052694452 ------------------------------------------------------------------- Cartesian Forces: Max 0.170672060 RMS 0.062907103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.356595240 RMS 0.053202394 Search for a saddle point. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.24047 -0.03772 0.01257 0.01340 0.01518 Eigenvalues --- 0.01613 0.01749 0.02192 0.02536 0.02856 Eigenvalues --- 0.03217 0.03805 0.04064 0.04280 0.04648 Eigenvalues --- 0.04904 0.05545 0.05707 0.06674 0.07446 Eigenvalues --- 0.07688 0.08833 0.08973 0.09627 0.10265 Eigenvalues --- 0.10509 0.10716 0.11487 0.11952 0.15534 Eigenvalues --- 0.16418 0.18003 0.20073 0.20945 0.23240 Eigenvalues --- 0.24534 0.27418 0.31335 0.31580 0.31954 Eigenvalues --- 0.32872 0.33833 0.34852 0.35297 0.36278 Eigenvalues --- 0.36850 0.37467 0.38306 0.38982 0.39635 Eigenvalues --- 0.41637 0.42789 0.47757 0.50364 0.53557 Eigenvalues --- 0.63256 0.71776 0.76087 0.86305 1.16652 Eigenvalues --- 1.21567 1.27526 1.82910 Eigenvectors required to have negative eigenvalues: R21 R1 D48 D5 R4 1 -0.27054 0.25052 -0.23471 -0.21502 0.21123 D47 R7 D41 D31 D9 1 0.21095 0.20914 0.20588 0.19012 0.19001 RFO step: Lambda0=3.467289461D-05 Lambda=-3.09221631D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.06939447 RMS(Int)= 0.00209002 Iteration 2 RMS(Cart)= 0.00283369 RMS(Int)= 0.00080866 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00080864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73910 -0.04292 0.00000 -0.04124 -0.04107 2.69803 R2 2.53747 0.11487 0.00000 0.05794 0.05786 2.59533 R3 2.07821 0.00296 0.00000 -0.00388 -0.00388 2.07433 R4 3.62989 0.14826 0.00000 0.10918 0.10925 3.73915 R5 2.53747 0.12968 0.00000 0.02971 0.02996 2.56743 R6 2.07821 0.00073 0.00000 0.00390 0.00390 2.08211 R7 3.80284 0.06628 0.00000 0.06212 0.06202 3.86485 R8 2.80308 0.06557 0.00000 0.00552 0.00562 2.80870 R9 2.07923 0.00523 0.00000 0.00185 0.00185 2.08107 R10 2.87341 0.00865 0.00000 -0.01081 -0.01100 2.86241 R11 2.12799 0.20861 0.00000 0.04503 0.04507 2.17306 R12 2.12297 0.00227 0.00000 -0.00001 -0.00001 2.12295 R13 2.80310 0.06269 0.00000 0.03191 0.03172 2.83482 R14 2.12297 0.00002 0.00000 0.00055 0.00055 2.12352 R15 2.12798 0.00158 0.00000 -0.00358 -0.00358 2.12439 R16 2.07922 0.00718 0.00000 0.00402 0.00402 2.08324 R17 2.15361 0.35660 0.00000 0.17660 0.17663 2.33024 R18 2.82976 0.02389 0.00000 0.01568 0.01571 2.84548 R19 2.66308 0.01235 0.00000 -0.00056 -0.00075 2.66232 R20 2.29889 0.01171 0.00000 -0.00074 -0.00074 2.29815 R21 2.54864 0.15281 0.00000 0.06295 0.06308 2.61172 R22 2.06076 -0.02214 0.00000 0.01181 0.01179 2.07255 R23 2.82976 -0.01797 0.00000 -0.02583 -0.02573 2.80404 R24 2.06076 0.00063 0.00000 -0.00223 -0.00221 2.05855 R25 2.66308 0.07667 0.00000 0.01514 0.01501 2.67809 R26 2.29890 0.06843 0.00000 0.00898 0.00898 2.30788 A1 2.10345 -0.03286 0.00000 -0.03109 -0.03207 2.07137 A2 2.05049 0.01620 0.00000 0.01726 0.01698 2.06747 A3 2.12923 0.01663 0.00000 0.01418 0.01394 2.14317 A4 2.10345 -0.01218 0.00000 0.01866 0.01847 2.12192 A5 2.05049 0.00662 0.00000 -0.00384 -0.00381 2.04668 A6 2.12923 0.00549 0.00000 -0.01472 -0.01468 2.11455 A7 2.13834 0.03486 0.00000 0.00393 0.00336 2.14170 A8 2.12337 -0.01920 0.00000 0.00336 0.00280 2.12617 A9 1.85877 -0.00212 0.00000 0.02070 0.02072 1.87950 A10 2.00049 -0.02979 0.00000 -0.00366 -0.00367 1.99682 A11 1.87917 -0.01897 0.00000 0.02484 0.02458 1.90375 A12 1.90864 0.02190 0.00000 -0.01092 -0.01085 1.89779 A13 1.90855 0.04228 0.00000 -0.03666 -0.03673 1.87183 A14 1.90003 -0.00861 0.00000 0.01005 0.01031 1.91034 A15 1.86202 -0.00519 0.00000 0.01793 0.01795 1.87997 A16 2.00049 -0.00507 0.00000 -0.02196 -0.02294 1.97755 A17 1.90004 -0.00456 0.00000 -0.01336 -0.01352 1.88651 A18 1.90855 0.00622 0.00000 0.02344 0.02401 1.93256 A19 1.90863 0.00067 0.00000 0.00012 0.00018 1.90881 A20 1.87917 0.00911 0.00000 0.01995 0.02007 1.89924 A21 1.86203 -0.00643 0.00000 -0.00695 -0.00695 1.85508 A22 2.13833 0.03811 0.00000 0.01777 0.01638 2.15472 A23 2.12339 -0.02577 0.00000 -0.03873 -0.03852 2.08487 A24 1.82407 0.00132 0.00000 -0.00657 -0.00648 1.81759 A25 2.39432 0.00998 0.00000 0.01207 0.01226 2.40657 A26 1.88961 -0.00024 0.00000 0.01025 0.01007 1.89969 A27 2.35085 0.00177 0.00000 -0.00865 -0.00862 2.34223 A28 2.04272 -0.00152 0.00000 -0.00160 -0.00153 2.04119 A29 1.88458 -0.00973 0.00000 -0.03820 -0.03813 1.84645 A30 2.12312 0.04759 0.00000 0.07239 0.06860 2.19172 A31 2.04692 -0.02848 0.00000 -0.08479 -0.08297 1.96394 A32 1.88458 -0.00985 0.00000 0.02886 0.02772 1.91230 A33 2.04696 -0.02296 0.00000 0.03430 0.03267 2.07963 A34 2.12312 0.05833 0.00000 0.00131 -0.00042 2.12269 A35 1.56919 -0.07501 0.00000 -0.01216 -0.01193 1.55726 A36 1.41803 0.12318 0.00000 0.04170 0.04160 1.45963 A37 1.68649 0.01715 0.00000 -0.00123 -0.00109 1.68540 A38 1.88961 0.00067 0.00000 -0.01548 -0.01551 1.87410 A39 2.35085 -0.00083 0.00000 0.01876 0.01861 2.36946 A40 2.04273 0.00016 0.00000 -0.00328 -0.00343 2.03929 A41 1.87640 0.01915 0.00000 0.01456 0.01402 1.89041 D1 0.12926 0.01245 0.00000 -0.07097 -0.07015 0.05911 D2 -3.01924 0.00036 0.00000 -0.05503 -0.05416 -3.07339 D3 -3.01921 0.00765 0.00000 -0.01297 -0.01262 -3.03183 D4 0.11548 -0.00444 0.00000 0.00297 0.00337 0.11885 D5 0.02903 -0.00875 0.00000 0.09600 0.09593 0.12496 D6 2.43626 0.01379 0.00000 0.04839 0.04819 2.48446 D7 -3.10537 -0.00371 0.00000 0.03533 0.03575 -3.06961 D8 -0.69813 0.01883 0.00000 -0.01229 -0.01198 -0.71011 D9 0.02902 -0.00326 0.00000 0.03866 0.03937 0.06839 D10 -2.45068 -0.02704 0.00000 -0.01964 -0.01925 -2.46993 D11 -3.10535 0.00939 0.00000 0.02194 0.02271 -3.08264 D12 0.69813 -0.01440 0.00000 -0.03636 -0.03591 0.66222 D13 -0.31477 -0.01398 0.00000 -0.03720 -0.03707 -0.35184 D14 1.81289 0.00659 0.00000 -0.06831 -0.06863 1.74425 D15 -2.45357 0.00159 0.00000 -0.03937 -0.03966 -2.49323 D16 2.24971 -0.00141 0.00000 0.00887 0.00952 2.25923 D17 -1.90582 0.01916 0.00000 -0.02224 -0.02204 -1.92787 D18 0.11091 0.01417 0.00000 0.00670 0.00693 0.11784 D19 0.43503 0.00846 0.00000 0.04781 0.04728 0.48231 D20 2.57847 0.00229 0.00000 0.02233 0.02215 2.60061 D21 -1.67653 -0.00451 0.00000 0.01953 0.01933 -1.65720 D22 -1.67653 0.02192 0.00000 0.04545 0.04505 -1.63149 D23 0.46690 0.01574 0.00000 0.01997 0.01992 0.48682 D24 2.49509 0.00895 0.00000 0.01717 0.01710 2.51219 D25 2.57848 0.00954 0.00000 0.03869 0.03840 2.61688 D26 -1.56127 0.00336 0.00000 0.01321 0.01327 -1.54800 D27 0.46691 -0.00343 0.00000 0.01040 0.01045 0.47736 D28 -0.49060 0.04486 0.00000 -0.03654 -0.03605 -0.52664 D29 1.69314 0.02255 0.00000 -0.04816 -0.04829 1.64485 D30 -2.53785 0.03156 0.00000 -0.04550 -0.04576 -2.58361 D31 -0.31478 -0.01347 0.00000 -0.08590 -0.08640 -0.40118 D32 -2.82634 -0.01983 0.00000 -0.03127 -0.03121 -2.85755 D33 -2.45357 -0.00442 0.00000 -0.05294 -0.05333 -2.50691 D34 1.31805 -0.01078 0.00000 0.00169 0.00186 1.31991 D35 1.81287 -0.00210 0.00000 -0.05560 -0.05617 1.75670 D36 -0.69869 -0.00847 0.00000 -0.00097 -0.00098 -0.69967 D37 -0.24881 0.01312 0.00000 -0.03164 -0.03159 -0.28040 D38 -2.14257 0.00678 0.00000 -0.01571 -0.01548 -2.15805 D39 2.10846 0.00202 0.00000 -0.01475 -0.01474 2.09372 D40 -0.00001 0.04983 0.00000 0.05327 0.05251 0.05250 D41 2.44341 0.04708 0.00000 -0.05321 -0.05611 2.38730 D42 -3.14155 0.01066 0.00000 0.03779 0.03813 -3.10342 D43 -0.69813 0.00791 0.00000 -0.06869 -0.07049 -0.76862 D44 0.00003 -0.02055 0.00000 -0.02538 -0.02640 -0.02637 D45 3.14159 0.01071 0.00000 -0.01303 -0.01484 3.12675 D46 -0.00002 -0.05625 0.00000 -0.05691 -0.05683 -0.05686 D47 2.47832 -0.00045 0.00000 0.02212 0.02452 2.50284 D48 -2.47832 -0.08808 0.00000 -0.02679 -0.03109 -2.50941 D49 0.00003 -0.03228 0.00000 0.05224 0.05026 0.05029 D50 -1.40927 -0.05970 0.00000 0.00197 0.00212 -1.40715 D51 0.00004 0.04506 0.00000 0.04274 0.04282 0.04286 D52 -3.14156 -0.00868 0.00000 0.01290 0.01302 -3.12854 D53 2.43042 -0.07952 0.00000 -0.09706 -0.09716 2.33326 D54 -2.44345 0.02524 0.00000 -0.05630 -0.05646 -2.49991 D55 0.69813 -0.02851 0.00000 -0.08613 -0.08626 0.61187 D56 1.51820 -0.05131 0.00000 -0.00463 -0.00473 1.51346 D57 -0.00005 -0.01288 0.00000 -0.00844 -0.00807 -0.00811 D58 3.14156 0.03001 0.00000 0.01537 0.01523 -3.12640 Item Value Threshold Converged? Maximum Force 0.356595 0.000450 NO RMS Force 0.053202 0.000300 NO Maximum Displacement 0.216889 0.001800 NO RMS Displacement 0.070725 0.001200 NO Predicted change in Energy=-1.274861D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238352 0.680001 -0.923778 2 6 0 -1.195840 -0.740182 -1.064155 3 6 0 -0.018607 -1.418074 -1.085299 4 6 0 1.294868 -0.753211 -0.880767 5 6 0 1.284379 0.741767 -1.124323 6 6 0 -0.053861 1.373675 -0.879029 7 1 0 -2.216175 1.165088 -0.807690 8 1 0 -2.158605 -1.266590 -1.163926 9 1 0 0.142957 -2.280478 -1.750822 10 1 0 1.635202 -0.919398 0.205004 11 1 0 2.047948 1.211075 -0.446493 12 1 0 0.017760 2.356517 -1.373181 13 1 0 2.052836 -1.236738 -1.554382 14 1 0 1.608938 0.976031 -2.174830 15 6 0 1.183290 1.212831 1.354410 16 6 0 -0.130155 0.819492 0.731943 17 6 0 -0.162790 -0.561823 0.763723 18 6 0 1.116133 -1.076631 1.312438 19 1 0 -1.104432 1.268162 0.960704 20 1 0 -1.109653 -1.066063 0.953068 21 8 0 1.906533 0.044933 1.667083 22 8 0 1.714779 2.275876 1.612141 23 8 0 1.592179 -2.179159 1.534537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427737 0.000000 3 C 2.432238 1.358624 0.000000 4 C 2.910868 2.497484 1.486302 0.000000 5 C 2.531444 2.889858 2.522738 1.514724 0.000000 6 C 1.373392 2.409726 2.799580 2.518475 1.500121 7 H 1.097690 2.176445 3.402807 4.001579 3.540246 8 H 2.166507 1.101806 2.146793 3.502886 3.986127 9 H 3.369933 2.153230 1.101256 2.101533 3.290792 10 H 3.477001 3.107680 2.156071 1.149932 2.156306 11 H 3.362976 3.835501 3.404577 2.148056 1.123717 12 H 2.142542 3.340339 3.785728 3.397630 2.067286 13 H 3.860500 3.322767 2.131619 1.123419 2.165631 14 H 3.124071 3.470701 3.093173 2.182549 1.124181 15 C 3.367254 3.914585 3.783966 2.978890 2.525121 16 C 1.997241 2.606575 2.884703 2.665505 2.335095 17 C 2.355126 2.107164 2.042752 2.205842 2.712630 18 C 3.691885 3.332657 2.674576 2.224116 3.045107 19 H 1.978672 2.853394 3.546971 3.637802 3.214164 20 H 2.566682 2.045193 2.338639 3.040156 3.648999 21 O 4.123855 4.207230 3.663627 2.739107 2.943569 22 O 4.206980 4.973013 4.891428 3.945412 3.166538 23 O 4.714871 4.073929 3.168189 2.820534 3.961828 6 7 8 9 10 6 C 0.000000 7 H 2.173523 0.000000 8 H 3.388526 2.458308 0.000000 9 H 3.761860 4.280996 2.582557 0.000000 10 H 3.047333 4.494856 4.048145 2.811510 0.000000 11 H 2.152005 4.279640 4.934432 4.185834 2.265772 12 H 1.102404 2.594176 4.231696 4.654032 3.979749 13 H 3.421772 4.954873 4.229607 2.185319 1.835909 14 H 2.145255 4.066485 4.499517 3.596350 3.042524 15 C 2.558253 4.029059 4.863929 4.788316 2.464094 16 C 1.705336 2.615605 3.472847 3.981021 2.533355 17 C 2.540993 3.109333 2.862831 3.061077 1.916455 18 C 3.489328 4.541423 4.110032 3.432183 1.233111 19 H 2.121191 2.091367 3.471354 4.636939 3.586376 20 H 3.228559 3.050032 2.371112 3.217896 2.848743 21 O 3.477267 4.937203 5.124456 4.494420 1.772352 22 O 3.185589 4.747823 5.937904 5.877117 3.492297 23 O 4.599714 5.583330 4.709868 3.592227 1.832077 11 12 13 14 15 11 H 0.000000 12 H 2.508476 0.000000 13 H 2.686862 4.133503 0.000000 14 H 1.798646 2.253937 2.340586 0.000000 15 C 1.997720 3.179029 3.900970 3.562693 0.000000 16 C 2.507225 2.610722 3.771049 3.390911 1.505761 17 C 3.081419 3.621555 3.276907 3.760200 2.304396 18 C 3.032443 4.495050 3.020215 4.076434 2.290832 19 H 3.452674 2.809066 4.750634 4.156836 2.322012 20 H 4.136975 4.289119 4.039526 4.620025 3.257610 21 O 2.418075 4.260762 3.470147 3.964316 1.408841 22 O 2.341532 3.434897 4.741266 4.005240 1.216128 23 O 3.952959 5.613018 3.262175 4.869795 3.421291 16 17 18 19 20 16 C 0.000000 17 C 1.382065 0.000000 18 C 2.342112 1.483833 0.000000 19 H 1.096747 2.067447 3.248489 0.000000 20 H 2.136265 1.089339 2.254635 2.334243 0.000000 21 O 2.371187 2.338014 1.417184 3.325834 3.292644 22 O 2.509896 3.506795 3.418699 3.063952 4.424968 23 O 3.549999 2.507956 1.221276 4.414183 2.979427 21 22 23 21 O 0.000000 22 O 2.239843 0.000000 23 O 2.250104 4.457396 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893766 -1.054652 -0.596754 2 6 0 -2.247897 0.325692 -0.509143 3 6 0 -1.637563 1.162320 0.370292 4 6 0 -0.510000 0.732137 1.237837 5 6 0 -0.404452 -0.766653 1.429871 6 6 0 -0.961806 -1.552990 0.280352 7 1 0 -2.343125 -1.660321 -1.394354 8 1 0 -3.044956 0.685829 -1.179199 9 1 0 -2.194147 1.945305 0.908730 10 1 0 0.479510 1.086648 0.771431 11 1 0 0.680454 -1.025295 1.567071 12 1 0 -1.088777 -2.570074 0.686201 13 1 0 -0.614182 1.231201 2.238913 14 1 0 -0.926161 -1.084590 2.373543 15 6 0 1.455086 -0.921455 -0.271419 16 6 0 0.071661 -0.811747 -0.855726 17 6 0 -0.196013 0.541698 -0.937223 18 6 0 0.933040 1.307580 -0.353764 19 1 0 -0.299236 -1.366551 -1.726060 20 1 0 -0.764744 0.920024 -1.785795 21 8 0 1.923861 0.371502 0.034105 22 8 0 2.195986 -1.851200 -0.015274 23 8 0 1.188357 2.487978 -0.172134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2874770 1.0751226 0.7620195 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 489.3552273237 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.241361657544 A.U. after 18 cycles Convg = 0.3669D-08 -V/T = 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.098256095 -0.079664791 -0.106074820 2 6 -0.081303857 0.066717862 -0.065091916 3 6 0.047319771 0.008221608 -0.019702781 4 6 0.039281457 0.010762165 -0.101627155 5 6 0.017761464 -0.009767964 -0.044150980 6 6 0.060405107 0.004762496 0.012511576 7 1 -0.001200709 0.002939108 -0.006380987 8 1 0.000466097 -0.001823898 -0.000284398 9 1 -0.011771703 -0.023385837 0.021459918 10 1 0.062683438 -0.000879707 -0.131336705 11 1 0.008028532 0.003456364 -0.010890283 12 1 -0.009884018 0.018312445 0.022195261 13 1 0.004004918 0.001086568 0.001964475 14 1 0.001140133 -0.002543419 -0.001057527 15 6 -0.005388384 0.000092258 0.027415158 16 6 0.020354020 0.115160531 0.036620720 17 6 -0.030068752 -0.115469969 0.107215223 18 6 -0.037349977 -0.011255381 0.106941215 19 1 -0.001639882 0.022123324 0.040139897 20 1 -0.004779276 -0.011281334 0.023338292 21 8 0.013199604 0.032355319 0.043515845 22 8 0.003155608 0.006399102 0.004988246 23 8 0.003842504 -0.036316850 0.038291725 ------------------------------------------------------------------- Cartesian Forces: Max 0.131336705 RMS 0.046660787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.259874985 RMS 0.037191722 Search for a saddle point. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.24018 -0.01094 0.01186 0.01368 0.01518 Eigenvalues --- 0.01724 0.01951 0.02199 0.02589 0.02864 Eigenvalues --- 0.03217 0.03828 0.04068 0.04386 0.04639 Eigenvalues --- 0.04917 0.05519 0.05750 0.06679 0.07492 Eigenvalues --- 0.07723 0.08818 0.08959 0.09614 0.10318 Eigenvalues --- 0.10504 0.10713 0.11498 0.12112 0.15544 Eigenvalues --- 0.16448 0.18122 0.19920 0.20950 0.23324 Eigenvalues --- 0.24314 0.27369 0.31335 0.31577 0.31954 Eigenvalues --- 0.32820 0.33831 0.34853 0.35294 0.36214 Eigenvalues --- 0.36856 0.37360 0.38202 0.38996 0.39631 Eigenvalues --- 0.41731 0.42644 0.47757 0.50342 0.53509 Eigenvalues --- 0.63492 0.71676 0.75866 0.86380 1.15858 Eigenvalues --- 1.21385 1.27001 1.81918 Eigenvectors required to have negative eigenvalues: R21 R1 D48 R4 R7 1 -0.26853 0.24863 -0.22662 0.21410 0.21292 D5 D47 D41 D9 D13 1 -0.21116 0.20958 0.20623 0.19131 -0.18980 RFO step: Lambda0=1.944807974D-04 Lambda=-2.00891410D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.05848736 RMS(Int)= 0.00168267 Iteration 2 RMS(Cart)= 0.00205936 RMS(Int)= 0.00067218 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00067218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69803 -0.03047 0.00000 -0.03676 -0.03653 2.66150 R2 2.59533 0.08038 0.00000 0.05834 0.05820 2.65353 R3 2.07433 0.00169 0.00000 -0.00321 -0.00321 2.07113 R4 3.73915 0.10901 0.00000 0.15138 0.15159 3.89074 R5 2.56743 0.08589 0.00000 0.02794 0.02825 2.59568 R6 2.08211 0.00049 0.00000 0.00270 0.00270 2.08481 R7 3.86485 0.06187 0.00000 0.06191 0.06171 3.92656 R8 2.80870 0.04019 0.00000 0.00119 0.00133 2.81003 R9 2.08107 0.00362 0.00000 0.00152 0.00152 2.08260 R10 2.86241 0.00588 0.00000 -0.00504 -0.00529 2.85712 R11 2.17306 0.13217 0.00000 0.02076 0.02078 2.19383 R12 2.12295 0.00106 0.00000 0.00011 0.00011 2.12306 R13 2.83482 0.03894 0.00000 0.02649 0.02631 2.86113 R14 2.12352 0.00033 0.00000 0.00242 0.00242 2.12594 R15 2.12439 0.00079 0.00000 -0.00472 -0.00472 2.11968 R16 2.08324 0.00574 0.00000 0.00534 0.00534 2.08858 R17 2.33024 0.25987 0.00000 0.18483 0.18486 2.51510 R18 2.84548 0.01339 0.00000 0.02032 0.02062 2.86609 R19 2.66232 0.00807 0.00000 -0.00657 -0.00679 2.65554 R20 2.29815 0.00803 0.00000 0.00042 0.00042 2.29857 R21 2.61172 0.10429 0.00000 0.06567 0.06596 2.67769 R22 2.07255 -0.00948 0.00000 0.00330 0.00325 2.07580 R23 2.80404 -0.01070 0.00000 -0.02555 -0.02562 2.77842 R24 2.05855 0.00053 0.00000 0.00063 0.00066 2.05921 R25 2.67809 0.04830 0.00000 0.00794 0.00752 2.68561 R26 2.30788 0.04125 0.00000 0.00359 0.00359 2.31146 A1 2.07137 -0.02055 0.00000 -0.02191 -0.02303 2.04834 A2 2.06747 0.01157 0.00000 0.01587 0.01570 2.08316 A3 2.14317 0.00888 0.00000 0.00352 0.00347 2.14663 A4 2.12192 -0.00694 0.00000 0.01196 0.01159 2.13351 A5 2.04668 0.00544 0.00000 0.00192 0.00202 2.04870 A6 2.11455 0.00156 0.00000 -0.01403 -0.01391 2.10064 A7 2.14170 0.02228 0.00000 0.00380 0.00300 2.14471 A8 2.12617 -0.01571 0.00000 -0.00603 -0.00653 2.11964 A9 1.87950 0.00316 0.00000 0.02727 0.02741 1.90690 A10 1.99682 -0.01853 0.00000 -0.00764 -0.00797 1.98885 A11 1.90375 -0.01696 0.00000 0.03058 0.03067 1.93441 A12 1.89779 0.01738 0.00000 -0.00708 -0.00705 1.89074 A13 1.87183 0.02835 0.00000 -0.03356 -0.03369 1.83813 A14 1.91034 -0.00677 0.00000 0.00836 0.00871 1.91904 A15 1.87997 -0.00300 0.00000 0.01055 0.01046 1.89043 A16 1.97755 -0.00279 0.00000 -0.01954 -0.02088 1.95667 A17 1.88651 -0.00388 0.00000 -0.01693 -0.01685 1.86966 A18 1.93256 0.00491 0.00000 0.02447 0.02490 1.95747 A19 1.90881 -0.00070 0.00000 -0.00313 -0.00321 1.90560 A20 1.89924 0.00641 0.00000 0.01756 0.01795 1.91719 A21 1.85508 -0.00423 0.00000 -0.00195 -0.00196 1.85312 A22 2.15472 0.02208 0.00000 0.00073 -0.00125 2.15347 A23 2.08487 -0.01825 0.00000 -0.04227 -0.04213 2.04274 A24 1.81759 0.00478 0.00000 0.00002 -0.00043 1.81716 A25 2.40657 0.01007 0.00000 0.01130 0.01140 2.41797 A26 1.89969 0.00131 0.00000 0.01371 0.01400 1.91368 A27 2.34223 0.00069 0.00000 -0.01295 -0.01312 2.32912 A28 2.04119 -0.00227 0.00000 -0.00084 -0.00098 2.04021 A29 1.84645 -0.00637 0.00000 -0.03867 -0.03908 1.80736 A30 2.19172 0.03215 0.00000 0.01031 0.00647 2.19819 A31 1.96394 -0.01898 0.00000 -0.05183 -0.05315 1.91079 A32 1.91230 -0.01073 0.00000 0.01910 0.01852 1.93083 A33 2.07963 -0.01636 0.00000 0.03462 0.03306 2.11268 A34 2.12269 0.04404 0.00000 0.00061 -0.00164 2.12105 A35 1.55726 -0.04435 0.00000 -0.01054 -0.01046 1.54680 A36 1.45963 0.08291 0.00000 0.03241 0.03235 1.49198 A37 1.68540 0.00799 0.00000 -0.00222 -0.00197 1.68343 A38 1.87410 0.00266 0.00000 -0.00536 -0.00535 1.86875 A39 2.36946 -0.00285 0.00000 0.01258 0.01242 2.38189 A40 2.03929 -0.00065 0.00000 -0.00762 -0.00761 2.03169 A41 1.89041 0.01073 0.00000 0.00809 0.00746 1.89787 D1 0.05911 0.00310 0.00000 -0.07298 -0.07239 -0.01328 D2 -3.07339 -0.00391 0.00000 -0.05446 -0.05383 -3.12723 D3 -3.03183 0.00503 0.00000 -0.01895 -0.01850 -3.05033 D4 0.11885 -0.00199 0.00000 -0.00043 0.00006 0.11891 D5 0.12496 0.00212 0.00000 0.10698 0.10674 0.23170 D6 2.48446 0.01608 0.00000 0.04444 0.04458 2.52904 D7 -3.06961 0.00013 0.00000 0.05079 0.05107 -3.01855 D8 -0.71011 0.01409 0.00000 -0.01174 -0.01110 -0.72121 D9 0.06839 0.00006 0.00000 0.04444 0.04477 0.11317 D10 -2.46993 -0.02058 0.00000 -0.01506 -0.01459 -2.48452 D11 -3.08264 0.00736 0.00000 0.02529 0.02576 -3.05687 D12 0.66222 -0.01328 0.00000 -0.03421 -0.03360 0.62863 D13 -0.35184 -0.00754 0.00000 -0.04760 -0.04740 -0.39924 D14 1.74425 0.00425 0.00000 -0.07354 -0.07395 1.67030 D15 -2.49323 0.00097 0.00000 -0.04780 -0.04791 -2.54114 D16 2.25923 0.00373 0.00000 -0.00424 -0.00351 2.25572 D17 -1.92787 0.01551 0.00000 -0.03018 -0.03005 -1.95792 D18 0.11784 0.01223 0.00000 -0.00443 -0.00402 0.11382 D19 0.48231 0.00464 0.00000 0.06619 0.06597 0.54828 D20 2.60061 -0.00078 0.00000 0.03771 0.03776 2.63838 D21 -1.65720 -0.00542 0.00000 0.03895 0.03900 -1.61820 D22 -1.63149 0.01762 0.00000 0.05631 0.05604 -1.57544 D23 0.48682 0.01220 0.00000 0.02783 0.02783 0.51465 D24 2.51219 0.00756 0.00000 0.02907 0.02907 2.54126 D25 2.61688 0.00911 0.00000 0.05792 0.05774 2.67462 D26 -1.54800 0.00369 0.00000 0.02944 0.02953 -1.51847 D27 0.47736 -0.00095 0.00000 0.03067 0.03077 0.50814 D28 -0.52664 0.03578 0.00000 -0.02484 -0.02411 -0.55076 D29 1.64485 0.02063 0.00000 -0.03664 -0.03692 1.60793 D30 -2.58361 0.02600 0.00000 -0.03896 -0.03908 -2.62269 D31 -0.40118 -0.01342 0.00000 -0.10560 -0.10575 -0.50692 D32 -2.85755 -0.01550 0.00000 -0.03464 -0.03431 -2.89186 D33 -2.50691 -0.00613 0.00000 -0.06882 -0.06898 -2.57589 D34 1.31991 -0.00820 0.00000 0.00215 0.00245 1.32236 D35 1.75670 -0.00424 0.00000 -0.07451 -0.07487 1.68183 D36 -0.69967 -0.00632 0.00000 -0.00355 -0.00344 -0.70310 D37 -0.28040 0.01421 0.00000 -0.01555 -0.01531 -0.29570 D38 -2.15805 0.01026 0.00000 -0.00982 -0.00943 -2.16748 D39 2.09372 0.00540 0.00000 -0.00464 -0.00446 2.08926 D40 0.05250 0.03187 0.00000 0.04551 0.04482 0.09732 D41 2.38730 0.02745 0.00000 -0.07689 -0.07750 2.30980 D42 -3.10342 0.00733 0.00000 0.03770 0.03733 -3.06609 D43 -0.76862 0.00290 0.00000 -0.08470 -0.08499 -0.85361 D44 -0.02637 -0.01344 0.00000 -0.02614 -0.02677 -0.05314 D45 3.12675 0.00628 0.00000 -0.01972 -0.02054 3.10621 D46 -0.05686 -0.03787 0.00000 -0.04773 -0.04735 -0.10420 D47 2.50284 0.00392 0.00000 0.03486 0.03703 2.53988 D48 -2.50941 -0.05981 0.00000 0.02509 0.02221 -2.48719 D49 0.05029 -0.01801 0.00000 0.10768 0.10659 0.15688 D50 -1.40715 -0.04174 0.00000 0.00369 0.00386 -1.40329 D51 0.04286 0.03105 0.00000 0.03463 0.03476 0.07763 D52 -3.12854 -0.00686 0.00000 0.01602 0.01604 -3.11250 D53 2.33326 -0.06036 0.00000 -0.09490 -0.09467 2.23859 D54 -2.49991 0.01243 0.00000 -0.06396 -0.06377 -2.56368 D55 0.61187 -0.02548 0.00000 -0.08257 -0.08249 0.52938 D56 1.51346 -0.03113 0.00000 -0.00392 -0.00399 1.50947 D57 -0.00811 -0.01041 0.00000 -0.00381 -0.00376 -0.01187 D58 -3.12640 0.01929 0.00000 0.01035 0.01024 -3.11615 Item Value Threshold Converged? Maximum Force 0.259875 0.000450 NO RMS Force 0.037192 0.000300 NO Maximum Displacement 0.189314 0.001800 NO RMS Displacement 0.059100 0.001200 NO Predicted change in Energy=-8.719075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273089 0.630945 -0.943705 2 6 0 -1.204904 -0.766150 -1.108276 3 6 0 -0.009101 -1.438887 -1.172946 4 6 0 1.302287 -0.778986 -0.936362 5 6 0 1.286176 0.716261 -1.159734 6 6 0 -0.059110 1.327314 -0.829364 7 1 0 -2.250274 1.109348 -0.811629 8 1 0 -2.158033 -1.311939 -1.212113 9 1 0 0.132415 -2.296066 -1.851003 10 1 0 1.643384 -0.920995 0.164201 11 1 0 2.069530 1.160375 -0.485390 12 1 0 -0.014413 2.336287 -1.278265 13 1 0 2.065324 -1.258631 -1.607118 14 1 0 1.582523 0.990845 -2.206137 15 6 0 1.218042 1.248619 1.409997 16 6 0 -0.095984 0.907971 0.733545 17 6 0 -0.156346 -0.505200 0.817863 18 6 0 1.094652 -1.045044 1.370389 19 1 0 -1.078271 1.332074 0.982299 20 1 0 -1.107331 -1.020117 0.951681 21 8 0 1.905377 0.065432 1.729944 22 8 0 1.766037 2.296997 1.693048 23 8 0 1.550444 -2.153354 1.615453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408406 0.000000 3 C 2.436067 1.373573 0.000000 4 C 2.936073 2.513111 1.487003 0.000000 5 C 2.569783 2.899253 2.514474 1.511925 0.000000 6 C 1.404190 2.402754 2.787906 2.510250 1.514043 7 H 1.095994 2.167554 3.412757 4.025177 3.575217 8 H 2.151735 1.103233 2.153034 3.511963 3.997363 9 H 3.371353 2.163494 1.102063 2.122899 3.298959 10 H 3.484507 3.123446 2.187894 1.160927 2.135652 11 H 3.415180 3.849858 3.398471 2.133813 1.124999 12 H 2.145784 3.327354 3.776647 3.399342 2.080881 13 H 3.893022 3.344514 2.127026 1.123476 2.169659 14 H 3.142894 3.473051 3.082913 2.196171 1.121685 15 C 3.482408 4.033814 3.924304 3.102205 2.625179 16 C 2.067725 2.724828 3.024897 2.754919 2.351941 17 C 2.375092 2.208524 2.203808 2.297798 2.735640 18 C 3.710818 3.392568 2.800345 2.331308 3.088753 19 H 2.058889 2.964638 3.669663 3.715493 3.249329 20 H 2.519121 2.077846 2.428068 3.070685 3.633450 21 O 4.191760 4.291954 3.788795 2.861109 3.026091 22 O 4.354823 5.104584 5.032084 4.073148 3.296568 23 O 4.719529 4.115213 3.273806 2.908991 4.000774 6 7 8 9 10 6 C 0.000000 7 H 2.202050 0.000000 8 H 3.393763 2.455916 0.000000 9 H 3.769524 4.284197 2.573487 0.000000 10 H 2.990076 4.498345 4.061754 2.869650 0.000000 11 H 2.162706 4.332407 4.951035 4.190978 2.221637 12 H 1.105231 2.592722 4.231907 4.669934 3.929235 13 H 3.435875 4.986433 4.242124 2.207236 1.851919 14 H 2.168796 4.080322 4.503627 3.610086 3.045873 15 C 2.579156 4.121193 4.982950 4.937357 2.537745 16 C 1.618608 2.658774 3.600782 4.122852 2.587407 17 C 2.465953 3.105889 2.962832 3.226984 1.959385 18 C 3.434846 4.537746 4.161791 3.587244 1.330934 19 H 2.078662 2.154385 3.601684 4.759911 3.626708 20 H 3.127511 2.991689 2.423043 3.319646 2.862932 21 O 3.464335 4.981846 5.202321 4.641470 1.869018 22 O 3.260983 4.880028 6.071466 6.027043 3.564813 23 O 4.547840 5.566095 4.738766 3.747998 1.906169 11 12 13 14 15 11 H 0.000000 12 H 2.520762 0.000000 13 H 2.666436 4.166159 0.000000 14 H 1.796354 2.285030 2.377407 0.000000 15 C 2.079738 3.150987 4.013374 3.643586 0.000000 16 C 2.497792 2.468627 3.852807 3.386146 1.516671 17 C 3.070364 3.533829 3.374020 3.795576 2.305525 18 C 3.042724 4.436078 3.139008 4.144201 2.297321 19 H 3.477391 2.692655 4.826906 4.166820 2.337294 20 H 4.112440 4.175234 4.082901 4.609892 3.280941 21 O 2.476600 4.229858 3.593704 4.056274 1.405250 22 O 2.475805 3.464137 4.860366 4.116231 1.216353 23 O 3.957750 5.565901 3.383873 4.948896 3.424343 16 17 18 19 20 16 C 0.000000 17 C 1.416971 0.000000 18 C 2.374332 1.470276 0.000000 19 H 1.098467 2.062174 3.243902 0.000000 20 H 2.188134 1.089687 2.241576 2.352570 0.000000 21 O 2.389170 2.325557 1.421165 3.326487 3.295530 22 O 2.513397 3.509105 3.424048 3.086475 4.450743 23 O 3.586112 2.503137 1.223174 4.411262 2.964554 21 22 23 21 O 0.000000 22 O 2.236216 0.000000 23 O 2.249910 4.456246 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861573 -1.143325 -0.656389 2 6 0 -2.308238 0.188027 -0.548688 3 6 0 -1.803170 1.056929 0.387590 4 6 0 -0.653945 0.716719 1.267771 5 6 0 -0.440123 -0.768699 1.451435 6 6 0 -0.853683 -1.559468 0.228333 7 1 0 -2.233671 -1.770368 -1.474658 8 1 0 -3.109835 0.511317 -1.234288 9 1 0 -2.448192 1.789729 0.898955 10 1 0 0.340383 1.116845 0.821720 11 1 0 0.658208 -0.924623 1.638459 12 1 0 -0.898597 -2.604444 0.585463 13 1 0 -0.815802 1.207021 2.265572 14 1 0 -0.970534 -1.163564 2.357483 15 6 0 1.580079 -0.835204 -0.223654 16 6 0 0.183578 -0.882225 -0.813457 17 6 0 -0.159469 0.484313 -0.964123 18 6 0 0.875766 1.346246 -0.374994 19 1 0 -0.118526 -1.436983 -1.712125 20 1 0 -0.773881 0.820799 -1.798805 21 8 0 1.929417 0.496485 0.057944 22 8 0 2.400036 -1.689645 0.054039 23 8 0 1.047437 2.547459 -0.220823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2891003 1.0170440 0.7404501 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 485.4146076404 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.155297464682 A.U. after 17 cycles Convg = 0.4004D-08 -V/T = 1.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.066226114 -0.059626292 -0.090774093 2 6 -0.055242610 0.040641115 -0.047780586 3 6 0.033360772 0.018297702 -0.011530996 4 6 0.028099264 0.003323133 -0.065064184 5 6 0.007315979 -0.005110550 -0.033313845 6 6 0.047874873 0.008213765 0.012202117 7 1 -0.000207572 0.004109437 -0.006255878 8 1 0.001018658 -0.002268383 -0.000498375 9 1 -0.010411127 -0.020490342 0.019910682 10 1 0.045604178 -0.007346456 -0.105080749 11 1 0.005371598 0.004246238 -0.008516505 12 1 -0.008400613 0.014347621 0.018124216 13 1 0.003680683 0.001292978 0.002649117 14 1 -0.000687460 -0.003168029 -0.001320913 15 6 -0.007800377 0.000747008 0.014211860 16 6 0.019654279 0.065007995 0.026613758 17 6 -0.026047351 -0.084047881 0.081363591 18 6 -0.027698636 0.000056937 0.080771179 19 1 -0.000669963 0.024342642 0.038227872 20 1 -0.002281763 -0.006975449 0.018504111 21 8 0.009034008 0.020827424 0.028051844 22 8 0.002806609 0.004825972 0.003452456 23 8 0.001852685 -0.021246587 0.026053320 ------------------------------------------------------------------- Cartesian Forces: Max 0.105080749 RMS 0.034171165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.188320995 RMS 0.026735531 Search for a saddle point. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.23935 0.00513 0.01134 0.01489 0.01520 Eigenvalues --- 0.01714 0.02143 0.02512 0.02773 0.03036 Eigenvalues --- 0.03220 0.03752 0.04149 0.04547 0.04869 Eigenvalues --- 0.05316 0.05437 0.06035 0.06669 0.07631 Eigenvalues --- 0.07670 0.08779 0.08913 0.09505 0.10346 Eigenvalues --- 0.10537 0.10705 0.11483 0.12308 0.15639 Eigenvalues --- 0.16573 0.18781 0.19655 0.20792 0.23254 Eigenvalues --- 0.23767 0.27263 0.31324 0.31563 0.31950 Eigenvalues --- 0.32679 0.33699 0.34809 0.35289 0.36103 Eigenvalues --- 0.36868 0.37181 0.38104 0.39014 0.39601 Eigenvalues --- 0.41829 0.42417 0.47733 0.50308 0.53458 Eigenvalues --- 0.63980 0.71779 0.75629 0.86647 1.14428 Eigenvalues --- 1.21113 1.26441 1.81113 Eigenvectors required to have negative eigenvalues: R21 R1 R4 D48 R7 1 -0.26511 0.24617 0.22995 -0.21778 0.21724 D47 D5 D9 D13 D41 1 0.21224 -0.20017 0.19606 -0.19436 0.19329 RFO step: Lambda0=9.625153388D-04 Lambda=-1.43582257D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.04583462 RMS(Int)= 0.00085188 Iteration 2 RMS(Cart)= 0.00131302 RMS(Int)= 0.00022317 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00022317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66150 -0.01616 0.00000 -0.04720 -0.04721 2.61429 R2 2.65353 0.05459 0.00000 0.03610 0.03603 2.68956 R3 2.07113 0.00122 0.00000 0.00065 0.00065 2.07178 R4 3.89074 0.08172 0.00000 0.15330 0.15322 4.04395 R5 2.59568 0.05605 0.00000 0.03614 0.03618 2.63186 R6 2.08481 0.00029 0.00000 -0.00087 -0.00087 2.08394 R7 3.92656 0.05414 0.00000 0.11370 0.11391 4.04047 R8 2.81003 0.02147 0.00000 0.00285 0.00294 2.81297 R9 2.08260 0.00235 0.00000 0.00255 0.00255 2.08515 R10 2.85712 0.01008 0.00000 0.00231 0.00216 2.85929 R11 2.19383 0.08208 0.00000 -0.00803 -0.00817 2.18567 R12 2.12306 0.00037 0.00000 -0.00148 -0.00148 2.12158 R13 2.86113 0.02186 0.00000 0.00103 0.00106 2.86218 R14 2.12594 0.00031 0.00000 0.00349 0.00349 2.12943 R15 2.11968 0.00028 0.00000 -0.00149 -0.00149 2.11819 R16 2.08858 0.00540 0.00000 0.00664 0.00664 2.09523 R17 2.51510 0.18832 0.00000 0.18080 0.18068 2.69578 R18 2.86609 0.00629 0.00000 -0.02084 -0.02097 2.84512 R19 2.65554 0.00469 0.00000 -0.00538 -0.00552 2.65002 R20 2.29857 0.00623 0.00000 0.00324 0.00324 2.30181 R21 2.67769 0.06407 0.00000 0.05129 0.05137 2.72906 R22 2.07580 -0.00249 0.00000 0.01122 0.01124 2.08704 R23 2.77842 -0.00934 0.00000 0.00132 0.00157 2.77999 R24 2.05921 0.00006 0.00000 0.00302 0.00299 2.06220 R25 2.68561 0.02948 0.00000 -0.00148 -0.00144 2.68418 R26 2.31146 0.02516 0.00000 -0.00124 -0.00124 2.31022 A1 2.04834 -0.01155 0.00000 0.00560 0.00489 2.05323 A2 2.08316 0.00811 0.00000 0.01146 0.01133 2.09450 A3 2.14663 0.00310 0.00000 -0.02111 -0.02111 2.12553 A4 2.13351 -0.00301 0.00000 -0.01635 -0.01665 2.11687 A5 2.04870 0.00419 0.00000 0.02342 0.02353 2.07223 A6 2.10064 -0.00117 0.00000 -0.00674 -0.00663 2.09401 A7 2.14471 0.01467 0.00000 0.02700 0.02684 2.17155 A8 2.11964 -0.01536 0.00000 -0.04038 -0.04067 2.07897 A9 1.90690 0.00688 0.00000 0.02166 0.02190 1.92880 A10 1.98885 -0.01515 0.00000 -0.01687 -0.01720 1.97164 A11 1.93441 -0.02203 0.00000 -0.01605 -0.01590 1.91852 A12 1.89074 0.01935 0.00000 0.02037 0.02034 1.91108 A13 1.83813 0.03375 0.00000 0.01596 0.01589 1.85402 A14 1.91904 -0.01030 0.00000 0.01140 0.01171 1.93075 A15 1.89043 -0.00593 0.00000 -0.01568 -0.01569 1.87473 A16 1.95667 0.00487 0.00000 0.00207 0.00148 1.95816 A17 1.86966 -0.00268 0.00000 -0.00889 -0.00846 1.86120 A18 1.95747 -0.00002 0.00000 0.00933 0.00923 1.96669 A19 1.90560 -0.00373 0.00000 -0.00314 -0.00326 1.90234 A20 1.91719 0.00277 0.00000 -0.00200 -0.00159 1.91561 A21 1.85312 -0.00190 0.00000 0.00214 0.00207 1.85519 A22 2.15347 0.00764 0.00000 -0.00873 -0.00907 2.14440 A23 2.04274 -0.01049 0.00000 -0.02765 -0.02724 2.01551 A24 1.81716 0.00826 0.00000 0.02447 0.02429 1.84145 A25 2.41797 0.01016 0.00000 0.01883 0.01810 2.43607 A26 1.91368 0.00022 0.00000 0.00207 0.00186 1.91555 A27 2.32912 0.00104 0.00000 0.00339 0.00346 2.33257 A28 2.04021 -0.00151 0.00000 -0.00569 -0.00562 2.03459 A29 1.80736 0.00046 0.00000 0.01401 0.01402 1.82138 A30 2.19819 0.01865 0.00000 -0.00750 -0.00756 2.19063 A31 1.91079 -0.01166 0.00000 0.00062 0.00066 1.91145 A32 1.93083 -0.01377 0.00000 -0.03533 -0.03527 1.89556 A33 2.11268 -0.01151 0.00000 0.01557 0.01537 2.12805 A34 2.12105 0.03458 0.00000 0.03203 0.03206 2.15311 A35 1.54680 -0.02423 0.00000 -0.02223 -0.02253 1.52427 A36 1.49198 0.05827 0.00000 0.01486 0.01527 1.50725 A37 1.68343 -0.00068 0.00000 0.01391 0.01391 1.69734 A38 1.86875 0.00795 0.00000 0.02021 0.02036 1.88911 A39 2.38189 -0.00842 0.00000 -0.01034 -0.01030 2.37158 A40 2.03169 -0.00043 0.00000 -0.00998 -0.01017 2.02152 A41 1.89787 0.00247 0.00000 -0.00153 -0.00156 1.89631 D1 -0.01328 -0.00298 0.00000 -0.03126 -0.03143 -0.04471 D2 -3.12723 -0.00354 0.00000 -0.04491 -0.04511 3.11085 D3 -3.05033 0.00036 0.00000 0.01189 0.01226 -3.03806 D4 0.11891 -0.00020 0.00000 -0.00176 -0.00141 0.11749 D5 0.23170 0.00390 0.00000 0.07241 0.07237 0.30407 D6 2.52904 0.01401 0.00000 0.06710 0.06730 2.59634 D7 -3.01855 0.00071 0.00000 0.02975 0.02999 -2.98856 D8 -0.72121 0.01082 0.00000 0.02444 0.02491 -0.69630 D9 0.11317 0.00520 0.00000 -0.02237 -0.02241 0.09075 D10 -2.48452 -0.01061 0.00000 -0.04704 -0.04645 -2.53096 D11 -3.05687 0.00586 0.00000 -0.00786 -0.00810 -3.06498 D12 0.62863 -0.00995 0.00000 -0.03253 -0.03214 0.59649 D13 -0.39924 -0.00379 0.00000 0.03931 0.03929 -0.35995 D14 1.67030 0.01367 0.00000 0.03700 0.03714 1.70744 D15 -2.54114 0.00543 0.00000 0.02100 0.02098 -2.52016 D16 2.25572 0.00380 0.00000 0.04382 0.04412 2.29984 D17 -1.95792 0.02126 0.00000 0.04151 0.04197 -1.91595 D18 0.11382 0.01302 0.00000 0.02551 0.02581 0.13963 D19 0.54828 0.00139 0.00000 -0.00424 -0.00394 0.54434 D20 2.63838 -0.00207 0.00000 -0.01261 -0.01248 2.62589 D21 -1.61820 -0.00600 0.00000 -0.01034 -0.01013 -1.62834 D22 -1.57544 0.01454 0.00000 0.01478 0.01520 -1.56024 D23 0.51465 0.01108 0.00000 0.00641 0.00666 0.52131 D24 2.54126 0.00715 0.00000 0.00868 0.00901 2.55027 D25 2.67462 0.00820 0.00000 0.01892 0.01906 2.69368 D26 -1.51847 0.00474 0.00000 0.01055 0.01052 -1.50795 D27 0.50814 0.00081 0.00000 0.01283 0.01287 0.52100 D28 -0.55076 0.04115 0.00000 0.02313 0.02331 -0.52745 D29 1.60793 0.03145 0.00000 0.00344 0.00319 1.61112 D30 -2.62269 0.03410 0.00000 0.01733 0.01724 -2.60545 D31 -0.50692 -0.00846 0.00000 -0.05745 -0.05701 -0.56393 D32 -2.89186 -0.00992 0.00000 -0.03386 -0.03347 -2.92533 D33 -2.57589 -0.00569 0.00000 -0.04563 -0.04531 -2.62120 D34 1.32236 -0.00715 0.00000 -0.02204 -0.02178 1.30058 D35 1.68183 -0.00283 0.00000 -0.04527 -0.04506 1.63677 D36 -0.70310 -0.00429 0.00000 -0.02168 -0.02153 -0.72463 D37 -0.29570 0.02367 0.00000 0.03689 0.03677 -0.25893 D38 -2.16748 0.01639 0.00000 0.01533 0.01529 -2.15219 D39 2.08926 0.01173 0.00000 0.02454 0.02432 2.11358 D40 0.09732 0.01876 0.00000 0.00382 0.00383 0.10115 D41 2.30980 0.01755 0.00000 0.01363 0.01363 2.32343 D42 -3.06609 0.00381 0.00000 -0.00979 -0.00982 -3.07591 D43 -0.85361 0.00260 0.00000 0.00002 -0.00002 -0.85363 D44 -0.05314 -0.00794 0.00000 0.00006 0.00000 -0.05314 D45 3.10621 0.00420 0.00000 0.01103 0.01094 3.11715 D46 -0.10420 -0.02276 0.00000 -0.00452 -0.00445 -0.10865 D47 2.53988 0.00554 0.00000 0.02734 0.02743 2.56730 D48 -2.48719 -0.03862 0.00000 -0.00610 -0.00608 -2.49327 D49 0.15688 -0.01033 0.00000 0.02575 0.02580 0.18268 D50 -1.40329 -0.03401 0.00000 -0.00293 -0.00293 -1.40622 D51 0.07763 0.01908 0.00000 0.00468 0.00458 0.08221 D52 -3.11250 -0.00631 0.00000 0.00162 0.00162 -3.11088 D53 2.23859 -0.04711 0.00000 -0.02938 -0.02943 2.20916 D54 -2.56368 0.00599 0.00000 -0.02176 -0.02192 -2.58560 D55 0.52938 -0.01941 0.00000 -0.02483 -0.02488 0.50450 D56 1.50947 -0.01539 0.00000 -0.02517 -0.02518 1.48429 D57 -0.01187 -0.00734 0.00000 -0.00454 -0.00454 -0.01641 D58 -3.11615 0.01250 0.00000 -0.00197 -0.00203 -3.11818 Item Value Threshold Converged? Maximum Force 0.188321 0.000450 NO RMS Force 0.026736 0.000300 NO Maximum Displacement 0.141477 0.001800 NO RMS Displacement 0.046065 0.001200 NO Predicted change in Energy=-6.649838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276345 0.646217 -1.005649 2 6 0 -1.226977 -0.730656 -1.130745 3 6 0 -0.011988 -1.410404 -1.168315 4 6 0 1.317065 -0.769743 -0.970866 5 6 0 1.294628 0.723501 -1.213972 6 6 0 -0.042554 1.340704 -0.860381 7 1 0 -2.241417 1.151116 -0.880468 8 1 0 -2.173897 -1.289579 -1.214733 9 1 0 0.081854 -2.307598 -1.803731 10 1 0 1.665597 -0.914009 0.122500 11 1 0 2.090862 1.169969 -0.553321 12 1 0 -0.018390 2.364274 -1.285868 13 1 0 2.074840 -1.266926 -1.633457 14 1 0 1.570604 0.994362 -2.266057 15 6 0 1.200078 1.237844 1.456829 16 6 0 -0.095987 0.877209 0.780880 17 6 0 -0.157340 -0.562937 0.869229 18 6 0 1.111388 -1.053326 1.429585 19 1 0 -1.085654 1.304163 1.021715 20 1 0 -1.104507 -1.094984 0.972547 21 8 0 1.903420 0.070367 1.786731 22 8 0 1.740969 2.294924 1.728323 23 8 0 1.593084 -2.147387 1.685601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383425 0.000000 3 C 2.419659 1.392719 0.000000 4 C 2.954984 2.549360 1.488561 0.000000 5 C 2.580557 2.912042 2.502575 1.513070 0.000000 6 C 1.423255 2.401350 2.768457 2.512918 1.514603 7 H 1.096338 2.152392 3.408019 4.044832 3.577387 8 H 2.143973 1.102772 2.165780 3.537868 4.010381 9 H 3.347636 2.157011 1.103412 2.141123 3.317560 10 H 3.515971 3.157725 2.174144 1.156606 2.145977 11 H 3.437586 3.867020 3.385044 2.129692 1.126846 12 H 2.147719 3.326160 3.776514 3.421218 2.102694 13 H 3.909566 3.382647 2.142848 1.122694 2.178646 14 H 3.132882 3.477222 3.080996 2.203150 1.120897 15 C 3.542103 4.057231 3.920932 3.152427 2.721519 16 C 2.153669 2.742021 3.006591 2.788867 2.436569 17 C 2.495876 2.274236 2.211540 2.366978 2.846552 18 C 3.810523 3.482436 2.852817 2.425879 3.190468 19 H 2.139968 2.965392 3.649365 3.747602 3.316806 20 H 2.640941 2.138124 2.424124 3.121962 3.720699 21 O 4.270819 4.353468 3.820179 2.941758 3.130723 22 O 4.392837 5.112446 5.019245 4.105788 3.365365 23 O 4.825005 4.229855 3.356224 3.005147 4.091283 6 7 8 9 10 6 C 0.000000 7 H 2.207113 0.000000 8 H 3.403906 2.464403 0.000000 9 H 3.770345 4.267635 2.543952 0.000000 10 H 2.994590 4.531605 4.083008 2.856694 0.000000 11 H 2.162152 4.344655 4.967394 4.206318 2.231714 12 H 1.108747 2.564753 4.242867 4.701556 3.945435 13 H 3.446845 5.004398 4.269380 2.254770 1.837231 14 H 2.167523 4.059056 4.510316 3.651447 3.058776 15 C 2.631383 4.161053 4.990873 4.944880 2.574416 16 C 1.706289 2.727265 3.604879 4.105465 2.597134 17 C 2.574602 3.216022 2.989550 3.200901 2.000987 18 C 3.508120 4.630034 4.223900 3.617661 1.426543 19 H 2.152133 2.231034 3.593533 4.731918 3.646677 20 H 3.227994 3.125891 2.442470 3.253553 2.903240 21 O 3.522467 5.045953 5.242399 4.675921 1.948132 22 O 3.285251 4.896272 6.069301 6.034176 3.589094 23 O 4.617804 5.671704 4.830933 3.805907 1.992426 11 12 13 14 15 11 H 0.000000 12 H 2.532180 0.000000 13 H 2.665597 4.205716 0.000000 14 H 1.798602 2.315670 2.401637 0.000000 15 C 2.199729 3.205604 4.072954 3.749193 0.000000 16 C 2.578392 2.547319 3.890865 3.474920 1.505572 17 C 3.175062 3.637625 3.426611 3.903970 2.330380 18 C 3.135973 4.508889 3.218088 4.249903 2.293048 19 H 3.548098 2.754602 4.863040 4.238057 2.327722 20 H 4.203411 4.271599 4.114495 4.691496 3.314773 21 O 2.592316 4.289083 3.676333 4.170086 1.402330 22 O 2.567848 3.490773 4.909155 4.204230 1.218068 23 O 4.033039 5.637514 3.467485 5.048435 3.415638 16 17 18 19 20 16 C 0.000000 17 C 1.444157 0.000000 18 C 2.367602 1.471105 0.000000 19 H 1.104415 2.090714 3.248247 0.000000 20 H 2.223374 1.091271 2.262920 2.399725 0.000000 21 O 2.379150 2.342992 1.420406 3.322960 3.326944 22 O 2.506386 3.536805 3.419999 3.077449 4.489922 23 O 3.580455 2.498185 1.222515 4.419228 2.982112 21 22 23 21 O 0.000000 22 O 2.231245 0.000000 23 O 2.241644 4.444977 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.984772 -1.011526 -0.676280 2 6 0 -2.307324 0.331437 -0.597070 3 6 0 -1.729341 1.158723 0.362722 4 6 0 -0.655403 0.734870 1.302307 5 6 0 -0.580577 -0.766464 1.474872 6 6 0 -0.998806 -1.507905 0.222127 7 1 0 -2.376422 -1.621882 -1.498492 8 1 0 -3.047516 0.741420 -1.304274 9 1 0 -2.331883 1.970403 0.805030 10 1 0 0.376119 1.065414 0.896795 11 1 0 0.495060 -1.011662 1.704357 12 1 0 -1.124400 -2.565206 0.531418 13 1 0 -0.804199 1.239962 2.293863 14 1 0 -1.179755 -1.131488 2.349031 15 6 0 1.529078 -0.938458 -0.235811 16 6 0 0.155875 -0.847203 -0.846332 17 6 0 -0.079688 0.570582 -0.987703 18 6 0 1.029559 1.296604 -0.350038 19 1 0 -0.175376 -1.369340 -1.761415 20 1 0 -0.669779 0.978398 -1.810109 21 8 0 1.992861 0.346281 0.081803 22 8 0 2.262053 -1.868435 0.049811 23 8 0 1.315904 2.469655 -0.158986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698777 0.9836136 0.7248072 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.7977626762 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.916905387992E-01 A.U. after 16 cycles Convg = 0.5242D-08 -V/T = 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037306546 -0.031148925 -0.061608820 2 6 -0.032452418 0.020033418 -0.043620343 3 6 0.020145571 0.017648875 -0.001308527 4 6 0.016677622 0.004397026 -0.046243698 5 6 0.001691339 -0.001750266 -0.017312878 6 6 0.028595747 -0.010484761 0.026585610 7 1 0.000098093 0.004515018 -0.005688939 8 1 0.001468467 -0.002418492 -0.000935030 9 1 -0.007672056 -0.016975936 0.020563334 10 1 0.035096210 -0.005891237 -0.080567206 11 1 0.002322672 0.004229817 -0.006018588 12 1 -0.006013803 0.010146841 0.020830547 13 1 0.001687246 0.001535286 0.000886215 14 1 -0.001015912 -0.003484336 -0.001359051 15 6 -0.005960544 0.002598822 0.007162502 16 6 0.007691080 0.040016340 0.000949805 17 6 -0.017463678 -0.046846285 0.043828516 18 6 -0.021980984 -0.001264850 0.060666549 19 1 0.004442329 0.018961056 0.028489641 20 1 0.000892168 -0.004075005 0.017034426 21 8 0.004934818 0.011607384 0.018222421 22 8 0.001596233 0.003060442 0.002496857 23 8 0.002526345 -0.014410230 0.016946657 ------------------------------------------------------------------- Cartesian Forces: Max 0.080567206 RMS 0.023063321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.120842670 RMS 0.015652254 Search for a saddle point. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.25079 0.00165 0.00807 0.01454 0.01530 Eigenvalues --- 0.01692 0.02209 0.02502 0.02760 0.03012 Eigenvalues --- 0.03199 0.03994 0.04155 0.04609 0.04972 Eigenvalues --- 0.05148 0.05632 0.05984 0.06702 0.07556 Eigenvalues --- 0.08110 0.08730 0.09016 0.09925 0.10295 Eigenvalues --- 0.10651 0.10885 0.11435 0.12088 0.15829 Eigenvalues --- 0.17410 0.17781 0.19990 0.21550 0.23253 Eigenvalues --- 0.23944 0.27336 0.31354 0.31777 0.31967 Eigenvalues --- 0.33105 0.34384 0.34742 0.35376 0.36000 Eigenvalues --- 0.36816 0.37241 0.38320 0.38966 0.39616 Eigenvalues --- 0.41775 0.42616 0.47705 0.50272 0.53454 Eigenvalues --- 0.63736 0.71706 0.75268 0.86470 1.15549 Eigenvalues --- 1.21134 1.26004 1.85408 Eigenvectors required to have negative eigenvalues: R21 R1 D5 D48 D13 1 -0.27008 0.24695 -0.22785 -0.22105 -0.20896 D9 D47 D31 D41 R4 1 0.20719 0.20006 0.19439 0.18320 0.17723 RFO step: Lambda0=2.132597036D-03 Lambda=-9.74133021D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.04953168 RMS(Int)= 0.00131537 Iteration 2 RMS(Cart)= 0.00195583 RMS(Int)= 0.00018093 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00018092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61429 -0.01056 0.00000 0.02547 0.02543 2.63972 R2 2.68956 0.03292 0.00000 0.01096 0.01085 2.70041 R3 2.07178 0.00134 0.00000 0.00074 0.00074 2.07252 R4 4.04395 0.04787 0.00000 0.14090 0.14082 4.18477 R5 2.63186 0.02453 0.00000 -0.01561 -0.01554 2.61632 R6 2.08394 0.00004 0.00000 0.00013 0.00013 2.08406 R7 4.04047 0.03150 0.00000 0.15051 0.15062 4.19109 R8 2.81297 0.01157 0.00000 -0.00879 -0.00866 2.80431 R9 2.08515 0.00131 0.00000 0.00268 0.00268 2.08783 R10 2.85929 -0.00216 0.00000 -0.00174 -0.00176 2.85753 R11 2.18567 0.03918 0.00000 -0.00832 -0.00836 2.17731 R12 2.12158 -0.00006 0.00000 -0.00088 -0.00088 2.12071 R13 2.86218 0.01537 0.00000 0.00724 0.00719 2.86937 R14 2.12943 -0.00021 0.00000 -0.00065 -0.00065 2.12878 R15 2.11819 0.00018 0.00000 -0.00136 -0.00136 2.11683 R16 2.09523 0.00124 0.00000 -0.00045 -0.00045 2.09478 R17 2.69578 0.12084 0.00000 0.18568 0.18564 2.88141 R18 2.84512 0.00242 0.00000 0.00504 0.00494 2.85006 R19 2.65002 0.00428 0.00000 0.00377 0.00362 2.65364 R20 2.30181 0.00392 0.00000 0.00166 0.00166 2.30348 R21 2.72906 0.04666 0.00000 0.00187 0.00199 2.73105 R22 2.08704 -0.00219 0.00000 -0.00673 -0.00671 2.08033 R23 2.77999 0.00226 0.00000 -0.01364 -0.01346 2.76652 R24 2.06220 -0.00116 0.00000 -0.01454 -0.01455 2.04765 R25 2.68418 0.01862 0.00000 -0.00030 -0.00030 2.68388 R26 2.31022 0.01744 0.00000 0.00084 0.00084 2.31106 A1 2.05323 -0.00601 0.00000 -0.00357 -0.00406 2.04917 A2 2.09450 0.00502 0.00000 0.00282 0.00293 2.09742 A3 2.12553 0.00009 0.00000 -0.00268 -0.00260 2.12293 A4 2.11687 -0.00655 0.00000 0.00556 0.00536 2.12222 A5 2.07223 0.00643 0.00000 0.00052 0.00060 2.07282 A6 2.09401 0.00023 0.00000 -0.00595 -0.00588 2.08813 A7 2.17155 0.01209 0.00000 -0.00569 -0.00595 2.16560 A8 2.07897 -0.00889 0.00000 -0.00467 -0.00515 2.07382 A9 1.92880 0.00086 0.00000 0.02972 0.02955 1.95835 A10 1.97164 -0.00313 0.00000 0.01062 0.01055 1.98220 A11 1.91852 -0.00020 0.00000 0.02177 0.02182 1.94034 A12 1.91108 0.00163 0.00000 -0.01222 -0.01245 1.89863 A13 1.85402 -0.00602 0.00000 -0.04821 -0.04808 1.80594 A14 1.93075 0.00605 0.00000 0.01606 0.01625 1.94700 A15 1.87473 0.00167 0.00000 0.01183 0.01193 1.88666 A16 1.95816 -0.00579 0.00000 -0.00286 -0.00343 1.95472 A17 1.86120 -0.00269 0.00000 -0.01006 -0.00987 1.85133 A18 1.96669 0.00624 0.00000 0.01318 0.01324 1.97994 A19 1.90234 0.00070 0.00000 -0.00305 -0.00309 1.89925 A20 1.91561 0.00344 0.00000 0.00652 0.00676 1.92237 A21 1.85519 -0.00204 0.00000 -0.00492 -0.00493 1.85026 A22 2.14440 0.00541 0.00000 -0.02095 -0.02125 2.12315 A23 2.01551 -0.00933 0.00000 -0.00998 -0.00969 2.00581 A24 1.84145 0.00479 0.00000 0.03025 0.03040 1.87185 A25 2.43607 -0.00153 0.00000 0.00191 0.00168 2.43775 A26 1.91555 0.00123 0.00000 -0.00222 -0.00234 1.91321 A27 2.33257 0.00016 0.00000 0.00207 0.00212 2.33469 A28 2.03459 -0.00163 0.00000 -0.00004 0.00002 2.03460 A29 1.82138 -0.00257 0.00000 -0.00987 -0.00968 1.81170 A30 2.19063 0.00319 0.00000 -0.03439 -0.03441 2.15622 A31 1.91145 0.00039 0.00000 0.04389 0.04395 1.95541 A32 1.89556 -0.00567 0.00000 0.01189 0.01141 1.90697 A33 2.12805 -0.00443 0.00000 0.00661 0.00573 2.13378 A34 2.15311 0.01521 0.00000 0.01023 0.00954 2.16266 A35 1.52427 -0.01618 0.00000 0.00506 0.00507 1.52934 A36 1.50725 0.02467 0.00000 0.02083 0.02098 1.52823 A37 1.69734 0.00751 0.00000 -0.01524 -0.01524 1.68210 A38 1.88911 -0.00111 0.00000 -0.00665 -0.00660 1.88250 A39 2.37158 0.00220 0.00000 0.01051 0.01049 2.38207 A40 2.02152 -0.00165 0.00000 -0.00416 -0.00421 2.01731 A41 1.89631 0.00634 0.00000 0.00376 0.00371 1.90002 D1 -0.04471 0.00089 0.00000 -0.02116 -0.02133 -0.06604 D2 3.11085 -0.00873 0.00000 -0.03253 -0.03256 3.07829 D3 -3.03806 0.00767 0.00000 0.00451 0.00440 -3.03366 D4 0.11749 -0.00195 0.00000 -0.00686 -0.00683 0.11067 D5 0.30407 0.01334 0.00000 0.05879 0.05861 0.36268 D6 2.59634 0.01603 0.00000 0.07202 0.07205 2.66839 D7 -2.98856 0.00687 0.00000 0.03313 0.03297 -2.95558 D8 -0.69630 0.00955 0.00000 0.04636 0.04642 -0.64988 D9 0.09075 -0.01107 0.00000 -0.02316 -0.02317 0.06758 D10 -2.53096 -0.02044 0.00000 -0.07672 -0.07634 -2.60730 D11 -3.06498 -0.00128 0.00000 -0.01160 -0.01180 -3.07677 D12 0.59649 -0.01065 0.00000 -0.06516 -0.06496 0.53153 D13 -0.35995 0.00730 0.00000 0.02323 0.02327 -0.33668 D14 1.70744 -0.00244 0.00000 -0.01601 -0.01596 1.69148 D15 -2.52016 0.00045 0.00000 0.00397 0.00401 -2.51615 D16 2.29984 0.01310 0.00000 0.06498 0.06523 2.36507 D17 -1.91595 0.00337 0.00000 0.02575 0.02600 -1.88995 D18 0.13963 0.00626 0.00000 0.04573 0.04597 0.18561 D19 0.54434 0.00104 0.00000 0.01747 0.01759 0.56193 D20 2.62589 -0.00313 0.00000 0.00572 0.00574 2.63163 D21 -1.62834 -0.00388 0.00000 0.00070 0.00075 -1.62758 D22 -1.56024 0.00712 0.00000 0.01635 0.01649 -1.54376 D23 0.52131 0.00296 0.00000 0.00460 0.00463 0.52594 D24 2.55027 0.00220 0.00000 -0.00042 -0.00035 2.54992 D25 2.69368 0.00545 0.00000 0.02130 0.02149 2.71517 D26 -1.50795 0.00128 0.00000 0.00955 0.00964 -1.49832 D27 0.52100 0.00053 0.00000 0.00453 0.00465 0.52566 D28 -0.52745 0.00118 0.00000 -0.02091 -0.02073 -0.54817 D29 1.61112 -0.00642 0.00000 -0.02518 -0.02543 1.58568 D30 -2.60545 -0.00165 0.00000 -0.02539 -0.02544 -2.63089 D31 -0.56393 -0.01555 0.00000 -0.05312 -0.05303 -0.61696 D32 -2.92533 -0.01217 0.00000 -0.05163 -0.05153 -2.97686 D33 -2.62120 -0.00917 0.00000 -0.03697 -0.03685 -2.65805 D34 1.30058 -0.00578 0.00000 -0.03547 -0.03535 1.26523 D35 1.63677 -0.00903 0.00000 -0.03298 -0.03293 1.60384 D36 -0.72463 -0.00565 0.00000 -0.03148 -0.03143 -0.75606 D37 -0.25893 -0.00052 0.00000 -0.00993 -0.00995 -0.26888 D38 -2.15219 0.00099 0.00000 -0.00137 -0.00163 -2.15381 D39 2.11358 0.00001 0.00000 0.00038 0.00034 2.11392 D40 0.10115 0.01133 0.00000 0.01730 0.01721 0.11836 D41 2.32343 0.01187 0.00000 0.04271 0.04267 2.36610 D42 -3.07591 0.00227 0.00000 0.01033 0.01026 -3.06565 D43 -0.85363 0.00281 0.00000 0.03573 0.03572 -0.81791 D44 -0.05314 -0.00416 0.00000 -0.00240 -0.00245 -0.05558 D45 3.11715 0.00314 0.00000 0.00319 0.00310 3.12025 D46 -0.10865 -0.01457 0.00000 -0.02649 -0.02658 -0.13523 D47 2.56730 0.00011 0.00000 0.03479 0.03478 2.60208 D48 -2.49327 -0.01698 0.00000 -0.00691 -0.00690 -2.50017 D49 0.18268 -0.00230 0.00000 0.05437 0.05446 0.23714 D50 -1.40622 -0.00797 0.00000 0.00229 0.00229 -1.40393 D51 0.08221 0.01273 0.00000 0.02646 0.02651 0.10872 D52 -3.11088 -0.00225 0.00000 0.01804 0.01812 -3.09276 D53 2.20916 -0.01640 0.00000 -0.05890 -0.05908 2.15008 D54 -2.58560 0.00430 0.00000 -0.03473 -0.03486 -2.62046 D55 0.50450 -0.01068 0.00000 -0.04315 -0.04325 0.46125 D56 1.48429 -0.01468 0.00000 -0.00129 -0.00135 1.48294 D57 -0.01641 -0.00594 0.00000 -0.01418 -0.01410 -0.03051 D58 -3.11818 0.00552 0.00000 -0.00818 -0.00821 -3.12640 Item Value Threshold Converged? Maximum Force 0.120843 0.000450 NO RMS Force 0.015652 0.000300 NO Maximum Displacement 0.255410 0.001800 NO RMS Displacement 0.050334 0.001200 NO Predicted change in Energy=-4.270285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274343 0.620858 -1.024184 2 6 0 -1.215718 -0.765059 -1.188732 3 6 0 -0.007630 -1.440011 -1.231075 4 6 0 1.313059 -0.794589 -1.027613 5 6 0 1.290286 0.704477 -1.224701 6 6 0 -0.040550 1.311516 -0.817355 7 1 0 -2.242030 1.119870 -0.892345 8 1 0 -2.158776 -1.327909 -1.289204 9 1 0 0.066734 -2.361485 -1.836062 10 1 0 1.672871 -0.916894 0.060091 11 1 0 2.098080 1.119032 -0.557905 12 1 0 -0.035401 2.368701 -1.150711 13 1 0 2.063682 -1.287566 -1.700622 14 1 0 1.556213 1.021159 -2.265755 15 6 0 1.205640 1.267025 1.480401 16 6 0 -0.094251 0.911121 0.803466 17 6 0 -0.165205 -0.526996 0.927616 18 6 0 1.099532 -1.028015 1.468595 19 1 0 -1.055043 1.393965 1.039347 20 1 0 -1.108194 -1.054748 1.007466 21 8 0 1.898825 0.093090 1.816966 22 8 0 1.758790 2.321112 1.742617 23 8 0 1.582761 -2.121554 1.726076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396881 0.000000 3 C 2.427868 1.384496 0.000000 4 C 2.949263 2.534077 1.483977 0.000000 5 C 2.573815 2.905320 2.506682 1.512138 0.000000 6 C 1.428997 2.414768 2.782651 2.512399 1.518405 7 H 1.096728 2.166591 3.414714 4.040063 3.572152 8 H 2.156421 1.102839 2.154849 3.522286 4.003846 9 H 3.369273 2.147626 1.104833 2.159185 3.357225 10 H 3.496627 3.150644 2.182853 1.152182 2.103784 11 H 3.440760 3.863806 3.381697 2.121044 1.126501 12 H 2.146146 3.348886 3.809660 3.440916 2.128982 13 H 3.904108 3.359986 2.129330 1.122231 2.189264 14 H 3.116694 3.469027 3.094111 2.211122 1.120177 15 C 3.583405 4.137222 4.018976 3.248373 2.764273 16 C 2.194806 2.834805 3.110415 2.871031 2.464368 17 C 2.521364 2.374695 2.349121 2.465723 2.875317 18 C 3.816807 3.534249 2.946823 2.516175 3.208077 19 H 2.214486 3.106692 3.779326 3.830144 3.331949 20 H 2.638724 2.217829 2.524031 3.173594 3.718891 21 O 4.291814 4.412597 3.908391 3.036894 3.161622 22 O 4.443641 5.192779 5.109709 4.192904 3.411449 23 O 4.821597 4.262355 3.426162 3.068612 4.096227 6 7 8 9 10 6 C 0.000000 7 H 2.211077 0.000000 8 H 3.417029 2.481140 0.000000 9 H 3.813163 4.282619 2.514006 0.000000 10 H 2.944747 4.514642 4.083020 2.874355 0.000000 11 H 2.162893 4.352976 4.964186 4.227771 2.169727 12 H 1.108509 2.548635 4.265305 4.780669 3.896071 13 H 3.458784 4.998821 4.242646 2.271441 1.841261 14 H 2.175275 4.040129 4.502545 3.720949 3.029723 15 C 2.614317 4.187840 5.071853 5.046000 2.646712 16 C 1.670407 2.744504 3.695238 4.207490 2.648956 17 C 2.537832 3.215218 3.087082 3.325216 2.069576 18 C 3.463923 4.620983 4.279248 3.710198 1.524778 19 H 2.117389 2.283747 3.748197 4.861046 3.706822 20 H 3.173176 3.102230 2.540282 3.342704 2.941232 21 O 3.490758 5.053842 5.303928 4.767191 2.039052 22 O 3.287912 4.938883 6.152611 6.131616 3.650062 23 O 4.570575 5.656146 4.870409 3.878754 2.057870 11 12 13 14 15 11 H 0.000000 12 H 2.542603 0.000000 13 H 2.664339 4.251687 0.000000 14 H 1.794422 2.364831 2.430455 0.000000 15 C 2.230032 3.110727 4.169063 3.770549 0.000000 16 C 2.588991 2.438608 3.970058 3.486583 1.508187 17 C 3.168381 3.566700 3.529028 3.944322 2.324500 18 C 3.116667 4.436949 3.322783 4.284045 2.297522 19 H 3.545277 2.605021 4.942114 4.228634 2.306801 20 H 4.178026 4.186719 4.177169 4.703449 3.311817 21 O 2.594663 4.210314 3.782436 4.200870 1.404245 22 O 2.617731 3.404810 4.997140 4.218763 1.218947 23 O 3.997940 5.572858 3.559365 5.080557 3.418340 16 17 18 19 20 16 C 0.000000 17 C 1.445209 0.000000 18 C 2.372291 1.463981 0.000000 19 H 1.100863 2.119997 3.269929 0.000000 20 H 2.221337 1.083571 2.255529 2.449498 0.000000 21 O 2.380906 2.331453 1.420249 3.319985 3.318883 22 O 2.510745 3.532379 3.424377 3.044971 4.489597 23 O 3.586182 2.497107 1.222961 4.448425 2.982568 21 22 23 21 O 0.000000 22 O 2.233656 0.000000 23 O 2.238930 4.446183 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936015 -1.098611 -0.695525 2 6 0 -2.360552 0.228958 -0.602757 3 6 0 -1.855914 1.086261 0.360155 4 6 0 -0.779942 0.722907 1.315375 5 6 0 -0.589974 -0.768910 1.473344 6 6 0 -0.896880 -1.520363 0.190113 7 1 0 -2.273724 -1.728494 -1.527398 8 1 0 -3.118174 0.594900 -1.315744 9 1 0 -2.504501 1.891957 0.748542 10 1 0 0.247839 1.086387 0.942451 11 1 0 0.496125 -0.919395 1.731696 12 1 0 -0.902338 -2.601357 0.435495 13 1 0 -0.988637 1.218550 2.300355 14 1 0 -1.173321 -1.204757 2.324544 15 6 0 1.606230 -0.875833 -0.201904 16 6 0 0.241700 -0.869256 -0.844275 17 6 0 -0.044864 0.534935 -1.030711 18 6 0 0.989191 1.331091 -0.367306 19 1 0 -0.014673 -1.464802 -1.733935 20 1 0 -0.653357 0.897070 -1.850907 21 8 0 1.990103 0.440034 0.103120 22 8 0 2.381648 -1.758959 0.121587 23 8 0 1.209110 2.519283 -0.178976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683143 0.9552028 0.7127616 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.5718288979 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.523101103492E-01 A.U. after 16 cycles Convg = 0.5418D-08 -V/T = 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024729153 -0.034594550 -0.050479463 2 6 -0.024640864 0.024038773 -0.026131361 3 6 0.014948977 0.017752976 -0.002252300 4 6 0.011719459 0.002540025 -0.027813496 5 6 -0.001638526 0.002538684 -0.014266593 6 6 0.021834267 -0.007065627 0.019328565 7 1 0.000518050 0.003539937 -0.005987237 8 1 0.000792230 -0.000919968 -0.001505666 9 1 -0.005342802 -0.013698826 0.019207932 10 1 0.025540337 -0.011442568 -0.060302669 11 1 0.002425922 0.004937220 -0.005020901 12 1 -0.003658678 0.007355474 0.014684640 13 1 0.002357173 0.002550097 0.000772452 14 1 -0.002263661 -0.003685295 -0.001602726 15 6 -0.000645395 0.000068345 0.004333230 16 6 0.008169281 0.024552802 -0.001409922 17 6 -0.011204160 -0.035078902 0.029957546 18 6 -0.021388269 0.004206835 0.047614352 19 1 0.001135673 0.016288787 0.026612071 20 1 -0.001526227 -0.006133820 0.010783831 21 8 0.004946440 0.010970785 0.010745203 22 8 0.000032313 0.001089361 0.002076115 23 8 0.002617612 -0.009810543 0.010656399 ------------------------------------------------------------------- Cartesian Forces: Max 0.060302669 RMS 0.017663592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086184484 RMS 0.011258103 Search for a saddle point. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.24679 0.00764 0.01300 0.01522 0.01684 Eigenvalues --- 0.01898 0.02487 0.02593 0.02937 0.02999 Eigenvalues --- 0.03203 0.04140 0.04389 0.04802 0.04995 Eigenvalues --- 0.05518 0.05761 0.06020 0.06683 0.07780 Eigenvalues --- 0.08035 0.08748 0.09001 0.09859 0.10439 Eigenvalues --- 0.10692 0.10841 0.11417 0.12737 0.15819 Eigenvalues --- 0.17621 0.18091 0.20029 0.21547 0.23247 Eigenvalues --- 0.23748 0.27314 0.31354 0.31779 0.32004 Eigenvalues --- 0.33092 0.34313 0.34724 0.35407 0.35972 Eigenvalues --- 0.36837 0.37203 0.38482 0.38983 0.39819 Eigenvalues --- 0.41769 0.42669 0.47701 0.50249 0.53438 Eigenvalues --- 0.63835 0.71966 0.75080 0.86469 1.15580 Eigenvalues --- 1.21082 1.25951 1.86826 Eigenvectors required to have negative eigenvalues: R21 D5 R1 D48 D13 1 -0.26582 -0.24064 0.23716 -0.22725 -0.21612 D9 D31 D47 D41 D53 1 0.21495 0.20654 0.19704 0.17275 -0.16897 RFO step: Lambda0=2.413779072D-03 Lambda=-5.81471530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.03511681 RMS(Int)= 0.00064415 Iteration 2 RMS(Cart)= 0.00089847 RMS(Int)= 0.00020300 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00020300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63972 -0.01726 0.00000 -0.00188 -0.00196 2.63777 R2 2.70041 0.02252 0.00000 0.00325 0.00316 2.70358 R3 2.07252 0.00043 0.00000 0.00166 0.00166 2.07418 R4 4.18477 0.03661 0.00000 0.17073 0.17056 4.35534 R5 2.61632 0.01968 0.00000 -0.01002 -0.00998 2.60634 R6 2.08406 -0.00007 0.00000 0.00046 0.00046 2.08452 R7 4.19109 0.02368 0.00000 0.12112 0.12129 4.31238 R8 2.80431 0.00587 0.00000 -0.00490 -0.00477 2.79954 R9 2.08783 0.00055 0.00000 0.00078 0.00078 2.08861 R10 2.85753 0.00338 0.00000 0.01293 0.01291 2.87043 R11 2.17731 0.02468 0.00000 -0.01616 -0.01619 2.16112 R12 2.12071 -0.00001 0.00000 -0.00037 -0.00037 2.12034 R13 2.86937 0.00732 0.00000 -0.00513 -0.00517 2.86420 R14 2.12878 0.00058 0.00000 0.00185 0.00185 2.13063 R15 2.11683 -0.00009 0.00000 -0.00034 -0.00034 2.11649 R16 2.09478 0.00258 0.00000 0.00484 0.00484 2.09962 R17 2.88141 0.08618 0.00000 0.19387 0.19384 3.07526 R18 2.85006 0.00324 0.00000 -0.00454 -0.00467 2.84539 R19 2.65364 -0.00009 0.00000 -0.00731 -0.00751 2.64612 R20 2.30348 0.00140 0.00000 0.00195 0.00195 2.30542 R21 2.73105 0.03032 0.00000 -0.00336 -0.00319 2.72786 R22 2.08033 0.00210 0.00000 -0.00119 -0.00114 2.07919 R23 2.76652 -0.00142 0.00000 -0.01177 -0.01154 2.75499 R24 2.04765 0.00287 0.00000 -0.00220 -0.00221 2.04544 R25 2.68388 0.01325 0.00000 0.00823 0.00823 2.69211 R26 2.31106 0.01205 0.00000 0.00034 0.00034 2.31140 A1 2.04917 -0.00256 0.00000 0.01368 0.01347 2.06264 A2 2.09742 0.00271 0.00000 -0.00112 -0.00101 2.09642 A3 2.12293 -0.00082 0.00000 -0.01262 -0.01254 2.11039 A4 2.12222 -0.00291 0.00000 -0.00076 -0.00077 2.12146 A5 2.07282 0.00285 0.00000 -0.00090 -0.00092 2.07191 A6 2.08813 0.00007 0.00000 0.00165 0.00163 2.08977 A7 2.16560 0.00864 0.00000 -0.00091 -0.00107 2.16453 A8 2.07382 -0.00770 0.00000 0.00008 -0.00061 2.07322 A9 1.95835 0.00176 0.00000 0.02180 0.02133 1.97967 A10 1.98220 -0.00652 0.00000 -0.00714 -0.00716 1.97504 A11 1.94034 -0.00643 0.00000 0.00843 0.00841 1.94875 A12 1.89863 0.00701 0.00000 0.00342 0.00331 1.90194 A13 1.80594 0.00770 0.00000 -0.00312 -0.00300 1.80293 A14 1.94700 0.00016 0.00000 0.00233 0.00242 1.94942 A15 1.88666 -0.00216 0.00000 -0.00400 -0.00404 1.88262 A16 1.95472 -0.00098 0.00000 0.00947 0.00922 1.96394 A17 1.85133 -0.00085 0.00000 0.00282 0.00302 1.85435 A18 1.97994 0.00203 0.00000 -0.00454 -0.00457 1.97537 A19 1.89925 -0.00118 0.00000 -0.00802 -0.00810 1.89115 A20 1.92237 0.00177 0.00000 -0.00116 -0.00094 1.92143 A21 1.85026 -0.00107 0.00000 0.00073 0.00068 1.85094 A22 2.12315 0.00122 0.00000 -0.02923 -0.02923 2.09392 A23 2.00581 -0.00529 0.00000 0.00073 0.00098 2.00679 A24 1.87185 0.00372 0.00000 0.02649 0.02652 1.89837 A25 2.43775 -0.00110 0.00000 0.00112 0.00100 2.43875 A26 1.91321 0.00129 0.00000 -0.00168 -0.00175 1.91145 A27 2.33469 -0.00030 0.00000 -0.00047 -0.00044 2.33425 A28 2.03460 -0.00113 0.00000 0.00228 0.00231 2.03692 A29 1.81170 0.00005 0.00000 0.00708 0.00734 1.81904 A30 2.15622 0.00084 0.00000 -0.03275 -0.03335 2.12287 A31 1.95541 -0.00054 0.00000 0.04705 0.04735 2.00276 A32 1.90697 -0.00771 0.00000 -0.00667 -0.00705 1.89992 A33 2.13378 -0.00007 0.00000 0.02580 0.02508 2.15887 A34 2.16266 0.01035 0.00000 0.00543 0.00468 2.16734 A35 1.52934 -0.00932 0.00000 -0.00058 -0.00059 1.52875 A36 1.52823 0.01699 0.00000 0.00078 0.00097 1.52919 A37 1.68210 0.00261 0.00000 -0.01260 -0.01269 1.66941 A38 1.88250 0.00412 0.00000 0.00564 0.00574 1.88824 A39 2.38207 -0.00329 0.00000 0.00274 0.00271 2.38478 A40 2.01731 -0.00119 0.00000 -0.00757 -0.00776 2.00954 A41 1.90002 0.00101 0.00000 -0.00443 -0.00438 1.89564 D1 -0.06604 -0.00221 0.00000 -0.01952 -0.01976 -0.08580 D2 3.07829 -0.00544 0.00000 -0.01141 -0.01150 3.06679 D3 -3.03366 0.00212 0.00000 -0.01791 -0.01805 -3.05171 D4 0.11067 -0.00111 0.00000 -0.00980 -0.00979 0.10088 D5 0.36268 0.00973 0.00000 0.03380 0.03372 0.39641 D6 2.66839 0.01076 0.00000 0.04429 0.04445 2.71284 D7 -2.95558 0.00570 0.00000 0.03343 0.03324 -2.92234 D8 -0.64988 0.00673 0.00000 0.04392 0.04397 -0.60591 D9 0.06758 -0.00420 0.00000 -0.00154 -0.00158 0.06600 D10 -2.60730 -0.01137 0.00000 -0.06124 -0.06095 -2.66825 D11 -3.07677 -0.00094 0.00000 -0.00972 -0.00993 -3.08670 D12 0.53153 -0.00811 0.00000 -0.06942 -0.06929 0.46224 D13 -0.33668 0.00481 0.00000 0.00544 0.00546 -0.33122 D14 1.69148 0.00601 0.00000 0.00257 0.00267 1.69415 D15 -2.51615 0.00390 0.00000 0.00489 0.00491 -2.51124 D16 2.36507 0.00917 0.00000 0.05703 0.05722 2.42229 D17 -1.88995 0.01037 0.00000 0.05416 0.05443 -1.83552 D18 0.18561 0.00826 0.00000 0.05648 0.05667 0.24228 D19 0.56193 0.00007 0.00000 0.01791 0.01812 0.58005 D20 2.63163 -0.00242 0.00000 0.01514 0.01525 2.64688 D21 -1.62758 -0.00316 0.00000 0.01537 0.01552 -1.61206 D22 -1.54376 0.00638 0.00000 0.01352 0.01368 -1.53008 D23 0.52594 0.00390 0.00000 0.01075 0.01081 0.53676 D24 2.54992 0.00316 0.00000 0.01098 0.01108 2.56100 D25 2.71517 0.00456 0.00000 0.01886 0.01896 2.73413 D26 -1.49832 0.00207 0.00000 0.01609 0.01610 -1.48222 D27 0.52566 0.00133 0.00000 0.01632 0.01637 0.54202 D28 -0.54817 0.01175 0.00000 -0.01250 -0.01266 -0.56084 D29 1.58568 0.00526 0.00000 -0.01849 -0.01864 1.56705 D30 -2.63089 0.00832 0.00000 -0.01918 -0.01917 -2.65006 D31 -0.61696 -0.01004 0.00000 -0.03173 -0.03157 -0.64853 D32 -2.97686 -0.00738 0.00000 -0.03331 -0.03319 -3.01005 D33 -2.65805 -0.00769 0.00000 -0.03573 -0.03557 -2.69363 D34 1.26523 -0.00502 0.00000 -0.03732 -0.03719 1.22804 D35 1.60384 -0.00672 0.00000 -0.03137 -0.03127 1.57257 D36 -0.75606 -0.00405 0.00000 -0.03295 -0.03288 -0.78895 D37 -0.26888 0.00948 0.00000 0.01116 0.01094 -0.25794 D38 -2.15381 0.00578 0.00000 0.00552 0.00521 -2.14860 D39 2.11392 0.00520 0.00000 0.01313 0.01297 2.12689 D40 0.11836 0.00653 0.00000 -0.00313 -0.00311 0.11525 D41 2.36610 0.00650 0.00000 0.04564 0.04527 2.41137 D42 -3.06565 0.00197 0.00000 0.00061 0.00074 -3.06491 D43 -0.81791 0.00194 0.00000 0.04938 0.04912 -0.76879 D44 -0.05558 -0.00268 0.00000 0.00697 0.00690 -0.04869 D45 3.12025 0.00099 0.00000 0.00401 0.00384 3.12409 D46 -0.13523 -0.00786 0.00000 -0.00119 -0.00116 -0.13639 D47 2.60208 0.00066 0.00000 0.05799 0.05862 2.66070 D48 -2.50017 -0.00860 0.00000 0.00035 -0.00022 -2.50040 D49 0.23714 -0.00007 0.00000 0.05953 0.05956 0.29670 D50 -1.40393 -0.00788 0.00000 0.00477 0.00451 -1.39942 D51 0.10872 0.00672 0.00000 0.00505 0.00499 0.11370 D52 -3.09276 -0.00156 0.00000 0.02348 0.02341 -3.06935 D53 2.15008 -0.01354 0.00000 -0.06128 -0.06136 2.08873 D54 -2.62046 0.00106 0.00000 -0.06099 -0.06088 -2.68134 D55 0.46125 -0.00722 0.00000 -0.04256 -0.04246 0.41880 D56 1.48294 -0.00772 0.00000 -0.00834 -0.00826 1.47469 D57 -0.03051 -0.00318 0.00000 -0.00764 -0.00760 -0.03811 D58 -3.12640 0.00327 0.00000 -0.02199 -0.02187 3.13492 Item Value Threshold Converged? Maximum Force 0.086184 0.000450 NO RMS Force 0.011258 0.000300 NO Maximum Displacement 0.124201 0.001800 NO RMS Displacement 0.035209 0.001200 NO Predicted change in Energy=-2.720396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261306 0.614833 -1.054914 2 6 0 -1.205835 -0.769839 -1.222221 3 6 0 -0.003346 -1.443892 -1.265836 4 6 0 1.315461 -0.800177 -1.063161 5 6 0 1.280798 0.706223 -1.255054 6 6 0 -0.036798 1.316702 -0.820870 7 1 0 -2.230295 1.117160 -0.938852 8 1 0 -2.150576 -1.328668 -1.331588 9 1 0 0.053447 -2.395394 -1.825291 10 1 0 1.682523 -0.919898 0.013311 11 1 0 2.098811 1.126222 -0.602622 12 1 0 -0.047365 2.388791 -1.112407 13 1 0 2.066884 -1.287222 -1.739259 14 1 0 1.525503 1.023151 -2.301032 15 6 0 1.207671 1.265663 1.510734 16 6 0 -0.097546 0.902858 0.853502 17 6 0 -0.178390 -0.531599 0.993340 18 6 0 1.086552 -1.025354 1.523935 19 1 0 -1.028937 1.441354 1.083945 20 1 0 -1.111123 -1.079064 1.036762 21 8 0 1.897097 0.097473 1.858263 22 8 0 1.764712 2.323677 1.752930 23 8 0 1.581392 -2.115903 1.772760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395846 0.000000 3 C 2.421839 1.379213 0.000000 4 C 2.939736 2.526490 1.481451 0.000000 5 C 2.551608 2.891916 2.504424 1.518968 0.000000 6 C 1.430671 2.425156 2.796426 2.523586 1.515671 7 H 1.097607 2.165774 3.409576 4.032867 3.549173 8 H 2.155121 1.103081 2.151324 3.516357 3.990109 9 H 3.373948 2.142875 1.105247 2.172150 3.384019 10 H 3.487496 3.145102 2.180124 1.143617 2.101047 11 H 3.428771 3.860004 3.385913 2.129964 1.127480 12 H 2.150322 3.366162 3.836005 3.468318 2.148348 13 H 3.893969 3.353461 2.129443 1.122033 2.196863 14 H 3.079909 3.440763 3.081446 2.213812 1.119998 15 C 3.619665 4.175802 4.064185 3.302159 2.822748 16 C 2.253741 2.887013 3.163496 2.927544 2.526758 17 C 2.585026 2.453795 2.442703 2.555958 2.952407 18 C 3.853974 3.586321 3.024215 2.606947 3.280071 19 H 2.304745 3.199854 3.859787 3.889823 3.368413 20 H 2.695728 2.282015 2.581129 3.221143 3.763105 21 O 4.327791 4.457555 3.968310 3.111077 3.231585 22 O 4.467764 5.219723 5.141357 4.229735 3.449391 23 O 4.851144 4.307022 3.492286 3.137564 4.149989 6 7 8 9 10 6 C 0.000000 7 H 2.205713 0.000000 8 H 3.424453 2.478441 0.000000 9 H 3.846643 4.282439 2.497872 0.000000 10 H 2.941819 4.512910 4.082706 2.865560 0.000000 11 H 2.155165 4.342153 4.961367 4.252083 2.176988 12 H 1.111071 2.532262 4.276802 4.838056 3.899637 13 H 3.471215 4.988732 4.237320 2.299864 1.831437 14 H 2.172058 3.996297 4.470395 3.752296 3.025934 15 C 2.643423 4.223996 5.107560 5.085729 2.691549 16 C 1.725827 2.794115 3.737547 4.251729 2.682723 17 C 2.593766 3.265285 3.151210 3.387058 2.138745 18 C 3.499322 4.653725 4.327241 3.763194 1.627356 19 H 2.151324 2.374884 3.842642 4.935164 3.751504 20 H 3.216313 3.158955 2.598432 3.358615 2.979470 21 O 3.521963 5.089104 5.347213 4.814769 2.117766 22 O 3.299072 4.966031 6.179268 6.164553 3.681549 23 O 4.596546 5.686343 4.917754 3.919018 2.129863 11 12 13 14 15 11 H 0.000000 12 H 2.541658 0.000000 13 H 2.667897 4.286730 0.000000 14 H 1.795523 2.398274 2.438545 0.000000 15 C 2.297792 3.117274 4.221128 3.832675 0.000000 16 C 2.644650 2.464814 4.025372 3.549626 1.505713 17 C 3.237455 3.602778 3.616534 4.021615 2.327878 18 C 3.190015 4.460095 3.417318 4.361126 2.294254 19 H 3.567439 2.585552 4.999971 4.261235 2.283732 20 H 4.225464 4.216221 4.224849 4.744679 3.331546 21 O 2.674878 4.225630 3.858546 4.277231 1.400269 22 O 2.663484 3.390872 5.032423 4.264176 1.219978 23 O 4.052350 5.591896 3.640974 5.143206 3.412230 16 17 18 19 20 16 C 0.000000 17 C 1.443523 0.000000 18 C 2.359994 1.457876 0.000000 19 H 1.100259 2.150391 3.279258 0.000000 20 H 2.233594 1.082402 2.251666 2.522199 0.000000 21 O 2.374193 2.334839 1.424605 3.311685 3.332941 22 O 2.509124 3.536273 3.424667 3.005080 4.512424 23 O 3.574463 2.492859 1.223143 4.465687 2.977644 21 22 23 21 O 0.000000 22 O 2.232623 0.000000 23 O 2.237412 4.443407 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956855 -1.066220 -0.721870 2 6 0 -2.372325 0.262626 -0.622188 3 6 0 -1.884982 1.099383 0.359934 4 6 0 -0.838041 0.712419 1.334035 5 6 0 -0.669366 -0.791557 1.463911 6 6 0 -0.924678 -1.519298 0.159124 7 1 0 -2.294378 -1.687248 -1.561599 8 1 0 -3.115899 0.640916 -1.343840 9 1 0 -2.513932 1.941354 0.702098 10 1 0 0.197951 1.065720 1.002738 11 1 0 0.404115 -0.963963 1.762448 12 1 0 -0.920119 -2.613289 0.353138 13 1 0 -1.065056 1.191249 2.323047 14 1 0 -1.293234 -1.236231 2.280886 15 6 0 1.618519 -0.886641 -0.186678 16 6 0 0.280828 -0.846804 -0.876727 17 6 0 0.022184 0.560418 -1.068012 18 6 0 1.042593 1.327101 -0.363479 19 1 0 0.063662 -1.478109 -1.751291 20 1 0 -0.590421 0.954985 -1.868403 21 8 0 2.017649 0.416260 0.135652 22 8 0 2.363325 -1.789327 0.157950 23 8 0 1.271533 2.507573 -0.139541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573625 0.9307276 0.7010540 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0133142036 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.251222083577E-01 A.U. after 16 cycles Convg = 0.5872D-08 -V/T = 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011845596 -0.017147111 -0.032574350 2 6 -0.016583615 0.013811177 -0.019167861 3 6 0.010467856 0.013358761 -0.002589652 4 6 0.006926111 0.007454778 -0.019237490 5 6 -0.000637608 0.002204583 -0.006271156 6 6 0.010295673 -0.014790129 0.013262602 7 1 0.000339275 0.002873187 -0.005090898 8 1 0.000644481 -0.000688573 -0.001565127 9 1 -0.003682949 -0.010704568 0.017496933 10 1 0.018597982 -0.011917381 -0.042991749 11 1 0.001659784 0.003624402 -0.004099580 12 1 -0.002149643 0.003628583 0.014716663 13 1 0.001800603 0.002808359 0.000134426 14 1 -0.002562895 -0.003328380 -0.001545943 15 6 0.001755577 0.000523367 0.000860274 16 6 0.002651152 0.014413904 -0.005948769 17 6 -0.007575071 -0.016442131 0.017245338 18 6 -0.015021762 0.003658734 0.036518277 19 1 0.000737386 0.011860017 0.019642843 20 1 -0.001126229 -0.004954911 0.006607893 21 8 0.003560742 0.005563690 0.006113676 22 8 -0.000518412 0.000623551 0.001653494 23 8 0.002267156 -0.006433909 0.006830156 ------------------------------------------------------------------- Cartesian Forces: Max 0.042991749 RMS 0.012023357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056133111 RMS 0.007248870 Search for a saddle point. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.24112 0.00866 0.01446 0.01507 0.01639 Eigenvalues --- 0.01980 0.02487 0.02653 0.02936 0.03047 Eigenvalues --- 0.03369 0.04072 0.04436 0.04916 0.05011 Eigenvalues --- 0.05461 0.05665 0.06045 0.06686 0.07579 Eigenvalues --- 0.07999 0.08666 0.08967 0.09731 0.10351 Eigenvalues --- 0.10689 0.10842 0.11420 0.12496 0.15826 Eigenvalues --- 0.17308 0.17639 0.19999 0.21575 0.23171 Eigenvalues --- 0.23748 0.27280 0.31353 0.31770 0.32005 Eigenvalues --- 0.33088 0.34189 0.34706 0.35417 0.35943 Eigenvalues --- 0.36813 0.37195 0.38475 0.38967 0.39854 Eigenvalues --- 0.41759 0.42667 0.47685 0.50234 0.53429 Eigenvalues --- 0.63633 0.71912 0.74997 0.86275 1.15604 Eigenvalues --- 1.21074 1.25849 1.87033 Eigenvectors required to have negative eigenvalues: R21 D5 D48 R1 D13 1 -0.26255 -0.25345 -0.23946 0.23729 -0.22017 D9 D31 D47 D35 R5 1 0.21979 0.21762 0.18247 0.16753 -0.16538 RFO step: Lambda0=3.596718801D-03 Lambda=-3.75145268D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.04072546 RMS(Int)= 0.00091846 Iteration 2 RMS(Cart)= 0.00126368 RMS(Int)= 0.00029145 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00029145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63777 -0.01148 0.00000 0.02654 0.02651 2.66428 R2 2.70358 0.00988 0.00000 -0.01647 -0.01658 2.68700 R3 2.07418 0.00048 0.00000 0.00121 0.00121 2.07538 R4 4.35534 0.02280 0.00000 0.15825 0.15821 4.51354 R5 2.60634 0.01096 0.00000 -0.02561 -0.02552 2.58081 R6 2.08452 -0.00005 0.00000 0.00066 0.00066 2.08518 R7 4.31238 0.01423 0.00000 0.11817 0.11822 4.43061 R8 2.79954 0.00342 0.00000 -0.00671 -0.00659 2.79295 R9 2.08861 0.00017 0.00000 0.00022 0.00022 2.08883 R10 2.87043 -0.00339 0.00000 0.00367 0.00368 2.87411 R11 2.16112 0.01238 0.00000 -0.00765 -0.00766 2.15346 R12 2.12034 -0.00009 0.00000 -0.00015 -0.00015 2.12019 R13 2.86420 0.00427 0.00000 -0.00642 -0.00651 2.85769 R14 2.13063 0.00018 0.00000 -0.00021 -0.00021 2.13041 R15 2.11649 -0.00006 0.00000 0.00065 0.00065 2.11714 R16 2.09962 -0.00034 0.00000 -0.00118 -0.00118 2.09844 R17 3.07526 0.05613 0.00000 0.20474 0.20473 3.27999 R18 2.84539 0.00319 0.00000 -0.00136 -0.00145 2.84394 R19 2.64612 0.00100 0.00000 -0.00222 -0.00248 2.64365 R20 2.30542 0.00063 0.00000 0.00111 0.00111 2.30654 R21 2.72786 0.01919 0.00000 -0.02866 -0.02842 2.69945 R22 2.07919 0.00281 0.00000 0.00505 0.00506 2.08425 R23 2.75499 0.00314 0.00000 -0.01160 -0.01139 2.74359 R24 2.04544 0.00271 0.00000 -0.00142 -0.00142 2.04403 R25 2.69211 0.00774 0.00000 0.00805 0.00796 2.70007 R26 2.31140 0.00804 0.00000 0.00108 0.00108 2.31249 A1 2.06264 -0.00239 0.00000 0.00333 0.00329 2.06593 A2 2.09642 0.00197 0.00000 -0.00464 -0.00461 2.09181 A3 2.11039 -0.00026 0.00000 0.00166 0.00167 2.11205 A4 2.12146 -0.00416 0.00000 0.00524 0.00539 2.12685 A5 2.07191 0.00325 0.00000 -0.00876 -0.00887 2.06304 A6 2.08977 0.00095 0.00000 0.00340 0.00329 2.09306 A7 2.16453 0.00622 0.00000 -0.00988 -0.01027 2.15427 A8 2.07322 -0.00457 0.00000 0.01038 0.00938 2.08260 A9 1.97967 0.00016 0.00000 0.02417 0.02329 2.00296 A10 1.97504 -0.00212 0.00000 0.00291 0.00309 1.97813 A11 1.94875 -0.00108 0.00000 0.01094 0.01093 1.95968 A12 1.90194 0.00203 0.00000 -0.00264 -0.00275 1.89919 A13 1.80293 -0.00228 0.00000 -0.01357 -0.01363 1.78930 A14 1.94942 0.00314 0.00000 0.00145 0.00144 1.95086 A15 1.88262 0.00018 0.00000 0.00079 0.00080 1.88342 A16 1.96394 -0.00441 0.00000 0.00495 0.00482 1.96876 A17 1.85435 -0.00099 0.00000 0.00122 0.00126 1.85561 A18 1.97537 0.00365 0.00000 -0.00252 -0.00249 1.97288 A19 1.89115 0.00104 0.00000 -0.00023 -0.00028 1.89087 A20 1.92143 0.00169 0.00000 -0.00339 -0.00327 1.91815 A21 1.85094 -0.00096 0.00000 -0.00005 -0.00006 1.85088 A22 2.09392 0.00357 0.00000 -0.01741 -0.01747 2.07645 A23 2.00679 -0.00491 0.00000 0.00892 0.00888 2.01567 A24 1.89837 0.00118 0.00000 0.02862 0.02865 1.92702 A25 2.43875 -0.00303 0.00000 0.00121 0.00114 2.43989 A26 1.91145 0.00156 0.00000 -0.00381 -0.00382 1.90763 A27 2.33425 -0.00082 0.00000 -0.00080 -0.00080 2.33344 A28 2.03692 -0.00078 0.00000 0.00485 0.00484 2.04176 A29 1.81904 -0.00113 0.00000 0.00535 0.00555 1.82459 A30 2.12287 -0.00088 0.00000 -0.00087 -0.00166 2.12120 A31 2.00276 0.00122 0.00000 0.03711 0.03664 2.03940 A32 1.89992 -0.00355 0.00000 0.00639 0.00597 1.90590 A33 2.15887 0.00095 0.00000 0.02599 0.02483 2.18370 A34 2.16734 0.00390 0.00000 -0.00540 -0.00701 2.16033 A35 1.52875 -0.00522 0.00000 0.00650 0.00651 1.53526 A36 1.52919 0.00673 0.00000 0.00042 0.00065 1.52984 A37 1.66941 0.00304 0.00000 -0.02202 -0.02198 1.64743 A38 1.88824 0.00101 0.00000 -0.00272 -0.00252 1.88572 A39 2.38478 -0.00006 0.00000 0.00893 0.00877 2.39356 A40 2.00954 -0.00107 0.00000 -0.00555 -0.00577 2.00377 A41 1.89564 0.00149 0.00000 -0.00438 -0.00441 1.89123 D1 -0.08580 -0.00076 0.00000 -0.01904 -0.01917 -0.10497 D2 3.06679 -0.00558 0.00000 -0.00689 -0.00696 3.05982 D3 -3.05171 0.00358 0.00000 -0.02148 -0.02159 -3.07330 D4 0.10088 -0.00124 0.00000 -0.00933 -0.00938 0.09150 D5 0.39641 0.01014 0.00000 0.02268 0.02257 0.41898 D6 2.71284 0.01027 0.00000 0.06020 0.06017 2.77300 D7 -2.92234 0.00599 0.00000 0.02449 0.02437 -2.89797 D8 -0.60591 0.00612 0.00000 0.06200 0.06196 -0.54395 D9 0.06600 -0.00697 0.00000 0.00732 0.00730 0.07330 D10 -2.66825 -0.01226 0.00000 -0.07145 -0.07127 -2.73952 D11 -3.08670 -0.00209 0.00000 -0.00503 -0.00519 -3.09189 D12 0.46224 -0.00738 0.00000 -0.08380 -0.08377 0.37848 D13 -0.33122 0.00595 0.00000 -0.00295 -0.00299 -0.33421 D14 1.69415 0.00095 0.00000 -0.01092 -0.01093 1.68322 D15 -2.51124 0.00182 0.00000 -0.00493 -0.00498 -2.51622 D16 2.42229 0.00990 0.00000 0.06973 0.06989 2.49218 D17 -1.83552 0.00490 0.00000 0.06176 0.06194 -1.77358 D18 0.24228 0.00577 0.00000 0.06775 0.06789 0.31017 D19 0.58005 -0.00048 0.00000 0.01433 0.01445 0.59450 D20 2.64688 -0.00230 0.00000 0.01757 0.01760 2.66449 D21 -1.61206 -0.00213 0.00000 0.01692 0.01697 -1.59509 D22 -1.53008 0.00341 0.00000 0.00822 0.00832 -1.52176 D23 0.53676 0.00160 0.00000 0.01145 0.01148 0.54823 D24 2.56100 0.00176 0.00000 0.01081 0.01085 2.57185 D25 2.73413 0.00304 0.00000 0.01417 0.01426 2.74840 D26 -1.48222 0.00122 0.00000 0.01740 0.01742 -1.46480 D27 0.54202 0.00139 0.00000 0.01676 0.01679 0.55881 D28 -0.56084 0.00041 0.00000 -0.03813 -0.03820 -0.59904 D29 1.56705 -0.00410 0.00000 -0.03723 -0.03723 1.52982 D30 -2.65006 -0.00156 0.00000 -0.04193 -0.04191 -2.69198 D31 -0.64853 -0.00994 0.00000 -0.01899 -0.01893 -0.66746 D32 -3.01005 -0.00741 0.00000 -0.04776 -0.04781 -3.05786 D33 -2.69363 -0.00680 0.00000 -0.02324 -0.02314 -2.71677 D34 1.22804 -0.00426 0.00000 -0.05201 -0.05202 1.17602 D35 1.57257 -0.00715 0.00000 -0.02122 -0.02114 1.55143 D36 -0.78895 -0.00461 0.00000 -0.04998 -0.05002 -0.83896 D37 -0.25794 0.00226 0.00000 0.00281 0.00286 -0.25508 D38 -2.14860 0.00134 0.00000 0.00594 0.00579 -2.14281 D39 2.12689 0.00181 0.00000 0.01149 0.01143 2.13832 D40 0.11525 0.00309 0.00000 -0.00936 -0.00931 0.10593 D41 2.41137 0.00292 0.00000 0.05005 0.05006 2.46143 D42 -3.06491 0.00158 0.00000 -0.00110 -0.00112 -3.06603 D43 -0.76879 0.00142 0.00000 0.05830 0.05826 -0.71053 D44 -0.04869 -0.00111 0.00000 0.01056 0.01047 -0.03822 D45 3.12409 0.00012 0.00000 0.00399 0.00392 3.12802 D46 -0.13639 -0.00390 0.00000 0.00446 0.00447 -0.13192 D47 2.66070 0.00057 0.00000 0.08096 0.08214 2.74285 D48 -2.50040 -0.00267 0.00000 -0.03001 -0.03085 -2.53124 D49 0.29670 0.00180 0.00000 0.04648 0.04683 0.34353 D50 -1.39942 -0.00179 0.00000 -0.00178 -0.00200 -1.40142 D51 0.11370 0.00351 0.00000 0.00099 0.00098 0.11468 D52 -3.06935 -0.00068 0.00000 0.02288 0.02276 -3.04659 D53 2.08873 -0.00556 0.00000 -0.08635 -0.08607 2.00265 D54 -2.68134 -0.00026 0.00000 -0.08358 -0.08309 -2.76443 D55 0.41880 -0.00445 0.00000 -0.06169 -0.06132 0.35748 D56 1.47469 -0.00523 0.00000 0.00066 0.00075 1.47544 D57 -0.03811 -0.00190 0.00000 -0.00649 -0.00648 -0.04459 D58 3.13492 0.00127 0.00000 -0.02346 -0.02317 3.11175 Item Value Threshold Converged? Maximum Force 0.056133 0.000450 NO RMS Force 0.007249 0.000300 NO Maximum Displacement 0.142286 0.001800 NO RMS Displacement 0.041271 0.001200 NO Predicted change in Energy=-1.798547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249959 0.600588 -1.077913 2 6 0 -1.186412 -0.795368 -1.265028 3 6 0 0.004462 -1.461360 -1.323636 4 6 0 1.313440 -0.809299 -1.109682 5 6 0 1.268350 0.701737 -1.276779 6 6 0 -0.041287 1.303208 -0.818621 7 1 0 -2.225312 1.094016 -0.971336 8 1 0 -2.133157 -1.348716 -1.387654 9 1 0 0.052842 -2.439923 -1.835397 10 1 0 1.685686 -0.928457 -0.039245 11 1 0 2.094285 1.116605 -0.631277 12 1 0 -0.064985 2.391688 -1.037112 13 1 0 2.068629 -1.281184 -1.792174 14 1 0 1.495683 1.034203 -2.322221 15 6 0 1.224950 1.274802 1.541774 16 6 0 -0.096474 0.918359 0.915952 17 6 0 -0.194100 -0.498787 1.066745 18 6 0 1.063626 -1.012205 1.578983 19 1 0 -1.008066 1.504927 1.119453 20 1 0 -1.117073 -1.062773 1.063217 21 8 0 1.900362 0.101878 1.895543 22 8 0 1.796932 2.330659 1.760375 23 8 0 1.556910 -2.107496 1.812409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409874 0.000000 3 C 2.426022 1.365708 0.000000 4 C 2.925714 2.504712 1.477966 0.000000 5 C 2.528173 2.875294 2.505713 1.520915 0.000000 6 C 1.421898 2.431997 2.810688 2.526398 1.512225 7 H 1.098246 2.176084 3.409686 4.020512 3.528861 8 H 2.162352 1.103430 2.141542 3.499610 3.973273 9 H 3.393491 2.136734 1.105362 2.185110 3.414607 10 H 3.469124 3.125572 2.181779 1.139561 2.088825 11 H 3.413169 3.849707 3.390077 2.132532 1.127367 12 H 2.147991 3.386277 3.864311 3.485920 2.165908 13 H 3.881271 3.333045 2.124330 1.121955 2.199558 14 H 3.045467 3.414472 3.073882 2.214038 1.120341 15 C 3.666401 4.240095 4.145690 3.373651 2.876547 16 C 2.325297 2.980185 3.269405 3.012616 2.591860 17 C 2.631164 2.551433 2.584550 2.665695 3.011996 18 C 3.874645 3.632917 3.122301 2.707858 3.336897 19 H 2.388464 3.317968 3.974010 3.964098 3.401340 20 H 2.714566 2.344576 2.667167 3.270035 3.778798 21 O 4.360582 4.508041 4.049847 3.194698 3.289817 22 O 4.509165 5.274983 5.206100 4.281392 3.486701 23 O 4.854503 4.326443 3.558422 3.206745 4.185468 6 7 8 9 10 6 C 0.000000 7 H 2.199330 0.000000 8 H 3.425262 2.479668 0.000000 9 H 3.879913 4.292472 2.483908 0.000000 10 H 2.927489 4.500567 4.071656 2.859523 0.000000 11 H 2.151879 4.333021 4.951886 4.273907 2.167887 12 H 1.110445 2.520971 4.288454 4.898531 3.883806 13 H 3.475433 4.975268 4.221754 2.325499 1.828612 14 H 2.166899 3.959075 4.440743 3.793197 3.016640 15 C 2.678736 4.272320 5.171197 5.155415 2.750682 16 C 1.777610 2.850380 3.820250 4.343993 2.738472 17 C 2.612497 3.288864 3.241358 3.500203 2.222932 18 C 3.511477 4.664484 4.374197 3.836412 1.735694 19 H 2.175197 2.453963 3.961653 5.041677 3.810543 20 H 3.208815 3.165334 2.668513 3.415729 3.014783 21 O 3.546812 5.120989 5.399341 4.877909 2.202517 22 O 3.329553 5.016969 6.236464 6.223333 3.724627 23 O 4.594503 5.683672 4.942949 3.959699 2.198941 11 12 13 14 15 11 H 0.000000 12 H 2.540272 0.000000 13 H 2.664157 4.314211 0.000000 14 H 1.795663 2.435149 2.443407 0.000000 15 C 2.345830 3.092251 4.284865 3.880933 0.000000 16 C 2.689357 2.446661 4.106046 3.610284 1.504947 17 C 3.275587 3.577392 3.729009 4.085403 2.320554 18 C 3.237180 4.438942 3.528042 4.426495 2.292992 19 H 3.583354 2.515258 5.070113 4.281993 2.284223 20 H 4.234833 4.177508 4.283650 4.762876 3.343403 21 O 2.729853 4.207884 3.942135 4.338494 1.398959 22 O 2.698582 3.361011 5.073444 4.294082 1.220567 23 O 4.081078 5.567133 3.733319 5.193187 3.409308 16 17 18 19 20 16 C 0.000000 17 C 1.428486 0.000000 18 C 2.347876 1.451847 0.000000 19 H 1.102939 2.163374 3.292268 0.000000 20 H 2.233426 1.081652 2.241432 2.570628 0.000000 21 O 2.369303 2.331196 1.428817 3.321117 3.339774 22 O 2.508511 3.528610 3.427153 2.993431 4.526901 23 O 3.562740 2.491986 1.223716 4.484294 2.966971 21 22 23 21 O 0.000000 22 O 2.235270 0.000000 23 O 2.237455 4.444945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946348 -1.075991 -0.753521 2 6 0 -2.398270 0.253843 -0.630838 3 6 0 -1.962774 1.073690 0.370837 4 6 0 -0.927079 0.683260 1.350268 5 6 0 -0.723362 -0.821006 1.444420 6 6 0 -0.916066 -1.522618 0.118739 7 1 0 -2.268263 -1.686119 -1.608074 8 1 0 -3.141068 0.621493 -1.359290 9 1 0 -2.584592 1.935992 0.673496 10 1 0 0.108913 1.054831 1.054880 11 1 0 0.342871 -0.976122 1.776147 12 1 0 -0.843749 -2.623039 0.248868 13 1 0 -1.183504 1.131703 2.346223 14 1 0 -1.364363 -1.302096 2.227257 15 6 0 1.665046 -0.861715 -0.158195 16 6 0 0.361304 -0.836381 -0.909514 17 6 0 0.089955 0.551653 -1.110271 18 6 0 1.058772 1.339539 -0.369671 19 1 0 0.174374 -1.509064 -1.763346 20 1 0 -0.546472 0.955370 -1.886123 21 8 0 2.033338 0.446634 0.172969 22 8 0 2.403699 -1.757262 0.218859 23 8 0 1.250310 2.522055 -0.119773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508428 0.9026175 0.6885025 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5006772610 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.635032078480E-02 A.U. after 15 cycles Convg = 0.4810D-08 -V/T = 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001026132 -0.011523263 -0.017350847 2 6 -0.015692881 0.012011456 -0.011907563 3 6 0.008438593 0.008344680 -0.006191905 4 6 0.006380378 0.008631200 -0.011617243 5 6 0.000029184 0.002899301 -0.001290186 6 6 0.002696555 -0.011352084 -0.001695216 7 1 0.000371019 0.001968727 -0.004278813 8 1 0.000335117 0.000010615 -0.001541409 9 1 -0.002034354 -0.007685487 0.015052218 10 1 0.011864522 -0.013363628 -0.030364638 11 1 0.001467654 0.003227677 -0.003271952 12 1 -0.000654430 0.002195866 0.011533357 13 1 0.001803148 0.002967649 0.000108414 14 1 -0.002830374 -0.002901931 -0.001443119 15 6 0.003772855 0.000875389 -0.001582613 16 6 -0.005041589 0.003496355 -0.001409995 17 6 -0.007390347 -0.007757934 0.014836633 18 6 -0.006511576 0.002561392 0.027533243 19 1 0.002957446 0.009062661 0.013741235 20 1 -0.001403388 -0.004287284 0.002155347 21 8 0.002542721 0.003576216 0.003156340 22 8 -0.000886318 -0.000160033 0.001339307 23 8 0.000812200 -0.002797541 0.004489405 ------------------------------------------------------------------- Cartesian Forces: Max 0.030364638 RMS 0.008390818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039961995 RMS 0.005185662 Search for a saddle point. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23720 0.00808 0.01111 0.01487 0.01577 Eigenvalues --- 0.01763 0.02382 0.02630 0.02745 0.03153 Eigenvalues --- 0.03311 0.04017 0.04360 0.04862 0.04931 Eigenvalues --- 0.05458 0.05537 0.06052 0.06662 0.07540 Eigenvalues --- 0.08001 0.08549 0.08946 0.09718 0.10353 Eigenvalues --- 0.10685 0.10828 0.11427 0.12463 0.15828 Eigenvalues --- 0.17076 0.17580 0.19987 0.21561 0.23092 Eigenvalues --- 0.23641 0.27241 0.31350 0.31754 0.32003 Eigenvalues --- 0.33055 0.34035 0.34708 0.35400 0.35897 Eigenvalues --- 0.36821 0.37178 0.38461 0.38964 0.39819 Eigenvalues --- 0.41754 0.42592 0.47684 0.50214 0.53417 Eigenvalues --- 0.63491 0.71898 0.74953 0.86221 1.15480 Eigenvalues --- 1.21068 1.25808 1.86602 Eigenvectors required to have negative eigenvalues: D5 R21 D48 R1 D31 1 -0.25922 -0.25909 -0.24023 0.23414 0.22235 D13 D9 D47 D35 R5 1 -0.22165 0.22143 0.17711 0.17199 -0.16182 RFO step: Lambda0=1.200555234D-03 Lambda=-3.16216336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.03750566 RMS(Int)= 0.00110508 Iteration 2 RMS(Cart)= 0.00124812 RMS(Int)= 0.00041621 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00041621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66428 -0.00882 0.00000 0.01650 0.01642 2.68070 R2 2.68700 0.00036 0.00000 -0.03342 -0.03336 2.65364 R3 2.07538 0.00014 0.00000 0.00326 0.00326 2.07865 R4 4.51354 0.01545 0.00000 0.15254 0.15230 4.66585 R5 2.58081 0.01137 0.00000 -0.00933 -0.00940 2.57142 R6 2.08518 -0.00012 0.00000 -0.00259 -0.00259 2.08259 R7 4.43061 0.01229 0.00000 0.11934 0.11957 4.55018 R8 2.79295 0.00294 0.00000 0.00581 0.00581 2.79876 R9 2.08883 -0.00025 0.00000 -0.00242 -0.00242 2.08641 R10 2.87411 -0.00096 0.00000 0.00176 0.00172 2.87583 R11 2.15346 0.00801 0.00000 -0.00907 -0.00909 2.14437 R12 2.12019 -0.00010 0.00000 -0.00085 -0.00085 2.11933 R13 2.85769 -0.00032 0.00000 -0.01827 -0.01825 2.83944 R14 2.13041 0.00039 0.00000 0.00043 0.00043 2.13084 R15 2.11714 -0.00009 0.00000 0.00211 0.00211 2.11924 R16 2.09844 -0.00010 0.00000 -0.00078 -0.00078 2.09766 R17 3.27999 0.03996 0.00000 0.19210 0.19208 3.47206 R18 2.84394 0.00411 0.00000 0.00459 0.00454 2.84848 R19 2.64365 0.00067 0.00000 -0.00687 -0.00718 2.63647 R20 2.30654 -0.00031 0.00000 0.00085 0.00085 2.30738 R21 2.69945 0.00778 0.00000 -0.03374 -0.03344 2.66601 R22 2.08425 0.00047 0.00000 -0.01123 -0.01115 2.07310 R23 2.74359 0.00515 0.00000 0.00603 0.00631 2.74991 R24 2.04403 0.00305 0.00000 0.00503 0.00503 2.04906 R25 2.70007 0.00388 0.00000 0.00553 0.00539 2.70546 R26 2.31249 0.00369 0.00000 -0.00250 -0.00250 2.30999 A1 2.06593 0.00011 0.00000 0.01524 0.01537 2.08130 A2 2.09181 0.00052 0.00000 -0.00800 -0.00824 2.08357 A3 2.11205 -0.00087 0.00000 -0.00302 -0.00326 2.10880 A4 2.12685 -0.00355 0.00000 -0.01383 -0.01362 2.11323 A5 2.06304 0.00218 0.00000 0.00163 0.00151 2.06455 A6 2.09306 0.00140 0.00000 0.01236 0.01224 2.10530 A7 2.15427 0.00263 0.00000 0.00056 0.00021 2.15448 A8 2.08260 -0.00231 0.00000 0.01200 0.01115 2.09374 A9 2.00296 0.00092 0.00000 0.00624 0.00540 2.00836 A10 1.97813 -0.00227 0.00000 -0.00042 -0.00023 1.97789 A11 1.95968 -0.00583 0.00000 -0.01124 -0.01148 1.94820 A12 1.89919 0.00464 0.00000 0.01025 0.01016 1.90934 A13 1.78930 0.00530 0.00000 0.01427 0.01447 1.80377 A14 1.95086 -0.00119 0.00000 -0.00465 -0.00467 1.94620 A15 1.88342 -0.00092 0.00000 -0.00930 -0.00930 1.87412 A16 1.96876 -0.00181 0.00000 0.00310 0.00313 1.97190 A17 1.85561 0.00044 0.00000 0.01130 0.01125 1.86686 A18 1.97288 0.00089 0.00000 -0.00952 -0.00960 1.96327 A19 1.89087 0.00004 0.00000 0.00448 0.00435 1.89522 A20 1.91815 0.00090 0.00000 -0.01165 -0.01171 1.90644 A21 1.85088 -0.00044 0.00000 0.00396 0.00402 1.85490 A22 2.07645 0.00383 0.00000 0.00120 0.00088 2.07732 A23 2.01567 -0.00263 0.00000 0.01853 0.01763 2.03330 A24 1.92702 0.00040 0.00000 0.02715 0.02634 1.95337 A25 2.43989 -0.00083 0.00000 0.00895 0.00887 2.44876 A26 1.90763 0.00179 0.00000 -0.00164 -0.00161 1.90602 A27 2.33344 -0.00095 0.00000 -0.00343 -0.00350 2.32994 A28 2.04176 -0.00083 0.00000 0.00545 0.00540 2.04716 A29 1.82459 -0.00009 0.00000 0.01215 0.01215 1.83674 A30 2.12120 -0.00153 0.00000 -0.04064 -0.04291 2.07830 A31 2.03940 0.00219 0.00000 0.07603 0.07666 2.11605 A32 1.90590 -0.00312 0.00000 -0.00442 -0.00483 1.90107 A33 2.18370 0.00012 0.00000 0.01504 0.01389 2.19759 A34 2.16033 0.00380 0.00000 0.00728 0.00648 2.16680 A35 1.53526 -0.00057 0.00000 0.00018 0.00017 1.53543 A36 1.52984 0.00380 0.00000 -0.00920 -0.00911 1.52073 A37 1.64743 -0.00018 0.00000 -0.00818 -0.00836 1.63907 A38 1.88572 0.00218 0.00000 0.00442 0.00450 1.89022 A39 2.39356 -0.00229 0.00000 -0.00145 -0.00144 2.39211 A40 2.00377 0.00008 0.00000 -0.00266 -0.00292 2.00085 A41 1.89123 -0.00091 0.00000 -0.00776 -0.00781 1.88342 D1 -0.10497 -0.00093 0.00000 0.01581 0.01565 -0.08933 D2 3.05982 -0.00234 0.00000 0.00779 0.00778 3.06760 D3 -3.07330 0.00075 0.00000 -0.01103 -0.01111 -3.08441 D4 0.09150 -0.00066 0.00000 -0.01904 -0.01898 0.07251 D5 0.41898 0.00470 0.00000 -0.01088 -0.01096 0.40802 D6 2.77300 0.00675 0.00000 0.05933 0.05940 2.83240 D7 -2.89797 0.00314 0.00000 0.01579 0.01572 -2.88225 D8 -0.54395 0.00519 0.00000 0.08601 0.08608 -0.45787 D9 0.07330 -0.00197 0.00000 -0.01615 -0.01593 0.05737 D10 -2.73952 -0.00668 0.00000 -0.08663 -0.08660 -2.82612 D11 -3.09189 -0.00053 0.00000 -0.00814 -0.00802 -3.09991 D12 0.37848 -0.00524 0.00000 -0.07862 -0.07870 0.29978 D13 -0.33421 0.00255 0.00000 0.01162 0.01166 -0.32255 D14 1.68322 0.00387 0.00000 0.02193 0.02217 1.70539 D15 -2.51622 0.00217 0.00000 0.01013 0.01012 -2.50610 D16 2.49218 0.00648 0.00000 0.08024 0.08024 2.57242 D17 -1.77358 0.00780 0.00000 0.09056 0.09075 -1.68283 D18 0.31017 0.00610 0.00000 0.07876 0.07870 0.38887 D19 0.59450 -0.00139 0.00000 -0.00645 -0.00643 0.58807 D20 2.66449 -0.00207 0.00000 0.00799 0.00802 2.67251 D21 -1.59509 -0.00185 0.00000 0.01466 0.01463 -1.58046 D22 -1.52176 0.00344 0.00000 -0.00178 -0.00171 -1.52346 D23 0.54823 0.00276 0.00000 0.01266 0.01274 0.56098 D24 2.57185 0.00298 0.00000 0.01933 0.01935 2.59120 D25 2.74840 0.00213 0.00000 0.00324 0.00325 2.75165 D26 -1.46480 0.00145 0.00000 0.01768 0.01770 -1.44710 D27 0.55881 0.00167 0.00000 0.02435 0.02431 0.58312 D28 -0.59904 0.00586 0.00000 -0.03024 -0.03046 -0.62950 D29 1.52982 0.00342 0.00000 -0.02770 -0.02778 1.50203 D30 -2.69198 0.00425 0.00000 -0.02999 -0.03009 -2.72207 D31 -0.66746 -0.00406 0.00000 0.00771 0.00786 -0.65960 D32 -3.05786 -0.00466 0.00000 -0.05639 -0.05654 -3.11439 D33 -2.71677 -0.00356 0.00000 -0.01098 -0.01084 -2.72761 D34 1.17602 -0.00416 0.00000 -0.07508 -0.07524 1.10078 D35 1.55143 -0.00355 0.00000 -0.01191 -0.01172 1.53971 D36 -0.83896 -0.00415 0.00000 -0.07602 -0.07612 -0.91508 D37 -0.25508 0.00666 0.00000 0.03051 0.03021 -0.22487 D38 -2.14281 0.00464 0.00000 0.02562 0.02523 -2.11758 D39 2.13832 0.00432 0.00000 0.02882 0.02855 2.16687 D40 0.10593 0.00047 0.00000 -0.02509 -0.02529 0.08064 D41 2.46143 0.00222 0.00000 0.06499 0.06343 2.52486 D42 -3.06603 0.00062 0.00000 -0.00870 -0.00834 -3.07437 D43 -0.71053 0.00236 0.00000 0.08138 0.08039 -0.63015 D44 -0.03822 0.00050 0.00000 0.02317 0.02294 -0.01528 D45 3.12802 0.00040 0.00000 0.01002 0.00925 3.13726 D46 -0.13192 -0.00094 0.00000 0.01893 0.01910 -0.11282 D47 2.74285 0.00275 0.00000 0.08977 0.09052 2.83337 D48 -2.53124 -0.00066 0.00000 -0.00541 -0.00707 -2.53831 D49 0.34353 0.00303 0.00000 0.06543 0.06435 0.40788 D50 -1.40142 -0.00223 0.00000 0.00374 0.00347 -1.39795 D51 0.11468 0.00147 0.00000 -0.00613 -0.00633 0.10836 D52 -3.04659 -0.00125 0.00000 0.01563 0.01563 -3.03097 D53 2.00265 -0.00520 0.00000 -0.06742 -0.06783 1.93483 D54 -2.76443 -0.00150 0.00000 -0.07729 -0.07763 -2.84206 D55 0.35748 -0.00422 0.00000 -0.05553 -0.05567 0.30180 D56 1.47544 -0.00086 0.00000 -0.01345 -0.01336 1.46207 D57 -0.04459 -0.00138 0.00000 -0.01037 -0.01024 -0.05483 D58 3.11175 0.00069 0.00000 -0.02667 -0.02669 3.08506 Item Value Threshold Converged? Maximum Force 0.039962 0.000450 NO RMS Force 0.005186 0.000300 NO Maximum Displacement 0.137617 0.001800 NO RMS Displacement 0.037546 0.001200 NO Predicted change in Energy=-1.564087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230034 0.605964 -1.103027 2 6 0 -1.180876 -0.798240 -1.298263 3 6 0 0.007563 -1.458796 -1.351937 4 6 0 1.317700 -0.799837 -1.145059 5 6 0 1.264503 0.712065 -1.310220 6 6 0 -0.038415 1.306409 -0.855384 7 1 0 -2.206366 1.103992 -1.009847 8 1 0 -2.131515 -1.342145 -1.420678 9 1 0 0.056888 -2.470211 -1.791938 10 1 0 1.690109 -0.934269 -0.081623 11 1 0 2.094941 1.141310 -0.679673 12 1 0 -0.068723 2.405310 -1.009234 13 1 0 2.078693 -1.261487 -1.827362 14 1 0 1.470375 1.035944 -2.363967 15 6 0 1.223242 1.259796 1.560882 16 6 0 -0.118084 0.888692 0.981895 17 6 0 -0.215896 -0.509844 1.139569 18 6 0 1.052622 -1.018248 1.639529 19 1 0 -0.978403 1.543695 1.167127 20 1 0 -1.128702 -1.093069 1.090901 21 8 0 1.900536 0.097749 1.931546 22 8 0 1.795206 2.323213 1.742207 23 8 0 1.553970 -2.110894 1.860931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418564 0.000000 3 C 2.420090 1.360736 0.000000 4 C 2.910153 2.503269 1.481041 0.000000 5 C 2.505374 2.874203 2.508839 1.521826 0.000000 6 C 1.404246 2.435345 2.809811 2.521751 1.502569 7 H 1.099972 2.180206 3.403878 4.007728 3.505819 8 H 2.169954 1.102058 2.143358 3.502448 3.970506 9 H 3.404941 2.138051 1.104081 2.190490 3.437625 10 H 3.455839 3.121101 2.172507 1.134750 2.097858 11 H 3.394301 3.856874 3.401416 2.142134 1.127593 12 H 2.143615 3.403403 3.880023 3.494793 2.176043 13 H 3.867779 3.334567 2.134137 1.121503 2.196645 14 H 3.011156 3.395451 3.063943 2.208877 1.121456 15 C 3.680010 4.264974 4.165709 3.401930 2.923173 16 C 2.379762 3.028925 3.312591 3.071896 2.682636 17 C 2.702359 2.637685 2.675452 2.766864 3.112251 18 C 3.920484 3.696963 3.199234 2.805691 3.426352 19 H 2.469060 3.406435 4.041381 4.013781 3.443760 20 H 2.776743 2.407852 2.718880 3.327219 3.840745 21 O 4.389463 4.552973 4.097248 3.257432 3.360204 22 O 4.494038 5.276835 5.203171 4.279925 3.492098 23 O 4.890505 4.379834 3.624793 3.287958 4.255477 6 7 8 9 10 6 C 0.000000 7 H 2.182853 0.000000 8 H 3.422786 2.481526 0.000000 9 H 3.892181 4.302198 2.489874 0.000000 10 H 2.933793 4.494288 4.069919 2.819877 0.000000 11 H 2.146937 4.314122 4.957778 4.293468 2.197631 12 H 1.110032 2.502589 4.297420 4.939545 3.886739 13 H 3.467128 4.962414 4.230573 2.355836 1.818151 14 H 2.150679 3.918762 4.417998 3.823386 3.023097 15 C 2.726223 4.288955 5.187889 5.149246 2.780236 16 C 1.885850 2.893841 3.847453 4.359701 2.779177 17 C 2.703722 3.344612 3.304117 3.537115 2.303107 18 C 3.580360 4.705752 4.428149 3.856767 1.837337 19 H 2.242863 2.537804 4.044067 5.093067 3.849759 20 H 3.276316 3.225148 2.715824 3.407771 3.057078 21 O 3.603799 5.150822 5.437659 4.884444 2.272046 22 O 3.338193 5.007283 6.233605 6.203938 3.734781 23 O 4.646721 5.719876 4.994269 3.964065 2.275191 11 12 13 14 15 11 H 0.000000 12 H 2.527399 0.000000 13 H 2.662872 4.327370 0.000000 14 H 1.799452 2.465621 2.436429 0.000000 15 C 2.407070 3.096267 4.309161 3.938988 0.000000 16 C 2.778868 2.503430 4.164256 3.706707 1.507349 17 C 3.372820 3.624519 3.825282 4.184224 2.319536 18 C 3.335988 4.471477 3.623716 4.519093 2.285778 19 H 3.608051 2.511264 5.116820 4.327002 2.254525 20 H 4.303400 4.215777 4.339586 4.819129 3.359836 21 O 2.818738 4.225045 4.001082 4.417769 1.395161 22 O 2.711502 3.324364 5.066780 4.315465 1.221015 23 O 4.162229 5.591697 3.821038 5.268713 3.400142 16 17 18 19 20 16 C 0.000000 17 C 1.410791 0.000000 18 C 2.332264 1.455188 0.000000 19 H 1.097036 2.190708 3.303298 0.000000 20 H 2.227242 1.084314 2.250504 2.642144 0.000000 21 O 2.366908 2.340016 1.431670 3.311100 3.361698 22 O 2.509303 3.526175 3.424519 2.937903 4.543613 23 O 3.544853 2.493220 1.222393 4.500033 2.970798 21 22 23 21 O 0.000000 22 O 2.235986 0.000000 23 O 2.236783 4.442251 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.975270 -1.005779 -0.785303 2 6 0 -2.403208 0.339777 -0.648657 3 6 0 -1.960276 1.117077 0.376632 4 6 0 -0.963361 0.663076 1.373390 5 6 0 -0.812285 -0.850236 1.428330 6 6 0 -0.998409 -1.507358 0.089949 7 1 0 -2.307980 -1.592259 -1.654374 8 1 0 -3.117446 0.738278 -1.387299 9 1 0 -2.508068 2.036432 0.648119 10 1 0 0.081380 1.021381 1.113021 11 1 0 0.233861 -1.063465 1.791068 12 1 0 -0.912084 -2.612107 0.155139 13 1 0 -1.222109 1.087252 2.378821 14 1 0 -1.505452 -1.323785 2.171925 15 6 0 1.647830 -0.897258 -0.149821 16 6 0 0.387681 -0.792429 -0.970269 17 6 0 0.174664 0.590872 -1.147568 18 6 0 1.147974 1.324004 -0.352108 19 1 0 0.224615 -1.502891 -1.790112 20 1 0 -0.467065 1.044977 -1.894366 21 8 0 2.067341 0.383009 0.212669 22 8 0 2.319849 -1.838483 0.241796 23 8 0 1.366349 2.489938 -0.056889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2350313 0.8824557 0.6790354 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1415991605 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.106897979520E-01 A.U. after 16 cycles Convg = 0.6032D-08 -V/T = 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002505192 -0.000580574 -0.007416193 2 6 -0.005262686 0.003597254 -0.007880637 3 6 0.003980221 0.005632973 -0.008436058 4 6 0.002817154 0.008346814 -0.007430888 5 6 0.002589509 0.001424512 0.002920118 6 6 -0.006173451 -0.006508888 -0.025797890 7 1 0.000491540 0.000822017 -0.002762708 8 1 0.000235507 0.000101016 -0.001622133 9 1 -0.001475746 -0.005259197 0.012267711 10 1 0.007754669 -0.011455186 -0.021145205 11 1 0.000976258 0.002017778 -0.002649699 12 1 0.000347644 0.000416123 0.011655399 13 1 0.000728852 0.002370231 -0.000627525 14 1 -0.002180874 -0.002259156 -0.001154358 15 6 0.002535232 0.002733365 -0.004277926 16 6 -0.001545032 -0.005344577 0.022461680 17 6 -0.008150653 0.004798802 0.011206398 18 6 0.000369392 0.000179355 0.019227043 19 1 -0.000745897 0.005950248 0.004814253 20 1 0.000565049 -0.003618824 0.000164874 21 8 0.000758307 -0.001333741 0.001568388 22 8 -0.000881205 -0.000723942 0.001058411 23 8 -0.000238982 -0.001306403 0.003856944 ------------------------------------------------------------------- Cartesian Forces: Max 0.025797890 RMS 0.007044572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033562172 RMS 0.005794680 Search for a saddle point. Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25170 -0.00985 0.01263 0.01525 0.01658 Eigenvalues --- 0.02093 0.02328 0.02674 0.02770 0.03145 Eigenvalues --- 0.03491 0.03959 0.04365 0.04869 0.04984 Eigenvalues --- 0.05354 0.05611 0.05998 0.06653 0.07457 Eigenvalues --- 0.08146 0.08452 0.08947 0.09689 0.10320 Eigenvalues --- 0.10687 0.10844 0.11459 0.12380 0.15835 Eigenvalues --- 0.17089 0.17626 0.20001 0.21599 0.23130 Eigenvalues --- 0.23600 0.27227 0.31349 0.31742 0.32004 Eigenvalues --- 0.33047 0.34024 0.34706 0.35396 0.35876 Eigenvalues --- 0.36826 0.37186 0.38456 0.38976 0.39826 Eigenvalues --- 0.41755 0.42551 0.47679 0.50203 0.53413 Eigenvalues --- 0.63470 0.71913 0.74944 0.86230 1.15326 Eigenvalues --- 1.21056 1.25790 1.85989 Eigenvectors required to have negative eigenvalues: R21 D5 D48 R1 D31 1 0.26843 0.25742 0.24917 -0.23693 -0.22176 D9 D13 D47 D41 R2 1 -0.20909 0.20854 -0.20145 -0.17139 0.16754 RFO step: Lambda0=9.969294436D-04 Lambda=-4.16870624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05719465 RMS(Int)= 0.00237500 Iteration 2 RMS(Cart)= 0.00269622 RMS(Int)= 0.00063475 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00063473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68070 0.00087 0.00000 -0.00859 -0.00844 2.67225 R2 2.65364 -0.00959 0.00000 -0.04100 -0.04052 2.61312 R3 2.07865 -0.00030 0.00000 0.00081 0.00081 2.07946 R4 4.66585 0.01792 0.00000 0.12253 0.12260 4.78844 R5 2.57142 0.00691 0.00000 0.01094 0.01057 2.58199 R6 2.08259 -0.00007 0.00000 -0.00286 -0.00286 2.07973 R7 4.55018 0.01155 0.00000 0.11637 0.11630 4.66648 R8 2.79876 0.00091 0.00000 0.00683 0.00631 2.80507 R9 2.08641 -0.00014 0.00000 -0.00185 -0.00185 2.08456 R10 2.87583 0.00165 0.00000 -0.00762 -0.00777 2.86806 R11 2.14437 0.01160 0.00000 -0.01343 -0.01342 2.13095 R12 2.11933 -0.00010 0.00000 -0.00237 -0.00237 2.11696 R13 2.83944 -0.00200 0.00000 -0.02104 -0.02059 2.81885 R14 2.13084 0.00001 0.00000 -0.00116 -0.00116 2.12968 R15 2.11924 0.00003 0.00000 0.00265 0.00265 2.12190 R16 2.09766 -0.00121 0.00000 -0.00638 -0.00638 2.09127 R17 3.47206 0.03356 0.00000 0.19506 0.19507 3.66713 R18 2.84848 0.00246 0.00000 -0.01574 -0.01536 2.83311 R19 2.63647 0.00248 0.00000 0.00841 0.00831 2.64479 R20 2.30738 -0.00089 0.00000 -0.00137 -0.00137 2.30601 R21 2.66601 -0.00652 0.00000 -0.02336 -0.02307 2.64294 R22 2.07310 -0.00046 0.00000 0.00938 0.00936 2.08246 R23 2.74991 0.00317 0.00000 0.03700 0.03683 2.78674 R24 2.04906 0.00143 0.00000 0.01031 0.01031 2.05936 R25 2.70546 -0.00046 0.00000 -0.01075 -0.01120 2.69427 R26 2.30999 0.00177 0.00000 -0.00535 -0.00535 2.30463 A1 2.08130 -0.00189 0.00000 -0.00204 -0.00162 2.07968 A2 2.08357 0.00135 0.00000 0.00045 0.00021 2.08379 A3 2.10880 0.00070 0.00000 -0.00024 -0.00052 2.10828 A4 2.11323 0.00034 0.00000 -0.02238 -0.02305 2.09018 A5 2.06455 0.00002 0.00000 0.01602 0.01603 2.08058 A6 2.10530 -0.00039 0.00000 0.00687 0.00689 2.11219 A7 2.15448 -0.00053 0.00000 0.02151 0.01993 2.17441 A8 2.09374 -0.00110 0.00000 -0.00332 -0.00323 2.09052 A9 2.00836 0.00255 0.00000 -0.00677 -0.00663 2.00173 A10 1.97789 -0.00301 0.00000 -0.00107 -0.00175 1.97614 A11 1.94820 -0.01232 0.00000 -0.05970 -0.05906 1.88914 A12 1.90934 0.00751 0.00000 0.02853 0.02819 1.93753 A13 1.80377 0.01682 0.00000 0.04095 0.04085 1.84462 A14 1.94620 -0.00626 0.00000 0.00492 0.00517 1.95137 A15 1.87412 -0.00297 0.00000 -0.01630 -0.01657 1.85755 A16 1.97190 0.00153 0.00000 -0.00769 -0.00793 1.96396 A17 1.86686 0.00098 0.00000 0.01208 0.01218 1.87904 A18 1.96327 -0.00181 0.00000 -0.00396 -0.00420 1.95907 A19 1.89522 -0.00066 0.00000 0.01228 0.01214 1.90736 A20 1.90644 -0.00017 0.00000 -0.01598 -0.01587 1.89057 A21 1.85490 0.00008 0.00000 0.00564 0.00568 1.86058 A22 2.07732 0.00545 0.00000 0.02970 0.02892 2.10624 A23 2.03330 -0.00116 0.00000 0.01449 0.01179 2.04509 A24 1.95337 0.00082 0.00000 0.02521 0.02278 1.97615 A25 2.44876 0.00388 0.00000 0.01164 0.01168 2.46044 A26 1.90602 -0.00019 0.00000 -0.00400 -0.00356 1.90245 A27 2.32994 0.00019 0.00000 0.00722 0.00694 2.33688 A28 2.04716 0.00000 0.00000 -0.00304 -0.00331 2.04384 A29 1.83674 0.00192 0.00000 0.02655 0.02525 1.86199 A30 2.07830 0.00523 0.00000 0.00982 0.00627 2.08456 A31 2.11605 -0.00195 0.00000 0.04427 0.04227 2.15832 A32 1.90107 -0.00116 0.00000 -0.02082 -0.02036 1.88071 A33 2.19759 -0.00158 0.00000 0.03487 0.03463 2.23222 A34 2.16680 0.00341 0.00000 -0.01178 -0.01200 2.15481 A35 1.53543 -0.00068 0.00000 -0.02025 -0.02033 1.51510 A36 1.52073 0.00753 0.00000 -0.01303 -0.01302 1.50770 A37 1.63907 -0.00314 0.00000 0.01156 0.01153 1.65060 A38 1.89022 0.00222 0.00000 0.00728 0.00693 1.89716 A39 2.39211 -0.00326 0.00000 -0.01169 -0.01167 2.38044 A40 2.00085 0.00104 0.00000 0.00436 0.00445 2.00530 A41 1.88342 -0.00277 0.00000 -0.00376 -0.00417 1.87925 D1 -0.08933 -0.00024 0.00000 0.01674 0.01648 -0.07285 D2 3.06760 0.00172 0.00000 -0.02153 -0.02169 3.04591 D3 -3.08441 -0.00152 0.00000 0.03079 0.03061 -3.05380 D4 0.07251 0.00045 0.00000 -0.00748 -0.00756 0.06496 D5 0.40802 -0.00309 0.00000 0.02799 0.02776 0.43579 D6 2.83240 0.00436 0.00000 0.13540 0.13555 2.96796 D7 -2.88225 -0.00174 0.00000 0.01379 0.01349 -2.86876 D8 -0.45787 0.00570 0.00000 0.12120 0.12128 -0.33659 D9 0.05737 0.00398 0.00000 -0.07742 -0.07737 -0.02000 D10 -2.82612 -0.00077 0.00000 -0.13076 -0.13049 -2.95661 D11 -3.09991 0.00198 0.00000 -0.03820 -0.03842 -3.13833 D12 0.29978 -0.00277 0.00000 -0.09153 -0.09154 0.20823 D13 -0.32255 -0.00208 0.00000 0.09583 0.09624 -0.22631 D14 1.70539 0.00900 0.00000 0.10682 0.10726 1.81265 D15 -2.50610 0.00253 0.00000 0.06806 0.06821 -2.43789 D16 2.57242 0.00199 0.00000 0.14701 0.14717 2.71959 D17 -1.68283 0.01307 0.00000 0.15800 0.15819 -1.52464 D18 0.38887 0.00660 0.00000 0.11924 0.11914 0.50801 D19 0.58807 -0.00238 0.00000 -0.06403 -0.06359 0.52448 D20 2.67251 -0.00165 0.00000 -0.04543 -0.04522 2.62729 D21 -1.58046 -0.00193 0.00000 -0.03336 -0.03314 -1.61360 D22 -1.52346 0.00333 0.00000 -0.01744 -0.01703 -1.54049 D23 0.56098 0.00406 0.00000 0.00117 0.00134 0.56231 D24 2.59120 0.00378 0.00000 0.01324 0.01342 2.60461 D25 2.75165 0.00039 0.00000 -0.02302 -0.02292 2.72873 D26 -1.44710 0.00113 0.00000 -0.00441 -0.00455 -1.45165 D27 0.58312 0.00084 0.00000 0.00766 0.00753 0.59065 D28 -0.62950 0.01245 0.00000 -0.00608 -0.00485 -0.63435 D29 1.50203 0.01270 0.00000 -0.01369 -0.01424 1.48779 D30 -2.72207 0.01239 0.00000 0.00448 0.00392 -2.71815 D31 -0.65960 0.00276 0.00000 -0.00411 -0.00367 -0.66328 D32 -3.11439 -0.00349 0.00000 -0.10270 -0.10318 3.06561 D33 -2.72761 0.00104 0.00000 -0.02263 -0.02209 -2.74970 D34 1.10078 -0.00522 0.00000 -0.12122 -0.12159 0.97919 D35 1.53971 0.00139 0.00000 -0.02743 -0.02678 1.51293 D36 -0.91508 -0.00486 0.00000 -0.12602 -0.12628 -1.04137 D37 -0.22487 0.00854 0.00000 0.03956 0.03968 -0.18519 D38 -2.11758 0.00668 0.00000 0.03024 0.03031 -2.08727 D39 2.16687 0.00516 0.00000 0.02683 0.02690 2.19377 D40 0.08064 -0.00067 0.00000 -0.04338 -0.04406 0.03658 D41 2.52486 0.00422 0.00000 0.06882 0.06806 2.59293 D42 -3.07437 -0.00090 0.00000 -0.02613 -0.02633 -3.10069 D43 -0.63015 0.00399 0.00000 0.08607 0.08580 -0.54435 D44 -0.01528 0.00098 0.00000 0.02745 0.02715 0.01187 D45 3.13726 0.00117 0.00000 0.01328 0.01270 -3.13322 D46 -0.11282 0.00041 0.00000 0.04440 0.04466 -0.06816 D47 2.83337 0.00448 0.00000 0.05428 0.05507 2.88844 D48 -2.53831 -0.00823 0.00000 -0.05352 -0.05516 -2.59346 D49 0.40788 -0.00416 0.00000 -0.04364 -0.04475 0.36314 D50 -1.39795 -0.00733 0.00000 -0.00955 -0.00929 -1.40724 D51 0.10836 0.00026 0.00000 -0.03047 -0.03044 0.07792 D52 -3.03097 -0.00189 0.00000 -0.00440 -0.00433 -3.03529 D53 1.93483 -0.01064 0.00000 -0.02564 -0.02559 1.90923 D54 -2.84206 -0.00305 0.00000 -0.04656 -0.04674 -2.88880 D55 0.30180 -0.00520 0.00000 -0.02049 -0.02063 0.28118 D56 1.46207 0.00100 0.00000 -0.02573 -0.02571 1.43636 D57 -0.05483 -0.00064 0.00000 0.00049 0.00075 -0.05408 D58 3.08506 0.00096 0.00000 -0.01907 -0.01913 3.06593 Item Value Threshold Converged? Maximum Force 0.033562 0.000450 NO RMS Force 0.005795 0.000300 NO Maximum Displacement 0.352995 0.001800 NO RMS Displacement 0.057523 0.001200 NO Predicted change in Energy=-2.285036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220928 0.636147 -1.173231 2 6 0 -1.189511 -0.769627 -1.323158 3 6 0 0.008898 -1.425840 -1.315550 4 6 0 1.330950 -0.764232 -1.181987 5 6 0 1.267965 0.741186 -1.364217 6 6 0 -0.040076 1.314702 -0.933874 7 1 0 -2.191203 1.149545 -1.096597 8 1 0 -2.137094 -1.320423 -1.422716 9 1 0 0.053004 -2.489337 -1.605141 10 1 0 1.703348 -0.928784 -0.130402 11 1 0 2.094483 1.195170 -0.747085 12 1 0 -0.071732 2.419490 -0.989768 13 1 0 2.086110 -1.234562 -1.862782 14 1 0 1.455523 1.048881 -2.427682 15 6 0 1.216750 1.225519 1.585960 16 6 0 -0.131609 0.840180 1.055774 17 6 0 -0.232114 -0.548749 1.185434 18 6 0 1.058391 -1.047336 1.696005 19 1 0 -0.981889 1.528958 1.186129 20 1 0 -1.128288 -1.164633 1.113670 21 8 0 1.902806 0.068031 1.971079 22 8 0 1.792661 2.290298 1.739826 23 8 0 1.562887 -2.137484 1.906689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414095 0.000000 3 C 2.405103 1.366330 0.000000 4 C 2.910879 2.524417 1.484381 0.000000 5 C 2.498419 2.885036 2.506715 1.517714 0.000000 6 C 1.382801 2.411881 2.767426 2.502646 1.491673 7 H 1.100402 2.176681 3.394260 4.009413 3.493454 8 H 2.174803 1.100546 2.151251 3.520600 3.980965 9 H 3.402661 2.140271 1.103102 2.188194 3.459835 10 H 3.476764 3.133150 2.126688 1.127648 2.121475 11 H 3.389108 3.870000 3.397427 2.147412 1.126980 12 H 2.129466 3.395740 3.859949 3.484329 2.179841 13 H 3.861545 3.352171 2.156585 1.120249 2.195793 14 H 2.984525 3.394577 3.074705 2.203328 1.122860 15 C 3.728641 4.270090 4.111857 3.410818 2.990108 16 C 2.489318 3.061038 3.282951 3.117818 2.797313 17 C 2.818693 2.694148 2.661258 2.845046 3.227211 18 C 4.032607 3.774325 3.211567 2.904699 3.550731 19 H 2.533936 3.409270 3.996359 4.026899 3.490944 20 H 2.912268 2.469394 2.694908 3.387951 3.938794 21 O 4.468462 4.595225 4.076821 3.310817 3.461266 22 O 4.505977 5.257220 5.130966 4.252096 3.508580 23 O 4.992851 4.458547 3.647484 3.388147 4.367213 6 7 8 9 10 6 C 0.000000 7 H 2.163586 0.000000 8 H 3.402989 2.491992 0.000000 9 H 3.863933 4.305410 2.489211 0.000000 10 H 2.952681 4.518906 4.070927 2.708102 0.000000 11 H 2.146047 4.300156 4.968996 4.298778 2.245989 12 H 1.106655 2.473122 4.294196 4.948822 3.885918 13 H 3.447069 4.956452 4.246938 2.402989 1.800319 14 H 2.130479 3.883366 4.419327 3.893922 3.041394 15 C 2.817291 4.337744 5.175154 5.033646 2.797087 16 C 2.047497 2.995051 3.851375 4.266174 2.811283 17 C 2.828567 3.453968 3.320674 3.410936 2.371047 18 C 3.701637 4.815057 4.473490 3.740018 1.940563 19 H 2.329663 2.610983 4.032312 5.000889 3.870949 20 H 3.394663 3.372015 2.734083 3.246879 3.101855 21 O 3.710489 5.228883 5.455863 4.769827 2.334448 22 O 3.385171 5.021731 6.203382 6.087703 3.724005 23 O 4.749303 5.823871 5.044044 3.838815 2.372852 11 12 13 14 15 11 H 0.000000 12 H 2.500068 0.000000 13 H 2.673658 4.332497 0.000000 14 H 1.803906 2.505728 2.435337 0.000000 15 C 2.492877 3.117712 4.324536 4.024617 0.000000 16 C 2.886486 2.584965 4.211983 3.833668 1.499218 17 C 3.491266 3.683432 3.890517 4.295946 2.325436 18 C 3.474336 4.528735 3.708939 4.642913 2.281021 19 H 3.648670 2.521103 5.132788 4.385326 2.255205 20 H 4.406510 4.287972 4.381382 4.910896 3.381581 21 O 2.948831 4.265534 4.053251 4.528933 1.399560 22 O 2.734068 3.308071 5.048716 4.361525 1.220288 23 O 4.293216 5.641583 3.911259 5.380635 3.395948 16 17 18 19 20 16 C 0.000000 17 C 1.398584 0.000000 18 C 2.321361 1.474677 0.000000 19 H 1.101990 2.208852 3.325659 0.000000 20 H 2.239643 1.089767 2.265930 2.698539 0.000000 21 O 2.360687 2.357019 1.425745 3.327449 3.382624 22 O 2.504712 3.530899 3.417730 2.929905 4.567337 23 O 3.530136 2.503261 1.219560 4.520828 2.969468 21 22 23 21 O 0.000000 22 O 2.236980 0.000000 23 O 2.232485 4.436879 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090998 -0.858156 -0.801480 2 6 0 -2.380451 0.519329 -0.665770 3 6 0 -1.835848 1.228155 0.367590 4 6 0 -0.952814 0.651232 1.412002 5 6 0 -0.947842 -0.866453 1.420057 6 6 0 -1.189626 -1.445919 0.066969 7 1 0 -2.464215 -1.404360 -1.680829 8 1 0 -3.026354 1.008324 -1.410682 9 1 0 -2.193199 2.250068 0.579317 10 1 0 0.108400 0.958451 1.186100 11 1 0 0.060461 -1.203078 1.794345 12 1 0 -1.112617 -2.549668 0.044797 13 1 0 -1.196447 1.071915 2.421272 14 1 0 -1.710368 -1.290315 2.126958 15 6 0 1.581224 -0.994921 -0.169933 16 6 0 0.384431 -0.740834 -1.036410 17 6 0 0.265035 0.647224 -1.159207 18 6 0 1.302673 1.264535 -0.312502 19 1 0 0.141213 -1.448768 -1.845148 20 1 0 -0.338990 1.206553 -1.873277 21 8 0 2.115320 0.231853 0.240598 22 8 0 2.145664 -2.004809 0.218184 23 8 0 1.603691 2.394922 0.032375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186020 0.8617295 0.6680239 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6911204102 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.317451256986E-01 A.U. after 15 cycles Convg = 0.9237D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003682792 0.012475400 0.005019175 2 6 0.011478709 -0.015769440 -0.006624514 3 6 -0.007057964 0.002282952 -0.012719135 4 6 -0.003448381 0.004024297 -0.002898740 5 6 0.003871198 -0.000292428 0.005733493 6 6 -0.008805552 0.008201527 -0.043738676 7 1 0.000046131 0.000367972 -0.002007054 8 1 0.000351202 -0.000003695 -0.001635545 9 1 -0.001055559 -0.002716495 0.009201470 10 1 0.008642624 -0.006450203 -0.011829783 11 1 0.000438455 0.001473018 -0.001847241 12 1 0.001410289 0.000747221 0.010321637 13 1 -0.001414371 0.001634826 -0.002666364 14 1 -0.001035038 -0.002133965 -0.000869739 15 6 0.002288066 0.002033339 -0.003830760 16 6 -0.012291402 -0.018095718 0.039352759 17 6 -0.001190515 0.015788168 0.011816372 18 6 -0.000130764 0.001235833 0.008058377 19 1 0.003672345 0.001016769 -0.003005714 20 1 0.003240781 -0.000351305 -0.001009925 21 8 -0.001625333 -0.002054723 0.000393362 22 8 -0.000327146 -0.000631559 0.000748097 23 8 -0.000740567 -0.002781791 0.004038448 ------------------------------------------------------------------- Cartesian Forces: Max 0.043738676 RMS 0.009358482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029465870 RMS 0.008147594 Search for a saddle point. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25602 0.00462 0.01254 0.01526 0.01731 Eigenvalues --- 0.02054 0.02320 0.02652 0.02792 0.03180 Eigenvalues --- 0.03557 0.03976 0.04379 0.04900 0.04989 Eigenvalues --- 0.05378 0.05617 0.06043 0.06653 0.07463 Eigenvalues --- 0.08160 0.08362 0.08939 0.09689 0.10316 Eigenvalues --- 0.10672 0.10836 0.11433 0.12394 0.15835 Eigenvalues --- 0.17180 0.17712 0.19897 0.21666 0.23165 Eigenvalues --- 0.23602 0.27228 0.31349 0.31765 0.32002 Eigenvalues --- 0.33051 0.34141 0.34705 0.35392 0.35907 Eigenvalues --- 0.36822 0.37206 0.38468 0.39057 0.39879 Eigenvalues --- 0.41799 0.42530 0.47649 0.50117 0.53426 Eigenvalues --- 0.63519 0.71987 0.74799 0.86317 1.15400 Eigenvalues --- 1.21069 1.25797 1.86669 Eigenvectors required to have negative eigenvalues: R21 D48 D5 R1 D47 1 -0.27556 -0.27339 -0.24181 0.23398 0.22573 D31 D41 R4 R7 R2 1 0.21779 0.20302 0.19063 0.18819 -0.18296 RFO step: Lambda0=1.077614776D-02 Lambda=-2.58725676D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.08126264 RMS(Int)= 0.00421601 Iteration 2 RMS(Cart)= 0.00581542 RMS(Int)= 0.00087772 Iteration 3 RMS(Cart)= 0.00002109 RMS(Int)= 0.00087758 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67225 0.02019 0.00000 -0.01998 -0.01963 2.65263 R2 2.61312 -0.01157 0.00000 -0.00889 -0.00815 2.60497 R3 2.07946 -0.00001 0.00000 -0.00052 -0.00052 2.07894 R4 4.78844 0.01779 0.00000 0.12061 0.12082 4.90926 R5 2.58199 -0.00533 0.00000 0.02755 0.02713 2.60912 R6 2.07973 -0.00015 0.00000 -0.00471 -0.00471 2.07502 R7 4.66648 0.01259 0.00000 0.08470 0.08426 4.75074 R8 2.80507 -0.00029 0.00000 0.01078 0.00989 2.81496 R9 2.08456 0.00016 0.00000 0.00064 0.00064 2.08520 R10 2.86806 0.00780 0.00000 -0.00865 -0.00895 2.85911 R11 2.13095 0.01665 0.00000 -0.00630 -0.00606 2.12489 R12 2.11696 -0.00002 0.00000 -0.00349 -0.00349 2.11347 R13 2.81885 -0.00327 0.00000 -0.00850 -0.00786 2.81100 R14 2.12968 -0.00010 0.00000 0.00094 0.00094 2.13063 R15 2.12190 0.00007 0.00000 -0.00117 -0.00117 2.12073 R16 2.09127 0.00018 0.00000 -0.00302 -0.00302 2.08825 R17 3.66713 0.02947 0.00000 0.17381 0.17405 3.84118 R18 2.83311 0.00284 0.00000 0.00628 0.00616 2.83928 R19 2.64479 0.00123 0.00000 0.00241 0.00224 2.64703 R20 2.30601 -0.00061 0.00000 -0.00240 -0.00240 2.30361 R21 2.64294 -0.02393 0.00000 0.01684 0.01690 2.65984 R22 2.08246 -0.00714 0.00000 -0.01850 -0.01856 2.06390 R23 2.78674 -0.00301 0.00000 0.03433 0.03437 2.82111 R24 2.05936 -0.00246 0.00000 0.01113 0.01116 2.07052 R25 2.69427 -0.00349 0.00000 -0.02170 -0.02171 2.67256 R26 2.30463 0.00288 0.00000 -0.00366 -0.00366 2.30097 A1 2.07968 -0.00170 0.00000 -0.01417 -0.01504 2.06464 A2 2.08379 0.00138 0.00000 0.01571 0.01585 2.09963 A3 2.10828 0.00096 0.00000 -0.00725 -0.00728 2.10099 A4 2.09018 0.00556 0.00000 -0.03671 -0.03994 2.05023 A5 2.08058 -0.00238 0.00000 0.03492 0.03456 2.11514 A6 2.11219 -0.00307 0.00000 -0.00007 -0.00024 2.11196 A7 2.17441 -0.00560 0.00000 0.03934 0.03565 2.21006 A8 2.09052 0.00131 0.00000 -0.02122 -0.01950 2.07101 A9 2.00173 0.00496 0.00000 -0.01828 -0.01643 1.98530 A10 1.97614 -0.00019 0.00000 -0.00532 -0.00799 1.96815 A11 1.88914 -0.01727 0.00000 -0.08048 -0.07827 1.81087 A12 1.93753 0.00804 0.00000 0.03419 0.03398 1.97151 A13 1.84462 0.02465 0.00000 0.05100 0.05043 1.89505 A14 1.95137 -0.01179 0.00000 0.01499 0.01589 1.96726 A15 1.85755 -0.00329 0.00000 -0.01927 -0.02017 1.83739 A16 1.96396 0.00648 0.00000 -0.02347 -0.02559 1.93837 A17 1.87904 0.00214 0.00000 0.00995 0.01067 1.88971 A18 1.95907 -0.00604 0.00000 0.00222 0.00246 1.96153 A19 1.90736 -0.00331 0.00000 0.00463 0.00491 1.91227 A20 1.89057 -0.00031 0.00000 -0.00115 -0.00017 1.89040 A21 1.86058 0.00073 0.00000 0.00981 0.00947 1.87005 A22 2.10624 0.00044 0.00000 0.03167 0.03129 2.13753 A23 2.04509 0.00299 0.00000 -0.00185 -0.00323 2.04186 A24 1.97615 0.00278 0.00000 0.01137 0.01035 1.98650 A25 2.46044 0.00561 0.00000 -0.01629 -0.01494 2.44550 A26 1.90245 -0.00141 0.00000 0.00415 0.00376 1.90622 A27 2.33688 0.00107 0.00000 0.00189 0.00207 2.33895 A28 2.04384 0.00034 0.00000 -0.00606 -0.00589 2.03795 A29 1.86199 0.00217 0.00000 0.00618 0.00596 1.86796 A30 2.08456 0.00701 0.00000 -0.05272 -0.05326 2.03130 A31 2.15832 -0.00237 0.00000 0.06173 0.06233 2.22065 A32 1.88071 0.00281 0.00000 -0.02094 -0.02178 1.85893 A33 2.23222 -0.00631 0.00000 0.00058 -0.00109 2.23113 A34 2.15481 0.00419 0.00000 0.00381 0.00186 2.15667 A35 1.51510 0.00142 0.00000 -0.03894 -0.03841 1.47669 A36 1.50770 0.01133 0.00000 -0.01824 -0.01824 1.48946 A37 1.65060 -0.00710 0.00000 0.04309 0.04290 1.69350 A38 1.89716 0.00209 0.00000 0.01556 0.01559 1.91274 A39 2.38044 -0.00477 0.00000 -0.02250 -0.02263 2.35781 A40 2.00530 0.00276 0.00000 0.00668 0.00671 2.01201 A41 1.87925 -0.00562 0.00000 -0.00073 -0.00111 1.87814 D1 -0.07285 -0.00016 0.00000 0.02793 0.02736 -0.04548 D2 3.04591 0.00523 0.00000 -0.06384 -0.06473 2.98118 D3 -3.05380 -0.00464 0.00000 0.06839 0.06820 -2.98561 D4 0.06496 0.00075 0.00000 -0.02339 -0.02390 0.04106 D5 0.43579 -0.01071 0.00000 0.08492 0.08411 0.51989 D6 2.96796 0.00119 0.00000 0.16083 0.16053 3.12849 D7 -2.86876 -0.00612 0.00000 0.04604 0.04543 -2.82333 D8 -0.33659 0.00578 0.00000 0.12195 0.12185 -0.21474 D9 -0.02000 0.00930 0.00000 -0.15741 -0.15689 -0.17688 D10 -2.95661 0.00461 0.00000 -0.15399 -0.15281 -3.10942 D11 -3.13833 0.00379 0.00000 -0.06439 -0.06544 3.07941 D12 0.20823 -0.00090 0.00000 -0.06097 -0.06136 0.14688 D13 -0.22631 -0.00649 0.00000 0.17252 0.17322 -0.05309 D14 1.81265 0.01269 0.00000 0.18033 0.18132 1.99397 D15 -2.43789 0.00297 0.00000 0.12844 0.12909 -2.30880 D16 2.71959 -0.00232 0.00000 0.16852 0.16861 2.88820 D17 -1.52464 0.01686 0.00000 0.17633 0.17671 -1.34792 D18 0.50801 0.00714 0.00000 0.12443 0.12448 0.63249 D19 0.52448 -0.00131 0.00000 -0.07791 -0.07699 0.44749 D20 2.62729 -0.00002 0.00000 -0.07989 -0.07957 2.54771 D21 -1.61360 -0.00121 0.00000 -0.06048 -0.05977 -1.67337 D22 -1.54049 0.00410 0.00000 -0.00942 -0.00868 -1.54917 D23 0.56231 0.00540 0.00000 -0.01140 -0.01126 0.55106 D24 2.60461 0.00420 0.00000 0.00801 0.00854 2.61316 D25 2.72873 -0.00029 0.00000 -0.02342 -0.02335 2.70538 D26 -1.45165 0.00100 0.00000 -0.02540 -0.02592 -1.47757 D27 0.59065 -0.00019 0.00000 -0.00600 -0.00613 0.58453 D28 -0.63435 0.01909 0.00000 0.05605 0.05880 -0.57555 D29 1.48779 0.02346 0.00000 0.03546 0.03405 1.52184 D30 -2.71815 0.02047 0.00000 0.06850 0.06755 -2.65060 D31 -0.66328 0.01025 0.00000 -0.05744 -0.05680 -0.72007 D32 3.06561 -0.00133 0.00000 -0.12595 -0.12634 2.93927 D33 -2.74970 0.00565 0.00000 -0.05811 -0.05718 -2.80688 D34 0.97919 -0.00592 0.00000 -0.12662 -0.12672 0.85247 D35 1.51293 0.00673 0.00000 -0.07162 -0.07102 1.44190 D36 -1.04137 -0.00484 0.00000 -0.14012 -0.14057 -1.18193 D37 -0.18519 0.01085 0.00000 0.03724 0.03825 -0.14694 D38 -2.08727 0.00978 0.00000 0.01678 0.01663 -2.07064 D39 2.19377 0.00612 0.00000 0.01256 0.01271 2.20649 D40 0.03658 -0.00163 0.00000 -0.04818 -0.04855 -0.01197 D41 2.59293 0.00706 0.00000 -0.00110 -0.00215 2.59078 D42 -3.10069 -0.00270 0.00000 -0.03989 -0.03973 -3.14042 D43 -0.54435 0.00600 0.00000 0.00719 0.00668 -0.53767 D44 0.01187 0.00163 0.00000 0.01959 0.01955 0.03142 D45 -3.13322 0.00250 0.00000 0.01290 0.01246 -3.12076 D46 -0.06816 0.00101 0.00000 0.05722 0.05673 -0.01143 D47 2.88844 0.00575 0.00000 -0.04081 -0.04070 2.84773 D48 -2.59346 -0.01221 0.00000 0.05709 0.05595 -2.53752 D49 0.36314 -0.00747 0.00000 -0.04095 -0.04149 0.32164 D50 -1.40724 -0.01219 0.00000 -0.01262 -0.01173 -1.41897 D51 0.07792 0.00012 0.00000 -0.04668 -0.04660 0.03132 D52 -3.03529 -0.00337 0.00000 -0.03418 -0.03402 -3.06931 D53 1.90923 -0.01531 0.00000 0.08030 0.08072 1.98995 D54 -2.88880 -0.00300 0.00000 0.04624 0.04586 -2.84294 D55 0.28118 -0.00649 0.00000 0.05874 0.05844 0.33961 D56 1.43636 0.00445 0.00000 -0.03400 -0.03384 1.40252 D57 -0.05408 -0.00077 0.00000 0.01495 0.01525 -0.03883 D58 3.06593 0.00175 0.00000 0.00487 0.00485 3.07078 Item Value Threshold Converged? Maximum Force 0.029466 0.000450 NO RMS Force 0.008148 0.000300 NO Maximum Displacement 0.562220 0.001800 NO RMS Displacement 0.081105 0.001200 NO Predicted change in Energy=-1.302520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215938 0.680971 -1.249757 2 6 0 -1.207624 -0.720262 -1.332693 3 6 0 0.011226 -1.358030 -1.214579 4 6 0 1.354736 -0.714656 -1.216128 5 6 0 1.287798 0.780181 -1.439925 6 6 0 -0.024130 1.327976 -1.002354 7 1 0 -2.168664 1.227817 -1.190149 8 1 0 -2.143514 -1.292762 -1.378271 9 1 0 0.044684 -2.457030 -1.307627 10 1 0 1.743265 -0.904457 -0.178155 11 1 0 2.115694 1.263852 -0.846747 12 1 0 -0.053207 2.431593 -0.954095 13 1 0 2.080424 -1.221610 -1.899644 14 1 0 1.445154 1.058801 -2.515580 15 6 0 1.180283 1.174160 1.594368 16 6 0 -0.166307 0.764534 1.068680 17 6 0 -0.236470 -0.638047 1.163403 18 6 0 1.068343 -1.090764 1.730115 19 1 0 -0.980707 1.478096 1.211581 20 1 0 -1.129872 -1.270786 1.119039 21 8 0 1.881484 0.033218 2.005052 22 8 0 1.744082 2.245638 1.736014 23 8 0 1.578593 -2.171332 1.963830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403710 0.000000 3 C 2.380062 1.380686 0.000000 4 C 2.925281 2.565015 1.489614 0.000000 5 C 2.512907 2.913753 2.500472 1.512978 0.000000 6 C 1.378489 2.388527 2.694609 2.473724 1.487515 7 H 1.100128 2.176908 3.382178 4.023459 3.494266 8 H 2.184613 1.098055 2.161935 3.549401 4.009338 9 H 3.382242 2.141323 1.103439 2.181852 3.470212 10 H 3.524031 3.174056 2.068783 1.124441 2.153490 11 H 3.406162 3.900935 3.382063 2.151741 1.127479 12 H 2.122271 3.377899 3.799111 3.456854 2.182083 13 H 3.861110 3.374024 2.183919 1.118401 2.201537 14 H 2.970939 3.406100 3.096744 2.200432 1.122241 15 C 3.751553 4.225946 3.958391 3.390714 3.061651 16 C 2.546341 3.009244 3.122510 3.117999 2.899614 17 C 2.919333 2.679626 2.496904 2.863559 3.333478 18 C 4.151701 3.833809 3.140087 2.983928 3.687512 19 H 2.597869 3.370103 3.861838 4.019480 3.558606 20 H 3.070497 2.513983 2.599133 3.454788 4.074296 21 O 4.539536 4.609865 3.974853 3.348548 3.574672 22 O 4.486060 5.189036 4.969428 4.198818 3.527371 23 O 5.125639 4.553644 3.635985 3.504875 4.514592 6 7 8 9 10 6 C 0.000000 7 H 2.155070 0.000000 8 H 3.391367 2.527714 0.000000 9 H 3.797920 4.300094 2.479662 0.000000 10 H 2.964244 4.568798 4.086333 2.563469 0.000000 11 H 2.146432 4.298249 4.995963 4.283276 2.299409 12 H 1.105054 2.445394 4.291867 4.902367 3.867638 13 H 3.425589 4.955585 4.256588 2.453769 1.782634 14 H 2.126289 3.852923 4.438678 3.972598 3.067052 15 C 2.866571 4.355670 5.096068 4.785050 2.789163 16 C 2.151014 3.053911 3.758907 4.008719 2.826056 17 C 2.932719 3.571279 3.244315 3.081191 2.406263 18 C 3.809224 4.937811 4.474248 3.484600 2.032664 19 H 2.416419 2.691131 3.967002 4.783623 3.876589 20 H 3.532214 3.557310 2.695276 2.945415 3.173614 21 O 3.788436 5.295288 5.422703 4.533102 2.380069 22 O 3.386345 4.990789 6.110029 5.853785 3.686074 23 O 4.859231 5.961857 5.078938 3.624491 2.494031 11 12 13 14 15 11 H 0.000000 12 H 2.465619 0.000000 13 H 2.699510 4.335012 0.000000 14 H 1.810159 2.562788 2.446062 0.000000 15 C 2.615737 3.097951 4.331060 4.120089 0.000000 16 C 3.020878 2.623642 4.219421 3.940853 1.502480 17 C 3.631886 3.733641 3.884687 4.386579 2.340302 18 C 3.644362 4.568354 3.770487 4.773735 2.271748 19 H 3.724287 2.541567 5.132119 4.466804 2.215577 20 H 4.563157 4.377750 4.406911 5.026748 3.397133 21 O 3.114814 4.272211 4.106192 4.655998 1.400747 22 O 2.787948 3.240605 5.035170 4.424251 1.219016 23 O 4.470828 5.688935 4.010017 5.524191 3.389317 16 17 18 19 20 16 C 0.000000 17 C 1.407526 0.000000 18 C 2.324649 1.492867 0.000000 19 H 1.092171 2.243718 3.326639 0.000000 20 H 2.252447 1.095670 2.288662 2.754480 0.000000 21 O 2.367502 2.375857 1.414258 3.302939 3.399075 22 O 2.507707 3.544871 3.404150 2.878998 4.583176 23 O 3.530620 2.507209 1.217622 4.520422 2.976649 21 22 23 21 O 0.000000 22 O 2.232950 0.000000 23 O 2.225642 4.425936 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222265 -0.639156 -0.813658 2 6 0 -2.307841 0.756007 -0.684830 3 6 0 -1.596475 1.345693 0.341096 4 6 0 -0.908305 0.646331 1.461929 5 6 0 -1.115591 -0.852088 1.432367 6 6 0 -1.396389 -1.325720 0.050511 7 1 0 -2.646734 -1.142243 -1.695140 8 1 0 -2.829059 1.365424 -1.434942 9 1 0 -1.674070 2.437666 0.479482 10 1 0 0.180783 0.860942 1.282495 11 1 0 -0.178321 -1.346285 1.817729 12 1 0 -1.355116 -2.424284 -0.061724 13 1 0 -1.136144 1.094212 2.461085 14 1 0 -1.959257 -1.180045 2.095765 15 6 0 1.450230 -1.119156 -0.216555 16 6 0 0.309141 -0.674156 -1.086807 17 6 0 0.336884 0.732808 -1.115278 18 6 0 1.480883 1.152099 -0.252657 19 1 0 0.028765 -1.346205 -1.900796 20 1 0 -0.162534 1.400606 -1.825997 21 8 0 2.144756 0.006547 0.244443 22 8 0 1.872133 -2.207055 0.136251 23 8 0 1.926869 2.218538 0.129974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2124414 0.8503442 0.6638511 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5575724573 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.386672065997E-01 A.U. after 16 cycles Convg = 0.3649D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002383191 0.017306307 0.007531173 2 6 0.026635701 -0.024720936 -0.002407085 3 6 -0.015454470 -0.005257957 -0.017166135 4 6 -0.010397586 -0.001504947 0.003220259 5 6 0.002300968 -0.002292008 0.009704302 6 6 -0.008697537 0.019598296 -0.033952202 7 1 -0.000612913 -0.000208623 -0.001828787 8 1 -0.000187332 0.000308456 -0.002246524 9 1 -0.000669275 -0.001121609 0.006503240 10 1 0.012486399 -0.000202398 -0.005829475 11 1 -0.000386749 0.000924890 -0.002013780 12 1 0.002106176 0.001089979 0.007425688 13 1 -0.003937209 0.001173800 -0.005254594 14 1 -0.000456646 -0.001976496 -0.000791266 15 6 -0.003040297 -0.000709523 -0.005123849 16 6 0.000364378 -0.028096582 0.035100333 17 6 0.003296976 0.029208171 0.013440243 18 6 -0.009205477 0.000104405 -0.002744270 19 1 -0.003462264 -0.000036281 -0.007380101 20 1 0.007279513 0.001832403 -0.000966811 21 8 -0.001590586 -0.000915640 0.000105218 22 8 0.000722027 0.001682789 0.000581507 23 8 0.000523014 -0.006186498 0.004092916 ------------------------------------------------------------------- Cartesian Forces: Max 0.035100333 RMS 0.010649854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032279433 RMS 0.006997048 Search for a saddle point. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22956 0.00483 0.01245 0.01531 0.01799 Eigenvalues --- 0.02204 0.02337 0.02655 0.03008 0.03250 Eigenvalues --- 0.03637 0.04042 0.04389 0.04951 0.04962 Eigenvalues --- 0.05384 0.05601 0.06137 0.06664 0.07559 Eigenvalues --- 0.08228 0.08397 0.08936 0.09746 0.10375 Eigenvalues --- 0.10644 0.10828 0.11316 0.12543 0.15832 Eigenvalues --- 0.17235 0.17729 0.19547 0.21809 0.23258 Eigenvalues --- 0.23593 0.27231 0.31348 0.31772 0.31987 Eigenvalues --- 0.33074 0.34285 0.34713 0.35397 0.35940 Eigenvalues --- 0.36817 0.37212 0.38649 0.39087 0.39970 Eigenvalues --- 0.41821 0.42507 0.47548 0.49855 0.53443 Eigenvalues --- 0.63523 0.71982 0.74269 0.86395 1.15299 Eigenvalues --- 1.21038 1.25829 1.86864 Eigenvectors required to have negative eigenvalues: D48 R21 R4 D47 R1 1 -0.27451 -0.27160 0.23884 0.22642 0.22484 R7 D5 D31 D41 R2 1 0.22283 -0.22190 0.20636 0.20548 -0.19035 RFO step: Lambda0=1.335790819D-02 Lambda=-9.82159958D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05321064 RMS(Int)= 0.00307985 Iteration 2 RMS(Cart)= 0.00383590 RMS(Int)= 0.00101497 Iteration 3 RMS(Cart)= 0.00001005 RMS(Int)= 0.00101494 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65263 0.02807 0.00000 -0.01172 -0.01146 2.64117 R2 2.60497 -0.00697 0.00000 0.03755 0.03755 2.64252 R3 2.07894 0.00033 0.00000 -0.00186 -0.00186 2.07708 R4 4.90926 0.01054 0.00000 -0.02999 -0.02920 4.88006 R5 2.60912 -0.01770 0.00000 0.00161 0.00174 2.61086 R6 2.07502 0.00009 0.00000 0.00395 0.00395 2.07897 R7 4.75074 0.00958 0.00000 0.00935 0.00872 4.75946 R8 2.81496 -0.00168 0.00000 -0.00483 -0.00493 2.81003 R9 2.08520 0.00055 0.00000 0.00226 0.00226 2.08746 R10 2.85911 0.01006 0.00000 0.01133 0.01137 2.87048 R11 2.12489 0.01389 0.00000 0.01116 0.01108 2.13596 R12 2.11347 0.00012 0.00000 -0.00081 -0.00081 2.11267 R13 2.81100 -0.00094 0.00000 0.02550 0.02536 2.83635 R14 2.13063 -0.00095 0.00000 -0.00264 -0.00264 2.12799 R15 2.12073 0.00020 0.00000 -0.00230 -0.00230 2.11843 R16 2.08825 0.00136 0.00000 0.00254 0.00254 2.09078 R17 3.84118 0.01919 0.00000 0.06308 0.06300 3.90418 R18 2.83928 -0.00298 0.00000 -0.00460 -0.00438 2.83489 R19 2.64703 0.00101 0.00000 0.00559 0.00545 2.65248 R20 2.30361 0.00188 0.00000 0.00027 0.00027 2.30387 R21 2.65984 -0.03228 0.00000 0.03210 0.03219 2.69203 R22 2.06390 -0.00111 0.00000 0.02792 0.02772 2.09162 R23 2.82111 -0.00969 0.00000 -0.01503 -0.01511 2.80600 R24 2.07052 -0.00755 0.00000 -0.00781 -0.00774 2.06278 R25 2.67256 -0.00132 0.00000 -0.00396 -0.00427 2.66828 R26 2.30097 0.00649 0.00000 0.00560 0.00560 2.30657 A1 2.06464 -0.00015 0.00000 -0.02188 -0.02461 2.04003 A2 2.09963 0.00006 0.00000 0.01333 0.01397 2.11360 A3 2.10099 0.00085 0.00000 -0.00202 -0.00155 2.09945 A4 2.05023 0.01074 0.00000 0.01470 0.01187 2.06211 A5 2.11514 -0.00535 0.00000 -0.00302 -0.00203 2.11312 A6 2.11196 -0.00485 0.00000 -0.01577 -0.01466 2.09730 A7 2.21006 -0.00982 0.00000 -0.01345 -0.01654 2.19352 A8 2.07101 0.00393 0.00000 -0.00259 -0.00111 2.06990 A9 1.98530 0.00625 0.00000 0.01165 0.01293 1.99823 A10 1.96815 0.00392 0.00000 0.00388 0.00152 1.96967 A11 1.81087 -0.00702 0.00000 0.00347 0.00432 1.81519 A12 1.97151 0.00043 0.00000 -0.01299 -0.01215 1.95936 A13 1.89505 0.01185 0.00000 -0.02985 -0.02998 1.86508 A14 1.96726 -0.00792 0.00000 -0.00259 -0.00181 1.96545 A15 1.83739 -0.00068 0.00000 0.04011 0.04016 1.87754 A16 1.93837 0.00879 0.00000 -0.00901 -0.01170 1.92667 A17 1.88971 0.00152 0.00000 0.00698 0.00768 1.89738 A18 1.96153 -0.00669 0.00000 -0.00792 -0.00714 1.95439 A19 1.91227 -0.00342 0.00000 -0.00485 -0.00391 1.90836 A20 1.89040 -0.00153 0.00000 0.01369 0.01442 1.90481 A21 1.87005 0.00103 0.00000 0.00130 0.00095 1.87100 A22 2.13753 -0.00885 0.00000 -0.04168 -0.04462 2.09291 A23 2.04186 0.00720 0.00000 0.01510 0.01487 2.05673 A24 1.98650 0.00510 0.00000 -0.00485 -0.00431 1.98219 A25 2.44550 0.00053 0.00000 -0.08823 -0.08883 2.35666 A26 1.90622 -0.00315 0.00000 0.00393 0.00404 1.91025 A27 2.33895 0.00157 0.00000 0.00277 0.00254 2.34149 A28 2.03795 0.00159 0.00000 -0.00640 -0.00661 2.03134 A29 1.86796 0.00299 0.00000 -0.01707 -0.01689 1.85107 A30 2.03130 0.00752 0.00000 0.07004 0.06766 2.09897 A31 2.22065 -0.00488 0.00000 -0.08959 -0.08897 2.13169 A32 1.85893 0.00732 0.00000 0.01258 0.01201 1.87095 A33 2.23113 -0.00742 0.00000 -0.02621 -0.02931 2.20182 A34 2.15667 0.00134 0.00000 -0.01925 -0.02265 2.13402 A35 1.47669 0.00038 0.00000 0.00146 0.00104 1.47773 A36 1.48946 0.00796 0.00000 -0.01171 -0.01246 1.47700 A37 1.69350 -0.00470 0.00000 0.02628 0.02694 1.72044 A38 1.91274 -0.00229 0.00000 -0.00698 -0.00643 1.90631 A39 2.35781 -0.00051 0.00000 0.00166 0.00078 2.35860 A40 2.01201 0.00288 0.00000 0.00615 0.00619 2.01821 A41 1.87814 -0.00491 0.00000 0.00821 0.00780 1.88594 D1 -0.04548 -0.00056 0.00000 -0.02755 -0.02769 -0.07317 D2 2.98118 0.00443 0.00000 -0.06856 -0.06892 2.91227 D3 -2.98561 -0.00485 0.00000 0.03148 0.03136 -2.95425 D4 0.04106 0.00013 0.00000 -0.00952 -0.00987 0.03119 D5 0.51989 -0.00953 0.00000 0.13803 0.13713 0.65702 D6 3.12849 -0.00051 0.00000 0.07161 0.07070 -3.08399 D7 -2.82333 -0.00532 0.00000 0.08078 0.08048 -2.74285 D8 -0.21474 0.00370 0.00000 0.01436 0.01405 -0.20069 D9 -0.17688 0.00651 0.00000 -0.12369 -0.12383 -0.30071 D10 -3.10942 0.00342 0.00000 -0.09820 -0.09852 3.07525 D11 3.07941 0.00157 0.00000 -0.08365 -0.08384 2.99557 D12 0.14688 -0.00151 0.00000 -0.05816 -0.05853 0.08834 D13 -0.05309 -0.00459 0.00000 0.14471 0.14456 0.09146 D14 1.99397 0.00725 0.00000 0.11315 0.11224 2.10620 D15 -2.30880 0.00265 0.00000 0.15643 0.15640 -2.15241 D16 2.88820 -0.00177 0.00000 0.11899 0.11888 3.00708 D17 -1.34792 0.01007 0.00000 0.08743 0.08656 -1.26136 D18 0.63249 0.00548 0.00000 0.13071 0.13072 0.76321 D19 0.44749 0.00111 0.00000 -0.02540 -0.02561 0.42187 D20 2.54771 0.00321 0.00000 -0.03239 -0.03266 2.51505 D21 -1.67337 0.00148 0.00000 -0.03100 -0.03083 -1.70420 D22 -1.54917 0.00022 0.00000 -0.01349 -0.01358 -1.56275 D23 0.55106 0.00231 0.00000 -0.02049 -0.02063 0.53043 D24 2.61316 0.00058 0.00000 -0.01910 -0.01879 2.59436 D25 2.70538 -0.00184 0.00000 -0.04245 -0.04280 2.66259 D26 -1.47757 0.00026 0.00000 -0.04944 -0.04985 -1.52742 D27 0.58453 -0.00147 0.00000 -0.04806 -0.04802 0.53651 D28 -0.57555 0.00773 0.00000 0.07322 0.07492 -0.50064 D29 1.52184 0.01421 0.00000 0.06527 0.06482 1.58666 D30 -2.65060 0.01068 0.00000 0.06899 0.06871 -2.58189 D31 -0.72007 0.00958 0.00000 -0.10478 -0.10432 -0.82439 D32 2.93927 0.00007 0.00000 -0.04624 -0.04656 2.89272 D33 -2.80688 0.00439 0.00000 -0.10467 -0.10407 -2.91095 D34 0.85247 -0.00513 0.00000 -0.04613 -0.04630 0.80617 D35 1.44190 0.00590 0.00000 -0.11126 -0.11119 1.33071 D36 -1.18193 -0.00362 0.00000 -0.05273 -0.05343 -1.23536 D37 -0.14694 0.00147 0.00000 -0.06143 -0.05999 -0.20693 D38 -2.07064 0.00487 0.00000 -0.05572 -0.05499 -2.12562 D39 2.20649 0.00104 0.00000 -0.05991 -0.05898 2.14750 D40 -0.01197 -0.00101 0.00000 0.00721 0.00752 -0.00446 D41 2.59078 0.00528 0.00000 -0.08041 -0.08230 2.50848 D42 -3.14042 -0.00204 0.00000 -0.02253 -0.02177 3.12100 D43 -0.53767 0.00426 0.00000 -0.11014 -0.11158 -0.64925 D44 0.03142 0.00109 0.00000 -0.01447 -0.01482 0.01660 D45 -3.12076 0.00193 0.00000 0.00954 0.00869 -3.11207 D46 -0.01143 0.00035 0.00000 0.00282 0.00258 -0.00884 D47 2.84773 0.00576 0.00000 -0.12327 -0.12190 2.72583 D48 -2.53752 -0.01236 0.00000 0.03374 0.03037 -2.50715 D49 0.32164 -0.00695 0.00000 -0.09236 -0.09411 0.22753 D50 -1.41897 -0.00858 0.00000 -0.00101 0.00013 -1.41885 D51 0.03132 0.00040 0.00000 -0.01205 -0.01192 0.01940 D52 -3.06931 -0.00231 0.00000 -0.03967 -0.03910 -3.10841 D53 1.98995 -0.01187 0.00000 0.12007 0.12036 2.11031 D54 -2.84294 -0.00289 0.00000 0.10904 0.10832 -2.73463 D55 0.33961 -0.00560 0.00000 0.08142 0.08114 0.42075 D56 1.40252 0.00284 0.00000 0.01469 0.01405 1.41657 D57 -0.03883 -0.00080 0.00000 0.01656 0.01665 -0.02219 D58 3.07078 0.00125 0.00000 0.03808 0.03784 3.10862 Item Value Threshold Converged? Maximum Force 0.032279 0.000450 NO RMS Force 0.006997 0.000300 NO Maximum Displacement 0.345426 0.001800 NO RMS Displacement 0.054154 0.001200 NO Predicted change in Energy= 5.958034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212016 0.683849 -1.280798 2 6 0 -1.187708 -0.712413 -1.338039 3 6 0 0.021699 -1.351751 -1.144597 4 6 0 1.362951 -0.716059 -1.234725 5 6 0 1.290703 0.786321 -1.446816 6 6 0 -0.016091 1.323682 -0.940520 7 1 0 -2.162884 1.234443 -1.252390 8 1 0 -2.119683 -1.295068 -1.385495 9 1 0 0.038754 -2.456077 -1.124836 10 1 0 1.813301 -0.881393 -0.211284 11 1 0 2.136695 1.271710 -0.884007 12 1 0 -0.030873 2.425028 -0.835977 13 1 0 2.023254 -1.224142 -1.980189 14 1 0 1.408575 1.063754 -2.526555 15 6 0 1.172578 1.174568 1.595717 16 6 0 -0.156932 0.784151 1.020859 17 6 0 -0.218048 -0.636953 1.099015 18 6 0 1.058897 -1.098926 1.699715 19 1 0 -1.045997 1.421803 1.188358 20 1 0 -1.126186 -1.242117 1.123457 21 8 0 1.862902 0.021832 2.001723 22 8 0 1.748666 2.236636 1.758426 23 8 0 1.546775 -2.185780 1.965333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397645 0.000000 3 C 2.384170 1.381607 0.000000 4 C 2.931265 2.552753 1.487005 0.000000 5 C 2.510311 2.898371 2.504607 1.518995 0.000000 6 C 1.398361 2.382518 2.683471 2.479688 1.500934 7 H 1.099142 2.179117 3.387096 4.029427 3.487962 8 H 2.179663 1.100144 2.155635 3.533655 3.995832 9 H 3.383471 2.142435 1.104634 2.189346 3.490586 10 H 3.570207 3.210013 2.074162 1.130302 2.140307 11 H 3.422994 3.898018 3.379891 2.161691 1.126081 12 H 2.150505 3.381401 3.789732 3.459504 2.192042 13 H 3.820543 3.314288 2.172723 1.117974 2.205239 14 H 2.926386 3.362741 3.109324 2.199691 1.121026 15 C 3.768478 4.211718 3.900785 3.409121 3.069477 16 C 2.533947 2.977684 3.046832 3.106176 2.860956 17 C 2.897585 2.623961 2.366898 2.819957 3.283792 18 C 4.149553 3.797970 3.038060 2.974890 3.675397 19 H 2.582415 3.310232 3.778260 4.030485 3.578847 20 H 3.081745 2.518598 2.544352 3.468942 4.069670 21 O 4.546243 4.582504 3.895650 3.356938 3.578306 22 O 4.518149 5.187223 4.928131 4.222101 3.547777 23 O 5.136444 4.534366 3.562741 3.526222 4.532297 6 7 8 9 10 6 C 0.000000 7 H 2.171163 0.000000 8 H 3.388356 2.533379 0.000000 9 H 3.784647 4.299235 2.464698 0.000000 10 H 2.956486 4.622847 4.125319 2.542287 0.000000 11 H 2.154155 4.315493 4.995658 4.284361 2.278814 12 H 1.106396 2.477169 4.301652 4.890140 3.837139 13 H 3.425091 4.908980 4.186003 2.487476 1.813997 14 H 2.147730 3.795781 4.394845 4.028701 3.050881 15 C 2.804935 4.386412 5.081900 4.676381 2.811183 16 C 2.039102 3.065008 3.737122 3.891192 2.859026 17 C 2.836297 3.579612 3.197205 2.884557 2.429611 18 C 3.741052 4.953728 4.434001 3.295548 2.066001 19 H 2.366950 2.690686 3.893443 4.643867 3.929287 20 H 3.475002 3.585073 2.699015 2.808131 3.248421 21 O 3.725885 5.316638 5.391517 4.386675 2.390748 22 O 3.351441 5.036828 6.109116 5.767023 3.688636 23 O 4.816934 5.984417 5.046219 3.449106 2.551494 11 12 13 14 15 11 H 0.000000 12 H 2.455769 0.000000 13 H 2.728326 4.341095 0.000000 14 H 1.808692 2.604444 2.431216 0.000000 15 C 2.662327 2.987487 4.389141 4.130508 0.000000 16 C 3.021085 2.481171 4.218144 3.887562 1.500161 17 C 3.622180 3.626976 3.853534 4.322391 2.337126 18 C 3.668403 4.476113 3.806226 4.760338 2.278709 19 H 3.800889 2.476867 5.144027 4.466956 2.269173 20 H 4.582099 4.299657 4.421755 5.006460 3.368637 21 O 3.156675 4.173042 4.175379 4.668759 1.403634 22 O 2.839736 3.151694 5.101924 4.455600 1.219156 23 O 4.518958 5.621020 4.088878 5.545776 3.401261 16 17 18 19 20 16 C 0.000000 17 C 1.424563 0.000000 18 C 2.342022 1.484873 0.000000 19 H 1.106839 2.220801 3.323574 0.000000 20 H 2.248498 1.091575 2.264324 2.665917 0.000000 21 O 2.371276 2.362039 1.411995 3.329140 3.362077 22 O 2.506995 3.544051 3.406641 2.966324 4.557377 23 O 3.551780 2.502793 1.220586 4.510079 2.957021 21 22 23 21 O 0.000000 22 O 2.231054 0.000000 23 O 2.230429 4.431855 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246663 -0.635307 -0.798590 2 6 0 -2.297102 0.755257 -0.667442 3 6 0 -1.524300 1.345883 0.313770 4 6 0 -0.917110 0.647018 1.477425 5 6 0 -1.122192 -0.857464 1.434765 6 6 0 -1.341797 -1.315471 0.022389 7 1 0 -2.698139 -1.140710 -1.663952 8 1 0 -2.815297 1.377409 -1.412235 9 1 0 -1.509206 2.448255 0.382800 10 1 0 0.191864 0.830234 1.358296 11 1 0 -0.203999 -1.359174 1.851019 12 1 0 -1.248569 -2.410283 -0.107257 13 1 0 -1.230686 1.096120 2.452025 14 1 0 -1.991058 -1.180500 2.065178 15 6 0 1.445660 -1.124887 -0.225449 16 6 0 0.273270 -0.696491 -1.057592 17 6 0 0.296127 0.727858 -1.066917 18 6 0 1.456034 1.153727 -0.243449 19 1 0 -0.026138 -1.286357 -1.945007 20 1 0 -0.148214 1.374111 -1.826163 21 8 0 2.134145 0.009822 0.231290 22 8 0 1.887724 -2.205114 0.126729 23 8 0 1.921616 2.226562 0.105960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181386 0.8615403 0.6681930 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6187697425 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.365182055660E-01 A.U. after 15 cycles Convg = 0.7441D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491562 0.002049752 0.006418322 2 6 0.004766272 -0.003800368 -0.006002340 3 6 -0.002492097 -0.008687742 -0.000849565 4 6 -0.005814512 0.004159100 0.006289739 5 6 -0.003529884 -0.003220514 0.010270572 6 6 0.001045698 0.014693370 -0.015298067 7 1 -0.000345512 -0.000273337 -0.002992433 8 1 -0.000123346 0.000936120 -0.002725912 9 1 0.000199312 0.000202022 0.004712258 10 1 0.012605737 -0.002616717 -0.010081550 11 1 -0.000496922 0.000414097 -0.001586878 12 1 0.000753566 0.000142627 0.003242138 13 1 -0.002615269 0.001322126 -0.002684830 14 1 -0.001547812 -0.001226044 -0.000374981 15 6 -0.003699003 -0.000208511 -0.005260324 16 6 -0.004393544 -0.016421159 0.011095078 17 6 0.002687139 0.012647539 0.003791454 18 6 -0.008912804 -0.001186341 0.001194364 19 1 0.007555239 -0.000922774 -0.001654510 20 1 0.003339366 0.000019675 -0.000143416 21 8 0.000044635 0.001207546 0.000059908 22 8 0.000479789 0.002005457 0.001063826 23 8 0.000002389 -0.001235923 0.001517147 ------------------------------------------------------------------- Cartesian Forces: Max 0.016421159 RMS 0.005400027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015444200 RMS 0.003410207 Search for a saddle point. Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20923 -0.00765 0.01223 0.01536 0.01824 Eigenvalues --- 0.02204 0.02330 0.02660 0.03025 0.03352 Eigenvalues --- 0.03694 0.04041 0.04382 0.04947 0.04954 Eigenvalues --- 0.05387 0.05601 0.06247 0.06674 0.07666 Eigenvalues --- 0.08338 0.08451 0.08961 0.09705 0.10359 Eigenvalues --- 0.10628 0.10798 0.11148 0.12736 0.15836 Eigenvalues --- 0.17257 0.17659 0.19029 0.21751 0.23320 Eigenvalues --- 0.23660 0.27215 0.31353 0.31745 0.31954 Eigenvalues --- 0.33069 0.34236 0.34695 0.35404 0.35977 Eigenvalues --- 0.36784 0.37195 0.38631 0.39031 0.39910 Eigenvalues --- 0.41814 0.42524 0.47414 0.49544 0.53457 Eigenvalues --- 0.63459 0.71795 0.73505 0.86350 1.15265 Eigenvalues --- 1.21053 1.25825 1.86709 Eigenvectors required to have negative eigenvalues: D48 R21 R4 R7 R1 1 -0.27528 -0.26911 0.24367 0.23695 0.22456 D41 D47 D5 R2 D31 1 0.21306 0.21063 -0.19936 -0.19115 0.19010 RFO step: Lambda0=2.094934214D-03 Lambda=-1.48006499D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.08862177 RMS(Int)= 0.01318094 Iteration 2 RMS(Cart)= 0.01803125 RMS(Int)= 0.00260964 Iteration 3 RMS(Cart)= 0.00039737 RMS(Int)= 0.00260010 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00260010 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00260010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64117 0.00897 0.00000 -0.02264 -0.02175 2.61941 R2 2.64252 -0.00039 0.00000 0.03077 0.03175 2.67427 R3 2.07708 0.00008 0.00000 0.00085 0.00085 2.07792 R4 4.88006 0.00182 0.00000 0.03969 0.04413 4.92419 R5 2.61086 0.00107 0.00000 0.02402 0.02334 2.63420 R6 2.07897 -0.00027 0.00000 0.00043 0.00043 2.07940 R7 4.75946 0.00380 0.00000 0.06607 0.06251 4.82197 R8 2.81003 0.00154 0.00000 0.01144 0.00925 2.81928 R9 2.08746 -0.00011 0.00000 -0.00481 -0.00481 2.08265 R10 2.87048 0.00419 0.00000 0.00458 0.00470 2.87519 R11 2.13596 0.00122 0.00000 -0.00603 -0.00664 2.12932 R12 2.11267 -0.00036 0.00000 0.00053 0.00053 2.11320 R13 2.83635 -0.00384 0.00000 0.00089 0.00247 2.83882 R14 2.12799 -0.00099 0.00000 -0.00423 -0.00423 2.12375 R15 2.11843 -0.00011 0.00000 0.00414 0.00414 2.12257 R16 2.09078 0.00044 0.00000 -0.00378 -0.00378 2.08700 R17 3.90418 0.00728 0.00000 0.13285 0.13245 4.03663 R18 2.83489 -0.00460 0.00000 -0.01019 -0.00886 2.82603 R19 2.65248 -0.00114 0.00000 0.00044 0.00168 2.65416 R20 2.30387 0.00212 0.00000 0.00349 0.00349 2.30736 R21 2.69203 -0.01544 0.00000 0.01532 0.01398 2.70601 R22 2.09162 -0.00732 0.00000 -0.03202 -0.03330 2.05832 R23 2.80600 -0.00610 0.00000 -0.00619 -0.00782 2.79819 R24 2.06278 -0.00324 0.00000 -0.00989 -0.00914 2.05364 R25 2.66828 0.00088 0.00000 0.00318 0.00264 2.67093 R26 2.30657 0.00143 0.00000 0.00032 0.00032 2.30690 A1 2.04003 0.00236 0.00000 0.00912 0.00599 2.04601 A2 2.11360 -0.00139 0.00000 0.00191 0.00335 2.11695 A3 2.09945 -0.00015 0.00000 -0.00531 -0.00357 2.09588 A4 2.06211 0.00572 0.00000 0.00411 -0.00473 2.05737 A5 2.11312 -0.00371 0.00000 -0.01011 -0.00656 2.10656 A6 2.09730 -0.00152 0.00000 -0.00272 0.00036 2.09766 A7 2.19352 -0.00787 0.00000 -0.06158 -0.07105 2.12247 A8 2.06990 0.00354 0.00000 0.04176 0.04506 2.11496 A9 1.99823 0.00397 0.00000 0.00363 0.00663 2.00486 A10 1.96967 0.00003 0.00000 0.00451 -0.00218 1.96749 A11 1.81519 0.00024 0.00000 0.01775 0.02103 1.83622 A12 1.95936 -0.00008 0.00000 -0.01725 -0.01466 1.94471 A13 1.86508 0.00596 0.00000 -0.00866 -0.01116 1.85392 A14 1.96545 -0.00270 0.00000 -0.01833 -0.01648 1.94897 A15 1.87754 -0.00300 0.00000 0.02721 0.02825 1.90580 A16 1.92667 0.00976 0.00000 0.01669 0.01261 1.93929 A17 1.89738 -0.00078 0.00000 0.01693 0.01731 1.91469 A18 1.95439 -0.00447 0.00000 -0.03049 -0.02916 1.92523 A19 1.90836 -0.00192 0.00000 0.01297 0.01431 1.92267 A20 1.90481 -0.00429 0.00000 -0.02207 -0.02160 1.88321 A21 1.87100 0.00147 0.00000 0.00677 0.00654 1.87754 A22 2.09291 -0.00802 0.00000 -0.08132 -0.08530 2.00761 A23 2.05673 0.00454 0.00000 0.03839 0.03945 2.09618 A24 1.98219 0.00432 0.00000 0.02443 0.02635 2.00855 A25 2.35666 -0.00430 0.00000 -0.16844 -0.17078 2.18588 A26 1.91025 -0.00223 0.00000 0.00277 0.00339 1.91365 A27 2.34149 0.00093 0.00000 0.00094 0.00061 2.34210 A28 2.03134 0.00131 0.00000 -0.00384 -0.00421 2.02713 A29 1.85107 0.00425 0.00000 -0.00275 -0.00393 1.84714 A30 2.09897 -0.00299 0.00000 -0.03739 -0.03552 2.06344 A31 2.13169 0.00096 0.00000 -0.00072 -0.00278 2.12891 A32 1.87095 0.00082 0.00000 0.00075 0.00152 1.87247 A33 2.20182 -0.00059 0.00000 -0.04175 -0.04485 2.15696 A34 2.13402 0.00013 0.00000 -0.01729 -0.02536 2.10865 A35 1.47773 -0.00123 0.00000 0.00708 0.00551 1.48323 A36 1.47700 0.00102 0.00000 -0.04548 -0.04838 1.42863 A37 1.72044 0.00035 0.00000 0.05182 0.05561 1.77606 A38 1.90631 0.00008 0.00000 -0.00185 -0.00064 1.90567 A39 2.35860 -0.00053 0.00000 -0.00493 -0.00838 2.35022 A40 2.01821 0.00044 0.00000 0.00713 0.00893 2.02714 A41 1.88594 -0.00292 0.00000 0.00121 -0.00051 1.88543 D1 -0.07317 -0.00058 0.00000 0.05042 0.05375 -0.01942 D2 2.91227 0.00285 0.00000 -0.01316 -0.01148 2.90079 D3 -2.95425 -0.00409 0.00000 0.02695 0.02839 -2.92586 D4 0.03119 -0.00065 0.00000 -0.03663 -0.03685 -0.00566 D5 0.65702 -0.00449 0.00000 0.09627 0.09537 0.75239 D6 -3.08399 -0.00144 0.00000 0.07226 0.07061 -3.01339 D7 -2.74285 -0.00121 0.00000 0.12065 0.12148 -2.62137 D8 -0.20069 0.00183 0.00000 0.09664 0.09672 -0.10397 D9 -0.30071 0.00106 0.00000 -0.24518 -0.24559 -0.54630 D10 3.07525 0.00234 0.00000 -0.15989 -0.16105 2.91420 D11 2.99557 -0.00213 0.00000 -0.18149 -0.18006 2.81551 D12 0.08834 -0.00085 0.00000 -0.09621 -0.09552 -0.00718 D13 0.09146 0.00081 0.00000 0.24655 0.24436 0.33583 D14 2.10620 0.00803 0.00000 0.24882 0.24241 2.34862 D15 -2.15241 0.00459 0.00000 0.28298 0.28093 -1.87148 D16 3.00708 -0.00040 0.00000 0.16928 0.17019 -3.10591 D17 -1.26136 0.00682 0.00000 0.17156 0.16824 -1.09312 D18 0.76321 0.00338 0.00000 0.20572 0.20676 0.96997 D19 0.42187 0.00008 0.00000 -0.06016 -0.06156 0.36032 D20 2.51505 0.00314 0.00000 -0.02360 -0.02449 2.49056 D21 -1.70420 0.00176 0.00000 -0.02273 -0.02320 -1.72740 D22 -1.56275 -0.00377 0.00000 -0.07868 -0.07906 -1.64181 D23 0.53043 -0.00071 0.00000 -0.04212 -0.04199 0.48844 D24 2.59436 -0.00209 0.00000 -0.04125 -0.04070 2.55366 D25 2.66259 -0.00235 0.00000 -0.09610 -0.09725 2.56534 D26 -1.52742 0.00071 0.00000 -0.05954 -0.06018 -1.58760 D27 0.53651 -0.00067 0.00000 -0.05868 -0.05889 0.47762 D28 -0.50064 0.00311 0.00000 0.12750 0.13291 -0.36773 D29 1.58666 0.00600 0.00000 0.13738 0.13549 1.72215 D30 -2.58189 0.00447 0.00000 0.12575 0.12503 -2.45685 D31 -0.82439 0.00394 0.00000 -0.08124 -0.08163 -0.90602 D32 2.89272 0.00072 0.00000 -0.06468 -0.06487 2.82785 D33 -2.91095 0.00011 0.00000 -0.12045 -0.12068 -3.03163 D34 0.80617 -0.00311 0.00000 -0.10389 -0.10392 0.70225 D35 1.33071 0.00188 0.00000 -0.12337 -0.12414 1.20657 D36 -1.23536 -0.00134 0.00000 -0.10681 -0.10738 -1.34274 D37 -0.20693 0.00159 0.00000 -0.06867 -0.06156 -0.26849 D38 -2.12562 0.00148 0.00000 -0.07192 -0.06680 -2.19243 D39 2.14750 0.00092 0.00000 -0.07185 -0.06640 2.08110 D40 -0.00446 -0.00115 0.00000 -0.02263 -0.02112 -0.02557 D41 2.50848 0.00255 0.00000 -0.07601 -0.07337 2.43511 D42 3.12100 -0.00090 0.00000 -0.03333 -0.03357 3.08742 D43 -0.64925 0.00280 0.00000 -0.08670 -0.08583 -0.73508 D44 0.01660 0.00066 0.00000 0.01201 0.01140 0.02800 D45 -3.11207 0.00045 0.00000 0.02053 0.02132 -3.09076 D46 -0.00884 0.00110 0.00000 0.02346 0.02178 0.01294 D47 2.72583 0.00210 0.00000 -0.12594 -0.12487 2.60097 D48 -2.50715 -0.00096 0.00000 0.09450 0.09117 -2.41597 D49 0.22753 0.00004 0.00000 -0.05489 -0.05548 0.17205 D50 -1.41885 -0.00135 0.00000 0.02844 0.03370 -1.38515 D51 0.01940 -0.00073 0.00000 -0.01730 -0.01591 0.00349 D52 -3.10841 -0.00061 0.00000 -0.05199 -0.04981 3.12497 D53 2.11031 -0.00210 0.00000 0.17795 0.18128 2.29159 D54 -2.73463 -0.00147 0.00000 0.13221 0.13167 -2.60296 D55 0.42075 -0.00135 0.00000 0.09752 0.09777 0.51852 D56 1.41657 -0.00092 0.00000 -0.00582 -0.00926 1.40730 D57 -0.02219 0.00004 0.00000 0.00291 0.00254 -0.01965 D58 3.10862 -0.00007 0.00000 0.02996 0.02926 3.13788 Item Value Threshold Converged? Maximum Force 0.015444 0.000450 NO RMS Force 0.003410 0.000300 NO Maximum Displacement 0.718197 0.001800 NO RMS Displacement 0.100633 0.001200 NO Predicted change in Energy=-1.180145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179306 0.713709 -1.331151 2 6 0 -1.154292 -0.672166 -1.340839 3 6 0 0.028504 -1.305402 -0.962521 4 6 0 1.362129 -0.685454 -1.213266 5 6 0 1.276656 0.813561 -1.459354 6 6 0 -0.002885 1.379615 -0.912470 7 1 0 -2.124384 1.268523 -1.421182 8 1 0 -2.085971 -1.250170 -1.434118 9 1 0 0.053032 -2.385490 -0.744782 10 1 0 1.933672 -0.814350 -0.250779 11 1 0 2.159247 1.325773 -0.988513 12 1 0 -0.007165 2.474781 -0.770052 13 1 0 1.907347 -1.208755 -2.037516 14 1 0 1.306873 1.030083 -2.561088 15 6 0 1.139298 1.121588 1.578161 16 6 0 -0.168982 0.720905 0.974592 17 6 0 -0.201519 -0.709731 1.026822 18 6 0 1.057084 -1.155336 1.667086 19 1 0 -1.046389 1.326386 1.198075 20 1 0 -1.116033 -1.286676 1.135444 21 8 0 1.834682 -0.023210 2.000729 22 8 0 1.707996 2.188995 1.745709 23 8 0 1.529737 -2.240079 1.967386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386134 0.000000 3 C 2.381491 1.393958 0.000000 4 C 2.903522 2.519687 1.491899 0.000000 5 C 2.461332 2.851480 2.508929 1.521483 0.000000 6 C 1.415164 2.391452 2.685666 2.493642 1.502240 7 H 1.099590 2.171131 3.386796 4.002128 3.431548 8 H 2.165516 1.100370 2.167132 3.501010 3.945488 9 H 3.386373 2.179081 1.102091 2.196209 3.498828 10 H 3.632189 3.277799 2.092217 1.126790 2.131295 11 H 3.411445 3.885284 3.385826 2.175073 1.123841 12 H 2.188635 3.397789 3.785247 3.472533 2.209747 13 H 3.704355 3.185423 2.166796 1.118256 2.195861 14 H 2.791760 3.231717 3.105500 2.182371 1.123215 15 C 3.742510 4.122944 3.684997 3.332734 3.056181 16 C 2.517391 2.876231 2.810218 3.018090 2.832410 17 C 2.922718 2.552451 2.089311 2.731954 3.269019 18 C 4.181410 3.764472 2.827601 2.934326 3.701269 19 H 2.605767 3.232945 3.570697 3.957653 3.566715 20 H 3.176418 2.551679 2.389932 3.466871 4.107181 21 O 4.552866 4.530031 3.699614 3.315363 3.603297 22 O 4.469905 5.089766 4.729272 4.139760 3.514300 23 O 5.190773 4.539462 3.422233 3.544220 4.596881 6 7 8 9 10 6 C 0.000000 7 H 2.184465 0.000000 8 H 3.395162 2.519019 0.000000 9 H 3.769253 4.307026 2.517831 0.000000 10 H 3.000262 4.709142 4.212808 2.499865 0.000000 11 H 2.164139 4.305808 4.985571 4.274227 2.274920 12 H 1.104395 2.522230 4.317137 4.860710 3.854202 13 H 3.407987 4.771963 4.038861 2.548402 1.829939 14 H 2.134381 3.623502 4.240401 4.066599 3.021975 15 C 2.752163 4.435005 5.010131 4.344610 2.779192 16 C 2.005615 3.140576 3.655389 3.557419 2.877446 17 C 2.857565 3.688309 3.146340 2.451845 2.490431 18 C 3.768769 5.053141 4.416475 2.887647 2.136091 19 H 2.355023 2.833007 3.827245 4.331448 3.944957 20 H 3.541491 3.752619 2.746773 2.471712 3.383106 21 O 3.719046 5.390014 5.354915 4.036394 2.388512 22 O 3.263147 5.056046 6.027714 5.465105 3.613444 23 O 4.872852 6.094693 5.061965 3.091546 2.667606 11 12 13 14 15 11 H 0.000000 12 H 2.461968 0.000000 13 H 2.754576 4.340536 0.000000 14 H 1.812999 2.649841 2.376361 0.000000 15 C 2.769441 2.942722 4.369613 4.143650 0.000000 16 C 3.104883 2.479123 4.136125 3.843797 1.495473 17 C 3.711882 3.661645 3.753199 4.263249 2.335701 18 C 3.797745 4.500002 3.801299 4.766120 2.280143 19 H 3.880370 2.504461 5.061674 4.444878 2.227922 20 H 4.697185 4.359938 4.383444 4.990210 3.329002 21 O 3.295553 4.160479 4.209301 4.711494 1.404523 22 O 2.902543 3.058187 5.088933 4.477999 1.221002 23 O 4.674283 5.664410 4.152765 5.590233 3.406574 16 17 18 19 20 16 C 0.000000 17 C 1.431959 0.000000 18 C 2.345862 1.480737 0.000000 19 H 1.089217 2.211087 3.286870 0.000000 20 H 2.225570 1.086738 2.241056 2.614740 0.000000 21 O 2.370935 2.359220 1.413395 3.281193 3.324422 22 O 2.504587 3.544808 3.407993 2.937794 4.519718 23 O 3.555097 2.494769 1.220757 4.466311 2.932781 21 22 23 21 O 0.000000 22 O 2.230457 0.000000 23 O 2.237992 4.438199 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327201 0.422185 -0.759084 2 6 0 2.191680 -0.950385 -0.621045 3 6 0 1.217781 -1.424230 0.256515 4 6 0 0.830568 -0.663087 1.479826 5 6 0 1.227519 0.804020 1.409569 6 6 0 1.444875 1.238312 -0.012005 7 1 0 2.926877 0.858085 -1.571166 8 1 0 2.680051 -1.637060 -1.328708 9 1 0 0.915294 -2.483995 0.254897 10 1 0 -0.295902 -0.683934 1.496714 11 1 0 0.431545 1.435349 1.890057 12 1 0 1.428011 2.330382 -0.175678 13 1 0 1.221269 -1.152624 2.406218 14 1 0 2.183571 0.976612 1.973297 15 6 0 -1.295662 1.219790 -0.264031 16 6 0 -0.163178 0.643672 -1.052706 17 6 0 -0.327782 -0.777488 -0.991755 18 6 0 -1.547526 -1.045382 -0.196117 19 1 0 0.137211 1.150813 -1.968658 20 1 0 -0.022026 -1.452707 -1.786483 21 8 0 -2.114186 0.183024 0.213274 22 8 0 -1.621411 2.352572 0.054621 23 8 0 -2.144247 -2.053768 0.146418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357085 0.8848911 0.6774746 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9993142691 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.486973287327E-01 A.U. after 20 cycles Convg = 0.2716D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017696352 -0.017143782 -0.001978508 2 6 -0.023668321 0.023675830 -0.011322245 3 6 0.019675382 -0.009215850 0.033326783 4 6 -0.001076696 0.005790875 0.004212071 5 6 -0.000720992 0.000421518 0.002835041 6 6 0.010639643 -0.004618637 0.020785075 7 1 0.000467618 -0.000399305 -0.003423669 8 1 0.000583454 -0.000147417 -0.004404853 9 1 -0.001252387 -0.002950916 -0.005209146 10 1 0.011754746 -0.004196962 -0.008591780 11 1 -0.000848950 -0.000512514 -0.000477306 12 1 -0.000775762 -0.000940236 0.001396523 13 1 -0.001133592 0.000794460 -0.000724778 14 1 0.000465324 0.000025921 0.000111361 15 6 -0.000331590 0.002785505 -0.000371448 16 6 0.012674523 0.024408151 -0.019491817 17 6 0.001580543 -0.015705851 -0.026447193 18 6 -0.002172652 -0.000062788 0.010145151 19 1 -0.005013989 0.003949367 0.003829951 20 1 -0.004248735 -0.003006494 0.006521210 21 8 0.000299632 -0.003219214 -0.001170534 22 8 -0.000331401 -0.000339488 0.000914005 23 8 0.001130554 0.000607826 -0.000463894 ------------------------------------------------------------------- Cartesian Forces: Max 0.033326783 RMS 0.009866461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029725725 RMS 0.008121597 Search for a saddle point. Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23395 -0.00062 0.01268 0.01566 0.02082 Eigenvalues --- 0.02224 0.02475 0.02669 0.03076 0.03382 Eigenvalues --- 0.03862 0.04077 0.04430 0.04933 0.04984 Eigenvalues --- 0.05382 0.05600 0.06348 0.06691 0.07777 Eigenvalues --- 0.08390 0.08649 0.08981 0.09692 0.10373 Eigenvalues --- 0.10629 0.10791 0.11140 0.12812 0.15830 Eigenvalues --- 0.17231 0.17443 0.18419 0.21705 0.23306 Eigenvalues --- 0.23578 0.27168 0.31351 0.31718 0.31867 Eigenvalues --- 0.33052 0.34256 0.34674 0.35400 0.36041 Eigenvalues --- 0.36728 0.37199 0.38611 0.39145 0.39807 Eigenvalues --- 0.41801 0.42503 0.47074 0.48974 0.53446 Eigenvalues --- 0.63343 0.71361 0.72468 0.86282 1.14918 Eigenvalues --- 1.20991 1.25813 1.86138 Eigenvectors required to have negative eigenvalues: D48 R21 D47 R1 R4 1 -0.27975 -0.27031 0.23180 0.22733 0.21953 D41 D5 R7 D31 R2 1 0.21452 -0.20858 0.20616 0.19724 -0.19450 RFO step: Lambda0=1.145050093D-02 Lambda=-1.65995745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.06610221 RMS(Int)= 0.00376429 Iteration 2 RMS(Cart)= 0.00727491 RMS(Int)= 0.00141981 Iteration 3 RMS(Cart)= 0.00002857 RMS(Int)= 0.00141962 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00141962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61941 -0.01962 0.00000 0.01035 0.01084 2.63025 R2 2.67427 0.01966 0.00000 -0.01207 -0.01037 2.66390 R3 2.07792 -0.00032 0.00000 -0.00296 -0.00296 2.07497 R4 4.92419 -0.00768 0.00000 0.00098 0.00038 4.92457 R5 2.63420 0.02835 0.00000 0.00994 0.00868 2.64288 R6 2.07940 -0.00004 0.00000 0.00240 0.00240 2.08180 R7 4.82197 -0.01035 0.00000 0.12073 0.12151 4.94348 R8 2.81928 0.00735 0.00000 0.00725 0.00599 2.82527 R9 2.08265 0.00183 0.00000 0.00000 0.00000 2.08265 R10 2.87519 -0.00608 0.00000 -0.00439 -0.00490 2.87029 R11 2.12932 -0.00752 0.00000 -0.00007 -0.00025 2.12907 R12 2.11320 -0.00039 0.00000 0.00315 0.00315 2.11635 R13 2.83882 0.00707 0.00000 -0.00532 -0.00453 2.83430 R14 2.12375 -0.00110 0.00000 -0.00767 -0.00767 2.11608 R15 2.12257 -0.00009 0.00000 0.00618 0.00618 2.12875 R16 2.08700 -0.00075 0.00000 -0.00919 -0.00919 2.07781 R17 4.03663 -0.01121 0.00000 0.10256 0.10234 4.13897 R18 2.82603 -0.00189 0.00000 -0.03360 -0.03332 2.79272 R19 2.65416 0.00202 0.00000 0.02919 0.02863 2.68280 R20 2.30736 -0.00033 0.00000 -0.00131 -0.00131 2.30605 R21 2.70601 0.02973 0.00000 -0.04007 -0.03927 2.66674 R22 2.05832 0.00924 0.00000 0.03149 0.03162 2.08994 R23 2.79819 0.00712 0.00000 0.02871 0.02905 2.82724 R24 2.05364 0.00802 0.00000 0.00626 0.00607 2.05970 R25 2.67093 0.00071 0.00000 -0.01789 -0.01848 2.65245 R26 2.30690 -0.00022 0.00000 -0.00086 -0.00086 2.30604 A1 2.04601 -0.00151 0.00000 0.00309 0.00274 2.04875 A2 2.11695 -0.00081 0.00000 -0.01348 -0.01440 2.10255 A3 2.09588 0.00219 0.00000 0.02321 0.02286 2.11874 A4 2.05737 -0.00330 0.00000 0.02925 0.02678 2.08415 A5 2.10656 0.00040 0.00000 -0.02204 -0.02109 2.08546 A6 2.09766 0.00225 0.00000 0.00108 0.00165 2.09931 A7 2.12247 -0.00276 0.00000 -0.09367 -0.09593 2.02654 A8 2.11496 -0.00049 0.00000 0.04050 0.04007 2.15503 A9 2.00486 0.00051 0.00000 0.03143 0.03122 2.03608 A10 1.96749 -0.00168 0.00000 0.02426 0.02190 1.98939 A11 1.83622 0.01461 0.00000 -0.02627 -0.02834 1.80789 A12 1.94471 -0.00866 0.00000 -0.02750 -0.02565 1.91906 A13 1.85392 -0.01326 0.00000 0.04741 0.04983 1.90375 A14 1.94897 0.01101 0.00000 -0.03213 -0.03254 1.91643 A15 1.90580 -0.00216 0.00000 0.01917 0.01867 1.92446 A16 1.93929 -0.00167 0.00000 0.02458 0.02381 1.96310 A17 1.91469 -0.00420 0.00000 0.01125 0.01047 1.92516 A18 1.92523 0.00506 0.00000 -0.02626 -0.02578 1.89946 A19 1.92267 0.00455 0.00000 0.01762 0.01828 1.94095 A20 1.88321 -0.00330 0.00000 -0.02564 -0.02648 1.85674 A21 1.87754 -0.00029 0.00000 -0.00308 -0.00293 1.87461 A22 2.00761 -0.00214 0.00000 -0.04347 -0.04630 1.96130 A23 2.09618 -0.00238 0.00000 0.05947 0.05928 2.15547 A24 2.00855 -0.00020 0.00000 0.03611 0.03522 2.04377 A25 2.18588 -0.01018 0.00000 -0.06739 -0.06862 2.11726 A26 1.91365 0.00029 0.00000 -0.00830 -0.00752 1.90612 A27 2.34210 0.00017 0.00000 0.02257 0.02218 2.36428 A28 2.02713 -0.00043 0.00000 -0.01437 -0.01482 2.01231 A29 1.84714 -0.00264 0.00000 0.01398 0.01252 1.85966 A30 2.06344 -0.00504 0.00000 0.11565 0.11444 2.17788 A31 2.12891 0.00278 0.00000 -0.03218 -0.03942 2.08948 A32 1.87247 -0.00312 0.00000 0.00723 0.00732 1.87978 A33 2.15696 0.00871 0.00000 0.03278 0.03177 2.18873 A34 2.10865 -0.00924 0.00000 -0.06334 -0.06386 2.04479 A35 1.48323 -0.00672 0.00000 0.00620 0.00624 1.48947 A36 1.42863 -0.00860 0.00000 -0.01147 -0.01056 1.41806 A37 1.77606 0.00928 0.00000 0.00773 0.00739 1.78345 A38 1.90567 -0.00315 0.00000 -0.01836 -0.01858 1.88709 A39 2.35022 0.00619 0.00000 -0.00338 -0.00299 2.34723 A40 2.02714 -0.00297 0.00000 0.02159 0.02137 2.04851 A41 1.88543 0.00865 0.00000 0.00494 0.00477 1.89020 D1 -0.01942 0.00235 0.00000 0.04598 0.04769 0.02828 D2 2.90079 -0.00070 0.00000 0.08816 0.08896 2.98974 D3 -2.92586 0.00266 0.00000 -0.01824 -0.01640 -2.94226 D4 -0.00566 -0.00039 0.00000 0.02395 0.02486 0.01920 D5 0.75239 0.00871 0.00000 0.00804 0.00850 0.76089 D6 -3.01339 0.00101 0.00000 0.10349 0.10348 -2.90991 D7 -2.62137 0.00799 0.00000 0.06629 0.06793 -2.55344 D8 -0.10397 0.00029 0.00000 0.16174 0.16291 0.05894 D9 -0.54630 -0.01287 0.00000 -0.12275 -0.12152 -0.66782 D10 2.91420 -0.00254 0.00000 -0.04592 -0.04583 2.86837 D11 2.81551 -0.00960 0.00000 -0.16163 -0.16015 2.65536 D12 -0.00718 0.00073 0.00000 -0.08480 -0.08447 -0.09164 D13 0.33583 0.01045 0.00000 0.13615 0.13386 0.46969 D14 2.34862 0.00244 0.00000 0.18928 0.18742 2.53604 D15 -1.87148 0.00400 0.00000 0.18235 0.18079 -1.69069 D16 -3.10591 0.00061 0.00000 0.06721 0.06701 -3.03890 D17 -1.09312 -0.00740 0.00000 0.12034 0.12058 -0.97254 D18 0.96997 -0.00584 0.00000 0.11341 0.11394 1.08391 D19 0.36032 -0.00005 0.00000 -0.07667 -0.07892 0.28140 D20 2.49056 0.00172 0.00000 -0.03047 -0.03123 2.45933 D21 -1.72740 0.00185 0.00000 -0.04327 -0.04406 -1.77146 D22 -1.64181 -0.00882 0.00000 -0.08581 -0.08751 -1.72932 D23 0.48844 -0.00705 0.00000 -0.03961 -0.03982 0.44862 D24 2.55366 -0.00692 0.00000 -0.05241 -0.05265 2.50101 D25 2.56534 -0.00414 0.00000 -0.12041 -0.12214 2.44320 D26 -1.58760 -0.00237 0.00000 -0.07421 -0.07445 -1.66205 D27 0.47762 -0.00223 0.00000 -0.08701 -0.08728 0.39034 D28 -0.36773 -0.02509 0.00000 -0.08958 -0.08848 -0.45621 D29 1.72215 -0.02621 0.00000 -0.05193 -0.05362 1.66853 D30 -2.45685 -0.02192 0.00000 -0.05244 -0.05205 -2.50890 D31 -0.90602 -0.01097 0.00000 0.01330 0.01283 -0.89320 D32 2.82785 -0.00291 0.00000 -0.08770 -0.08686 2.74099 D33 -3.03163 -0.00764 0.00000 -0.02945 -0.03081 -3.06243 D34 0.70225 0.00042 0.00000 -0.13045 -0.13050 0.57175 D35 1.20657 -0.00788 0.00000 -0.02064 -0.02177 1.18480 D36 -1.34274 0.00018 0.00000 -0.12164 -0.12146 -1.46420 D37 -0.26849 -0.01169 0.00000 0.04772 0.04660 -0.22190 D38 -2.19243 -0.01097 0.00000 0.06593 0.06523 -2.12720 D39 2.08110 -0.00597 0.00000 0.04617 0.04553 2.12664 D40 -0.02557 0.00005 0.00000 -0.03239 -0.03301 -0.05858 D41 2.43511 -0.00431 0.00000 0.06200 0.06723 2.50234 D42 3.08742 0.00189 0.00000 -0.03788 -0.04020 3.04723 D43 -0.73508 -0.00246 0.00000 0.05651 0.06004 -0.67504 D44 0.02800 -0.00117 0.00000 0.00977 0.01014 0.03814 D45 -3.09076 -0.00265 0.00000 0.01350 0.01506 -3.07569 D46 0.01294 0.00126 0.00000 0.04108 0.04166 0.05460 D47 2.60097 -0.00872 0.00000 -0.02161 -0.02331 2.57766 D48 -2.41597 0.00975 0.00000 -0.13061 -0.12557 -2.54155 D49 0.17205 -0.00023 0.00000 -0.19331 -0.19054 -0.01849 D50 -1.38515 0.00905 0.00000 -0.02970 -0.03037 -1.41552 D51 0.00349 -0.00215 0.00000 -0.03686 -0.03661 -0.03312 D52 3.12497 0.00192 0.00000 -0.04637 -0.04659 3.07837 D53 2.29159 0.01193 0.00000 -0.00487 -0.00553 2.28606 D54 -2.60296 0.00073 0.00000 -0.01203 -0.01177 -2.61473 D55 0.51852 0.00480 0.00000 -0.02153 -0.02175 0.49677 D56 1.40730 -0.00773 0.00000 0.02245 0.02233 1.42964 D57 -0.01965 0.00209 0.00000 0.01646 0.01578 -0.00387 D58 3.13788 -0.00125 0.00000 0.02422 0.02402 -3.12128 Item Value Threshold Converged? Maximum Force 0.029726 0.000450 NO RMS Force 0.008122 0.000300 NO Maximum Displacement 0.292297 0.001800 NO RMS Displacement 0.068945 0.001200 NO Predicted change in Energy=-6.522792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173314 0.707214 -1.373186 2 6 0 -1.110564 -0.683218 -1.365201 3 6 0 0.035624 -1.316208 -0.873749 4 6 0 1.339926 -0.663569 -1.202516 5 6 0 1.240579 0.834979 -1.429489 6 6 0 -0.043031 1.409966 -0.908654 7 1 0 -2.122568 1.220536 -1.575859 8 1 0 -2.018443 -1.268272 -1.582169 9 1 0 0.071404 -2.383760 -0.602348 10 1 0 1.970170 -0.856630 -0.288800 11 1 0 2.127160 1.354910 -0.985017 12 1 0 -0.051145 2.483592 -0.671533 13 1 0 1.797128 -1.153717 -2.099708 14 1 0 1.252398 1.036440 -2.537749 15 6 0 1.184468 1.111565 1.579234 16 6 0 -0.135133 0.743165 1.025198 17 6 0 -0.198028 -0.666533 1.040088 18 6 0 1.057920 -1.171273 1.677411 19 1 0 -1.060749 1.334658 1.153614 20 1 0 -1.102467 -1.256755 1.187118 21 8 0 1.863648 -0.065374 1.990335 22 8 0 1.806415 2.151051 1.726915 23 8 0 1.477933 -2.275667 1.982442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391870 0.000000 3 C 2.409399 1.398552 0.000000 4 C 2.867848 2.455963 1.495068 0.000000 5 C 2.417928 2.799452 2.527522 1.518892 0.000000 6 C 1.409677 2.393633 2.727531 2.509675 1.499845 7 H 1.098024 2.166288 3.403794 3.959558 3.388338 8 H 2.158811 1.101639 2.173326 3.433430 3.881778 9 H 3.420181 2.206998 1.102092 2.220002 3.522984 10 H 3.674642 3.267971 2.072642 1.126657 2.166798 11 H 3.385752 3.844654 3.394374 2.177453 1.119781 12 H 2.215197 3.410605 3.806166 3.481615 2.227324 13 H 3.579724 3.035712 2.152272 1.119925 2.171141 14 H 2.710844 3.148918 3.128001 2.163455 1.126484 15 C 3.799923 4.142235 3.637451 3.303543 3.021930 16 C 2.613687 2.949583 2.806452 3.019505 2.815404 17 C 2.943172 2.572628 2.034562 2.719299 3.228458 18 C 4.220576 3.768024 2.752183 2.937903 3.702869 19 H 2.605969 3.227806 3.512737 3.912480 3.495456 20 H 3.227593 2.615978 2.354986 3.468069 4.088012 21 O 4.597097 4.526288 3.620668 3.290352 3.590828 22 O 4.535866 5.109112 4.681991 4.089165 3.466281 23 O 5.214109 4.521385 3.340456 3.572375 4.623173 6 7 8 9 10 6 C 0.000000 7 H 2.192149 0.000000 8 H 3.395414 2.490993 0.000000 9 H 3.807791 4.330379 2.563556 0.000000 10 H 3.094293 4.766722 4.213227 2.456777 0.000000 11 H 2.172232 4.292707 4.942034 4.283717 2.323849 12 H 1.099530 2.589191 4.333129 4.869386 3.922917 13 H 3.373020 4.612539 3.852214 2.594845 1.843255 14 H 2.114618 3.514188 4.113786 4.103450 3.026001 15 C 2.790229 4.571976 5.090848 4.267963 2.825007 16 C 2.047655 3.308063 3.793561 3.531179 2.952665 17 C 2.851923 3.756070 3.248420 2.391455 2.550130 18 C 3.816100 5.140040 4.483111 2.764171 2.190248 19 H 2.300950 2.930956 3.895758 4.265185 4.008587 20 H 3.553317 3.848586 2.916864 2.418739 3.432132 21 O 3.770436 5.501019 5.411135 3.912679 2.414930 22 O 3.303919 5.216424 6.105026 5.385187 3.624371 23 O 4.925003 6.152117 5.093716 2.944681 2.722959 11 12 13 14 15 11 H 0.000000 12 H 2.473299 0.000000 13 H 2.764899 4.322709 0.000000 14 H 1.810416 2.697450 2.299000 0.000000 15 C 2.742858 2.911210 4.363653 4.118228 0.000000 16 C 3.087583 2.432085 4.134831 3.834820 1.477843 17 C 3.686975 3.588107 3.751842 4.219570 2.315946 18 C 3.822748 4.483927 3.848813 4.762289 2.288450 19 H 3.838870 2.381284 4.994355 4.366434 2.296067 20 H 4.687159 4.306977 4.384232 4.967773 3.315533 21 O 3.307471 4.153215 4.232891 4.700124 1.419674 22 O 2.844520 3.051829 5.056147 4.442595 1.220311 23 O 4.733751 5.659700 4.245539 5.608302 3.423746 16 17 18 19 20 16 C 0.000000 17 C 1.411179 0.000000 18 C 2.348154 1.496111 0.000000 19 H 1.105948 2.182187 3.323073 0.000000 20 H 2.227472 1.089949 2.216972 2.591965 0.000000 21 O 2.362276 2.348376 1.403614 3.348476 3.295812 22 O 2.498831 3.525380 3.405956 3.035754 4.512883 23 O 3.554102 2.507227 1.220303 4.490691 2.886032 21 22 23 21 O 0.000000 22 O 2.232758 0.000000 23 O 2.243709 4.446237 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381681 0.348730 -0.733435 2 6 0 2.182536 -1.014539 -0.535592 3 6 0 1.115606 -1.444481 0.259869 4 6 0 0.823356 -0.618453 1.471271 5 6 0 1.241395 0.836070 1.342287 6 6 0 1.500473 1.234242 -0.080342 7 1 0 3.088485 0.703357 -1.495227 8 1 0 2.753812 -1.739006 -1.137588 9 1 0 0.740996 -2.480936 0.265955 10 1 0 -0.298174 -0.672420 1.564090 11 1 0 0.477751 1.503405 1.817073 12 1 0 1.425126 2.304081 -0.322694 13 1 0 1.309432 -1.074556 2.371233 14 1 0 2.210928 0.986201 1.895851 15 6 0 -1.283374 1.238117 -0.268911 16 6 0 -0.192176 0.650172 -1.073664 17 6 0 -0.336842 -0.750740 -0.984543 18 6 0 -1.568960 -1.030834 -0.183431 19 1 0 0.227460 1.100673 -1.992400 20 1 0 -0.080588 -1.463173 -1.768611 21 8 0 -2.111433 0.196970 0.226877 22 8 0 -1.599955 2.365099 0.075832 23 8 0 -2.168287 -2.044235 0.137449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458000 0.8854125 0.6721653 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0490166785 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.477979588347E-01 A.U. after 14 cycles Convg = 0.8318D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017862197 -0.024902655 -0.000886222 2 6 -0.032141080 0.023535202 -0.010824067 3 6 0.015280306 0.008391934 0.029432262 4 6 0.004041206 -0.003975412 0.008074005 5 6 0.001709680 0.003281710 -0.001657609 6 6 0.018179824 -0.010093964 0.023189594 7 1 0.000258878 0.000735406 -0.001522022 8 1 0.000770188 -0.000262131 -0.001488619 9 1 -0.001408139 -0.002147060 -0.007822591 10 1 0.012642847 0.000547860 -0.009538361 11 1 0.000142109 -0.000084995 0.001713903 12 1 -0.001906231 0.001331966 -0.004142498 13 1 0.001047737 -0.000451974 0.001070191 14 1 0.002174437 0.000777484 0.000165691 15 6 0.006867310 0.000938887 0.005986689 16 6 -0.011617056 0.035628832 -0.028927619 17 6 0.004504428 -0.046643170 -0.022093119 18 6 -0.007337286 0.005659114 0.005714097 19 1 0.008431797 0.002178390 0.009389516 20 1 -0.006424376 0.000403876 0.005110113 21 8 0.001997442 0.004316864 -0.000764270 22 8 -0.000890350 -0.000224177 0.000739634 23 8 0.001538525 0.001058012 -0.000918700 ------------------------------------------------------------------- Cartesian Forces: Max 0.046643170 RMS 0.012420339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041947453 RMS 0.007674169 Search for a saddle point. Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21085 0.00219 0.01331 0.01587 0.02080 Eigenvalues --- 0.02225 0.02470 0.02706 0.03102 0.03573 Eigenvalues --- 0.03871 0.04067 0.04524 0.04933 0.04977 Eigenvalues --- 0.05406 0.05608 0.06486 0.06694 0.07803 Eigenvalues --- 0.08571 0.08978 0.09040 0.09697 0.10490 Eigenvalues --- 0.10791 0.10856 0.11342 0.12990 0.15826 Eigenvalues --- 0.17175 0.17800 0.18312 0.21757 0.23290 Eigenvalues --- 0.23530 0.27265 0.31348 0.31674 0.31799 Eigenvalues --- 0.33079 0.34404 0.34735 0.35434 0.36060 Eigenvalues --- 0.36718 0.37258 0.38616 0.39109 0.39910 Eigenvalues --- 0.41773 0.42502 0.46795 0.48692 0.53443 Eigenvalues --- 0.63203 0.70877 0.72271 0.86263 1.14883 Eigenvalues --- 1.20987 1.25810 1.85094 Eigenvectors required to have negative eigenvalues: D47 R21 D48 R4 D5 1 0.25187 -0.24991 -0.23136 0.22777 -0.22058 R1 D41 D9 D13 D31 1 0.22008 0.21716 0.20594 -0.20201 0.20006 RFO step: Lambda0=1.581481982D-02 Lambda=-1.27651465D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04757073 RMS(Int)= 0.00205425 Iteration 2 RMS(Cart)= 0.00239468 RMS(Int)= 0.00076530 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00076527 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63025 -0.02586 0.00000 0.01003 0.00992 2.64017 R2 2.66390 0.02336 0.00000 -0.02130 -0.02103 2.64287 R3 2.07497 0.00040 0.00000 0.00098 0.00098 2.07595 R4 4.92457 -0.00978 0.00000 0.07930 0.07902 5.00359 R5 2.64288 0.02761 0.00000 -0.00145 -0.00186 2.64102 R6 2.08180 -0.00020 0.00000 -0.00468 -0.00468 2.07711 R7 4.94348 -0.00756 0.00000 0.04541 0.04579 4.98927 R8 2.82527 0.00990 0.00000 0.01147 0.01147 2.83674 R9 2.08265 0.00011 0.00000 0.00089 0.00089 2.08354 R10 2.87029 -0.00612 0.00000 0.00142 0.00153 2.87182 R11 2.12907 -0.01006 0.00000 -0.00330 -0.00341 2.12567 R12 2.11635 -0.00023 0.00000 0.00036 0.00036 2.11671 R13 2.83430 0.00328 0.00000 -0.01866 -0.01859 2.81571 R14 2.11608 0.00075 0.00000 0.00249 0.00249 2.11857 R15 2.12875 0.00000 0.00000 0.00093 0.00093 2.12968 R16 2.07781 0.00042 0.00000 0.00186 0.00186 2.07967 R17 4.13897 -0.00754 0.00000 0.00943 0.00931 4.14828 R18 2.79272 0.00624 0.00000 0.01843 0.01833 2.81105 R19 2.68280 -0.00191 0.00000 -0.01133 -0.01150 2.67129 R20 2.30605 -0.00056 0.00000 -0.00007 -0.00007 2.30599 R21 2.66674 0.04195 0.00000 -0.01370 -0.01343 2.65331 R22 2.08994 -0.00280 0.00000 -0.03077 -0.03071 2.05923 R23 2.82724 0.00427 0.00000 -0.00099 -0.00076 2.82648 R24 2.05970 0.00768 0.00000 0.00740 0.00731 2.06702 R25 2.65245 0.00488 0.00000 0.00775 0.00768 2.66012 R26 2.30604 -0.00066 0.00000 -0.00119 -0.00119 2.30485 A1 2.04875 -0.00252 0.00000 0.01568 0.01386 2.06261 A2 2.10255 0.00132 0.00000 -0.00262 -0.00200 2.10055 A3 2.11874 0.00101 0.00000 -0.00689 -0.00641 2.11233 A4 2.08415 -0.01019 0.00000 -0.01068 -0.01268 2.07147 A5 2.08546 0.00492 0.00000 0.00942 0.01031 2.09577 A6 2.09931 0.00483 0.00000 0.00531 0.00620 2.10551 A7 2.02654 0.00903 0.00000 0.05738 0.05530 2.08184 A8 2.15503 -0.00663 0.00000 -0.03456 -0.03393 2.12110 A9 2.03608 -0.00461 0.00000 -0.01189 -0.01096 2.02512 A10 1.98939 -0.00638 0.00000 -0.00527 -0.00693 1.98246 A11 1.80789 0.01234 0.00000 0.02119 0.02107 1.82896 A12 1.91906 -0.00150 0.00000 -0.00639 -0.00569 1.91337 A13 1.90375 -0.00960 0.00000 0.01294 0.01380 1.91756 A14 1.91643 0.00741 0.00000 -0.00246 -0.00221 1.91422 A15 1.92446 -0.00244 0.00000 -0.01961 -0.01983 1.90463 A16 1.96310 -0.00549 0.00000 0.00933 0.00742 1.97052 A17 1.92516 -0.00147 0.00000 0.00278 0.00328 1.92845 A18 1.89946 0.00439 0.00000 -0.00547 -0.00493 1.89452 A19 1.94095 0.00390 0.00000 -0.00638 -0.00561 1.93534 A20 1.85674 -0.00010 0.00000 -0.00065 -0.00027 1.85647 A21 1.87461 -0.00092 0.00000 -0.00021 -0.00045 1.87416 A22 1.96130 0.00749 0.00000 0.06769 0.06491 2.02622 A23 2.15547 -0.00683 0.00000 -0.02096 -0.02232 2.13315 A24 2.04377 -0.00382 0.00000 -0.00191 -0.00238 2.04139 A25 2.11726 -0.01312 0.00000 0.02256 0.02187 2.13913 A26 1.90612 0.00204 0.00000 -0.00172 -0.00181 1.90432 A27 2.36428 -0.00131 0.00000 -0.00742 -0.00748 2.35681 A28 2.01231 -0.00062 0.00000 0.00974 0.00970 2.02201 A29 1.85966 -0.00368 0.00000 0.00430 0.00431 1.86397 A30 2.17788 -0.01308 0.00000 -0.08297 -0.08505 2.09283 A31 2.08948 0.01112 0.00000 0.10622 0.10751 2.19700 A32 1.87978 -0.00866 0.00000 -0.00638 -0.00664 1.87315 A33 2.18873 0.00541 0.00000 0.01307 0.01185 2.20058 A34 2.04479 -0.00234 0.00000 0.02626 0.02640 2.07119 A35 1.48947 0.00429 0.00000 0.02812 0.02788 1.51736 A36 1.41806 -0.00748 0.00000 -0.00420 -0.00422 1.41384 A37 1.78345 0.00144 0.00000 -0.01992 -0.02007 1.76337 A38 1.88709 0.00396 0.00000 0.00874 0.00870 1.89579 A39 2.34723 -0.00113 0.00000 -0.00339 -0.00315 2.34408 A40 2.04851 -0.00280 0.00000 -0.00543 -0.00562 2.04289 A41 1.89020 0.00620 0.00000 -0.00635 -0.00625 1.88395 D1 0.02828 0.00101 0.00000 0.01914 0.01874 0.04702 D2 2.98974 -0.00125 0.00000 0.04506 0.04518 3.03492 D3 -2.94226 0.00210 0.00000 -0.02003 -0.02073 -2.96300 D4 0.01920 -0.00016 0.00000 0.00588 0.00571 0.02491 D5 0.76089 0.00684 0.00000 -0.09923 -0.09971 0.66119 D6 -2.90991 -0.00010 0.00000 -0.00804 -0.00888 -2.91879 D7 -2.55344 0.00576 0.00000 -0.05920 -0.05947 -2.61291 D8 0.05894 -0.00118 0.00000 0.03200 0.03135 0.09029 D9 -0.66782 -0.00767 0.00000 0.08549 0.08586 -0.58196 D10 2.86837 -0.00052 0.00000 0.05509 0.05574 2.92411 D11 2.65536 -0.00539 0.00000 0.05895 0.05885 2.71421 D12 -0.09164 0.00177 0.00000 0.02855 0.02873 -0.06291 D13 0.46969 0.00713 0.00000 -0.09084 -0.09128 0.37841 D14 2.53604 0.00009 0.00000 -0.06442 -0.06458 2.47146 D15 -1.69069 0.00321 0.00000 -0.07876 -0.07902 -1.76971 D16 -3.03890 -0.00027 0.00000 -0.06927 -0.06922 -3.10811 D17 -0.97254 -0.00731 0.00000 -0.04285 -0.04252 -1.01507 D18 1.08391 -0.00419 0.00000 -0.05719 -0.05696 1.02695 D19 0.28140 -0.00048 0.00000 0.00784 0.00743 0.28883 D20 2.45933 -0.00054 0.00000 0.00847 0.00810 2.46743 D21 -1.77146 0.00011 0.00000 0.00657 0.00650 -1.76496 D22 -1.72932 -0.00578 0.00000 -0.02387 -0.02388 -1.75320 D23 0.44862 -0.00585 0.00000 -0.02324 -0.02321 0.42541 D24 2.50101 -0.00519 0.00000 -0.02515 -0.02481 2.47620 D25 2.44320 -0.00136 0.00000 -0.00635 -0.00672 2.43648 D26 -1.66205 -0.00142 0.00000 -0.00571 -0.00605 -1.66810 D27 0.39034 -0.00077 0.00000 -0.00762 -0.00765 0.38269 D28 -0.45621 -0.00559 0.00000 -0.03314 -0.03275 -0.48896 D29 1.66853 -0.01097 0.00000 -0.02108 -0.02164 1.64689 D30 -2.50890 -0.00942 0.00000 -0.02808 -0.02807 -2.53697 D31 -0.89320 -0.00806 0.00000 0.08083 0.08131 -0.81188 D32 2.74099 -0.00031 0.00000 0.00406 0.00341 2.74440 D33 -3.06243 -0.00498 0.00000 0.07505 0.07571 -2.98673 D34 0.57175 0.00277 0.00000 -0.00172 -0.00219 0.56956 D35 1.18480 -0.00587 0.00000 0.07902 0.07932 1.26413 D36 -1.46420 0.00188 0.00000 0.00225 0.00142 -1.46277 D37 -0.22190 0.00177 0.00000 0.04264 0.04224 -0.17965 D38 -2.12720 -0.00250 0.00000 0.03850 0.03810 -2.08909 D39 2.12664 0.00170 0.00000 0.04347 0.04303 2.16967 D40 -0.05858 -0.00178 0.00000 -0.02362 -0.02367 -0.08225 D41 2.50234 -0.00669 0.00000 0.06460 0.06188 2.56422 D42 3.04723 0.00232 0.00000 -0.00049 0.00036 3.04759 D43 -0.67504 -0.00258 0.00000 0.08773 0.08591 -0.58912 D44 0.03814 0.00070 0.00000 0.01994 0.01964 0.05779 D45 -3.07569 -0.00245 0.00000 0.00234 0.00111 -3.07458 D46 0.05460 0.00223 0.00000 0.01704 0.01710 0.07170 D47 2.57766 -0.00851 0.00000 0.07850 0.07928 2.65694 D48 -2.54155 0.01613 0.00000 0.00722 0.00486 -2.53669 D49 -0.01849 0.00539 0.00000 0.06868 0.06704 0.04855 D50 -1.41552 0.00490 0.00000 -0.00959 -0.00991 -1.42543 D51 -0.03312 -0.00213 0.00000 -0.00551 -0.00575 -0.03888 D52 3.07837 -0.00123 0.00000 -0.00887 -0.00874 3.06964 D53 2.28606 0.01119 0.00000 -0.06111 -0.06191 2.22415 D54 -2.61473 0.00417 0.00000 -0.05703 -0.05775 -2.67248 D55 0.49677 0.00507 0.00000 -0.06039 -0.06074 0.43603 D56 1.42964 0.00235 0.00000 0.01758 0.01756 1.44720 D57 -0.00387 0.00118 0.00000 -0.00932 -0.00911 -0.01298 D58 -3.12128 0.00045 0.00000 -0.00661 -0.00671 -3.12799 Item Value Threshold Converged? Maximum Force 0.041947 0.000450 NO RMS Force 0.007674 0.000300 NO Maximum Displacement 0.235849 0.001800 NO RMS Displacement 0.046792 0.001200 NO Predicted change in Energy= 1.427674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181666 0.718137 -1.348810 2 6 0 -1.139829 -0.678339 -1.355541 3 6 0 0.030192 -1.316482 -0.934802 4 6 0 1.357242 -0.668030 -1.202867 5 6 0 1.265541 0.830833 -1.436289 6 6 0 -0.026428 1.411675 -0.974159 7 1 0 -2.131463 1.245839 -1.510722 8 1 0 -2.055234 -1.255988 -1.546612 9 1 0 0.053790 -2.399059 -0.727154 10 1 0 1.969145 -0.874775 -0.281928 11 1 0 2.133384 1.356169 -0.959077 12 1 0 -0.036342 2.488265 -0.746164 13 1 0 1.844140 -1.157961 -2.084658 14 1 0 1.322623 1.025155 -2.544917 15 6 0 1.158609 1.113066 1.570718 16 6 0 -0.183516 0.710242 1.071499 17 6 0 -0.219099 -0.693248 1.090595 18 6 0 1.064719 -1.163094 1.697386 19 1 0 -1.037119 1.372709 1.212715 20 1 0 -1.112505 -1.313504 1.206983 21 8 0 1.864575 -0.040349 1.982389 22 8 0 1.755174 2.171358 1.685628 23 8 0 1.513400 -2.255520 2.002165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397119 0.000000 3 C 2.404096 1.397568 0.000000 4 C 2.896344 2.501755 1.501136 0.000000 5 C 2.451361 2.840761 2.527556 1.519699 0.000000 6 C 1.398546 2.398597 2.729028 2.508390 1.490008 7 H 1.098544 2.170226 3.401459 3.991081 3.423069 8 H 2.167814 1.099160 2.174160 3.479777 3.923587 9 H 3.410238 2.186430 1.102564 2.218502 3.521849 10 H 3.688254 3.294989 2.093057 1.124855 2.176398 11 H 3.398313 3.874317 3.401040 2.181562 1.121098 12 H 2.192784 3.408284 3.810001 3.480352 2.217713 13 H 3.635480 3.108974 2.153533 1.120115 2.170359 14 H 2.792202 3.221828 3.121876 2.160827 1.126977 15 C 3.762512 4.129762 3.667923 3.302202 3.022115 16 C 2.618064 2.955201 2.859812 3.073485 2.898846 17 C 2.978127 2.613723 2.133729 2.783066 3.303350 18 C 4.226652 3.796759 2.832347 2.956709 3.719676 19 H 2.647785 3.288356 3.603156 3.966437 3.551492 20 H 3.265644 2.640210 2.427552 3.510507 4.152128 21 O 4.577310 4.535995 3.674708 3.285913 3.578430 22 O 4.465948 5.074497 4.691188 4.069874 3.432654 23 O 5.228294 4.560846 3.421619 3.580048 4.627092 6 7 8 9 10 6 C 0.000000 7 H 2.178663 0.000000 8 H 3.400026 2.503246 0.000000 9 H 3.819573 4.321411 2.534976 0.000000 10 H 3.112772 4.777230 4.235608 2.488022 0.000000 11 H 2.160579 4.301791 4.971226 4.298865 2.337224 12 H 1.100512 2.552979 4.328518 4.888192 3.943036 13 H 3.366788 4.681140 3.937540 2.566807 1.829114 14 H 2.106328 3.612336 4.196444 4.079147 3.024706 15 C 2.823097 4.509709 5.065466 4.340031 2.835627 16 C 2.168271 3.278601 3.771458 3.599892 2.996330 17 C 2.954832 3.766171 3.262350 2.507682 2.589437 18 C 3.867452 5.129376 4.501806 2.903099 2.195176 19 H 2.409446 2.937821 3.944679 4.379430 4.040145 20 H 3.655618 3.869681 2.911070 2.505904 3.450494 21 O 3.798084 5.461174 5.412626 4.022944 2.415436 22 O 3.290242 5.116560 6.059148 5.441042 3.632627 23 O 4.967685 6.155073 5.131085 3.098427 2.707627 11 12 13 14 15 11 H 0.000000 12 H 2.456560 0.000000 13 H 2.769737 4.315407 0.000000 14 H 1.811572 2.687562 2.291247 0.000000 15 C 2.721976 2.947375 4.357670 4.119840 0.000000 16 C 3.147775 2.546944 4.190811 3.930151 1.487543 17 C 3.733021 3.678194 3.815121 4.306596 2.321932 18 C 3.813860 4.529425 3.861526 4.780385 2.281614 19 H 3.843052 2.466420 5.057530 4.450728 2.239822 20 H 4.728083 4.407534 4.427284 5.047368 3.343427 21 O 3.267223 4.177604 4.217860 4.682469 1.413587 22 O 2.793214 3.037033 5.030639 4.404361 1.220277 23 O 4.711437 5.697237 4.244544 5.610275 3.414586 16 17 18 19 20 16 C 0.000000 17 C 1.404071 0.000000 18 C 2.336496 1.495707 0.000000 19 H 1.089699 2.225365 3.329103 0.000000 20 H 2.230903 1.093818 2.236833 2.687277 0.000000 21 O 2.363849 2.358659 1.407676 3.317976 3.329442 22 O 2.504103 3.529559 3.405206 2.942514 4.538386 23 O 3.541386 2.504637 1.219673 4.504712 2.900877 21 22 23 21 O 0.000000 22 O 2.234208 0.000000 23 O 2.242921 4.444761 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361806 0.332581 -0.762152 2 6 0 2.170659 -1.038779 -0.575670 3 6 0 1.151641 -1.463680 0.281219 4 6 0 0.810945 -0.633980 1.484935 5 6 0 1.246385 0.817157 1.366273 6 6 0 1.557918 1.216339 -0.035057 7 1 0 3.035548 0.697150 -1.549528 8 1 0 2.712997 -1.760824 -1.202306 9 1 0 0.824498 -2.516181 0.310675 10 1 0 -0.309539 -0.691512 1.565586 11 1 0 0.474445 1.496342 1.813127 12 1 0 1.502407 2.289551 -0.272251 13 1 0 1.268700 -1.091554 2.399124 14 1 0 2.197527 0.955305 1.954761 15 6 0 -1.254850 1.248133 -0.274235 16 6 0 -0.214956 0.615229 -1.129126 17 6 0 -0.391109 -0.773566 -1.021265 18 6 0 -1.605129 -1.004406 -0.178645 19 1 0 0.167397 1.144646 -2.001461 20 1 0 -0.129756 -1.516945 -1.779895 21 8 0 -2.102629 0.242727 0.244088 22 8 0 -1.513912 2.390696 0.067101 23 8 0 -2.226469 -1.995442 0.166877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297463 0.8747695 0.6715065 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5488572717 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.457310679879E-01 A.U. after 15 cycles Convg = 0.6896D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003658876 -0.004768862 -0.001574331 2 6 -0.002765117 0.004065638 -0.003199259 3 6 0.003509686 0.006201081 0.001320876 4 6 -0.007607566 -0.003965857 0.008484879 5 6 0.001527399 -0.000629751 0.000578396 6 6 -0.000526452 -0.005732435 0.003758921 7 1 -0.000712441 0.000134402 0.001256462 8 1 -0.000448691 -0.000317864 0.000725185 9 1 -0.000424103 0.000497913 -0.002618155 10 1 0.010318530 0.000902787 -0.007405485 11 1 0.000201394 -0.000635185 0.001291248 12 1 -0.000867051 -0.000128972 -0.001072681 13 1 0.000120037 -0.000756952 0.000341840 14 1 0.001704519 0.001178738 0.000132366 15 6 0.001598631 -0.000473837 0.002038838 16 6 0.005487590 0.012781934 -0.003819858 17 6 -0.000505221 -0.014920774 -0.001500187 18 6 -0.006327242 0.003649100 0.002073565 19 1 -0.002231528 0.001500639 0.000050108 20 1 -0.000854765 0.000770355 0.000039846 21 8 0.001062336 0.000285310 -0.001415069 22 8 -0.000176781 0.000084532 0.000783692 23 8 0.001575714 0.000278061 -0.000271200 ------------------------------------------------------------------- Cartesian Forces: Max 0.014920774 RMS 0.003836733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014594949 RMS 0.002916825 Search for a saddle point. Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18506 0.00212 0.01131 0.01549 0.02021 Eigenvalues --- 0.02224 0.02481 0.02689 0.03029 0.03443 Eigenvalues --- 0.03898 0.04063 0.04581 0.04951 0.04989 Eigenvalues --- 0.05460 0.05597 0.06596 0.06704 0.07790 Eigenvalues --- 0.08485 0.08638 0.08944 0.09694 0.10468 Eigenvalues --- 0.10819 0.10907 0.11482 0.13021 0.15840 Eigenvalues --- 0.17205 0.17310 0.18678 0.21726 0.23337 Eigenvalues --- 0.23601 0.27282 0.31351 0.31683 0.31878 Eigenvalues --- 0.33089 0.34276 0.34716 0.35431 0.36095 Eigenvalues --- 0.36751 0.37270 0.38716 0.39023 0.39954 Eigenvalues --- 0.41773 0.42477 0.47057 0.49058 0.53424 Eigenvalues --- 0.63369 0.71382 0.72620 0.86405 1.14973 Eigenvalues --- 1.21006 1.25821 1.85697 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R4 D5 1 -0.27124 0.26055 -0.23212 0.22358 -0.21909 R1 D41 D9 D13 D31 1 0.21143 0.20584 0.20565 -0.20311 0.19732 RFO step: Lambda0=8.458730556D-04 Lambda=-4.03166948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04676947 RMS(Int)= 0.00117442 Iteration 2 RMS(Cart)= 0.00159867 RMS(Int)= 0.00019788 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00019788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64017 -0.00790 0.00000 -0.01562 -0.01554 2.62463 R2 2.64287 0.00261 0.00000 0.00238 0.00249 2.64536 R3 2.07595 0.00050 0.00000 0.00223 0.00223 2.07817 R4 5.00359 -0.00033 0.00000 -0.00567 -0.00550 4.99809 R5 2.64102 0.00222 0.00000 -0.00709 -0.00717 2.63386 R6 2.07711 0.00041 0.00000 0.00164 0.00164 2.07875 R7 4.98927 -0.00286 0.00000 -0.01883 -0.01891 4.97037 R8 2.83674 -0.00176 0.00000 -0.02518 -0.02535 2.81138 R9 2.08354 -0.00099 0.00000 -0.00008 -0.00008 2.08347 R10 2.87182 -0.00284 0.00000 -0.00436 -0.00440 2.86742 R11 2.12567 -0.00053 0.00000 -0.00912 -0.00918 2.11648 R12 2.11671 0.00011 0.00000 0.00453 0.00453 2.12124 R13 2.81571 0.00365 0.00000 0.00713 0.00727 2.82298 R14 2.11857 0.00041 0.00000 0.00364 0.00364 2.12221 R15 2.12968 0.00016 0.00000 -0.00310 -0.00310 2.12658 R16 2.07967 -0.00034 0.00000 0.00137 0.00137 2.08103 R17 4.14828 0.00066 0.00000 -0.01179 -0.01186 4.13642 R18 2.81105 0.00027 0.00000 0.00533 0.00528 2.81633 R19 2.67129 -0.00167 0.00000 -0.00421 -0.00426 2.66703 R20 2.30599 0.00006 0.00000 -0.00043 -0.00043 2.30555 R21 2.65331 0.01459 0.00000 0.02167 0.02165 2.67496 R22 2.05923 0.00274 0.00000 0.01900 0.01896 2.07819 R23 2.82648 -0.00126 0.00000 -0.00822 -0.00814 2.81834 R24 2.06702 0.00093 0.00000 -0.00137 -0.00135 2.06566 R25 2.66012 0.00137 0.00000 -0.00195 -0.00194 2.65818 R26 2.30485 0.00026 0.00000 0.00141 0.00141 2.30626 A1 2.06261 -0.00229 0.00000 -0.00591 -0.00636 2.05625 A2 2.10055 0.00104 0.00000 0.00479 0.00443 2.10499 A3 2.11233 0.00112 0.00000 -0.00467 -0.00494 2.10739 A4 2.07147 -0.00295 0.00000 -0.00872 -0.00922 2.06226 A5 2.09577 0.00138 0.00000 0.00999 0.01010 2.10587 A6 2.10551 0.00121 0.00000 -0.00488 -0.00483 2.10068 A7 2.08184 0.00590 0.00000 0.04286 0.04248 2.12433 A8 2.12110 -0.00314 0.00000 -0.03688 -0.03680 2.08430 A9 2.02512 -0.00308 0.00000 -0.00103 -0.00080 2.02432 A10 1.98246 -0.00305 0.00000 0.00072 0.00039 1.98285 A11 1.82896 0.00857 0.00000 0.03446 0.03461 1.86356 A12 1.91337 -0.00279 0.00000 -0.01273 -0.01245 1.90092 A13 1.91756 -0.00534 0.00000 -0.01862 -0.01876 1.89880 A14 1.91422 0.00459 0.00000 0.00819 0.00819 1.92240 A15 1.90463 -0.00201 0.00000 -0.01213 -0.01205 1.89258 A16 1.97052 -0.00316 0.00000 -0.01757 -0.01795 1.95257 A17 1.92845 -0.00117 0.00000 -0.00837 -0.00853 1.91991 A18 1.89452 0.00276 0.00000 0.02920 0.02931 1.92383 A19 1.93534 0.00283 0.00000 -0.00478 -0.00491 1.93044 A20 1.85647 -0.00046 0.00000 0.02579 0.02576 1.88223 A21 1.87416 -0.00064 0.00000 -0.02243 -0.02229 1.85187 A22 2.02622 0.00364 0.00000 0.03564 0.03539 2.06161 A23 2.13315 -0.00308 0.00000 -0.03130 -0.03117 2.10197 A24 2.04139 -0.00100 0.00000 -0.00692 -0.00677 2.03462 A25 2.13913 -0.00452 0.00000 0.00202 0.00151 2.14064 A26 1.90432 -0.00039 0.00000 0.00059 0.00030 1.90462 A27 2.35681 0.00033 0.00000 -0.00540 -0.00532 2.35149 A28 2.02201 0.00006 0.00000 0.00497 0.00505 2.02706 A29 1.86397 -0.00062 0.00000 -0.00197 -0.00221 1.86175 A30 2.09283 0.00008 0.00000 0.01063 0.01053 2.10336 A31 2.19700 -0.00012 0.00000 -0.02048 -0.02040 2.17659 A32 1.87315 -0.00286 0.00000 -0.00434 -0.00457 1.86858 A33 2.20058 0.00177 0.00000 0.00888 0.00823 2.20881 A34 2.07119 0.00077 0.00000 0.02336 0.02288 2.09407 A35 1.51736 -0.00148 0.00000 0.01753 0.01734 1.53470 A36 1.41384 -0.00141 0.00000 0.01301 0.01286 1.42670 A37 1.76337 0.00165 0.00000 -0.03284 -0.03264 1.73073 A38 1.89579 0.00077 0.00000 0.00619 0.00618 1.90197 A39 2.34408 0.00214 0.00000 0.01098 0.01090 2.35498 A40 2.04289 -0.00289 0.00000 -0.01696 -0.01690 2.02599 A41 1.88395 0.00321 0.00000 0.00323 0.00294 1.88689 D1 0.04702 0.00111 0.00000 -0.01592 -0.01556 0.03146 D2 3.03492 -0.00139 0.00000 -0.04276 -0.04262 2.99231 D3 -2.96300 0.00210 0.00000 0.03369 0.03400 -2.92900 D4 0.02491 -0.00040 0.00000 0.00685 0.00694 0.03185 D5 0.66119 0.00119 0.00000 -0.02340 -0.02341 0.63778 D6 -2.91879 -0.00006 0.00000 -0.03056 -0.03075 -2.94955 D7 -2.61291 0.00019 0.00000 -0.07262 -0.07230 -2.68522 D8 0.09029 -0.00106 0.00000 -0.07978 -0.07965 0.01064 D9 -0.58196 -0.00339 0.00000 0.05350 0.05358 -0.52838 D10 2.92411 -0.00179 0.00000 0.03754 0.03777 2.96188 D11 2.71421 -0.00089 0.00000 0.07914 0.07919 2.79340 D12 -0.06291 0.00071 0.00000 0.06319 0.06338 0.00047 D13 0.37841 0.00151 0.00000 -0.04812 -0.04841 0.32999 D14 2.47146 -0.00111 0.00000 -0.04791 -0.04827 2.42319 D15 -1.76971 -0.00020 0.00000 -0.04970 -0.04998 -1.81969 D16 -3.10811 -0.00015 0.00000 -0.04104 -0.04090 3.13418 D17 -1.01507 -0.00277 0.00000 -0.04084 -0.04075 -1.05582 D18 1.02695 -0.00186 0.00000 -0.04262 -0.04246 0.98449 D19 0.28883 0.00050 0.00000 0.00577 0.00551 0.29433 D20 2.46743 0.00096 0.00000 -0.02018 -0.02025 2.44718 D21 -1.76496 0.00117 0.00000 -0.03474 -0.03491 -1.79987 D22 -1.75320 -0.00477 0.00000 -0.02552 -0.02556 -1.77876 D23 0.42541 -0.00431 0.00000 -0.05147 -0.05132 0.37408 D24 2.47620 -0.00410 0.00000 -0.06603 -0.06598 2.41022 D25 2.43648 -0.00184 0.00000 -0.00412 -0.00428 2.43221 D26 -1.66810 -0.00137 0.00000 -0.03007 -0.03003 -1.69814 D27 0.38269 -0.00117 0.00000 -0.04463 -0.04469 0.33800 D28 -0.48896 -0.00766 0.00000 -0.05011 -0.04979 -0.53875 D29 1.64689 -0.00909 0.00000 -0.03882 -0.03914 1.60775 D30 -2.53697 -0.00798 0.00000 -0.04771 -0.04761 -2.58458 D31 -0.81188 -0.00281 0.00000 0.02684 0.02681 -0.78508 D32 2.74440 -0.00101 0.00000 0.04070 0.04075 2.78515 D33 -2.98673 -0.00108 0.00000 0.05489 0.05476 -2.93196 D34 0.56956 0.00072 0.00000 0.06875 0.06870 0.63826 D35 1.26413 -0.00152 0.00000 0.06927 0.06920 1.33332 D36 -1.46277 0.00028 0.00000 0.08313 0.08314 -1.37964 D37 -0.17965 -0.00375 0.00000 0.02685 0.02729 -0.15237 D38 -2.08909 -0.00498 0.00000 0.02528 0.02537 -2.06372 D39 2.16967 -0.00169 0.00000 0.03814 0.03829 2.20796 D40 -0.08225 0.00139 0.00000 0.04452 0.04453 -0.03772 D41 2.56422 0.00019 0.00000 0.01704 0.01689 2.58111 D42 3.04759 0.00096 0.00000 0.06200 0.06201 3.10960 D43 -0.58912 -0.00025 0.00000 0.03452 0.03437 -0.55475 D44 0.05779 -0.00109 0.00000 -0.04005 -0.04012 0.01767 D45 -3.07458 -0.00075 0.00000 -0.05371 -0.05388 -3.12846 D46 0.07170 -0.00094 0.00000 -0.03040 -0.03046 0.04124 D47 2.65694 -0.00156 0.00000 0.02739 0.02738 2.68431 D48 -2.53669 0.00030 0.00000 -0.01271 -0.01301 -2.54970 D49 0.04855 -0.00031 0.00000 0.04508 0.04482 0.09337 D50 -1.42543 0.00236 0.00000 -0.01259 -0.01232 -1.43775 D51 -0.03888 0.00024 0.00000 0.00668 0.00681 -0.03206 D52 3.06964 0.00116 0.00000 0.01453 0.01479 3.08442 D53 2.22415 0.00242 0.00000 -0.06081 -0.06091 2.16324 D54 -2.67248 0.00031 0.00000 -0.04154 -0.04178 -2.71426 D55 0.43603 0.00123 0.00000 -0.03370 -0.03381 0.40222 D56 1.44720 -0.00156 0.00000 0.04350 0.04327 1.49048 D57 -0.01298 0.00069 0.00000 0.02126 0.02123 0.00825 D58 -3.12799 -0.00014 0.00000 0.01445 0.01444 -3.11355 Item Value Threshold Converged? Maximum Force 0.014595 0.000450 NO RMS Force 0.002917 0.000300 NO Maximum Displacement 0.242645 0.001800 NO RMS Displacement 0.046845 0.001200 NO Predicted change in Energy=-1.834101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195985 0.694044 -1.336930 2 6 0 -1.159864 -0.693957 -1.371331 3 6 0 0.023609 -1.330493 -1.001430 4 6 0 1.352322 -0.695744 -1.213378 5 6 0 1.282602 0.806120 -1.418228 6 6 0 -0.026135 1.368978 -0.968781 7 1 0 -2.151371 1.231625 -1.424306 8 1 0 -2.082189 -1.275636 -1.516345 9 1 0 0.028072 -2.423314 -0.855556 10 1 0 1.961298 -0.907086 -0.297480 11 1 0 2.133103 1.306810 -0.882368 12 1 0 -0.049693 2.448328 -0.751601 13 1 0 1.852310 -1.183017 -2.092364 14 1 0 1.409644 1.056482 -2.507981 15 6 0 1.164961 1.149473 1.574984 16 6 0 -0.176849 0.750152 1.063906 17 6 0 -0.221294 -0.664178 1.101531 18 6 0 1.068959 -1.127039 1.689135 19 1 0 -1.046703 1.407988 1.205385 20 1 0 -1.116326 -1.285270 1.191174 21 8 0 1.878518 -0.007646 1.954150 22 8 0 1.742975 2.212574 1.730644 23 8 0 1.537366 -2.212095 1.993548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388897 0.000000 3 C 2.387199 1.393777 0.000000 4 C 2.905279 2.517148 1.487719 0.000000 5 C 2.482451 2.866717 2.514736 1.517372 0.000000 6 C 1.399864 2.388114 2.700127 2.494604 1.493855 7 H 1.099723 2.166508 3.387301 4.004386 3.460240 8 H 2.167299 1.100029 2.168533 3.496274 3.957923 9 H 3.383483 2.160531 1.102523 2.205941 3.509941 10 H 3.689514 3.307603 2.104628 1.119994 2.156798 11 H 3.415397 3.884042 3.379277 2.174720 1.123027 12 H 2.175800 3.389764 3.787780 3.473337 2.217261 13 H 3.658708 3.135644 2.134487 1.122514 2.176165 14 H 2.879587 3.310345 3.144589 2.179352 1.125336 15 C 3.776337 4.181365 3.753775 3.348865 3.015137 16 C 2.608793 2.997023 2.938517 3.100807 2.879951 17 C 2.956499 2.645155 2.219549 2.799298 3.282174 18 C 4.195638 3.810730 2.893664 2.948032 3.665849 19 H 2.644875 3.327227 3.676259 4.003926 3.559670 20 H 3.211750 2.630205 2.471641 3.496232 4.115549 21 O 4.558086 4.556491 3.731765 3.283839 3.519981 22 O 4.511477 5.147489 4.793096 4.156704 3.479289 23 O 5.197012 4.571892 3.469665 3.552174 4.562317 6 7 8 9 10 6 C 0.000000 7 H 2.177842 0.000000 8 H 3.394285 2.509903 0.000000 9 H 3.794369 4.293254 2.491388 0.000000 10 H 3.095319 4.770521 4.239252 2.519476 0.000000 11 H 2.161860 4.319267 4.983939 4.283188 2.296289 12 H 1.101235 2.519910 4.310891 4.873371 3.938161 13 H 3.362094 4.722950 3.977519 2.529006 1.819238 14 H 2.127969 3.726373 4.314512 4.092460 3.007696 15 C 2.817380 4.472196 5.097201 4.468204 2.893045 16 C 2.130135 3.212748 3.793657 3.714460 3.028445 17 C 2.908265 3.701232 3.269571 2.643281 2.603833 18 C 3.807079 5.062344 4.497435 3.039610 2.188901 19 H 2.402099 2.857738 3.960036 4.481238 4.082431 20 H 3.591512 3.774495 2.874656 2.606510 3.439605 21 O 3.750510 5.402755 5.416580 4.141745 2.426043 22 O 3.335911 5.107044 6.110845 5.578600 3.727362 23 O 4.903469 6.094892 5.128108 3.231095 2.670501 11 12 13 14 15 11 H 0.000000 12 H 2.466731 0.000000 13 H 2.782476 4.312995 0.000000 14 H 1.796851 2.674279 2.320355 0.000000 15 C 2.645871 2.928379 4.400273 4.091347 0.000000 16 C 3.071437 2.489184 4.220979 3.920353 1.490339 17 C 3.655658 3.626464 3.843175 4.318473 2.331350 18 C 3.697114 4.471221 3.862189 4.743375 2.281393 19 H 3.805274 2.430253 5.098307 4.466126 2.257186 20 H 4.645131 4.341870 4.427739 5.054510 3.358505 21 O 3.136629 4.131694 4.213842 4.611163 1.411331 22 O 2.792927 3.070957 5.114429 4.406087 1.220047 23 O 4.583502 5.636855 4.225265 5.564501 3.407935 16 17 18 19 20 16 C 0.000000 17 C 1.415528 0.000000 18 C 2.338117 1.491399 0.000000 19 H 1.099732 2.232926 3.337125 0.000000 20 H 2.245386 1.093103 2.246881 2.694196 0.000000 21 O 2.364598 2.359492 1.406648 3.334904 3.344181 22 O 2.503785 3.539751 3.407203 2.950518 4.549895 23 O 3.546501 2.506915 1.220418 4.517036 2.923164 21 22 23 21 O 0.000000 22 O 2.235554 0.000000 23 O 2.231039 4.437239 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327966 0.486210 -0.759835 2 6 0 2.262077 -0.891944 -0.600511 3 6 0 1.310500 -1.407809 0.277554 4 6 0 0.857583 -0.648650 1.474154 5 6 0 1.152865 0.837786 1.398426 6 6 0 1.457799 1.274249 0.002676 7 1 0 2.915513 0.927833 -1.577850 8 1 0 2.820262 -1.561481 -1.271491 9 1 0 1.121742 -2.493920 0.294588 10 1 0 -0.250592 -0.793060 1.548198 11 1 0 0.289761 1.422650 1.815768 12 1 0 1.342714 2.347796 -0.214048 13 1 0 1.335175 -1.091597 2.388344 14 1 0 2.041373 1.091196 2.040858 15 6 0 -1.346964 1.190325 -0.250095 16 6 0 -0.251514 0.658833 -1.109524 17 6 0 -0.340237 -0.752812 -1.053780 18 6 0 -1.523582 -1.083841 -0.208568 19 1 0 0.102411 1.230144 -1.980013 20 1 0 -0.000160 -1.457182 -1.817379 21 8 0 -2.098261 0.110798 0.261792 22 8 0 -1.713678 2.305648 0.081702 23 8 0 -2.082705 -2.116004 0.125260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244579 0.8702687 0.6703498 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1564612945 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.466869615649E-01 A.U. after 16 cycles Convg = 0.2929D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045009 0.008654947 0.001240432 2 6 0.001648925 -0.007536331 -0.000196080 3 6 -0.004825953 -0.001626248 0.001158627 4 6 -0.002704600 -0.000864851 0.000020982 5 6 -0.002013352 0.002440171 0.003158535 6 6 -0.001343951 0.001640834 -0.002017628 7 1 0.000225472 0.000206524 -0.000548449 8 1 0.000055556 0.000107306 -0.000729008 9 1 0.000880774 0.000313114 0.001631661 10 1 0.009781744 -0.002144086 -0.003780834 11 1 -0.000470931 -0.000160847 0.001503941 12 1 0.000606494 0.001033280 -0.001666578 13 1 0.000438675 0.000319090 0.000058742 14 1 -0.000984947 -0.000574452 -0.000074322 15 6 -0.000481834 -0.001149728 0.000730490 16 6 -0.001985074 -0.004456147 0.000160342 17 6 0.001740446 0.000430808 0.000303898 18 6 -0.006852991 0.000259264 0.001305869 19 1 0.003856241 -0.001558745 -0.000755104 20 1 0.000819818 0.001242256 -0.000660432 21 8 0.001339449 0.004234578 -0.000354582 22 8 0.000222262 -0.000119762 0.000054923 23 8 0.000092785 -0.000690973 -0.000545423 ------------------------------------------------------------------- Cartesian Forces: Max 0.009781744 RMS 0.002543679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008760501 RMS 0.001769942 Search for a saddle point. Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18930 0.00171 0.01112 0.01618 0.02124 Eigenvalues --- 0.02238 0.02523 0.02687 0.03121 0.03717 Eigenvalues --- 0.03950 0.04134 0.04628 0.04934 0.04990 Eigenvalues --- 0.05497 0.05618 0.06598 0.06700 0.07890 Eigenvalues --- 0.08437 0.08694 0.09014 0.09638 0.10419 Eigenvalues --- 0.10782 0.10906 0.11374 0.13015 0.15842 Eigenvalues --- 0.17156 0.17431 0.18823 0.21799 0.23366 Eigenvalues --- 0.23790 0.27313 0.31353 0.31752 0.31914 Eigenvalues --- 0.33099 0.34359 0.34723 0.35438 0.36266 Eigenvalues --- 0.36770 0.37278 0.38739 0.39350 0.40028 Eigenvalues --- 0.42041 0.42572 0.47245 0.49220 0.53536 Eigenvalues --- 0.63581 0.71538 0.72913 0.86625 1.15389 Eigenvalues --- 1.21062 1.25836 1.85854 Eigenvectors required to have negative eigenvalues: D48 D47 R21 D5 R4 1 -0.26579 0.25811 -0.23121 -0.22096 0.22028 R1 D9 D41 D13 D31 1 0.21417 0.20987 0.20827 -0.20579 0.20020 RFO step: Lambda0=6.432786449D-05 Lambda=-2.49744741D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04304329 RMS(Int)= 0.00153671 Iteration 2 RMS(Cart)= 0.00265127 RMS(Int)= 0.00038138 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00038137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62463 0.00876 0.00000 0.00596 0.00615 2.63079 R2 2.64536 -0.00159 0.00000 -0.00267 -0.00224 2.64312 R3 2.07817 -0.00005 0.00000 -0.00056 -0.00056 2.07762 R4 4.99809 -0.00092 0.00000 0.04764 0.04727 5.04536 R5 2.63386 0.00112 0.00000 0.00417 0.00395 2.63780 R6 2.07875 -0.00001 0.00000 -0.00199 -0.00199 2.07677 R7 4.97037 -0.00033 0.00000 0.07219 0.07256 5.04293 R8 2.81138 0.00384 0.00000 0.00934 0.00898 2.82036 R9 2.08347 -0.00009 0.00000 -0.00063 -0.00063 2.08284 R10 2.86742 0.00421 0.00000 0.00252 0.00222 2.86964 R11 2.11648 0.00348 0.00000 -0.00022 -0.00026 2.11622 R12 2.12124 0.00001 0.00000 0.00118 0.00118 2.12243 R13 2.82298 -0.00125 0.00000 -0.01133 -0.01113 2.81185 R14 2.12221 0.00029 0.00000 0.00218 0.00218 2.12439 R15 2.12658 -0.00017 0.00000 -0.00011 -0.00011 2.12646 R16 2.08103 0.00067 0.00000 0.00101 0.00101 2.08204 R17 4.13642 0.00197 0.00000 0.05334 0.05331 4.18973 R18 2.81633 -0.00084 0.00000 0.00361 0.00355 2.81988 R19 2.66703 -0.00301 0.00000 -0.00173 -0.00190 2.66513 R20 2.30555 0.00001 0.00000 0.00028 0.00028 2.30584 R21 2.67496 -0.00430 0.00000 -0.01202 -0.01178 2.66318 R22 2.07819 -0.00386 0.00000 -0.02174 -0.02165 2.05654 R23 2.81834 -0.00364 0.00000 0.00502 0.00520 2.82354 R24 2.06566 -0.00137 0.00000 0.00227 0.00219 2.06785 R25 2.65818 0.00269 0.00000 -0.00015 -0.00020 2.65798 R26 2.30626 0.00051 0.00000 -0.00035 -0.00035 2.30591 A1 2.05625 -0.00054 0.00000 0.00668 0.00626 2.06251 A2 2.10499 0.00069 0.00000 0.00031 0.00048 2.10546 A3 2.10739 -0.00002 0.00000 -0.00471 -0.00454 2.10285 A4 2.06226 0.00224 0.00000 -0.01146 -0.01218 2.05008 A5 2.10587 -0.00119 0.00000 0.00405 0.00442 2.11029 A6 2.10068 -0.00079 0.00000 0.00481 0.00509 2.10577 A7 2.12433 -0.00188 0.00000 -0.01618 -0.01775 2.10658 A8 2.08430 0.00136 0.00000 0.00729 0.00750 2.09180 A9 2.02432 0.00026 0.00000 -0.00346 -0.00295 2.02137 A10 1.98285 -0.00264 0.00000 0.00166 0.00005 1.98290 A11 1.86356 0.00177 0.00000 0.00968 0.00977 1.87333 A12 1.90092 0.00147 0.00000 -0.00958 -0.00915 1.89177 A13 1.89880 0.00239 0.00000 0.00695 0.00784 1.90665 A14 1.92240 -0.00006 0.00000 -0.01458 -0.01430 1.90810 A15 1.89258 -0.00296 0.00000 0.00711 0.00680 1.89938 A16 1.95257 0.00560 0.00000 0.01123 0.00984 1.96241 A17 1.91991 -0.00142 0.00000 0.00390 0.00437 1.92429 A18 1.92383 -0.00198 0.00000 -0.00383 -0.00367 1.92016 A19 1.93044 -0.00112 0.00000 -0.01089 -0.01042 1.92002 A20 1.88223 -0.00293 0.00000 0.01395 0.01429 1.89652 A21 1.85187 0.00157 0.00000 -0.01568 -0.01583 1.83604 A22 2.06161 -0.00204 0.00000 0.01388 0.01306 2.07467 A23 2.10197 0.00143 0.00000 0.00081 0.00066 2.10264 A24 2.03462 0.00031 0.00000 0.00395 0.00383 2.03845 A25 2.14064 -0.00309 0.00000 -0.07690 -0.07695 2.06369 A26 1.90462 -0.00041 0.00000 0.00083 0.00062 1.90524 A27 2.35149 0.00050 0.00000 -0.00279 -0.00281 2.34868 A28 2.02706 -0.00009 0.00000 0.00185 0.00181 2.02888 A29 1.86175 0.00188 0.00000 0.00154 0.00151 1.86326 A30 2.10336 -0.00207 0.00000 -0.03781 -0.03857 2.06480 A31 2.17659 0.00032 0.00000 0.05312 0.05344 2.23003 A32 1.86858 -0.00082 0.00000 0.00006 -0.00019 1.86839 A33 2.20881 0.00002 0.00000 0.00676 0.00657 2.21537 A34 2.09407 0.00073 0.00000 -0.01148 -0.01108 2.08298 A35 1.53470 -0.00104 0.00000 0.03821 0.03820 1.57290 A36 1.42670 0.00020 0.00000 -0.01572 -0.01541 1.41130 A37 1.73073 0.00045 0.00000 -0.00422 -0.00442 1.72631 A38 1.90197 0.00095 0.00000 0.00013 -0.00009 1.90188 A39 2.35498 -0.00092 0.00000 -0.00542 -0.00531 2.34968 A40 2.02599 -0.00001 0.00000 0.00475 0.00456 2.03055 A41 1.88689 -0.00159 0.00000 -0.00235 -0.00253 1.88436 D1 0.03146 -0.00092 0.00000 0.03853 0.03848 0.06994 D2 2.99231 0.00062 0.00000 0.02286 0.02311 3.01542 D3 -2.92900 -0.00173 0.00000 0.02499 0.02483 -2.90417 D4 0.03185 -0.00019 0.00000 0.00932 0.00946 0.04132 D5 0.63778 -0.00100 0.00000 -0.03236 -0.03247 0.60530 D6 -2.94955 -0.00167 0.00000 0.01486 0.01482 -2.93473 D7 -2.68522 -0.00012 0.00000 -0.01825 -0.01830 -2.70352 D8 0.01064 -0.00079 0.00000 0.02897 0.02899 0.03963 D9 -0.52838 0.00057 0.00000 -0.07777 -0.07724 -0.60562 D10 2.96188 0.00139 0.00000 -0.03576 -0.03523 2.92665 D11 2.79340 -0.00092 0.00000 -0.06207 -0.06185 2.73155 D12 0.00047 -0.00011 0.00000 -0.02006 -0.01983 -0.01937 D13 0.32999 0.00079 0.00000 0.11144 0.11125 0.44124 D14 2.42319 0.00338 0.00000 0.12765 0.12780 2.55098 D15 -1.81969 0.00161 0.00000 0.13630 0.13630 -1.68339 D16 3.13418 0.00023 0.00000 0.07293 0.07298 -3.07603 D17 -1.05582 0.00282 0.00000 0.08915 0.08953 -0.96629 D18 0.98449 0.00105 0.00000 0.09779 0.09803 1.08252 D19 0.29433 -0.00111 0.00000 -0.09867 -0.09881 0.19553 D20 2.44718 0.00035 0.00000 -0.10200 -0.10213 2.34505 D21 -1.79987 0.00025 0.00000 -0.12106 -0.12097 -1.92084 D22 -1.77876 -0.00332 0.00000 -0.11667 -0.11665 -1.89540 D23 0.37408 -0.00186 0.00000 -0.12000 -0.11996 0.25412 D24 2.41022 -0.00196 0.00000 -0.13906 -0.13880 2.27141 D25 2.43221 -0.00113 0.00000 -0.12094 -0.12116 2.31104 D26 -1.69814 0.00034 0.00000 -0.12426 -0.12448 -1.82262 D27 0.33800 0.00023 0.00000 -0.14333 -0.14332 0.19468 D28 -0.53875 0.00236 0.00000 -0.03841 -0.03792 -0.57667 D29 1.60775 0.00163 0.00000 -0.02655 -0.02721 1.58054 D30 -2.58458 0.00121 0.00000 -0.03595 -0.03592 -2.62050 D31 -0.78508 0.00085 0.00000 0.06661 0.06676 -0.71832 D32 2.78515 0.00118 0.00000 0.02214 0.02211 2.80726 D33 -2.93196 -0.00048 0.00000 0.06149 0.06173 -2.87023 D34 0.63826 -0.00016 0.00000 0.01702 0.01708 0.65534 D35 1.33332 -0.00009 0.00000 0.07813 0.07819 1.41151 D36 -1.37964 0.00024 0.00000 0.03365 0.03354 -1.34610 D37 -0.15237 0.00113 0.00000 0.06094 0.06003 -0.09234 D38 -2.06372 0.00001 0.00000 0.06577 0.06544 -1.99828 D39 2.20796 0.00003 0.00000 0.06231 0.06198 2.26994 D40 -0.03772 0.00018 0.00000 0.02361 0.02354 -0.01418 D41 2.58111 0.00063 0.00000 0.07084 0.07000 2.65110 D42 3.10960 -0.00029 0.00000 0.04949 0.04976 -3.12383 D43 -0.55475 0.00017 0.00000 0.09673 0.09621 -0.45855 D44 0.01767 -0.00044 0.00000 -0.03888 -0.03887 -0.02120 D45 -3.12846 -0.00007 0.00000 -0.05938 -0.05970 3.09503 D46 0.04124 0.00009 0.00000 0.00011 0.00027 0.04151 D47 2.68431 0.00010 0.00000 -0.01332 -0.01308 2.67123 D48 -2.54970 0.00048 0.00000 -0.01395 -0.01438 -2.56409 D49 0.09337 0.00050 0.00000 -0.02738 -0.02773 0.06564 D50 -1.43775 -0.00007 0.00000 -0.02083 -0.02127 -1.45901 D51 -0.03206 -0.00032 0.00000 -0.02398 -0.02417 -0.05623 D52 3.08442 0.00049 0.00000 -0.05254 -0.05257 3.03185 D53 2.16324 0.00011 0.00000 -0.01438 -0.01482 2.14841 D54 -2.71426 -0.00014 0.00000 -0.01753 -0.01772 -2.73199 D55 0.40222 0.00068 0.00000 -0.04609 -0.04613 0.35609 D56 1.49048 -0.00076 0.00000 0.07408 0.07435 1.56483 D57 0.00825 0.00046 0.00000 0.03877 0.03885 0.04710 D58 -3.11355 -0.00017 0.00000 0.06143 0.06155 -3.05201 Item Value Threshold Converged? Maximum Force 0.008761 0.000450 NO RMS Force 0.001770 0.000300 NO Maximum Displacement 0.184440 0.001800 NO RMS Displacement 0.043091 0.001200 NO Predicted change in Energy=-1.608342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193648 0.695493 -1.353314 2 6 0 -1.162995 -0.696140 -1.375740 3 6 0 0.010723 -1.321059 -0.951118 4 6 0 1.342572 -0.702357 -1.217311 5 6 0 1.289642 0.805734 -1.387156 6 6 0 -0.026496 1.375982 -0.991375 7 1 0 -2.144815 1.236672 -1.458904 8 1 0 -2.080815 -1.278507 -1.537628 9 1 0 0.015543 -2.406181 -0.757955 10 1 0 2.006138 -0.953108 -0.350779 11 1 0 2.113093 1.292961 -0.796974 12 1 0 -0.054317 2.455267 -0.771685 13 1 0 1.769401 -1.166333 -2.146822 14 1 0 1.493131 1.079978 -2.459363 15 6 0 1.151078 1.149732 1.552281 16 6 0 -0.198118 0.733503 1.069440 17 6 0 -0.224429 -0.675178 1.101587 18 6 0 1.086630 -1.125240 1.659311 19 1 0 -1.031192 1.419179 1.211488 20 1 0 -1.105101 -1.313815 1.219749 21 8 0 1.899798 0.000744 1.881310 22 8 0 1.700325 2.223296 1.738465 23 8 0 1.553185 -2.203521 1.988866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392152 0.000000 3 C 2.383013 1.395865 0.000000 4 C 2.899120 2.510578 1.492472 0.000000 5 C 2.485966 2.875966 2.519724 1.518547 0.000000 6 C 1.398681 2.394380 2.697598 2.498977 1.487967 7 H 1.099428 2.169481 3.383220 3.997508 3.462131 8 H 2.172030 1.098978 2.172633 3.486277 3.965688 9 H 3.381860 2.166760 1.102191 2.207948 3.512210 10 H 3.736522 3.340655 2.116005 1.119855 2.163555 11 H 3.406027 3.876112 3.358098 2.179834 1.124178 12 H 2.175585 3.394910 3.781145 3.481446 2.214947 13 H 3.588274 3.068321 2.132275 1.123141 2.167097 14 H 2.930863 3.373995 3.199581 2.177631 1.125276 15 C 3.761190 4.163590 3.697597 3.337296 2.962739 16 C 2.619592 2.992285 2.889202 3.108802 2.872892 17 C 2.973998 2.649244 2.164730 2.798843 3.267928 18 C 4.194120 3.802166 2.830240 2.918783 3.612594 19 H 2.669892 3.344502 3.642987 4.004340 3.537730 20 H 3.265855 2.668601 2.440856 3.507741 4.125922 21 O 4.529335 4.524900 3.652180 3.225881 3.420989 22 O 4.502040 5.140037 4.759314 4.174212 3.456537 23 O 5.207643 4.579345 3.435322 3.546467 4.530187 6 7 8 9 10 6 C 0.000000 7 H 2.173767 0.000000 8 H 3.400725 2.517224 0.000000 9 H 3.789592 4.292884 2.504846 0.000000 10 H 3.156996 4.822187 4.268217 2.497935 0.000000 11 H 2.150006 4.309420 4.974925 4.252633 2.292456 12 H 1.101768 2.515437 4.316761 4.861969 4.004954 13 H 3.320191 4.644217 3.899725 2.557771 1.824083 14 H 2.133512 3.776258 4.380084 4.151068 2.973675 15 C 2.812127 4.465165 5.088124 4.389891 2.962212 16 C 2.165454 3.230376 3.793354 3.639043 3.117759 17 C 2.937163 3.728158 3.282626 2.551833 2.676199 18 C 3.810682 5.073867 4.502956 2.937892 2.217111 19 H 2.421546 2.899044 3.992099 4.428062 4.158581 20 H 3.645198 3.842026 2.925131 2.521987 3.503780 21 O 3.722124 5.389197 5.401009 4.038493 2.429684 22 O 3.339444 5.097225 6.106753 5.522922 3.814185 23 O 4.918341 6.115329 5.147598 3.154432 2.691215 11 12 13 14 15 11 H 0.000000 12 H 2.459524 0.000000 13 H 2.826365 4.281697 0.000000 14 H 1.786967 2.671006 2.284714 0.000000 15 C 2.542634 2.925443 4.407929 4.026805 0.000000 16 C 3.022943 2.524854 4.221948 3.928462 1.492217 17 C 3.597515 3.652091 3.843013 4.325616 2.329257 18 C 3.596478 4.475660 3.867106 4.689531 2.278400 19 H 3.733146 2.441463 5.080004 4.467932 2.225094 20 H 4.606433 4.390437 4.429256 5.100678 3.357080 21 O 2.981363 4.108726 4.195822 4.491277 1.410324 22 O 2.732097 3.071390 5.156531 4.355671 1.220196 23 O 4.505529 5.648806 4.269242 5.529170 3.405378 16 17 18 19 20 16 C 0.000000 17 C 1.409293 0.000000 18 C 2.335262 1.494151 0.000000 19 H 1.088275 2.247059 3.340626 0.000000 20 H 2.244264 1.094259 2.243315 2.734006 0.000000 21 O 2.365865 2.361605 1.406544 3.324353 3.345915 22 O 2.504230 3.537152 3.405229 2.895772 4.544298 23 O 3.540977 2.506593 1.220234 4.517442 2.906820 21 22 23 21 O 0.000000 22 O 2.236053 0.000000 23 O 2.233941 4.436335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343532 0.475468 -0.729777 2 6 0 2.259517 -0.907048 -0.589504 3 6 0 1.256601 -1.410019 0.240928 4 6 0 0.843492 -0.671259 1.470175 5 6 0 1.111069 0.821936 1.401190 6 6 0 1.479874 1.270121 0.031096 7 1 0 2.953964 0.921507 -1.528003 8 1 0 2.830473 -1.576988 -1.247487 9 1 0 1.020225 -2.486457 0.225646 10 1 0 -0.254195 -0.843442 1.609856 11 1 0 0.215106 1.395077 1.765246 12 1 0 1.373649 2.345212 -0.185211 13 1 0 1.393240 -1.107262 2.347173 14 1 0 1.943705 1.097034 2.106374 15 6 0 -1.316789 1.198499 -0.254566 16 6 0 -0.239852 0.647516 -1.128256 17 6 0 -0.342635 -0.756530 -1.063469 18 6 0 -1.518819 -1.070197 -0.197045 19 1 0 0.107029 1.252652 -1.963616 20 1 0 -0.034311 -1.474408 -1.829622 21 8 0 -2.053647 0.131773 0.300546 22 8 0 -1.689402 2.322499 0.039821 23 8 0 -2.107554 -2.093504 0.111509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253277 0.8788807 0.6753171 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8755997195 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.478965095684E-01 A.U. after 15 cycles Convg = 0.5595D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411539 0.005332622 -0.001319794 2 6 0.001090698 -0.001820771 0.002755685 3 6 -0.000675798 -0.002333606 -0.000839010 4 6 -0.004889257 -0.001038048 0.000251285 5 6 0.001577326 0.002626076 0.002680153 6 6 -0.004896293 -0.000045031 0.000883745 7 1 -0.000138091 -0.000046160 -0.000706688 8 1 -0.000277587 0.000140151 -0.000353859 9 1 0.000699538 -0.000418179 -0.000361471 10 1 0.008320446 -0.001906356 -0.003995583 11 1 0.000097544 -0.000822003 0.001759575 12 1 0.000559687 0.000421668 -0.001642354 13 1 0.000816429 -0.000766878 0.000850044 14 1 -0.002323625 -0.000518953 -0.000662220 15 6 -0.001524420 -0.001413254 0.001729336 16 6 0.008128575 0.001914740 -0.000285897 17 6 0.000786177 -0.003872012 -0.000944105 18 6 -0.006700118 0.000872866 0.003199053 19 1 -0.004529039 -0.000311434 -0.000822884 20 1 0.000221846 0.001941144 -0.000279125 21 8 0.001540887 0.002590849 0.000697398 22 8 0.000936057 -0.000065740 -0.000872324 23 8 0.000767480 -0.000461692 -0.001720962 ------------------------------------------------------------------- Cartesian Forces: Max 0.008320446 RMS 0.002439190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003745000 RMS 0.001493246 Search for a saddle point. Step number 16 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18896 0.00340 0.01113 0.01623 0.02141 Eigenvalues --- 0.02235 0.02574 0.02702 0.03126 0.03714 Eigenvalues --- 0.03950 0.04149 0.04613 0.04942 0.04993 Eigenvalues --- 0.05485 0.05615 0.06600 0.06695 0.07855 Eigenvalues --- 0.08411 0.08745 0.08976 0.09655 0.10423 Eigenvalues --- 0.10744 0.10923 0.11420 0.13052 0.15830 Eigenvalues --- 0.16968 0.17402 0.18751 0.21762 0.23339 Eigenvalues --- 0.23731 0.27296 0.31350 0.31690 0.31919 Eigenvalues --- 0.33094 0.34353 0.34723 0.35436 0.36256 Eigenvalues --- 0.36762 0.37297 0.38756 0.39357 0.40018 Eigenvalues --- 0.42020 0.42492 0.47129 0.49139 0.53521 Eigenvalues --- 0.63533 0.71254 0.72790 0.86653 1.15345 Eigenvalues --- 1.21059 1.25836 1.85100 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R4 D5 1 -0.27353 0.26116 -0.23145 0.22200 -0.22159 R1 D9 D13 D41 D31 1 0.21411 0.20713 -0.20521 0.20348 0.20072 RFO step: Lambda0=2.566555483D-06 Lambda=-1.59391929D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02941871 RMS(Int)= 0.00062915 Iteration 2 RMS(Cart)= 0.00100980 RMS(Int)= 0.00020092 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00020092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63079 0.00374 0.00000 0.00409 0.00411 2.63490 R2 2.64312 -0.00221 0.00000 -0.00413 -0.00394 2.63918 R3 2.07762 0.00016 0.00000 -0.00066 -0.00066 2.07696 R4 5.04536 -0.00021 0.00000 0.01328 0.01288 5.05825 R5 2.63780 0.00202 0.00000 0.00066 0.00050 2.63830 R6 2.07677 0.00021 0.00000 0.00193 0.00193 2.07869 R7 5.04293 -0.00156 0.00000 -0.00672 -0.00628 5.03664 R8 2.82036 0.00098 0.00000 0.00033 0.00035 2.82071 R9 2.08284 0.00035 0.00000 -0.00011 -0.00011 2.08273 R10 2.86964 0.00308 0.00000 0.00790 0.00779 2.87743 R11 2.11622 0.00374 0.00000 0.00282 0.00274 2.11896 R12 2.12243 -0.00008 0.00000 0.00080 0.00080 2.12323 R13 2.81185 0.00202 0.00000 0.00229 0.00226 2.81411 R14 2.12439 0.00064 0.00000 0.00002 0.00002 2.12441 R15 2.12646 0.00008 0.00000 -0.00043 -0.00043 2.12604 R16 2.08204 0.00007 0.00000 0.00076 0.00076 2.08280 R17 4.18973 0.00226 0.00000 0.03126 0.03120 4.22094 R18 2.81988 -0.00118 0.00000 -0.00846 -0.00862 2.81126 R19 2.66513 -0.00142 0.00000 0.00201 0.00181 2.66694 R20 2.30584 0.00023 0.00000 0.00069 0.00069 2.30653 R21 2.66318 0.00137 0.00000 0.00395 0.00417 2.66734 R22 2.05654 0.00322 0.00000 0.01291 0.01301 2.06955 R23 2.82354 -0.00314 0.00000 -0.00606 -0.00577 2.81777 R24 2.06785 -0.00099 0.00000 -0.00088 -0.00098 2.06687 R25 2.65798 0.00268 0.00000 0.00108 0.00110 2.65909 R26 2.30591 0.00024 0.00000 0.00052 0.00052 2.30643 A1 2.06251 -0.00112 0.00000 0.00153 0.00145 2.06396 A2 2.10546 0.00045 0.00000 -0.00133 -0.00127 2.10420 A3 2.10285 0.00068 0.00000 -0.00060 -0.00059 2.10226 A4 2.05008 0.00256 0.00000 0.01370 0.01356 2.06364 A5 2.11029 -0.00160 0.00000 -0.00802 -0.00806 2.10223 A6 2.10577 -0.00075 0.00000 -0.00177 -0.00180 2.10396 A7 2.10658 -0.00117 0.00000 -0.01698 -0.01707 2.08950 A8 2.09180 0.00113 0.00000 0.01933 0.01936 2.11116 A9 2.02137 -0.00021 0.00000 -0.00114 -0.00105 2.02032 A10 1.98290 -0.00230 0.00000 0.00583 0.00554 1.98844 A11 1.87333 0.00324 0.00000 0.01569 0.01525 1.88858 A12 1.89177 -0.00048 0.00000 -0.00951 -0.00925 1.88252 A13 1.90665 0.00002 0.00000 -0.00464 -0.00405 1.90260 A14 1.90810 0.00188 0.00000 -0.00273 -0.00282 1.90528 A15 1.89938 -0.00243 0.00000 -0.00484 -0.00498 1.89440 A16 1.96241 0.00341 0.00000 0.01006 0.00957 1.97198 A17 1.92429 -0.00181 0.00000 -0.00872 -0.00859 1.91569 A18 1.92016 -0.00076 0.00000 -0.00762 -0.00745 1.91272 A19 1.92002 0.00035 0.00000 -0.00260 -0.00233 1.91769 A20 1.89652 -0.00308 0.00000 -0.00707 -0.00698 1.88954 A21 1.83604 0.00173 0.00000 0.01624 0.01617 1.85221 A22 2.07467 -0.00147 0.00000 -0.00353 -0.00376 2.07091 A23 2.10264 0.00103 0.00000 0.00614 0.00618 2.10882 A24 2.03845 -0.00002 0.00000 -0.00680 -0.00668 2.03177 A25 2.06369 -0.00275 0.00000 -0.05204 -0.05224 2.01145 A26 1.90524 -0.00050 0.00000 -0.00039 -0.00062 1.90462 A27 2.34868 0.00088 0.00000 0.00630 0.00641 2.35509 A28 2.02888 -0.00035 0.00000 -0.00575 -0.00564 2.02323 A29 1.86326 0.00088 0.00000 0.00042 0.00048 1.86374 A30 2.06480 0.00224 0.00000 0.03018 0.03008 2.09488 A31 2.23003 -0.00313 0.00000 -0.02992 -0.02985 2.20019 A32 1.86839 -0.00052 0.00000 0.00085 0.00056 1.86895 A33 2.21537 -0.00041 0.00000 -0.01587 -0.01592 2.19945 A34 2.08298 0.00102 0.00000 0.00960 0.00983 2.09281 A35 1.57290 -0.00217 0.00000 0.02272 0.02271 1.59562 A36 1.41130 0.00048 0.00000 -0.00100 -0.00055 1.41075 A37 1.72631 0.00064 0.00000 -0.03024 -0.03054 1.69577 A38 1.90188 0.00012 0.00000 -0.00189 -0.00206 1.89982 A39 2.34968 0.00064 0.00000 0.00489 0.00522 2.35490 A40 2.03055 -0.00070 0.00000 -0.00251 -0.00273 2.02782 A41 1.88436 0.00002 0.00000 0.00004 -0.00006 1.88430 D1 0.06994 -0.00124 0.00000 -0.02224 -0.02243 0.04750 D2 3.01542 -0.00013 0.00000 -0.00019 -0.00024 3.01518 D3 -2.90417 -0.00141 0.00000 -0.01951 -0.01968 -2.92385 D4 0.04132 -0.00030 0.00000 0.00254 0.00252 0.04383 D5 0.60530 0.00020 0.00000 0.00205 0.00198 0.60728 D6 -2.93473 -0.00110 0.00000 -0.01134 -0.01143 -2.94615 D7 -2.70352 0.00035 0.00000 -0.00075 -0.00084 -2.70436 D8 0.03963 -0.00095 0.00000 -0.01414 -0.01424 0.02539 D9 -0.60562 0.00003 0.00000 0.00547 0.00569 -0.59992 D10 2.92665 0.00083 0.00000 0.00208 0.00227 2.92892 D11 2.73155 -0.00097 0.00000 -0.01577 -0.01579 2.71576 D12 -0.01937 -0.00017 0.00000 -0.01916 -0.01921 -0.03858 D13 0.44124 0.00024 0.00000 0.03270 0.03250 0.47374 D14 2.55098 0.00109 0.00000 0.04143 0.04172 2.59271 D15 -1.68339 -0.00029 0.00000 0.03917 0.03910 -1.64429 D16 -3.07603 -0.00023 0.00000 0.04054 0.04038 -3.03565 D17 -0.96629 0.00062 0.00000 0.04928 0.04961 -0.91668 D18 1.08252 -0.00076 0.00000 0.04702 0.04698 1.12950 D19 0.19553 -0.00088 0.00000 -0.05229 -0.05253 0.14299 D20 2.34505 0.00068 0.00000 -0.05491 -0.05511 2.28994 D21 -1.92084 0.00129 0.00000 -0.04471 -0.04481 -1.96565 D22 -1.89540 -0.00351 0.00000 -0.07278 -0.07277 -1.96818 D23 0.25412 -0.00196 0.00000 -0.07541 -0.07535 0.17877 D24 2.27141 -0.00135 0.00000 -0.06521 -0.06505 2.20637 D25 2.31104 -0.00169 0.00000 -0.06253 -0.06271 2.24833 D26 -1.82262 -0.00013 0.00000 -0.06516 -0.06529 -1.88790 D27 0.19468 0.00047 0.00000 -0.05496 -0.05499 0.13969 D28 -0.57667 -0.00250 0.00000 -0.05179 -0.05177 -0.62844 D29 1.58054 -0.00326 0.00000 -0.03766 -0.03781 1.54273 D30 -2.62050 -0.00241 0.00000 -0.04655 -0.04647 -2.66697 D31 -0.71832 -0.00018 0.00000 0.03808 0.03811 -0.68021 D32 2.80726 0.00082 0.00000 0.04808 0.04805 2.85530 D33 -2.87023 -0.00052 0.00000 0.04415 0.04418 -2.82605 D34 0.65534 0.00048 0.00000 0.05415 0.05412 0.70946 D35 1.41151 -0.00106 0.00000 0.03010 0.03004 1.44156 D36 -1.34610 -0.00006 0.00000 0.04010 0.03998 -1.30612 D37 -0.09234 -0.00154 0.00000 0.03184 0.03122 -0.06112 D38 -1.99828 -0.00201 0.00000 0.03755 0.03705 -1.96123 D39 2.26994 -0.00127 0.00000 0.03707 0.03647 2.30641 D40 -0.01418 0.00088 0.00000 0.02823 0.02812 0.01394 D41 2.65110 -0.00016 0.00000 0.01911 0.01906 2.67016 D42 -3.12383 -0.00035 0.00000 0.02168 0.02162 -3.10221 D43 -0.45855 -0.00138 0.00000 0.01255 0.01255 -0.44600 D44 -0.02120 -0.00081 0.00000 -0.03697 -0.03698 -0.05817 D45 3.09503 0.00019 0.00000 -0.03154 -0.03163 3.06340 D46 0.04151 -0.00052 0.00000 -0.00837 -0.00825 0.03326 D47 2.67123 -0.00004 0.00000 -0.01542 -0.01526 2.65598 D48 -2.56409 -0.00149 0.00000 -0.02129 -0.02103 -2.58511 D49 0.06564 -0.00101 0.00000 -0.02833 -0.02804 0.03760 D50 -1.45901 0.00034 0.00000 -0.02085 -0.02137 -1.48039 D51 -0.05623 0.00009 0.00000 -0.01389 -0.01402 -0.07025 D52 3.03185 0.00149 0.00000 -0.00191 -0.00210 3.02975 D53 2.14841 0.00036 0.00000 -0.00583 -0.00614 2.14228 D54 -2.73199 0.00010 0.00000 0.00112 0.00121 -2.73078 D55 0.35609 0.00150 0.00000 0.01311 0.01314 0.36923 D56 1.56483 -0.00167 0.00000 0.05597 0.05618 1.62101 D57 0.04710 0.00051 0.00000 0.03162 0.03167 0.07877 D58 -3.05201 -0.00064 0.00000 0.02185 0.02199 -3.03002 Item Value Threshold Converged? Maximum Force 0.003745 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.160825 0.001800 NO RMS Displacement 0.029867 0.001200 NO Predicted change in Energy=-8.684832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192867 0.688419 -1.361413 2 6 0 -1.161038 -0.705505 -1.371921 3 6 0 0.005803 -1.342816 -0.945904 4 6 0 1.333065 -0.717763 -1.221058 5 6 0 1.287105 0.798930 -1.347744 6 6 0 -0.036856 1.373302 -0.980561 7 1 0 -2.142505 1.226703 -1.489515 8 1 0 -2.080363 -1.282760 -1.549717 9 1 0 0.019109 -2.426466 -0.745355 10 1 0 2.029934 -0.993684 -0.387049 11 1 0 2.092517 1.258033 -0.711869 12 1 0 -0.062573 2.456707 -0.779670 13 1 0 1.728769 -1.155923 -2.177003 14 1 0 1.518573 1.096105 -2.407860 15 6 0 1.156010 1.166262 1.547397 16 6 0 -0.191057 0.754406 1.068964 17 6 0 -0.219813 -0.656518 1.097117 18 6 0 1.093621 -1.110700 1.637476 19 1 0 -1.049598 1.419640 1.209494 20 1 0 -1.109086 -1.279177 1.230366 21 8 0 1.916842 0.013134 1.835750 22 8 0 1.707606 2.235122 1.754881 23 8 0 1.566134 -2.188352 1.961571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394327 0.000000 3 C 2.394864 1.396128 0.000000 4 C 2.894370 2.498692 1.492657 0.000000 5 C 2.482470 2.873554 2.527902 1.522669 0.000000 6 C 1.396594 2.395493 2.716675 2.511389 1.489160 7 H 1.099078 2.170377 3.393107 3.991567 3.459091 8 H 2.169944 1.099997 2.172622 3.475447 3.964097 9 H 3.398665 2.178770 1.102131 2.207360 3.517650 10 H 3.763681 3.351913 2.128689 1.121307 2.165223 11 H 3.397074 3.857042 3.342688 2.177111 1.124189 12 H 2.177803 3.399554 3.803772 3.495695 2.211913 13 H 3.550034 3.033483 2.125828 1.123564 2.168914 14 H 2.934819 3.391059 3.220889 2.175553 1.125050 15 C 3.769181 4.170688 3.719543 3.353392 2.921294 16 C 2.629583 3.005016 2.914925 3.120004 2.833270 17 C 2.966489 2.642812 2.166990 2.790899 3.219701 18 C 4.178300 3.782082 2.812664 2.895332 3.549037 19 H 2.676709 3.345499 3.659341 4.019099 3.519222 20 H 3.255115 2.665276 2.446054 3.505534 4.087409 21 O 4.510892 4.503214 3.637069 3.196730 3.338963 22 O 4.529494 5.162683 4.794999 4.209041 3.444670 23 O 5.189424 4.555049 3.406314 3.513698 4.466909 6 7 8 9 10 6 C 0.000000 7 H 2.171240 0.000000 8 H 3.399195 2.510954 0.000000 9 H 3.807452 4.309524 2.522468 0.000000 10 H 3.197890 4.853328 4.281343 2.494928 0.000000 11 H 2.149352 4.305941 4.956869 4.227963 2.275885 12 H 1.102172 2.518513 4.318340 4.883976 4.054371 13 H 3.308457 4.597425 3.862520 2.566482 1.822349 14 H 2.129174 3.776759 4.398608 4.173826 2.951675 15 C 2.802920 4.484048 5.105284 4.411003 3.028397 16 C 2.146476 3.252235 3.817985 3.667952 3.179401 17 C 2.910393 3.732818 3.295384 2.566029 2.716209 18 C 3.781846 5.070902 4.501331 2.926381 2.233624 19 H 2.413324 2.918274 3.997335 4.444784 4.225706 20 H 3.615733 3.839941 2.944869 2.548052 3.542737 21 O 3.687627 5.385948 5.396144 4.026803 2.442808 22 O 3.356862 5.134820 6.135517 5.552712 3.888051 23 O 4.889897 6.109550 5.142585 3.126889 2.675511 11 12 13 14 15 11 H 0.000000 12 H 2.466948 0.000000 13 H 2.847124 4.267615 0.000000 14 H 1.797781 2.646178 2.273568 0.000000 15 C 2.447397 2.926676 4.426257 3.972459 0.000000 16 C 2.939339 2.516304 4.227456 3.889460 1.487653 17 C 3.504969 3.638574 3.842686 4.287020 2.327695 18 C 3.482544 4.461588 3.867261 4.627669 2.279597 19 H 3.686549 2.450816 5.081457 4.448081 2.245681 20 H 4.523271 4.369470 4.436077 5.077721 3.348334 21 O 2.840950 4.090177 4.183808 4.397689 1.411281 22 O 2.680992 3.099449 5.192239 4.319896 1.220561 23 O 4.393396 5.634151 4.268507 5.466429 3.404875 16 17 18 19 20 16 C 0.000000 17 C 1.411497 0.000000 18 C 2.335000 1.491100 0.000000 19 H 1.095161 2.238660 3.343527 0.000000 20 H 2.237027 1.093740 2.246340 2.699553 0.000000 21 O 2.362346 2.357818 1.407127 3.342187 3.345564 22 O 2.503582 3.536832 3.403716 2.926539 4.534222 23 O 3.541792 2.506672 1.220508 4.519433 2.918572 21 22 23 21 O 0.000000 22 O 2.233282 0.000000 23 O 2.232794 4.430559 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339650 0.548314 -0.696107 2 6 0 2.286422 -0.840348 -0.582386 3 6 0 1.293200 -1.399499 0.223862 4 6 0 0.854993 -0.686564 1.459874 5 6 0 1.036529 0.824009 1.398774 6 6 0 1.433790 1.307802 0.047579 7 1 0 2.962328 1.022370 -1.467803 8 1 0 2.899156 -1.477188 -1.237355 9 1 0 1.079927 -2.480367 0.193338 10 1 0 -0.228672 -0.917555 1.632035 11 1 0 0.089051 1.334162 1.724092 12 1 0 1.311436 2.386547 -0.142480 13 1 0 1.448671 -1.094842 2.321995 14 1 0 1.828782 1.138740 2.132952 15 6 0 -1.350202 1.174198 -0.248903 16 6 0 -0.252489 0.674634 -1.119865 17 6 0 -0.307581 -0.735132 -1.076892 18 6 0 -1.468811 -1.102081 -0.216500 19 1 0 0.097842 1.280733 -1.962059 20 1 0 0.022908 -1.416085 -1.866415 21 8 0 -2.030943 0.073653 0.314221 22 8 0 -1.780134 2.276932 0.049265 23 8 0 -2.026977 -2.146649 0.078400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262738 0.8861260 0.6777761 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3824580333 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.488783910570E-01 A.U. after 15 cycles Convg = 0.6155D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001688219 -0.000499038 -0.000899569 2 6 -0.001756192 -0.000223521 0.000770588 3 6 0.000953893 0.003927246 0.002099350 4 6 -0.003348725 0.000487850 -0.000303092 5 6 0.001092545 -0.000148750 0.001728293 6 6 0.000019826 -0.000401920 0.002756538 7 1 -0.000443435 -0.000139578 -0.000860253 8 1 0.000023461 0.000213562 0.000262696 9 1 -0.000543079 0.000258059 -0.000510478 10 1 0.006250137 -0.002073298 -0.004187419 11 1 0.000516021 -0.000147600 0.000106081 12 1 0.000035275 0.000184191 -0.001565444 13 1 0.001173890 -0.000616325 0.000689472 14 1 -0.001156510 -0.000038040 -0.000279620 15 6 0.001116006 -0.000080617 0.002406401 16 6 0.000091614 0.002729297 -0.003185788 17 6 -0.000163551 -0.005587495 -0.001030760 18 6 -0.004661853 0.000485435 0.002915521 19 1 0.000696381 -0.001393197 -0.000080519 20 1 0.000365031 0.000864872 -0.000299005 21 8 0.000934836 0.002712084 0.002227081 22 8 0.000167895 -0.000019085 -0.001086911 23 8 0.000324754 -0.000494131 -0.001673163 ------------------------------------------------------------------- Cartesian Forces: Max 0.006250137 RMS 0.001822917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002837523 RMS 0.001076070 Search for a saddle point. Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19046 0.00295 0.01108 0.01624 0.02152 Eigenvalues --- 0.02245 0.02599 0.02717 0.03137 0.03715 Eigenvalues --- 0.03951 0.04197 0.04606 0.04885 0.05007 Eigenvalues --- 0.05443 0.05592 0.06568 0.06701 0.07808 Eigenvalues --- 0.08443 0.08760 0.09034 0.09627 0.10381 Eigenvalues --- 0.10789 0.10921 0.11382 0.13157 0.15829 Eigenvalues --- 0.16841 0.17406 0.18748 0.21773 0.23321 Eigenvalues --- 0.23676 0.27283 0.31348 0.31656 0.31923 Eigenvalues --- 0.33091 0.34359 0.34722 0.35439 0.36244 Eigenvalues --- 0.36766 0.37302 0.38774 0.39354 0.40029 Eigenvalues --- 0.42018 0.42422 0.47087 0.49121 0.53493 Eigenvalues --- 0.63439 0.71214 0.72761 0.86632 1.15268 Eigenvalues --- 1.21036 1.25826 1.84128 Eigenvectors required to have negative eigenvalues: D48 D47 R21 D5 R4 1 -0.26354 0.26008 -0.23247 -0.22176 0.21925 R1 D13 D9 D41 D31 1 0.21466 -0.21328 0.20415 0.20263 0.19040 RFO step: Lambda0=8.505284283D-05 Lambda=-1.04932402D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03318075 RMS(Int)= 0.00080220 Iteration 2 RMS(Cart)= 0.00136793 RMS(Int)= 0.00022754 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00022754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63490 -0.00161 0.00000 -0.00117 -0.00102 2.63387 R2 2.63918 0.00162 0.00000 -0.00400 -0.00391 2.63527 R3 2.07696 0.00042 0.00000 0.00176 0.00176 2.07872 R4 5.05825 -0.00109 0.00000 0.02787 0.02756 5.08581 R5 2.63830 0.00160 0.00000 -0.00107 -0.00101 2.63729 R6 2.07869 -0.00017 0.00000 -0.00128 -0.00128 2.07741 R7 5.03664 -0.00140 0.00000 0.01086 0.01118 5.04782 R8 2.82071 0.00068 0.00000 -0.00656 -0.00659 2.81412 R9 2.08273 -0.00035 0.00000 -0.00068 -0.00068 2.08205 R10 2.87743 0.00013 0.00000 -0.00324 -0.00347 2.87396 R11 2.11896 0.00276 0.00000 0.00365 0.00360 2.12256 R12 2.12323 0.00007 0.00000 0.00234 0.00234 2.12557 R13 2.81411 0.00127 0.00000 -0.00138 -0.00145 2.81265 R14 2.12441 0.00037 0.00000 0.00086 0.00086 2.12527 R15 2.12604 0.00002 0.00000 0.00152 0.00152 2.12756 R16 2.08280 -0.00011 0.00000 -0.00030 -0.00030 2.08250 R17 4.22094 0.00284 0.00000 0.07744 0.07741 4.29835 R18 2.81126 0.00123 0.00000 -0.00026 -0.00038 2.81088 R19 2.66694 -0.00095 0.00000 -0.00320 -0.00337 2.66356 R20 2.30653 -0.00013 0.00000 0.00024 0.00024 2.30677 R21 2.66734 0.00234 0.00000 -0.00280 -0.00263 2.66471 R22 2.06955 -0.00113 0.00000 -0.00150 -0.00143 2.06813 R23 2.81777 -0.00209 0.00000 -0.00166 -0.00143 2.81634 R24 2.06687 -0.00051 0.00000 -0.00132 -0.00139 2.06548 R25 2.65909 0.00279 0.00000 0.00521 0.00522 2.66430 R26 2.30643 0.00012 0.00000 0.00003 0.00003 2.30645 A1 2.06396 -0.00134 0.00000 0.00350 0.00317 2.06713 A2 2.10420 0.00028 0.00000 -0.00365 -0.00352 2.10068 A3 2.10226 0.00103 0.00000 0.00209 0.00220 2.10447 A4 2.06364 0.00032 0.00000 -0.00934 -0.00939 2.05425 A5 2.10223 -0.00035 0.00000 0.00253 0.00257 2.10480 A6 2.10396 0.00012 0.00000 0.00571 0.00573 2.10969 A7 2.08950 0.00198 0.00000 0.00448 0.00401 2.09351 A8 2.11116 -0.00183 0.00000 -0.01462 -0.01449 2.09667 A9 2.02032 -0.00042 0.00000 0.01041 0.01072 2.03104 A10 1.98844 -0.00282 0.00000 -0.00204 -0.00286 1.98558 A11 1.88858 0.00172 0.00000 0.02401 0.02407 1.91265 A12 1.88252 0.00122 0.00000 0.00054 0.00083 1.88335 A13 1.90260 0.00153 0.00000 -0.00166 -0.00117 1.90142 A14 1.90528 0.00060 0.00000 0.00933 0.00943 1.91471 A15 1.89440 -0.00231 0.00000 -0.03208 -0.03225 1.86215 A16 1.97198 0.00152 0.00000 0.00365 0.00259 1.97457 A17 1.91569 -0.00063 0.00000 -0.00042 -0.00003 1.91566 A18 1.91272 -0.00030 0.00000 -0.00309 -0.00294 1.90978 A19 1.91769 0.00048 0.00000 0.00544 0.00568 1.92337 A20 1.88954 -0.00165 0.00000 -0.01205 -0.01165 1.87790 A21 1.85221 0.00050 0.00000 0.00648 0.00636 1.85857 A22 2.07091 0.00029 0.00000 0.01613 0.01570 2.08661 A23 2.10882 -0.00031 0.00000 -0.00768 -0.00748 2.10133 A24 2.03177 -0.00034 0.00000 -0.00358 -0.00340 2.02837 A25 2.01145 -0.00172 0.00000 -0.07041 -0.07040 1.94105 A26 1.90462 -0.00029 0.00000 -0.00120 -0.00126 1.90336 A27 2.35509 -0.00004 0.00000 0.00070 0.00071 2.35580 A28 2.02323 0.00035 0.00000 0.00067 0.00069 2.02392 A29 1.86374 0.00063 0.00000 0.00230 0.00235 1.86609 A30 2.09488 -0.00050 0.00000 0.00251 0.00219 2.09707 A31 2.20019 -0.00055 0.00000 0.00885 0.00873 2.20892 A32 1.86895 -0.00111 0.00000 -0.00040 -0.00057 1.86838 A33 2.19945 0.00062 0.00000 0.01479 0.01459 2.21404 A34 2.09281 0.00034 0.00000 -0.00031 -0.00039 2.09242 A35 1.59562 -0.00129 0.00000 0.03511 0.03516 1.63078 A36 1.41075 0.00138 0.00000 0.00004 0.00041 1.41116 A37 1.69577 0.00000 0.00000 -0.04633 -0.04657 1.64921 A38 1.89982 0.00125 0.00000 -0.00108 -0.00117 1.89865 A39 2.35490 -0.00117 0.00000 0.00309 0.00338 2.35827 A40 2.02782 -0.00006 0.00000 -0.00146 -0.00178 2.02605 A41 1.88430 -0.00046 0.00000 -0.00031 -0.00023 1.88406 D1 0.04750 -0.00124 0.00000 -0.01174 -0.01198 0.03552 D2 3.01518 -0.00066 0.00000 -0.01829 -0.01826 2.99692 D3 -2.92385 -0.00116 0.00000 -0.02479 -0.02498 -2.94882 D4 0.04383 -0.00058 0.00000 -0.03134 -0.03126 0.01258 D5 0.60728 0.00044 0.00000 -0.01765 -0.01777 0.58952 D6 -2.94615 -0.00062 0.00000 -0.00503 -0.00503 -2.95118 D7 -2.70436 0.00029 0.00000 -0.00519 -0.00532 -2.70968 D8 0.02539 -0.00078 0.00000 0.00742 0.00742 0.03281 D9 -0.59992 -0.00031 0.00000 -0.01060 -0.01031 -0.61023 D10 2.92892 0.00059 0.00000 -0.01373 -0.01338 2.91554 D11 2.71576 -0.00084 0.00000 -0.00371 -0.00368 2.71208 D12 -0.03858 0.00006 0.00000 -0.00684 -0.00675 -0.04533 D13 0.47374 0.00078 0.00000 0.06185 0.06185 0.53559 D14 2.59271 0.00212 0.00000 0.07570 0.07603 2.66874 D15 -1.64429 0.00096 0.00000 0.05092 0.05112 -1.59317 D16 -3.03565 -0.00042 0.00000 0.05949 0.05944 -2.97621 D17 -0.91668 0.00092 0.00000 0.07335 0.07363 -0.84306 D18 1.12950 -0.00023 0.00000 0.04857 0.04871 1.17821 D19 0.14299 -0.00071 0.00000 -0.08324 -0.08314 0.05986 D20 2.28994 0.00052 0.00000 -0.07393 -0.07395 2.21599 D21 -1.96565 0.00059 0.00000 -0.06813 -0.06798 -2.03363 D22 -1.96818 -0.00214 0.00000 -0.11145 -0.11130 -2.07948 D23 0.17877 -0.00091 0.00000 -0.10215 -0.10211 0.07666 D24 2.20637 -0.00084 0.00000 -0.09635 -0.09614 2.11023 D25 2.24833 -0.00059 0.00000 -0.07717 -0.07716 2.17117 D26 -1.88790 0.00064 0.00000 -0.06787 -0.06798 -1.95588 D27 0.13969 0.00071 0.00000 -0.06206 -0.06200 0.07769 D28 -0.62844 0.00238 0.00000 -0.03218 -0.03211 -0.66055 D29 1.54273 0.00098 0.00000 -0.02031 -0.02066 1.52207 D30 -2.66697 0.00125 0.00000 -0.02858 -0.02828 -2.69525 D31 -0.68021 -0.00016 0.00000 0.06744 0.06769 -0.61252 D32 2.85530 0.00086 0.00000 0.05660 0.05667 2.91197 D33 -2.82605 -0.00078 0.00000 0.06138 0.06164 -2.76441 D34 0.70946 0.00024 0.00000 0.05054 0.05062 0.76008 D35 1.44156 -0.00071 0.00000 0.05745 0.05755 1.49910 D36 -1.30612 0.00031 0.00000 0.04661 0.04653 -1.25959 D37 -0.06112 0.00173 0.00000 0.03876 0.03848 -0.02264 D38 -1.96123 0.00029 0.00000 0.04555 0.04515 -1.91609 D39 2.30641 0.00026 0.00000 0.04152 0.04088 2.34730 D40 0.01394 0.00051 0.00000 0.01779 0.01772 0.03166 D41 2.67016 -0.00038 0.00000 0.04482 0.04474 2.71490 D42 -3.10221 -0.00025 0.00000 0.00883 0.00882 -3.09339 D43 -0.44600 -0.00114 0.00000 0.03586 0.03584 -0.41015 D44 -0.05817 -0.00012 0.00000 -0.01732 -0.01729 -0.07546 D45 3.06340 0.00047 0.00000 -0.01025 -0.01028 3.05311 D46 0.03326 -0.00059 0.00000 -0.01087 -0.01075 0.02251 D47 2.65598 -0.00086 0.00000 0.01561 0.01587 2.67185 D48 -2.58511 0.00032 0.00000 -0.03755 -0.03748 -2.62260 D49 0.03760 0.00005 0.00000 -0.01107 -0.01086 0.02674 D50 -1.48039 -0.00046 0.00000 -0.01131 -0.01169 -1.49208 D51 -0.07025 0.00052 0.00000 0.00076 0.00065 -0.06960 D52 3.02975 0.00114 0.00000 0.01835 0.01819 3.04795 D53 2.14228 -0.00034 0.00000 -0.04123 -0.04142 2.10086 D54 -2.73078 0.00064 0.00000 -0.02915 -0.02908 -2.75986 D55 0.36923 0.00125 0.00000 -0.01157 -0.01154 0.35769 D56 1.62101 -0.00126 0.00000 0.04825 0.04847 1.66948 D57 0.07877 -0.00014 0.00000 0.01047 0.01054 0.08931 D58 -3.03002 -0.00059 0.00000 -0.00353 -0.00338 -3.03339 Item Value Threshold Converged? Maximum Force 0.002838 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.161747 0.001800 NO RMS Displacement 0.033511 0.001200 NO Predicted change in Energy=-5.588021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190859 0.686958 -1.376008 2 6 0 -1.168260 -0.706592 -1.363833 3 6 0 0.000410 -1.332675 -0.928041 4 6 0 1.325966 -0.723026 -1.226117 5 6 0 1.297399 0.795235 -1.309782 6 6 0 -0.037844 1.373168 -0.996047 7 1 0 -2.136343 1.226314 -1.534687 8 1 0 -2.090796 -1.282581 -1.524029 9 1 0 -0.002106 -2.410209 -0.698218 10 1 0 2.067299 -1.031039 -0.440522 11 1 0 2.078406 1.228445 -0.626277 12 1 0 -0.068542 2.460649 -0.820350 13 1 0 1.691672 -1.149738 -2.200468 14 1 0 1.571308 1.117909 -2.353048 15 6 0 1.147321 1.172909 1.541646 16 6 0 -0.203312 0.752043 1.082109 17 6 0 -0.225549 -0.657608 1.110197 18 6 0 1.102152 -1.105564 1.617801 19 1 0 -1.060527 1.420252 1.210179 20 1 0 -1.102420 -1.296970 1.240468 21 8 0 1.924862 0.025309 1.796849 22 8 0 1.693090 2.245027 1.748479 23 8 0 1.596006 -2.181118 1.916074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393787 0.000000 3 C 2.387198 1.395595 0.000000 4 C 2.888759 2.498080 1.489168 0.000000 5 C 2.491492 2.887539 2.521092 1.520833 0.000000 6 C 1.394524 2.395518 2.706967 2.511362 1.488391 7 H 1.100011 2.168525 3.388533 3.985314 3.467996 8 H 2.170457 1.099317 2.175053 3.475071 3.980337 9 H 3.385998 2.169164 1.101774 2.211117 3.512491 10 H 3.800294 3.380327 2.144922 1.123212 2.164170 11 H 3.397557 3.850870 3.311867 2.175825 1.124644 12 H 2.171250 3.396494 3.795478 3.499298 2.208832 13 H 3.515988 3.012565 2.124360 1.124804 2.175245 14 H 2.961400 3.436944 3.240946 2.172374 1.125855 15 C 3.770403 4.163682 3.700366 3.359612 2.880244 16 C 2.649872 3.006888 2.903146 3.137265 2.824030 17 C 2.986786 2.648004 2.158978 2.805324 3.207245 18 C 4.175395 3.768832 2.783294 2.878245 3.495983 19 H 2.691295 3.340750 3.643649 4.027968 3.507230 20 H 3.284773 2.671191 2.433092 3.508633 4.079243 21 O 4.495833 4.482521 3.601758 3.171278 3.261542 22 O 4.528483 5.156149 4.777958 4.218097 3.407555 23 O 5.179795 4.535767 3.369684 3.474524 4.399317 6 7 8 9 10 6 C 0.000000 7 H 2.171497 0.000000 8 H 3.397996 2.509331 0.000000 9 H 3.795250 4.298715 2.513193 0.000000 10 H 3.243523 4.895247 4.304302 2.500191 0.000000 11 H 2.153181 4.311534 4.949086 4.192077 2.267133 12 H 1.102010 2.511904 4.312360 4.872842 4.110713 13 H 3.287386 4.554403 3.844773 2.591221 1.803495 14 H 2.120372 3.798440 4.456527 4.202584 2.919201 15 C 2.807954 4.499903 5.090501 4.379145 3.103664 16 C 2.175295 3.287729 3.807132 3.634542 3.263964 17 C 2.931816 3.767718 3.287687 2.528222 2.793086 18 C 3.778347 5.085635 4.483007 2.878443 2.274589 19 H 2.432187 2.954536 3.980283 4.408477 4.303131 20 H 3.642108 3.890686 2.935905 2.491686 3.597716 21 O 3.670042 5.388407 5.372553 3.983756 2.478303 22 O 3.359866 5.146019 6.121366 5.525508 3.957823 23 O 4.876767 6.119540 5.121932 3.072616 2.664272 11 12 13 14 15 11 H 0.000000 12 H 2.483017 0.000000 13 H 2.878089 4.247113 0.000000 14 H 1.803082 2.615572 2.275959 0.000000 15 C 2.360062 2.952224 4.437840 3.918090 0.000000 16 C 2.889944 2.560635 4.240643 3.883740 1.487452 17 C 3.446845 3.670856 3.857257 4.286632 2.328457 18 C 3.381797 4.475822 3.863763 4.575104 2.280192 19 H 3.641739 2.487873 5.080547 4.440108 2.246251 20 H 4.469911 4.408579 4.434937 5.088596 3.354451 21 O 2.709732 4.093198 4.172967 4.305859 1.409498 22 O 2.611776 3.122295 5.207554 4.255320 1.220689 23 O 4.280347 5.639569 4.244857 5.395330 3.404557 16 17 18 19 20 16 C 0.000000 17 C 1.410106 0.000000 18 C 2.332789 1.490342 0.000000 19 H 1.094405 2.241581 3.350087 0.000000 20 H 2.243195 1.093003 2.244806 2.717713 0.000000 21 O 2.359687 2.358418 1.409887 3.347028 3.349988 22 O 2.503875 3.537495 3.404812 2.924454 4.540781 23 O 3.540689 2.507705 1.220522 4.530488 2.918846 21 22 23 21 O 0.000000 22 O 2.232310 0.000000 23 O 2.233983 4.430380 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349078 0.568903 -0.660947 2 6 0 2.291016 -0.821396 -0.581337 3 6 0 1.285277 -1.384707 0.205335 4 6 0 0.849503 -0.702788 1.455419 5 6 0 0.974485 0.811986 1.402772 6 6 0 1.432606 1.315299 0.079099 7 1 0 2.999371 1.056684 -1.402037 8 1 0 2.901795 -1.446050 -1.248611 9 1 0 1.064314 -2.461657 0.132818 10 1 0 -0.217434 -0.973062 1.679479 11 1 0 -0.008036 1.284381 1.679032 12 1 0 1.327994 2.398825 -0.092525 13 1 0 1.469620 -1.105264 2.303152 14 1 0 1.720940 1.153058 2.173501 15 6 0 -1.351235 1.170034 -0.258139 16 6 0 -0.255620 0.678154 -1.135746 17 6 0 -0.303765 -0.730719 -1.101734 18 6 0 -1.450205 -1.107800 -0.227318 19 1 0 0.108236 1.298296 -1.960824 20 1 0 0.035119 -1.417282 -1.881763 21 8 0 -2.009707 0.065417 0.318852 22 8 0 -1.788721 2.269428 0.041896 23 8 0 -1.992668 -2.156061 0.083422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252845 0.8929579 0.6824441 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8824358159 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.492707679178E-01 A.U. after 14 cycles Convg = 0.8846D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044941 0.003569340 -0.001546054 2 6 0.000905343 -0.001726025 0.002136943 3 6 -0.001782551 -0.000902747 0.000157794 4 6 0.000648019 -0.000791875 0.000089231 5 6 -0.000264854 0.000444979 -0.001034716 6 6 -0.001333779 0.000151381 0.001320778 7 1 0.000065509 -0.000053958 -0.000030500 8 1 0.000022809 -0.000065352 0.000036145 9 1 0.000960797 -0.000840751 -0.001420944 10 1 0.002961354 -0.001862387 -0.002303585 11 1 0.000512534 0.000318530 -0.001298647 12 1 0.000248286 0.000076165 -0.000265404 13 1 -0.000301712 0.000303858 -0.000295877 14 1 -0.000106806 -0.000006475 0.000043771 15 6 0.000031890 0.000105017 0.001848823 16 6 -0.001049765 0.000991566 -0.000608918 17 6 0.000638253 -0.001392496 0.000115976 18 6 -0.001545199 0.001482487 0.002047774 19 1 0.000581553 -0.001582835 -0.000614240 20 1 -0.000445700 0.001444173 0.000067252 21 8 0.000528096 -0.000052347 0.003442767 22 8 0.000056587 0.000366773 -0.000648602 23 8 -0.000285724 0.000022978 -0.001239766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569340 RMS 0.001173822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005197888 RMS 0.000943208 Search for a saddle point. Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19084 0.00342 0.01129 0.01624 0.02165 Eigenvalues --- 0.02241 0.02610 0.02814 0.03140 0.03715 Eigenvalues --- 0.03952 0.04230 0.04614 0.04891 0.05021 Eigenvalues --- 0.05414 0.05584 0.06549 0.06701 0.07787 Eigenvalues --- 0.08418 0.08762 0.09034 0.09611 0.10379 Eigenvalues --- 0.10770 0.10921 0.11401 0.13175 0.15823 Eigenvalues --- 0.16686 0.17379 0.18766 0.21769 0.23260 Eigenvalues --- 0.23615 0.27260 0.31346 0.31615 0.31936 Eigenvalues --- 0.33093 0.34373 0.34727 0.35443 0.36227 Eigenvalues --- 0.36764 0.37304 0.38778 0.39368 0.40061 Eigenvalues --- 0.42014 0.42314 0.47039 0.49107 0.53474 Eigenvalues --- 0.63394 0.71052 0.72742 0.86641 1.15273 Eigenvalues --- 1.21036 1.25824 1.83007 Eigenvectors required to have negative eigenvalues: D48 D47 R21 D5 R4 1 -0.26684 0.26134 -0.23202 -0.22291 0.22154 R1 D13 D41 D9 D31 1 0.21514 -0.21127 0.20527 0.20175 0.19325 RFO step: Lambda0=1.645250918D-05 Lambda=-5.42953670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01547275 RMS(Int)= 0.00023492 Iteration 2 RMS(Cart)= 0.00045602 RMS(Int)= 0.00005917 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63387 0.00300 0.00000 0.00547 0.00544 2.63931 R2 2.63527 -0.00016 0.00000 -0.00215 -0.00215 2.63311 R3 2.07872 -0.00008 0.00000 -0.00102 -0.00102 2.07770 R4 5.08581 0.00052 0.00000 0.02709 0.02701 5.11282 R5 2.63729 0.00053 0.00000 -0.00098 -0.00103 2.63626 R6 2.07741 0.00001 0.00000 0.00041 0.00041 2.07782 R7 5.04782 -0.00120 0.00000 0.00284 0.00297 5.05079 R8 2.81412 0.00065 0.00000 0.00415 0.00419 2.81831 R9 2.08205 0.00052 0.00000 0.00127 0.00127 2.08332 R10 2.87396 0.00177 0.00000 0.00455 0.00456 2.87852 R11 2.12256 0.00316 0.00000 -0.00682 -0.00687 2.11569 R12 2.12557 0.00004 0.00000 0.00130 0.00130 2.12688 R13 2.81265 0.00153 0.00000 0.00067 0.00067 2.81332 R14 2.12527 -0.00031 0.00000 -0.00103 -0.00103 2.12424 R15 2.12756 -0.00007 0.00000 -0.00020 -0.00020 2.12735 R16 2.08250 0.00003 0.00000 0.00002 0.00002 2.08252 R17 4.29835 0.00520 0.00000 0.05744 0.05739 4.35574 R18 2.81088 0.00103 0.00000 0.00125 0.00120 2.81208 R19 2.66356 0.00083 0.00000 0.00229 0.00225 2.66581 R20 2.30677 0.00024 0.00000 -0.00021 -0.00021 2.30656 R21 2.66471 -0.00083 0.00000 0.00122 0.00126 2.66597 R22 2.06813 -0.00162 0.00000 -0.00369 -0.00367 2.06446 R23 2.81634 -0.00104 0.00000 -0.00206 -0.00197 2.81437 R24 2.06548 -0.00021 0.00000 -0.00069 -0.00072 2.06476 R25 2.66430 0.00080 0.00000 -0.00545 -0.00543 2.65887 R26 2.30645 -0.00044 0.00000 -0.00018 -0.00018 2.30627 A1 2.06713 -0.00078 0.00000 -0.00230 -0.00238 2.06475 A2 2.10068 0.00041 0.00000 -0.00078 -0.00073 2.09994 A3 2.10447 0.00041 0.00000 0.00262 0.00265 2.10712 A4 2.05425 0.00109 0.00000 0.00629 0.00621 2.06046 A5 2.10480 -0.00037 0.00000 -0.00101 -0.00104 2.10376 A6 2.10969 -0.00064 0.00000 -0.00240 -0.00243 2.10726 A7 2.09351 -0.00032 0.00000 -0.00431 -0.00430 2.08921 A8 2.09667 0.00100 0.00000 0.01208 0.01205 2.10872 A9 2.03104 -0.00080 0.00000 -0.00850 -0.00849 2.02255 A10 1.98558 -0.00020 0.00000 0.00079 0.00073 1.98630 A11 1.91265 -0.00032 0.00000 0.00255 0.00237 1.91502 A12 1.88335 -0.00008 0.00000 -0.00997 -0.01005 1.87330 A13 1.90142 0.00099 0.00000 0.00984 0.00997 1.91139 A14 1.91471 -0.00072 0.00000 -0.01580 -0.01591 1.89881 A15 1.86215 0.00033 0.00000 0.01326 0.01334 1.87548 A16 1.97457 0.00067 0.00000 0.00189 0.00184 1.97641 A17 1.91566 -0.00007 0.00000 0.00294 0.00296 1.91861 A18 1.90978 -0.00011 0.00000 -0.00146 -0.00146 1.90832 A19 1.92337 -0.00007 0.00000 0.00042 0.00042 1.92379 A20 1.87790 -0.00015 0.00000 0.00209 0.00212 1.88002 A21 1.85857 -0.00032 0.00000 -0.00648 -0.00648 1.85209 A22 2.08661 -0.00017 0.00000 -0.00242 -0.00243 2.08417 A23 2.10133 0.00013 0.00000 0.00230 0.00231 2.10364 A24 2.02837 -0.00009 0.00000 0.00018 0.00020 2.02857 A25 1.94105 -0.00030 0.00000 -0.02150 -0.02173 1.91931 A26 1.90336 -0.00006 0.00000 -0.00033 -0.00035 1.90301 A27 2.35580 -0.00032 0.00000 0.00009 0.00009 2.35589 A28 2.02392 0.00039 0.00000 0.00033 0.00033 2.02425 A29 1.86609 -0.00012 0.00000 -0.00095 -0.00092 1.86517 A30 2.09707 0.00077 0.00000 -0.00010 -0.00013 2.09693 A31 2.20892 -0.00091 0.00000 -0.00059 -0.00060 2.20832 A32 1.86838 0.00048 0.00000 -0.00082 -0.00085 1.86753 A33 2.21404 -0.00129 0.00000 -0.01537 -0.01539 2.19866 A34 2.09242 0.00088 0.00000 0.01242 0.01244 2.10486 A35 1.63078 -0.00082 0.00000 0.00306 0.00297 1.63375 A36 1.41116 0.00312 0.00000 0.01420 0.01432 1.42548 A37 1.64921 -0.00072 0.00000 -0.02546 -0.02553 1.62368 A38 1.89865 0.00055 0.00000 0.00317 0.00312 1.90177 A39 2.35827 -0.00067 0.00000 -0.00165 -0.00169 2.35658 A40 2.02605 0.00011 0.00000 -0.00120 -0.00123 2.02481 A41 1.88406 -0.00078 0.00000 -0.00078 -0.00073 1.88334 D1 0.03552 -0.00005 0.00000 -0.02421 -0.02429 0.01123 D2 2.99692 0.00042 0.00000 -0.00668 -0.00669 2.99023 D3 -2.94882 -0.00036 0.00000 -0.02116 -0.02123 -2.97005 D4 0.01258 0.00012 0.00000 -0.00363 -0.00363 0.00895 D5 0.58952 -0.00023 0.00000 0.01665 0.01662 0.60613 D6 -2.95118 -0.00060 0.00000 0.01685 0.01685 -2.93433 D7 -2.70968 0.00007 0.00000 0.01327 0.01322 -2.69646 D8 0.03281 -0.00030 0.00000 0.01347 0.01345 0.04626 D9 -0.61023 0.00050 0.00000 0.01498 0.01502 -0.59522 D10 2.91554 0.00103 0.00000 0.01900 0.01907 2.93461 D11 2.71208 -0.00001 0.00000 -0.00275 -0.00277 2.70931 D12 -0.04533 0.00052 0.00000 0.00127 0.00128 -0.04405 D13 0.53559 -0.00104 0.00000 0.00368 0.00368 0.53927 D14 2.66874 -0.00013 0.00000 0.01889 0.01895 2.68769 D15 -1.59317 0.00006 0.00000 0.03048 0.03046 -1.56271 D16 -2.97621 -0.00117 0.00000 0.00417 0.00419 -2.97202 D17 -0.84306 -0.00026 0.00000 0.01938 0.01946 -0.82360 D18 1.17821 -0.00007 0.00000 0.03098 0.03097 1.20918 D19 0.05986 0.00057 0.00000 -0.01281 -0.01285 0.04701 D20 2.21599 0.00090 0.00000 -0.00870 -0.00875 2.20725 D21 -2.03363 0.00041 0.00000 -0.01568 -0.01572 -2.04935 D22 -2.07948 0.00038 0.00000 -0.02394 -0.02391 -2.10339 D23 0.07666 0.00071 0.00000 -0.01983 -0.01981 0.05685 D24 2.11023 0.00021 0.00000 -0.02681 -0.02679 2.08344 D25 2.17117 -0.00018 0.00000 -0.03662 -0.03657 2.13460 D26 -1.95588 0.00014 0.00000 -0.03251 -0.03247 -1.98835 D27 0.07769 -0.00035 0.00000 -0.03950 -0.03945 0.03824 D28 -0.66055 -0.00002 0.00000 -0.03670 -0.03673 -0.69728 D29 1.52207 0.00019 0.00000 -0.02736 -0.02737 1.49470 D30 -2.69525 0.00005 0.00000 -0.03352 -0.03344 -2.72868 D31 -0.61252 -0.00038 0.00000 0.00283 0.00286 -0.60967 D32 2.91197 -0.00008 0.00000 0.00213 0.00213 2.91410 D33 -2.76441 -0.00071 0.00000 -0.00268 -0.00266 -2.76706 D34 0.76008 -0.00041 0.00000 -0.00339 -0.00339 0.75670 D35 1.49910 -0.00020 0.00000 0.00363 0.00365 1.50275 D36 -1.25959 0.00010 0.00000 0.00292 0.00292 -1.25667 D37 -0.02264 0.00038 0.00000 0.02645 0.02627 0.00363 D38 -1.91609 -0.00032 0.00000 0.02356 0.02334 -1.89275 D39 2.34730 -0.00056 0.00000 0.02106 0.02106 2.36836 D40 0.03166 0.00095 0.00000 -0.00214 -0.00215 0.02951 D41 2.71490 0.00016 0.00000 -0.00547 -0.00547 2.70943 D42 -3.09339 0.00013 0.00000 -0.01006 -0.01007 -3.10346 D43 -0.41015 -0.00066 0.00000 -0.01338 -0.01339 -0.42354 D44 -0.07546 0.00001 0.00000 0.00322 0.00320 -0.07226 D45 3.05311 0.00065 0.00000 0.00945 0.00943 3.06255 D46 0.02251 -0.00142 0.00000 0.00018 0.00021 0.02272 D47 2.67185 -0.00090 0.00000 -0.00327 -0.00317 2.66868 D48 -2.62260 -0.00115 0.00000 0.00363 0.00365 -2.61895 D49 0.02674 -0.00064 0.00000 0.00018 0.00028 0.02702 D50 -1.49208 -0.00160 0.00000 -0.01447 -0.01462 -1.50670 D51 -0.06960 0.00143 0.00000 0.00159 0.00156 -0.06804 D52 3.04795 0.00043 0.00000 0.01934 0.01929 3.06724 D53 2.10086 -0.00136 0.00000 -0.00231 -0.00238 2.09847 D54 -2.75986 0.00168 0.00000 0.01375 0.01380 -2.74606 D55 0.35769 0.00068 0.00000 0.03150 0.03153 0.38922 D56 1.66948 -0.00078 0.00000 0.00464 0.00466 1.67414 D57 0.08931 -0.00087 0.00000 -0.00294 -0.00291 0.08640 D58 -3.03339 -0.00008 0.00000 -0.01687 -0.01684 -3.05023 Item Value Threshold Converged? Maximum Force 0.005198 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.050750 0.001800 NO RMS Displacement 0.015704 0.001200 NO Predicted change in Energy=-2.701195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188625 0.681884 -1.381825 2 6 0 -1.166882 -0.714470 -1.361916 3 6 0 0.000595 -1.346456 -0.933250 4 6 0 1.326056 -0.730889 -1.230663 5 6 0 1.296581 0.790667 -1.296051 6 6 0 -0.041059 1.366153 -0.986368 7 1 0 -2.131550 1.219852 -1.555942 8 1 0 -2.088911 -1.289982 -1.528131 9 1 0 0.010083 -2.426747 -0.713543 10 1 0 2.074796 -1.057894 -0.465216 11 1 0 2.073245 1.218963 -0.605433 12 1 0 -0.072897 2.451853 -0.800119 13 1 0 1.665212 -1.130119 -2.226818 14 1 0 1.581670 1.124850 -2.332560 15 6 0 1.149096 1.181460 1.543366 16 6 0 -0.203068 0.762000 1.084983 17 6 0 -0.226462 -0.648243 1.115660 18 6 0 1.100484 -1.094845 1.623370 19 1 0 -1.058043 1.429500 1.215140 20 1 0 -1.112763 -1.272650 1.251351 21 8 0 1.924188 0.031670 1.802705 22 8 0 1.699581 2.252950 1.740053 23 8 0 1.598004 -2.172404 1.907585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396665 0.000000 3 C 2.393664 1.395050 0.000000 4 C 2.888321 2.496445 1.491384 0.000000 5 C 2.489064 2.887633 2.525569 1.523246 0.000000 6 C 1.393384 2.395309 2.713449 2.515207 1.488747 7 H 1.099470 2.170215 3.394072 3.983245 3.464653 8 H 2.172596 1.099536 2.173272 3.473194 3.980517 9 H 3.398101 2.176587 1.102447 2.207970 3.513708 10 H 3.810108 3.380901 2.145841 1.119577 2.170964 11 H 3.395738 3.848227 3.314320 2.179708 1.124099 12 H 2.171640 3.396766 3.801352 3.503182 2.209289 13 H 3.484502 2.990248 2.119215 1.125494 2.166018 14 H 2.962205 3.446707 3.250419 2.173312 1.125747 15 C 3.777731 4.171207 3.720623 3.373963 2.869976 16 C 2.657608 3.015993 2.925804 3.151056 2.814088 17 C 2.988716 2.650879 2.176485 2.814672 3.194758 18 C 4.174684 3.767966 2.794525 2.885975 3.480895 19 H 2.705588 3.354052 3.666364 4.041430 3.501206 20 H 3.280179 2.672763 2.453058 3.521610 4.068351 21 O 4.500402 4.486231 3.617304 3.184428 3.251501 22 O 4.533884 5.161822 4.794666 4.227052 3.393908 23 O 5.170346 4.523251 3.362179 3.464177 4.374235 6 7 8 9 10 6 C 0.000000 7 H 2.171629 0.000000 8 H 3.397390 2.510351 0.000000 9 H 3.803043 4.312066 2.522215 0.000000 10 H 3.259516 4.906237 4.303500 2.489672 0.000000 11 H 2.153382 4.310889 4.946688 4.190409 2.281172 12 H 1.102020 2.515381 4.312266 4.880074 4.128326 13 H 3.268249 4.515290 3.821931 2.590502 1.810033 14 H 2.122194 3.794755 4.466731 4.207725 2.914536 15 C 2.801809 4.513293 5.101647 4.405694 3.147384 16 C 2.163733 3.301992 3.820392 3.667183 3.302090 17 C 2.917309 3.775791 3.296995 2.562228 2.821839 18 C 3.764355 5.090373 4.488015 2.902430 2.304961 19 H 2.425883 2.979138 3.997975 4.441998 4.338825 20 H 3.622046 3.889909 2.945962 2.540380 3.626742 21 O 3.663600 5.398268 5.380167 4.004886 2.520575 22 O 3.354044 5.158337 6.130748 5.547441 3.995709 23 O 4.856220 6.116616 5.116264 3.075141 2.664517 11 12 13 14 15 11 H 0.000000 12 H 2.482709 0.000000 13 H 2.883326 4.229305 0.000000 14 H 1.798186 2.616659 2.258993 0.000000 15 C 2.339400 2.932420 4.452422 3.900401 0.000000 16 C 2.871919 2.534987 4.247189 3.872538 1.488089 17 C 3.425971 3.647518 3.870762 4.278251 2.328713 18 C 3.356715 4.452998 3.891544 4.561576 2.278229 19 H 3.628191 2.465155 5.080831 4.432502 2.245154 20 H 4.450442 4.377417 4.453664 5.084526 3.350214 21 O 2.689054 4.076804 4.201652 4.291011 1.410688 22 O 2.590378 3.103823 5.213675 4.227611 1.220578 23 O 4.247645 5.613139 4.264290 5.371311 3.403318 16 17 18 19 20 16 C 0.000000 17 C 1.410771 0.000000 18 C 2.331734 1.489299 0.000000 19 H 1.092464 2.240187 3.346372 0.000000 20 H 2.234955 1.092623 2.251327 2.702946 0.000000 21 O 2.360874 2.357883 1.407013 3.345574 3.350868 22 O 2.504421 3.537857 3.402979 2.925422 4.536294 23 O 3.539952 2.505771 1.220425 4.528551 2.930606 21 22 23 21 O 0.000000 22 O 2.233485 0.000000 23 O 2.230547 4.429689 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343937 0.604210 -0.652710 2 6 0 2.302760 -0.790132 -0.583524 3 6 0 1.312877 -1.379070 0.203526 4 6 0 0.865065 -0.703689 1.455544 5 6 0 0.950006 0.816117 1.398507 6 6 0 1.404787 1.329882 0.077301 7 1 0 2.997970 1.104686 -1.381132 8 1 0 2.928814 -1.401258 -1.249527 9 1 0 1.111946 -2.461315 0.142177 10 1 0 -0.184371 -1.010850 1.695940 11 1 0 -0.044035 1.265843 1.669113 12 1 0 1.273956 2.410229 -0.096424 13 1 0 1.524359 -1.072637 2.289778 14 1 0 1.678931 1.178200 2.176240 15 6 0 -1.371947 1.155821 -0.253733 16 6 0 -0.268241 0.687067 -1.134932 17 6 0 -0.294647 -0.723219 -1.109034 18 6 0 -1.434608 -1.121487 -0.237323 19 1 0 0.082565 1.315877 -1.956523 20 1 0 0.056342 -1.386417 -1.903263 21 8 0 -2.014422 0.035743 0.314328 22 8 0 -1.821584 2.246313 0.060059 23 8 0 -1.949796 -2.181477 0.079600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246676 0.8934320 0.6823620 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8226484357 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.495092197627E-01 A.U. after 15 cycles Convg = 0.4466D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001545818 -0.000323081 -0.000290301 2 6 0.001396083 -0.000907832 0.000849010 3 6 -0.000529939 0.002014612 0.000619577 4 6 -0.002890130 0.001144491 -0.002597396 5 6 0.000223573 -0.000557244 -0.000224712 6 6 0.000222910 0.000821308 0.000816008 7 1 -0.000207530 0.000010220 0.000241188 8 1 -0.000071550 0.000215057 0.000348303 9 1 -0.000245523 0.000314489 -0.000595710 10 1 0.003803453 -0.001796441 -0.001018384 11 1 0.000802172 0.000038530 -0.001003420 12 1 0.000280039 0.000377345 -0.001122230 13 1 0.000726245 -0.000715079 0.000497033 14 1 -0.000500818 -0.000100731 -0.000191621 15 6 0.000483271 0.000016629 0.001569255 16 6 0.000297378 -0.001192428 -0.000644496 17 6 -0.000316244 0.000232640 0.001080360 18 6 -0.002217450 -0.000740989 -0.000173797 19 1 -0.000550036 -0.000723939 -0.000480245 20 1 0.000318431 0.000129985 -0.000601454 21 8 0.000710929 0.002619676 0.003548002 22 8 -0.000052417 0.000213545 -0.000238282 23 8 -0.000137031 -0.001090761 -0.000386687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803453 RMS 0.001126986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004869394 RMS 0.001275922 Search for a saddle point. Step number 19 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19072 -0.00088 0.01221 0.01632 0.02203 Eigenvalues --- 0.02274 0.02557 0.02826 0.03259 0.03727 Eigenvalues --- 0.03956 0.04385 0.04618 0.04914 0.05013 Eigenvalues --- 0.05427 0.05589 0.06496 0.06735 0.07784 Eigenvalues --- 0.08412 0.08797 0.09069 0.09633 0.10380 Eigenvalues --- 0.10806 0.10946 0.11410 0.13204 0.15820 Eigenvalues --- 0.16629 0.17354 0.18725 0.21775 0.23244 Eigenvalues --- 0.23601 0.27271 0.31346 0.31610 0.31938 Eigenvalues --- 0.33102 0.34391 0.34723 0.35443 0.36221 Eigenvalues --- 0.36764 0.37312 0.38772 0.39361 0.40048 Eigenvalues --- 0.42009 0.42287 0.47023 0.49085 0.53498 Eigenvalues --- 0.63338 0.71130 0.72738 0.86617 1.15220 Eigenvalues --- 1.21013 1.25832 1.82701 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R4 D5 1 -0.26676 0.25936 -0.23219 0.22986 -0.22032 R1 D13 D41 D9 D31 1 0.21581 -0.20824 0.20532 0.20418 0.19640 RFO step: Lambda0=1.208402719D-05 Lambda=-1.79846392D-03. 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)= 0.06457791 RMS(Int)= 0.00258732 Iteration 2 RMS(Cart)= 0.00426112 RMS(Int)= 0.00060861 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00060857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63931 0.00013 0.00000 -0.00470 -0.00422 2.63509 R2 2.63311 0.00076 0.00000 0.01056 0.01085 2.64396 R3 2.07770 0.00014 0.00000 0.00084 0.00084 2.07854 R4 5.11282 0.00037 0.00000 0.07957 0.07953 5.19235 R5 2.63626 -0.00057 0.00000 -0.00300 -0.00283 2.63343 R6 2.07782 -0.00011 0.00000 -0.00106 -0.00106 2.07676 R7 5.05079 -0.00099 0.00000 -0.00606 -0.00607 5.04472 R8 2.81831 -0.00029 0.00000 -0.00840 -0.00884 2.80947 R9 2.08332 -0.00043 0.00000 -0.00137 -0.00137 2.08196 R10 2.87852 0.00032 0.00000 -0.00453 -0.00500 2.87352 R11 2.11569 0.00457 0.00000 0.00458 0.00461 2.12030 R12 2.12688 0.00003 0.00000 0.00328 0.00328 2.13015 R13 2.81332 0.00049 0.00000 0.00547 0.00550 2.81883 R14 2.12424 -0.00005 0.00000 -0.00110 -0.00110 2.12314 R15 2.12735 0.00002 0.00000 0.00179 0.00179 2.12915 R16 2.08252 0.00017 0.00000 0.00184 0.00184 2.08435 R17 4.35574 0.00452 0.00000 0.21078 0.21083 4.56658 R18 2.81208 0.00133 0.00000 0.00414 0.00402 2.81610 R19 2.66581 0.00026 0.00000 -0.00233 -0.00242 2.66339 R20 2.30656 0.00013 0.00000 0.00016 0.00016 2.30672 R21 2.66597 -0.00176 0.00000 -0.00638 -0.00633 2.65964 R22 2.06446 -0.00016 0.00000 0.00036 0.00037 2.06483 R23 2.81437 -0.00155 0.00000 -0.00478 -0.00466 2.80971 R24 2.06476 -0.00018 0.00000 0.00136 0.00137 2.06612 R25 2.65887 0.00268 0.00000 0.00776 0.00780 2.66667 R26 2.30627 0.00082 0.00000 0.00113 0.00113 2.30740 A1 2.06475 -0.00068 0.00000 0.00048 -0.00016 2.06459 A2 2.09994 0.00039 0.00000 0.00504 0.00537 2.10532 A3 2.10712 0.00033 0.00000 -0.00414 -0.00383 2.10329 A4 2.06046 0.00076 0.00000 -0.00906 -0.00985 2.05061 A5 2.10376 -0.00051 0.00000 0.00160 0.00210 2.10586 A6 2.10726 -0.00023 0.00000 0.00683 0.00717 2.11443 A7 2.08921 0.00073 0.00000 -0.00818 -0.01010 2.07911 A8 2.10872 -0.00070 0.00000 0.00023 0.00099 2.10971 A9 2.02255 -0.00002 0.00000 0.00833 0.00948 2.03203 A10 1.98630 -0.00082 0.00000 0.00045 -0.00213 1.98418 A11 1.91502 -0.00060 0.00000 0.03928 0.04043 1.95546 A12 1.87330 0.00132 0.00000 -0.01486 -0.01434 1.85896 A13 1.91139 0.00175 0.00000 -0.01943 -0.01881 1.89258 A14 1.89881 -0.00111 0.00000 -0.00287 -0.00225 1.89655 A15 1.87548 -0.00057 0.00000 -0.00304 -0.00354 1.87194 A16 1.97641 0.00082 0.00000 -0.00328 -0.00591 1.97050 A17 1.91861 0.00003 0.00000 0.00877 0.00953 1.92814 A18 1.90832 -0.00062 0.00000 -0.00394 -0.00328 1.90504 A19 1.92379 -0.00008 0.00000 0.01363 0.01430 1.93809 A20 1.88002 -0.00015 0.00000 0.00093 0.00184 1.88185 A21 1.85209 -0.00008 0.00000 -0.01749 -0.01780 1.83429 A22 2.08417 -0.00009 0.00000 0.00627 0.00496 2.08913 A23 2.10364 0.00019 0.00000 -0.00608 -0.00555 2.09809 A24 2.02857 -0.00011 0.00000 -0.00704 -0.00641 2.02216 A25 1.91931 0.00058 0.00000 -0.12021 -0.11985 1.79946 A26 1.90301 -0.00003 0.00000 0.00394 0.00363 1.90664 A27 2.35589 -0.00023 0.00000 -0.00725 -0.00716 2.34873 A28 2.02425 0.00026 0.00000 0.00343 0.00352 2.02778 A29 1.86517 0.00031 0.00000 -0.00817 -0.00832 1.85686 A30 2.09693 0.00050 0.00000 0.00465 0.00475 2.10168 A31 2.20832 -0.00115 0.00000 -0.00571 -0.00573 2.20258 A32 1.86753 0.00056 0.00000 0.01404 0.01347 1.88100 A33 2.19866 -0.00041 0.00000 0.03589 0.03591 2.23457 A34 2.10486 -0.00001 0.00000 -0.02224 -0.02341 2.08144 A35 1.63375 -0.00123 0.00000 0.03888 0.03924 1.67299 A36 1.42548 0.00429 0.00000 0.05440 0.05485 1.48033 A37 1.62368 -0.00089 0.00000 -0.10108 -0.10120 1.52248 A38 1.90177 0.00048 0.00000 -0.00698 -0.00778 1.89399 A39 2.35658 -0.00144 0.00000 0.00387 0.00365 2.36023 A40 2.02481 0.00095 0.00000 0.00327 0.00387 2.02869 A41 1.88334 -0.00124 0.00000 0.00202 0.00180 1.88514 D1 0.01123 -0.00005 0.00000 -0.05720 -0.05703 -0.04580 D2 2.99023 0.00011 0.00000 -0.06088 -0.06029 2.92993 D3 -2.97005 -0.00039 0.00000 -0.06644 -0.06670 -3.03675 D4 0.00895 -0.00022 0.00000 -0.07012 -0.06996 -0.06101 D5 0.60613 -0.00088 0.00000 0.02350 0.02298 0.62911 D6 -2.93433 -0.00094 0.00000 0.00242 0.00207 -2.93227 D7 -2.69646 -0.00055 0.00000 0.03366 0.03351 -2.66295 D8 0.04626 -0.00060 0.00000 0.01258 0.01260 0.05886 D9 -0.59522 0.00041 0.00000 -0.01427 -0.01335 -0.60857 D10 2.93461 0.00038 0.00000 -0.01718 -0.01646 2.91815 D11 2.70931 0.00027 0.00000 -0.01007 -0.00957 2.69975 D12 -0.04405 0.00024 0.00000 -0.01298 -0.01268 -0.05672 D13 0.53927 -0.00068 0.00000 0.12111 0.12110 0.66037 D14 2.68769 0.00057 0.00000 0.12592 0.12602 2.81371 D15 -1.56271 0.00030 0.00000 0.13477 0.13501 -1.42770 D16 -2.97202 -0.00081 0.00000 0.12236 0.12248 -2.84954 D17 -0.82360 0.00044 0.00000 0.12716 0.12740 -0.69620 D18 1.20918 0.00017 0.00000 0.13601 0.13639 1.34557 D19 0.04701 0.00019 0.00000 -0.14225 -0.14189 -0.09487 D20 2.20725 0.00070 0.00000 -0.12016 -0.12014 2.08711 D21 -2.04935 0.00027 0.00000 -0.13853 -0.13810 -2.18745 D22 -2.10339 0.00022 0.00000 -0.17907 -0.17875 -2.28214 D23 0.05685 0.00074 0.00000 -0.15697 -0.15700 -0.10016 D24 2.08344 0.00031 0.00000 -0.17534 -0.17497 1.90847 D25 2.13460 0.00056 0.00000 -0.16281 -0.16288 1.97172 D26 -1.98835 0.00107 0.00000 -0.14071 -0.14113 -2.12948 D27 0.03824 0.00064 0.00000 -0.15908 -0.15910 -0.12086 D28 -0.69728 0.00487 0.00000 -0.01959 -0.01850 -0.71578 D29 1.49470 0.00464 0.00000 -0.00531 -0.00642 1.48828 D30 -2.72868 0.00395 0.00000 -0.02105 -0.02106 -2.74974 D31 -0.60967 0.00054 0.00000 0.08425 0.08434 -0.52533 D32 2.91410 0.00053 0.00000 0.10440 0.10433 3.01842 D33 -2.76706 -0.00003 0.00000 0.06479 0.06517 -2.70190 D34 0.75670 -0.00005 0.00000 0.08494 0.08515 0.84185 D35 1.50275 0.00018 0.00000 0.07788 0.07778 1.58053 D36 -1.25667 0.00017 0.00000 0.09802 0.09777 -1.15891 D37 0.00363 0.00237 0.00000 0.03434 0.03501 0.03864 D38 -1.89275 0.00164 0.00000 0.04564 0.04406 -1.84869 D39 2.36836 0.00061 0.00000 0.02915 0.02995 2.39831 D40 0.02951 0.00103 0.00000 0.01239 0.01230 0.04181 D41 2.70943 0.00004 0.00000 -0.00708 -0.00700 2.70243 D42 -3.10346 0.00049 0.00000 -0.00626 -0.00632 -3.10978 D43 -0.42354 -0.00050 0.00000 -0.02573 -0.02562 -0.44916 D44 -0.07226 0.00001 0.00000 0.02642 0.02636 -0.04590 D45 3.06255 0.00043 0.00000 0.04104 0.04109 3.10363 D46 0.02272 -0.00147 0.00000 -0.04360 -0.04376 -0.02104 D47 2.66868 -0.00114 0.00000 0.00502 0.00619 2.67487 D48 -2.61895 -0.00101 0.00000 -0.02601 -0.02655 -2.64550 D49 0.02702 -0.00068 0.00000 0.02261 0.02340 0.05041 D50 -1.50670 -0.00263 0.00000 -0.00869 -0.00880 -1.51550 D51 -0.06804 0.00150 0.00000 0.06187 0.06187 -0.00617 D52 3.06724 0.00019 0.00000 0.09536 0.09521 -3.12074 D53 2.09847 -0.00279 0.00000 -0.07325 -0.07262 2.02585 D54 -2.74606 0.00133 0.00000 -0.00268 -0.00195 -2.74800 D55 0.38922 0.00003 0.00000 0.03081 0.03139 0.42061 D56 1.67414 -0.00082 0.00000 0.00672 0.00685 1.68099 D57 0.08640 -0.00091 0.00000 -0.05430 -0.05393 0.03247 D58 -3.05023 0.00013 0.00000 -0.08066 -0.08011 -3.13034 Item Value Threshold Converged? Maximum Force 0.004869 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.238740 0.001800 NO RMS Displacement 0.065493 0.001200 NO Predicted change in Energy=-1.185756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172738 0.679311 -1.418910 2 6 0 -1.174092 -0.712312 -1.330464 3 6 0 -0.006247 -1.329832 -0.886850 4 6 0 1.308376 -0.742139 -1.256557 5 6 0 1.319991 0.778416 -1.254521 6 6 0 -0.027235 1.368871 -1.006744 7 1 0 -2.094254 1.225852 -1.667732 8 1 0 -2.106910 -1.280592 -1.451514 9 1 0 -0.003921 -2.392475 -0.596026 10 1 0 2.134165 -1.104196 -0.588795 11 1 0 2.072066 1.164688 -0.514613 12 1 0 -0.055855 2.463540 -0.874559 13 1 0 1.538876 -1.103254 -2.299201 14 1 0 1.678805 1.146647 -2.257068 15 6 0 1.115770 1.193174 1.564170 16 6 0 -0.230435 0.757202 1.096826 17 6 0 -0.229545 -0.649549 1.140229 18 6 0 1.113940 -1.088542 1.601754 19 1 0 -1.099226 1.406375 1.229801 20 1 0 -1.083718 -1.320087 1.267407 21 8 0 1.908200 0.056704 1.822849 22 8 0 1.648858 2.275312 1.750761 23 8 0 1.654462 -2.166016 1.796135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394431 0.000000 3 C 2.383368 1.393552 0.000000 4 C 2.864054 2.483747 1.486708 0.000000 5 C 2.500109 2.906628 2.517697 1.520601 0.000000 6 C 1.399125 2.398207 2.701446 2.510504 1.491660 7 H 1.099914 2.171849 3.391323 3.952208 3.468143 8 H 2.171396 1.098974 2.175788 3.462964 4.002745 9 H 3.388088 2.175235 1.101724 2.209533 3.498701 10 H 3.847804 3.412948 2.172812 1.122016 2.156455 11 H 3.403248 3.837484 3.268114 2.183963 1.123515 12 H 2.174217 3.397696 3.793716 3.504772 2.208385 13 H 3.362336 2.907144 2.105583 1.127227 2.163319 14 H 3.008689 3.528930 3.293910 2.169275 1.126696 15 C 3.794745 4.153703 3.692150 3.426228 2.856352 16 C 2.687551 2.990267 2.888068 3.186593 2.816576 17 C 3.033921 2.645833 2.149812 2.849273 3.189824 18 C 4.180743 3.738253 2.739742 2.885783 3.418522 19 H 2.747671 3.324063 3.627897 4.073652 3.524032 20 H 3.349898 2.669549 2.408705 3.525129 4.067143 21 O 4.515398 4.476080 3.595838 3.237388 3.215130 22 O 4.533811 5.137012 4.763762 4.273746 3.373510 23 O 5.140569 4.459775 3.264286 3.386167 4.253005 6 7 8 9 10 6 C 0.000000 7 H 2.174839 0.000000 8 H 3.397429 2.515785 0.000000 9 H 3.783776 4.313970 2.527984 0.000000 10 H 3.310951 4.946995 4.331526 2.496223 0.000000 11 H 2.165860 4.323384 4.931634 4.119437 2.270946 12 H 1.102992 2.513179 4.307926 4.864274 4.196020 13 H 3.199148 4.361551 3.747236 2.634980 1.811038 14 H 2.126797 3.819629 4.568593 4.256291 2.838447 15 C 2.819030 4.555273 5.059598 4.333247 3.309123 16 C 2.200099 3.366932 3.764014 3.582948 3.449269 17 C 2.953717 3.857320 3.261878 2.470481 2.963673 18 C 3.761040 5.132101 4.442207 2.789281 2.416528 19 H 2.480465 3.068936 3.927426 4.354836 4.479406 20 H 3.676740 4.014726 2.905342 2.405901 3.721138 21 O 3.670734 5.437895 5.350787 3.937720 2.686034 22 O 3.351829 5.176712 6.083158 5.479720 4.138855 23 O 4.814526 6.128296 5.047684 2.919580 2.654330 11 12 13 14 15 11 H 0.000000 12 H 2.518854 0.000000 13 H 2.934724 4.158700 0.000000 14 H 1.786374 2.579648 2.254642 0.000000 15 C 2.288373 2.988969 4.514226 3.862776 0.000000 16 C 2.839769 2.613126 4.257318 3.878849 1.490218 17 C 3.365616 3.712259 3.893950 4.290659 2.320609 18 C 3.236365 4.485290 3.924059 4.495069 2.282026 19 H 3.627463 2.575763 5.070668 4.465778 2.250214 20 H 4.394163 4.467701 4.432348 5.112556 3.352953 21 O 2.591950 4.114168 4.298046 4.229223 1.409405 22 O 2.558223 3.135886 5.275320 4.163829 1.220665 23 O 4.075234 5.611646 4.232564 5.234767 3.410007 16 17 18 19 20 16 C 0.000000 17 C 1.407421 0.000000 18 C 2.338603 1.486833 0.000000 19 H 1.092660 2.234098 3.355751 0.000000 20 H 2.252181 1.093346 2.234972 2.726765 0.000000 21 O 2.364649 2.352598 1.411142 3.349318 3.340006 22 O 2.502806 3.529301 3.409378 2.928894 4.541751 23 O 3.547826 2.505866 1.221023 4.545933 2.914237 21 22 23 21 O 0.000000 22 O 2.234877 0.000000 23 O 2.237315 4.441563 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354294 0.652600 -0.599533 2 6 0 2.289879 -0.740142 -0.623190 3 6 0 1.296022 -1.351182 0.138955 4 6 0 0.903434 -0.743107 1.437577 5 6 0 0.884947 0.777273 1.419383 6 6 0 1.389869 1.348633 0.137334 7 1 0 3.052491 1.192465 -1.255946 8 1 0 2.893779 -1.316982 -1.337546 9 1 0 1.056178 -2.418064 0.004670 10 1 0 -0.099340 -1.106022 1.786370 11 1 0 -0.144734 1.160614 1.654104 12 1 0 1.285718 2.440755 0.023255 13 1 0 1.664904 -1.085576 2.194888 14 1 0 1.538989 1.164849 2.250921 15 6 0 -1.393158 1.146451 -0.263678 16 6 0 -0.276770 0.702542 -1.145365 17 6 0 -0.304179 -0.704609 -1.142839 18 6 0 -1.408111 -1.135448 -0.244852 19 1 0 0.069651 1.339764 -1.962584 20 1 0 0.048523 -1.386605 -1.921228 21 8 0 -2.026738 0.015158 0.288748 22 8 0 -1.842853 2.231545 0.068542 23 8 0 -1.853349 -2.209611 0.127753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204369 0.9006399 0.6872993 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1141314963 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.484239917950E-01 A.U. after 15 cycles Convg = 0.6531D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003364494 0.006654128 0.002333314 2 6 0.000114060 -0.000502821 -0.000197315 3 6 -0.000449480 -0.004890734 0.002733536 4 6 0.002982517 0.002134099 -0.002845960 5 6 -0.003074607 0.002581489 -0.002402134 6 6 -0.002219510 -0.002646592 -0.002230978 7 1 -0.000211926 -0.000226224 0.001683543 8 1 0.000039287 -0.000174803 -0.000392510 9 1 0.000557889 -0.001881595 -0.003290656 10 1 -0.000700153 -0.003469296 0.000339792 11 1 0.000113692 0.000097145 -0.000376476 12 1 -0.000125498 -0.001196378 0.001228194 13 1 0.001279793 -0.000907069 0.000731457 14 1 -0.001303820 -0.000107397 -0.000483566 15 6 -0.001819719 0.001179060 0.000219407 16 6 0.001563554 0.000088722 0.003387835 17 6 -0.001614413 -0.003384991 -0.003243550 18 6 0.002875656 0.003441240 -0.000000711 19 1 0.000472771 -0.000213572 -0.002453119 20 1 -0.001664399 0.002982406 0.000875100 21 8 0.000510048 -0.001102795 0.002620270 22 8 0.000465687 0.000201672 0.000916932 23 8 -0.001155921 0.001344304 0.000847594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006654128 RMS 0.002040104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007199763 RMS 0.001724640 Search for a saddle point. Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19031 0.00278 0.01229 0.01645 0.02205 Eigenvalues --- 0.02358 0.02574 0.02866 0.03279 0.03790 Eigenvalues --- 0.03961 0.04425 0.04650 0.04909 0.05019 Eigenvalues --- 0.05460 0.05580 0.06512 0.06732 0.07760 Eigenvalues --- 0.08397 0.08813 0.09084 0.09631 0.10406 Eigenvalues --- 0.10793 0.10984 0.11432 0.13264 0.15784 Eigenvalues --- 0.16355 0.17283 0.18611 0.21739 0.23084 Eigenvalues --- 0.23510 0.27228 0.31342 0.31581 0.31951 Eigenvalues --- 0.33099 0.34383 0.34710 0.35441 0.36186 Eigenvalues --- 0.36755 0.37310 0.38765 0.39360 0.40069 Eigenvalues --- 0.41994 0.42067 0.46862 0.48938 0.53490 Eigenvalues --- 0.63215 0.70823 0.72573 0.86690 1.15105 Eigenvalues --- 1.20963 1.25820 1.80130 Eigenvectors required to have negative eigenvalues: D48 D47 R4 R21 D5 1 -0.26878 0.26202 0.23270 -0.23189 -0.22114 R1 D13 D41 D9 D31 1 0.21549 -0.20869 0.20622 0.19999 0.19627 RFO step: Lambda0=4.250794582D-05 Lambda=-2.35179721D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03688899 RMS(Int)= 0.00068680 Iteration 2 RMS(Cart)= 0.00124814 RMS(Int)= 0.00022741 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00022741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63509 0.00305 0.00000 0.00448 0.00463 2.63973 R2 2.64396 -0.00533 0.00000 -0.00695 -0.00696 2.63701 R3 2.07854 -0.00032 0.00000 -0.00067 -0.00067 2.07787 R4 5.19235 0.00043 0.00000 -0.03407 -0.03376 5.15859 R5 2.63343 0.00199 0.00000 0.00104 0.00119 2.63462 R6 2.07676 0.00010 0.00000 0.00046 0.00046 2.07722 R7 5.04472 -0.00251 0.00000 0.00474 0.00442 5.04914 R8 2.80947 0.00102 0.00000 0.00560 0.00550 2.81497 R9 2.08196 0.00095 0.00000 0.00102 0.00102 2.08298 R10 2.87352 0.00209 0.00000 0.00392 0.00384 2.87736 R11 2.12030 0.00245 0.00000 -0.00515 -0.00510 2.11520 R12 2.13015 -0.00012 0.00000 -0.00150 -0.00150 2.12865 R13 2.81883 -0.00082 0.00000 -0.00334 -0.00337 2.81546 R14 2.12314 -0.00014 0.00000 0.00072 0.00072 2.12385 R15 2.12915 -0.00002 0.00000 -0.00140 -0.00140 2.12775 R16 2.08435 -0.00104 0.00000 -0.00171 -0.00171 2.08264 R17 4.56658 0.00487 0.00000 -0.06199 -0.06198 4.50460 R18 2.81610 -0.00040 0.00000 -0.00346 -0.00337 2.81273 R19 2.66339 0.00042 0.00000 0.00110 0.00120 2.66459 R20 2.30672 0.00052 0.00000 -0.00016 -0.00016 2.30657 R21 2.65964 0.00073 0.00000 0.00590 0.00578 2.66542 R22 2.06483 -0.00091 0.00000 0.00168 0.00160 2.06643 R23 2.80971 0.00150 0.00000 0.00373 0.00358 2.81329 R24 2.06612 0.00014 0.00000 -0.00261 -0.00254 2.06358 R25 2.66667 -0.00002 0.00000 -0.00738 -0.00741 2.65926 R26 2.30740 -0.00156 0.00000 -0.00058 -0.00058 2.30682 A1 2.06459 0.00062 0.00000 -0.00288 -0.00294 2.06165 A2 2.10532 -0.00046 0.00000 -0.00344 -0.00343 2.10189 A3 2.10329 -0.00008 0.00000 0.00471 0.00471 2.10800 A4 2.05061 -0.00009 0.00000 0.00606 0.00590 2.05650 A5 2.10586 0.00021 0.00000 -0.00117 -0.00107 2.10479 A6 2.11443 -0.00030 0.00000 -0.00464 -0.00458 2.10986 A7 2.07911 -0.00156 0.00000 0.00350 0.00308 2.08219 A8 2.10971 0.00172 0.00000 -0.00052 -0.00032 2.10940 A9 2.03203 -0.00036 0.00000 -0.00446 -0.00425 2.02777 A10 1.98418 0.00024 0.00000 -0.00014 -0.00057 1.98360 A11 1.95546 -0.00164 0.00000 -0.03151 -0.03096 1.92449 A12 1.85896 -0.00163 0.00000 0.00592 0.00591 1.86487 A13 1.89258 0.00106 0.00000 0.02600 0.02571 1.91829 A14 1.89655 0.00134 0.00000 0.00260 0.00278 1.89933 A15 1.87194 0.00072 0.00000 -0.00288 -0.00306 1.86888 A16 1.97050 -0.00001 0.00000 0.00437 0.00384 1.97435 A17 1.92814 -0.00061 0.00000 -0.00667 -0.00658 1.92157 A18 1.90504 0.00086 0.00000 0.00108 0.00125 1.90629 A19 1.93809 -0.00076 0.00000 -0.00982 -0.00969 1.92840 A20 1.88185 0.00037 0.00000 0.00111 0.00128 1.88313 A21 1.83429 0.00025 0.00000 0.01081 0.01076 1.84505 A22 2.08913 0.00105 0.00000 -0.00193 -0.00224 2.08689 A23 2.09809 -0.00085 0.00000 0.00177 0.00186 2.09995 A24 2.02216 0.00000 0.00000 0.00333 0.00350 2.02566 A25 1.79946 -0.00001 0.00000 0.05167 0.05153 1.85099 A26 1.90664 -0.00043 0.00000 -0.00287 -0.00291 1.90373 A27 2.34873 0.00086 0.00000 0.00544 0.00544 2.35417 A28 2.02778 -0.00043 0.00000 -0.00249 -0.00249 2.02528 A29 1.85686 0.00111 0.00000 0.00792 0.00785 1.86470 A30 2.10168 -0.00036 0.00000 -0.00762 -0.00735 2.09433 A31 2.20258 -0.00064 0.00000 0.00055 0.00047 2.20306 A32 1.88100 -0.00127 0.00000 -0.01257 -0.01261 1.86840 A33 2.23457 -0.00185 0.00000 -0.03284 -0.03253 2.20203 A34 2.08144 0.00278 0.00000 0.03020 0.02935 2.11079 A35 1.67299 -0.00060 0.00000 -0.02430 -0.02436 1.64863 A36 1.48033 0.00225 0.00000 -0.00301 -0.00295 1.47738 A37 1.52248 0.00057 0.00000 0.03348 0.03378 1.55625 A38 1.89399 0.00033 0.00000 0.00866 0.00870 1.90269 A39 2.36023 0.00058 0.00000 -0.00525 -0.00540 2.35483 A40 2.02869 -0.00087 0.00000 -0.00316 -0.00311 2.02558 A41 1.88514 0.00024 0.00000 -0.00121 -0.00140 1.88375 D1 -0.04580 0.00263 0.00000 0.02369 0.02387 -0.02193 D2 2.92993 0.00134 0.00000 0.02494 0.02510 2.95504 D3 -3.03675 0.00203 0.00000 0.03542 0.03541 -3.00134 D4 -0.06101 0.00075 0.00000 0.03667 0.03663 -0.02438 D5 0.62911 -0.00093 0.00000 -0.00336 -0.00354 0.62557 D6 -2.93227 -0.00039 0.00000 0.00598 0.00582 -2.92644 D7 -2.66295 -0.00037 0.00000 -0.01581 -0.01584 -2.67879 D8 0.05886 0.00017 0.00000 -0.00646 -0.00648 0.05238 D9 -0.60857 -0.00091 0.00000 0.00186 0.00193 -0.60664 D10 2.91815 -0.00023 0.00000 0.00722 0.00723 2.92538 D11 2.69975 0.00033 0.00000 0.00025 0.00034 2.70009 D12 -0.05672 0.00101 0.00000 0.00561 0.00564 -0.05108 D13 0.66037 -0.00182 0.00000 -0.05017 -0.05014 0.61023 D14 2.81371 -0.00152 0.00000 -0.04043 -0.04070 2.77301 D15 -1.42770 -0.00252 0.00000 -0.05730 -0.05727 -1.48496 D16 -2.84954 -0.00200 0.00000 -0.05453 -0.05444 -2.90399 D17 -0.69620 -0.00170 0.00000 -0.04480 -0.04500 -0.74120 D18 1.34557 -0.00271 0.00000 -0.06166 -0.06157 1.28401 D19 -0.09487 0.00178 0.00000 0.06297 0.06310 -0.03178 D20 2.08711 0.00030 0.00000 0.04810 0.04812 2.13524 D21 -2.18745 0.00074 0.00000 0.05802 0.05812 -2.12933 D22 -2.28214 0.00294 0.00000 0.08415 0.08422 -2.19792 D23 -0.10016 0.00146 0.00000 0.06928 0.06925 -0.03091 D24 1.90847 0.00190 0.00000 0.07920 0.07925 1.98771 D25 1.97172 0.00079 0.00000 0.07209 0.07208 2.04380 D26 -2.12948 -0.00069 0.00000 0.05722 0.05711 -2.07237 D27 -0.12086 -0.00025 0.00000 0.06714 0.06711 -0.05375 D28 -0.71578 -0.00713 0.00000 -0.02952 -0.02908 -0.74485 D29 1.48828 -0.00720 0.00000 -0.03267 -0.03305 1.45523 D30 -2.74974 -0.00469 0.00000 -0.01763 -0.01781 -2.76755 D31 -0.52533 -0.00161 0.00000 -0.04366 -0.04375 -0.56908 D32 3.01842 -0.00191 0.00000 -0.05232 -0.05242 2.96601 D33 -2.70190 -0.00020 0.00000 -0.03048 -0.03046 -2.73235 D34 0.84185 -0.00050 0.00000 -0.03914 -0.03912 0.80273 D35 1.58053 -0.00030 0.00000 -0.03883 -0.03888 1.54165 D36 -1.15891 -0.00060 0.00000 -0.04749 -0.04755 -1.20646 D37 0.03864 -0.00228 0.00000 0.01515 0.01580 0.05444 D38 -1.84869 -0.00283 0.00000 0.00516 0.00560 -1.84308 D39 2.39831 -0.00166 0.00000 0.01227 0.01250 2.41081 D40 0.04181 0.00099 0.00000 -0.00891 -0.00883 0.03298 D41 2.70243 0.00104 0.00000 -0.00664 -0.00640 2.69603 D42 -3.10978 0.00064 0.00000 0.00127 0.00122 -3.10856 D43 -0.44916 0.00069 0.00000 0.00354 0.00365 -0.44551 D44 -0.04590 -0.00008 0.00000 -0.00558 -0.00565 -0.05155 D45 3.10363 0.00019 0.00000 -0.01372 -0.01363 3.09000 D46 -0.02104 -0.00145 0.00000 0.01920 0.01900 -0.00204 D47 2.67487 -0.00154 0.00000 -0.00875 -0.00802 2.66685 D48 -2.64550 -0.00165 0.00000 0.01950 0.01898 -2.62651 D49 0.05041 -0.00174 0.00000 -0.00845 -0.00803 0.04238 D50 -1.51550 -0.00077 0.00000 -0.01305 -0.01272 -1.52822 D51 -0.00617 0.00144 0.00000 -0.02353 -0.02341 -0.02958 D52 -3.12074 -0.00105 0.00000 -0.03549 -0.03549 3.12696 D53 2.02585 0.00058 0.00000 0.02967 0.03039 2.05624 D54 -2.74800 0.00279 0.00000 0.01919 0.01970 -2.72831 D55 0.42061 0.00030 0.00000 0.00723 0.00762 0.42823 D56 1.68099 -0.00072 0.00000 -0.00959 -0.00965 1.67134 D57 0.03247 -0.00081 0.00000 0.01764 0.01774 0.05021 D58 -3.13034 0.00117 0.00000 0.02696 0.02718 -3.10316 Item Value Threshold Converged? Maximum Force 0.007200 0.000450 NO RMS Force 0.001725 0.000300 NO Maximum Displacement 0.144746 0.001800 NO RMS Displacement 0.036244 0.001200 NO Predicted change in Energy=-1.264680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183078 0.673661 -1.400975 2 6 0 -1.169413 -0.722435 -1.356164 3 6 0 -0.001905 -1.348272 -0.921423 4 6 0 1.317494 -0.742214 -1.254350 5 6 0 1.304777 0.780318 -1.266280 6 6 0 -0.039840 1.356394 -0.983666 7 1 0 -2.117199 1.215047 -1.609191 8 1 0 -2.095103 -1.296078 -1.505547 9 1 0 0.005008 -2.422067 -0.672622 10 1 0 2.103082 -1.111314 -0.547608 11 1 0 2.064032 1.178576 -0.539602 12 1 0 -0.073787 2.444178 -0.809982 13 1 0 1.596567 -1.111407 -2.281318 14 1 0 1.631712 1.145839 -2.279828 15 6 0 1.138910 1.198402 1.556741 16 6 0 -0.207161 0.771220 1.086595 17 6 0 -0.225647 -0.638564 1.126869 18 6 0 1.108792 -1.078769 1.618610 19 1 0 -1.067745 1.432826 1.218608 20 1 0 -1.108209 -1.267978 1.258720 21 8 0 1.916865 0.054112 1.828040 22 8 0 1.683437 2.274051 1.747250 23 8 0 1.627745 -2.158426 1.853496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396883 0.000000 3 C 2.390263 1.394183 0.000000 4 C 2.877336 2.489069 1.489617 0.000000 5 C 2.493781 2.896198 2.521357 1.522632 0.000000 6 C 1.395444 2.395041 2.705648 2.513917 1.489875 7 H 1.099560 2.171672 3.393832 3.969118 3.466481 8 H 2.173154 1.099219 2.173799 3.466365 3.990972 9 H 3.394935 2.176062 1.102264 2.209735 3.506722 10 H 3.835782 3.393260 2.151013 1.119316 2.175328 11 H 3.397150 3.838722 3.286160 2.181197 1.123894 12 H 2.171297 3.395019 3.794768 3.505171 2.208411 13 H 3.418758 2.942424 2.111997 1.126431 2.166580 14 H 2.986366 3.491405 3.276364 2.171425 1.125954 15 C 3.796718 4.183658 3.732065 3.420544 2.858628 16 C 2.673936 3.020597 2.926860 3.177276 2.796794 17 C 3.004764 2.657665 2.179276 2.839407 3.175308 18 C 4.176311 3.763838 2.785327 2.900125 3.437616 19 H 2.729807 3.359306 3.667458 4.066409 3.497040 20 H 3.293865 2.671887 2.446094 3.532136 4.048906 21 O 4.518853 4.501922 3.634269 3.239524 3.236795 22 O 4.548568 5.171930 4.804520 4.270992 3.384668 23 O 5.149080 4.493115 3.318476 3.429376 4.298084 6 7 8 9 10 6 C 0.000000 7 H 2.174093 0.000000 8 H 3.395891 2.513360 0.000000 9 H 3.791507 4.313876 2.524299 0.000000 10 H 3.297248 4.934540 4.310051 2.477017 0.000000 11 H 2.157566 4.316021 4.935116 4.149928 2.290237 12 H 1.102086 2.514961 4.308021 4.868822 4.177215 13 H 3.232919 4.433532 3.776818 2.615108 1.806186 14 H 2.125666 3.809052 4.522347 4.237834 2.884011 15 C 2.805011 4.541547 5.104790 4.400409 3.269970 16 C 2.157871 3.333540 3.815396 3.651978 3.398790 17 C 2.910110 3.807869 3.294967 2.544063 2.906947 18 C 3.744491 5.107573 4.480237 2.876202 2.383731 19 H 2.431552 3.024108 3.990414 4.425805 4.432415 20 H 3.613452 3.925352 2.935289 2.510231 3.687784 21 O 3.664741 5.425495 5.388108 4.004994 2.652659 22 O 3.357035 5.179963 6.132200 5.543142 4.111346 23 O 4.815007 6.115155 5.087869 3.013976 2.662271 11 12 13 14 15 11 H 0.000000 12 H 2.499025 0.000000 13 H 2.914811 4.194890 0.000000 14 H 1.793422 2.599012 2.257520 0.000000 15 C 2.291484 2.936660 4.502818 3.868447 0.000000 16 C 2.822902 2.532505 4.259173 3.854167 1.488432 17 C 3.364781 3.643865 3.893556 4.270769 2.328358 18 C 3.265880 4.439337 3.930449 4.518866 2.278211 19 H 3.600551 2.475068 5.081452 4.428147 2.244686 20 H 4.391207 4.373747 4.457824 5.084782 3.349835 21 O 2.625225 4.078514 4.283439 4.260019 1.410042 22 O 2.564100 3.107445 5.262910 4.182451 1.220583 23 O 4.129509 5.583305 4.265431 5.291744 3.405190 16 17 18 19 20 16 C 0.000000 17 C 1.410480 0.000000 18 C 2.331787 1.488730 0.000000 19 H 1.093505 2.237901 3.347450 0.000000 20 H 2.236033 1.092000 2.253977 2.701405 0.000000 21 O 2.361244 2.358347 1.407219 3.343674 3.350093 22 O 2.503862 3.537343 3.404139 2.925085 4.536289 23 O 3.540882 2.504602 1.220715 4.534957 2.938044 21 22 23 21 O 0.000000 22 O 2.233639 0.000000 23 O 2.231494 4.434100 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338441 -0.674283 -0.624721 2 6 0 -2.322328 0.722316 -0.601641 3 6 0 -1.345144 1.349269 0.170233 4 6 0 -0.910547 0.719521 1.448318 5 6 0 -0.895714 -0.802432 1.405318 6 6 0 -1.361695 -1.355486 0.102735 7 1 0 -3.001358 -1.212194 -1.317705 8 1 0 -2.954210 1.300578 -1.290567 9 1 0 -1.153402 2.430160 0.070761 10 1 0 0.098368 1.102295 1.745712 11 1 0 0.131997 -1.185710 1.650363 12 1 0 -1.210259 -2.436927 -0.046084 13 1 0 -1.637947 1.053656 2.240840 14 1 0 -1.570946 -1.202693 2.212551 15 6 0 1.412020 -1.130690 -0.249483 16 6 0 0.287753 -0.704445 -1.126848 17 6 0 0.282601 0.706025 -1.128200 18 6 0 1.400868 1.147494 -0.250190 19 1 0 -0.045712 -1.352680 -1.941922 20 1 0 -0.089603 1.348338 -1.929051 21 8 0 2.032462 0.013381 0.293078 22 8 0 1.885890 -2.205462 0.082380 23 8 0 1.853753 2.228512 0.091039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246758 0.8941366 0.6826491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8033640107 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.496074327566E-01 A.U. after 19 cycles Convg = 0.3971D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853076 -0.000692841 0.001023193 2 6 0.000121027 0.001321635 0.000608001 3 6 -0.000412855 -0.000217872 0.002553475 4 6 -0.001621074 0.000741721 -0.002675661 5 6 -0.000020751 -0.000358797 -0.001192314 6 6 0.000642451 0.000968791 0.000484231 7 1 -0.000077125 -0.000045257 0.000714720 8 1 -0.000095047 0.000117296 -0.000081608 9 1 0.000059213 -0.000116327 -0.001218362 10 1 0.002526240 -0.001213727 0.000654899 11 1 0.000850806 0.000072697 -0.001245391 12 1 0.000302198 0.000391055 -0.000928932 13 1 0.000932900 -0.000470682 0.000372954 14 1 -0.000891103 -0.000118412 -0.000326464 15 6 0.000139443 0.000476681 0.001553671 16 6 -0.001351731 -0.000172444 -0.000173921 17 6 0.000839469 -0.000275905 -0.001564377 18 6 -0.001570333 -0.001110424 -0.001090048 19 1 -0.000060460 -0.000843542 -0.000898755 20 1 0.000172185 0.000070261 -0.000002146 21 8 0.000729748 0.001729700 0.002637437 22 8 -0.000032566 0.000281777 0.000341159 23 8 -0.000329559 -0.000535384 0.000454238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675661 RMS 0.000977750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393917 RMS 0.001291612 Search for a saddle point. Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19048 -0.00099 0.01260 0.01653 0.02189 Eigenvalues --- 0.02418 0.02592 0.02859 0.03324 0.03860 Eigenvalues --- 0.03994 0.04440 0.04659 0.04907 0.05048 Eigenvalues --- 0.05492 0.05690 0.06568 0.06738 0.07775 Eigenvalues --- 0.08403 0.08816 0.09094 0.09640 0.10407 Eigenvalues --- 0.10798 0.11067 0.11443 0.13481 0.15804 Eigenvalues --- 0.16466 0.17323 0.18621 0.21759 0.23147 Eigenvalues --- 0.23546 0.27294 0.31345 0.31596 0.31946 Eigenvalues --- 0.33114 0.34397 0.34725 0.35443 0.36204 Eigenvalues --- 0.36756 0.37326 0.38743 0.39355 0.40053 Eigenvalues --- 0.42000 0.42172 0.46926 0.49001 0.53527 Eigenvalues --- 0.63265 0.71021 0.72624 0.86672 1.15175 Eigenvalues --- 1.20983 1.25835 1.81885 Eigenvectors required to have negative eigenvalues: D48 D47 R4 R21 D5 1 -0.26794 0.25926 0.23325 -0.23214 -0.22016 R1 D13 D41 D9 D31 1 0.21585 -0.20655 0.20506 0.20125 0.19700 RFO step: Lambda0=2.559883625D-09 Lambda=-2.42103372D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.06784125 RMS(Int)= 0.00406731 Iteration 2 RMS(Cart)= 0.00824795 RMS(Int)= 0.00096468 Iteration 3 RMS(Cart)= 0.00003355 RMS(Int)= 0.00096445 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00096445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63973 -0.00030 0.00000 -0.00737 -0.00716 2.63256 R2 2.63701 0.00034 0.00000 -0.00053 0.00016 2.63717 R3 2.07787 -0.00009 0.00000 0.00014 0.00014 2.07801 R4 5.15859 -0.00045 0.00000 -0.08062 -0.08217 5.07642 R5 2.63462 0.00130 0.00000 0.00359 0.00287 2.63749 R6 2.07722 0.00003 0.00000 0.00114 0.00114 2.07836 R7 5.04914 -0.00151 0.00000 -0.01495 -0.01278 5.03636 R8 2.81497 0.00065 0.00000 0.00559 0.00534 2.82031 R9 2.08298 -0.00016 0.00000 -0.00182 -0.00182 2.08116 R10 2.87736 0.00039 0.00000 0.00139 0.00080 2.87816 R11 2.11520 0.00378 0.00000 0.00555 0.00488 2.12008 R12 2.12865 0.00005 0.00000 -0.00351 -0.00351 2.12514 R13 2.81546 -0.00023 0.00000 -0.00170 -0.00143 2.81402 R14 2.12385 -0.00020 0.00000 -0.00056 -0.00056 2.12329 R15 2.12775 0.00000 0.00000 0.00027 0.00027 2.12802 R16 2.08264 0.00023 0.00000 0.00097 0.00097 2.08361 R17 4.50460 0.00346 0.00000 -0.21219 -0.21278 4.29181 R18 2.81273 0.00154 0.00000 0.00196 0.00118 2.81391 R19 2.66459 0.00094 0.00000 0.00123 0.00045 2.66505 R20 2.30657 0.00029 0.00000 -0.00011 -0.00011 2.30645 R21 2.66542 -0.00073 0.00000 -0.00333 -0.00265 2.66277 R22 2.06643 -0.00046 0.00000 -0.00285 -0.00248 2.06395 R23 2.81329 -0.00131 0.00000 -0.00358 -0.00213 2.81116 R24 2.06358 0.00015 0.00000 0.00451 0.00402 2.06760 R25 2.65926 0.00214 0.00000 0.00507 0.00536 2.66462 R26 2.30682 0.00042 0.00000 -0.00076 -0.00076 2.30606 A1 2.06165 0.00020 0.00000 0.00764 0.00680 2.06845 A2 2.10189 0.00002 0.00000 -0.00099 -0.00056 2.10132 A3 2.10800 -0.00013 0.00000 -0.00692 -0.00652 2.10148 A4 2.05650 0.00064 0.00000 0.00757 0.00698 2.06348 A5 2.10479 -0.00041 0.00000 -0.00317 -0.00273 2.10206 A6 2.10986 -0.00022 0.00000 -0.00434 -0.00405 2.10581 A7 2.08219 -0.00055 0.00000 0.01290 0.01161 2.09381 A8 2.10940 0.00033 0.00000 0.00234 0.00259 2.11198 A9 2.02777 0.00018 0.00000 -0.00856 -0.00770 2.02007 A10 1.98360 -0.00020 0.00000 0.00553 0.00337 1.98697 A11 1.92449 -0.00071 0.00000 -0.00795 -0.00972 1.91477 A12 1.86487 0.00137 0.00000 0.01932 0.02025 1.88512 A13 1.91829 0.00104 0.00000 -0.02882 -0.02597 1.89232 A14 1.89933 -0.00165 0.00000 -0.00381 -0.00366 1.89567 A15 1.86888 0.00015 0.00000 0.01827 0.01770 1.88658 A16 1.97435 0.00092 0.00000 0.00635 0.00386 1.97820 A17 1.92157 -0.00004 0.00000 -0.00204 -0.00100 1.92057 A18 1.90629 -0.00053 0.00000 -0.00313 -0.00278 1.90351 A19 1.92840 -0.00029 0.00000 -0.00341 -0.00276 1.92564 A20 1.88313 -0.00010 0.00000 -0.01116 -0.01026 1.87288 A21 1.84505 -0.00002 0.00000 0.01372 0.01339 1.85845 A22 2.08689 -0.00033 0.00000 -0.00833 -0.00894 2.07795 A23 2.09995 0.00027 0.00000 0.00780 0.00823 2.10818 A24 2.02566 0.00005 0.00000 0.00318 0.00345 2.02910 A25 1.85099 0.00053 0.00000 0.12177 0.11845 1.96944 A26 1.90373 0.00005 0.00000 0.00069 0.00033 1.90406 A27 2.35417 -0.00010 0.00000 -0.00053 -0.00037 2.35380 A28 2.02528 0.00004 0.00000 -0.00016 -0.00001 2.02527 A29 1.86470 -0.00029 0.00000 -0.00316 -0.00265 1.86205 A30 2.09433 0.00027 0.00000 -0.00008 -0.00083 2.09350 A31 2.20306 -0.00050 0.00000 0.00626 0.00636 2.20942 A32 1.86840 0.00091 0.00000 0.00637 0.00561 1.87401 A33 2.20203 -0.00059 0.00000 0.00725 0.00617 2.20820 A34 2.11079 -0.00065 0.00000 -0.02700 -0.02577 2.08502 A35 1.64863 -0.00083 0.00000 -0.04060 -0.04145 1.60718 A36 1.47738 0.00444 0.00000 -0.05659 -0.05491 1.42246 A37 1.55625 -0.00114 0.00000 0.10282 0.10165 1.65790 A38 1.90269 0.00027 0.00000 -0.00437 -0.00538 1.89731 A39 2.35483 -0.00117 0.00000 0.00720 0.00797 2.36280 A40 2.02558 0.00092 0.00000 -0.00247 -0.00262 2.02296 A41 1.88375 -0.00094 0.00000 -0.00024 0.00068 1.88443 D1 -0.02193 0.00064 0.00000 0.04878 0.04810 0.02617 D2 2.95504 0.00069 0.00000 0.04881 0.04912 3.00416 D3 -3.00134 0.00010 0.00000 0.05121 0.05066 -2.95068 D4 -0.02438 0.00014 0.00000 0.05124 0.05169 0.02731 D5 0.62557 -0.00106 0.00000 -0.02898 -0.02911 0.59647 D6 -2.92644 -0.00109 0.00000 -0.02094 -0.02073 -2.94717 D7 -2.67879 -0.00050 0.00000 -0.03084 -0.03109 -2.70988 D8 0.05238 -0.00053 0.00000 -0.02279 -0.02271 0.02967 D9 -0.60664 0.00033 0.00000 0.02148 0.02305 -0.58359 D10 2.92538 0.00042 0.00000 0.00373 0.00500 2.93039 D11 2.70009 0.00031 0.00000 0.02133 0.02188 2.72197 D12 -0.05108 0.00039 0.00000 0.00358 0.00384 -0.04724 D13 0.61023 -0.00112 0.00000 -0.11650 -0.11654 0.49369 D14 2.77301 -0.00044 0.00000 -0.15658 -0.15543 2.61759 D15 -1.48496 0.00013 0.00000 -0.12824 -0.12808 -1.61305 D16 -2.90399 -0.00116 0.00000 -0.09744 -0.09743 -3.00142 D17 -0.74120 -0.00048 0.00000 -0.13752 -0.13632 -0.87752 D18 1.28401 0.00009 0.00000 -0.10919 -0.10898 1.17503 D19 -0.03178 0.00051 0.00000 0.12846 0.12817 0.09640 D20 2.13524 0.00077 0.00000 0.12707 0.12662 2.26185 D21 -2.12933 0.00041 0.00000 0.14065 0.14059 -1.98874 D22 -2.19792 0.00078 0.00000 0.15718 0.15803 -2.03989 D23 -0.03091 0.00104 0.00000 0.15578 0.15647 0.12556 D24 1.98771 0.00069 0.00000 0.16936 0.17045 2.15816 D25 2.04380 0.00097 0.00000 0.15370 0.15341 2.19721 D26 -2.07237 0.00123 0.00000 0.15231 0.15186 -1.92051 D27 -0.05375 0.00088 0.00000 0.16589 0.16583 0.11208 D28 -0.74485 0.00539 0.00000 0.11567 0.11608 -0.62878 D29 1.45523 0.00538 0.00000 0.09632 0.09564 1.55087 D30 -2.76755 0.00405 0.00000 0.08666 0.08713 -2.68042 D31 -0.56908 0.00031 0.00000 -0.06566 -0.06499 -0.63406 D32 2.96601 0.00028 0.00000 -0.07459 -0.07427 2.89174 D33 -2.73235 -0.00010 0.00000 -0.06504 -0.06440 -2.79675 D34 0.80273 -0.00012 0.00000 -0.07397 -0.07368 0.72905 D35 1.54165 0.00014 0.00000 -0.07330 -0.07312 1.46852 D36 -1.20646 0.00012 0.00000 -0.08222 -0.08240 -1.28886 D37 0.05444 0.00237 0.00000 -0.10018 -0.10207 -0.04763 D38 -1.84308 0.00182 0.00000 -0.09587 -0.10010 -1.94319 D39 2.41081 0.00104 0.00000 -0.08544 -0.08653 2.32427 D40 0.03298 0.00082 0.00000 -0.01883 -0.01904 0.01394 D41 2.69603 -0.00028 0.00000 -0.01155 -0.01191 2.68412 D42 -3.10856 0.00078 0.00000 -0.00777 -0.00781 -3.11637 D43 -0.44551 -0.00032 0.00000 -0.00049 -0.00067 -0.44619 D44 -0.05155 -0.00014 0.00000 -0.00312 -0.00327 -0.05482 D45 3.09000 -0.00011 0.00000 -0.01185 -0.01213 3.07787 D46 -0.00204 -0.00108 0.00000 0.03181 0.03238 0.03034 D47 2.66685 -0.00191 0.00000 -0.00479 -0.00447 2.66238 D48 -2.62651 -0.00016 0.00000 0.02647 0.02746 -2.59906 D49 0.04238 -0.00099 0.00000 -0.01014 -0.00939 0.03299 D50 -1.52822 -0.00342 0.00000 0.03906 0.03666 -1.49156 D51 -0.02958 0.00102 0.00000 -0.03491 -0.03550 -0.06507 D52 3.12696 -0.00082 0.00000 -0.06704 -0.06764 3.05932 D53 2.05624 -0.00264 0.00000 0.06282 0.06082 2.11706 D54 -2.72831 0.00180 0.00000 -0.01114 -0.01134 -2.73965 D55 0.42823 -0.00003 0.00000 -0.04328 -0.04348 0.38475 D56 1.67134 0.00009 0.00000 -0.03908 -0.03883 1.63251 D57 0.05021 -0.00053 0.00000 0.02290 0.02327 0.07349 D58 -3.10316 0.00090 0.00000 0.04833 0.04848 -3.05467 Item Value Threshold Converged? Maximum Force 0.005394 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.281083 0.001800 NO RMS Displacement 0.064083 0.001200 NO Predicted change in Energy=-1.557393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185551 0.699412 -1.374960 2 6 0 -1.169285 -0.693433 -1.354349 3 6 0 -0.002652 -1.333863 -0.933877 4 6 0 1.328392 -0.724495 -1.224358 5 6 0 1.299034 0.794138 -1.336543 6 6 0 -0.027322 1.384694 -1.005640 7 1 0 -2.129838 1.242670 -1.524596 8 1 0 -2.096108 -1.263899 -1.513023 9 1 0 0.003521 -2.412201 -0.710232 10 1 0 2.057358 -1.006514 -0.419540 11 1 0 2.099189 1.243651 -0.688344 12 1 0 -0.046878 2.473280 -0.831521 13 1 0 1.700400 -1.149148 -2.196956 14 1 0 1.542447 1.089474 -2.395612 15 6 0 1.134402 1.166985 1.560180 16 6 0 -0.209446 0.737780 1.083583 17 6 0 -0.216525 -0.671068 1.108100 18 6 0 1.101506 -1.112720 1.637910 19 1 0 -1.071048 1.395588 1.217059 20 1 0 -1.091305 -1.315681 1.235945 21 8 0 1.910597 0.023854 1.842436 22 8 0 1.674568 2.243521 1.757579 23 8 0 1.603876 -2.184928 1.933138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393092 0.000000 3 C 2.393326 1.395700 0.000000 4 C 2.893113 2.501250 1.492444 0.000000 5 C 2.486687 2.881975 2.526839 1.523054 0.000000 6 C 1.395530 2.396725 2.719616 2.516838 1.489118 7 H 1.099635 2.167981 3.392991 3.989892 3.463193 8 H 2.168586 1.099823 2.173214 3.478718 3.974122 9 H 3.396747 2.178193 1.101303 2.206346 3.514432 10 H 3.786750 3.373887 2.148335 1.121900 2.158309 11 H 3.399582 3.857302 3.334906 2.180605 1.123598 12 H 2.176812 3.400179 3.808776 3.503064 2.210439 13 H 3.524425 3.025352 2.128351 1.124574 2.162815 14 H 2.938682 3.408295 3.224371 2.169825 1.126100 15 C 3.770392 4.154829 3.710452 3.371792 2.925256 16 C 2.645503 2.985494 2.899071 3.135249 2.852314 17 C 2.997135 2.640437 2.157478 2.798212 3.228007 18 C 4.194262 3.779670 2.807518 2.897374 3.538714 19 H 2.686323 3.314483 3.635643 4.026485 3.535521 20 H 3.299441 2.665127 2.427679 3.501075 4.096676 21 O 4.515988 4.496621 3.634808 3.210018 3.327650 22 O 4.514129 5.137830 4.780657 4.221482 3.437343 23 O 5.200369 4.552203 3.394852 3.489777 4.433800 6 7 8 9 10 6 C 0.000000 7 H 2.170267 0.000000 8 H 3.398876 2.506822 0.000000 9 H 3.808495 4.309582 2.524186 0.000000 10 H 3.226032 4.879814 4.302700 2.505735 0.000000 11 H 2.154674 4.310915 4.956654 4.213972 2.266549 12 H 1.102597 2.516640 4.316283 4.887247 4.087359 13 H 3.290078 4.565478 3.859327 2.585546 1.818508 14 H 2.117392 3.777276 4.422263 4.179776 2.926288 15 C 2.824966 4.491863 5.078382 4.386825 3.081434 16 C 2.194657 3.278020 3.782667 3.631186 3.231151 17 C 2.954633 3.775480 3.279415 2.527113 2.759847 18 C 3.807845 5.098125 4.491766 2.899654 2.271130 19 H 2.455580 2.942973 3.946766 4.400956 4.270301 20 H 3.667259 3.904395 2.927309 2.487691 3.570755 21 O 3.703910 5.398845 5.382480 4.010912 2.489925 22 O 3.356992 5.123269 6.100560 5.527951 3.930535 23 O 4.903002 6.135550 5.139475 3.098419 2.670094 11 12 13 14 15 11 H 0.000000 12 H 2.477517 0.000000 13 H 2.856647 4.247279 0.000000 14 H 1.802359 2.624357 2.252964 0.000000 15 C 2.447969 2.970196 4.449820 3.977537 0.000000 16 C 2.953883 2.589597 4.239097 3.911216 1.489056 17 C 3.500842 3.698357 3.850528 4.297615 2.325472 18 C 3.458224 4.502918 3.881520 4.616642 2.281267 19 H 3.701898 2.531210 5.080562 4.469391 2.243658 20 H 4.520212 4.440887 4.427885 5.090150 3.350004 21 O 2.815727 4.120854 4.211508 4.385445 1.410282 22 O 2.676301 3.117628 5.210492 4.312572 1.220523 23 O 4.344267 5.662794 4.259089 5.428035 3.405118 16 17 18 19 20 16 C 0.000000 17 C 1.409080 0.000000 18 C 2.334571 1.487602 0.000000 19 H 1.092193 2.239007 3.344954 0.000000 20 H 2.239998 1.094124 2.238568 2.711411 0.000000 21 O 2.362229 2.355167 1.410056 3.341101 3.342693 22 O 2.504204 3.534528 3.406916 2.923963 4.537629 23 O 3.542895 2.507253 1.220314 4.526377 2.916448 21 22 23 21 O 0.000000 22 O 2.233794 0.000000 23 O 2.231820 4.432492 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352947 0.541194 -0.677009 2 6 0 2.267019 -0.847517 -0.607697 3 6 0 1.273035 -1.408150 0.195835 4 6 0 0.853067 -0.719588 1.451580 5 6 0 1.029280 0.792747 1.413024 6 6 0 1.463940 1.302412 0.083068 7 1 0 2.996019 1.022063 -1.428288 8 1 0 2.860808 -1.477087 -1.286421 9 1 0 1.032833 -2.481241 0.135442 10 1 0 -0.224986 -0.945591 1.664616 11 1 0 0.079067 1.299408 1.733746 12 1 0 1.372525 2.389582 -0.076386 13 1 0 1.469902 -1.131405 2.296914 14 1 0 1.817798 1.090314 2.159880 15 6 0 -1.337885 1.188643 -0.259374 16 6 0 -0.249684 0.670012 -1.133519 17 6 0 -0.327463 -0.736095 -1.085360 18 6 0 -1.485004 -1.087528 -0.219592 19 1 0 0.113907 1.273748 -1.967899 20 1 0 -0.008199 -1.432997 -1.866068 21 8 0 -2.032173 0.100107 0.308032 22 8 0 -1.741395 2.299333 0.045951 23 8 0 -2.044580 -2.122388 0.104607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230006 0.8856779 0.6782737 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1648105449 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.492810503652E-01 A.U. after 19 cycles Convg = 0.6192D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001150909 0.006355061 0.000864166 2 6 0.002009984 -0.005701609 0.000208803 3 6 0.000731653 0.002469246 -0.000390252 4 6 -0.002361315 0.002478164 -0.000584981 5 6 -0.001447164 0.000567988 -0.000108596 6 6 -0.002332697 -0.002615765 0.000055457 7 1 -0.000324919 -0.000108098 -0.000139150 8 1 0.000026624 0.000033008 0.000429793 9 1 -0.000398678 -0.000797262 -0.001584761 10 1 0.003440119 -0.003299858 -0.002994207 11 1 0.000071413 -0.000044827 0.000189247 12 1 -0.000136670 -0.000946942 0.000221493 13 1 0.000442919 -0.001454774 0.001003818 14 1 0.000041713 0.000444331 0.000031254 15 6 -0.000020518 -0.000292827 0.000225373 16 6 0.002962779 0.000421692 0.001249165 17 6 -0.003930490 -0.001462896 0.001118912 18 6 0.001004010 0.002301749 0.001280467 19 1 -0.000414127 -0.000546925 -0.001910641 20 1 -0.000313452 0.001498879 -0.000412690 21 8 0.000207160 0.001114683 0.002539180 22 8 0.000245728 0.000175341 -0.000419106 23 8 -0.000654980 -0.000588359 -0.000872744 ------------------------------------------------------------------- Cartesian Forces: Max 0.006355061 RMS 0.001728147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006024579 RMS 0.001285929 Search for a saddle point. Step number 22 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.18923 0.00385 0.01209 0.01649 0.01828 Eigenvalues --- 0.02397 0.02426 0.02788 0.03376 0.03845 Eigenvalues --- 0.04026 0.04337 0.04689 0.04845 0.05110 Eigenvalues --- 0.05482 0.05793 0.06452 0.06779 0.07769 Eigenvalues --- 0.08436 0.08818 0.09156 0.09531 0.10330 Eigenvalues --- 0.10803 0.11145 0.11530 0.13437 0.15810 Eigenvalues --- 0.16151 0.17176 0.18739 0.21762 0.23197 Eigenvalues --- 0.23626 0.27322 0.31344 0.31655 0.31943 Eigenvalues --- 0.33122 0.34437 0.34749 0.35445 0.36179 Eigenvalues --- 0.36770 0.37306 0.38676 0.39293 0.40027 Eigenvalues --- 0.41986 0.42365 0.47104 0.49142 0.53397 Eigenvalues --- 0.63367 0.71248 0.72812 0.86396 1.14130 Eigenvalues --- 1.20801 1.25652 1.81654 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R4 D5 1 -0.26809 0.26432 -0.23277 0.23042 -0.21899 R1 D41 D13 D9 D31 1 0.21744 0.20447 -0.20423 0.20104 0.19423 RFO step: Lambda0=2.352638363D-05 Lambda=-1.19016414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02448300 RMS(Int)= 0.00066040 Iteration 2 RMS(Cart)= 0.00146284 RMS(Int)= 0.00017942 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00017942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 0.00326 0.00000 0.00734 0.00733 2.63989 R2 2.63717 -0.00276 0.00000 -0.00162 -0.00154 2.63563 R3 2.07801 0.00024 0.00000 -0.00033 -0.00033 2.07768 R4 5.07642 0.00027 0.00000 0.02635 0.02608 5.10249 R5 2.63749 -0.00214 0.00000 -0.00291 -0.00305 2.63444 R6 2.07836 -0.00010 0.00000 -0.00081 -0.00081 2.07755 R7 5.03636 -0.00135 0.00000 0.00169 0.00210 5.03846 R8 2.82031 -0.00174 0.00000 -0.00439 -0.00439 2.81592 R9 2.08116 0.00046 0.00000 0.00198 0.00198 2.08314 R10 2.87816 0.00045 0.00000 -0.00120 -0.00125 2.87690 R11 2.12008 0.00254 0.00000 -0.00097 -0.00110 2.11898 R12 2.12514 -0.00017 0.00000 0.00155 0.00155 2.12669 R13 2.81402 0.00083 0.00000 0.00079 0.00084 2.81487 R14 2.12329 0.00014 0.00000 -0.00005 -0.00005 2.12324 R15 2.12802 0.00010 0.00000 0.00008 0.00008 2.12810 R16 2.08361 -0.00090 0.00000 -0.00135 -0.00135 2.08226 R17 4.29181 0.00376 0.00000 0.10565 0.10553 4.39734 R18 2.81391 -0.00014 0.00000 -0.00042 -0.00054 2.81337 R19 2.66505 -0.00065 0.00000 -0.00064 -0.00078 2.66426 R20 2.30645 0.00020 0.00000 0.00022 0.00022 2.30667 R21 2.66277 0.00023 0.00000 0.00178 0.00192 2.66469 R22 2.06395 -0.00030 0.00000 0.00298 0.00305 2.06699 R23 2.81116 0.00130 0.00000 0.00286 0.00311 2.81427 R24 2.06760 -0.00037 0.00000 -0.00256 -0.00265 2.06495 R25 2.66462 0.00124 0.00000 -0.00328 -0.00325 2.66137 R26 2.30606 0.00004 0.00000 0.00082 0.00082 2.30687 A1 2.06845 -0.00127 0.00000 -0.00638 -0.00653 2.06191 A2 2.10132 0.00033 0.00000 0.00013 0.00021 2.10153 A3 2.10148 0.00093 0.00000 0.00636 0.00644 2.10791 A4 2.06348 -0.00057 0.00000 -0.00339 -0.00348 2.06000 A5 2.10206 0.00027 0.00000 0.00079 0.00086 2.10291 A6 2.10581 0.00018 0.00000 0.00274 0.00278 2.10859 A7 2.09381 0.00155 0.00000 0.00014 0.00005 2.09386 A8 2.11198 -0.00112 0.00000 -0.00858 -0.00859 2.10339 A9 2.02007 -0.00061 0.00000 0.00521 0.00527 2.02535 A10 1.98697 -0.00072 0.00000 -0.00149 -0.00169 1.98528 A11 1.91477 0.00076 0.00000 0.00180 0.00134 1.91611 A12 1.88512 -0.00174 0.00000 -0.01183 -0.01171 1.87341 A13 1.89232 0.00008 0.00000 0.01683 0.01728 1.90960 A14 1.89567 0.00255 0.00000 0.00609 0.00607 1.90174 A15 1.88658 -0.00094 0.00000 -0.01225 -0.01238 1.87420 A16 1.97820 -0.00062 0.00000 -0.00270 -0.00295 1.97525 A17 1.92057 -0.00044 0.00000 -0.00014 0.00000 1.92057 A18 1.90351 0.00103 0.00000 0.00349 0.00350 1.90701 A19 1.92564 0.00034 0.00000 0.00193 0.00199 1.92763 A20 1.87288 -0.00011 0.00000 0.00411 0.00421 1.87709 A21 1.85845 -0.00014 0.00000 -0.00687 -0.00690 1.85155 A22 2.07795 0.00114 0.00000 0.00371 0.00366 2.08161 A23 2.10818 -0.00083 0.00000 -0.00441 -0.00436 2.10381 A24 2.02910 -0.00034 0.00000 -0.00009 -0.00008 2.02902 A25 1.96944 -0.00108 0.00000 -0.04400 -0.04468 1.92476 A26 1.90406 -0.00014 0.00000 0.00017 0.00004 1.90411 A27 2.35380 0.00007 0.00000 0.00025 0.00030 2.35410 A28 2.02527 0.00008 0.00000 -0.00034 -0.00030 2.02498 A29 1.86205 0.00117 0.00000 0.00256 0.00262 1.86467 A30 2.09350 0.00037 0.00000 0.00216 0.00204 2.09554 A31 2.20942 -0.00124 0.00000 -0.00781 -0.00778 2.20164 A32 1.87401 -0.00116 0.00000 -0.00451 -0.00470 1.86931 A33 2.20820 -0.00003 0.00000 -0.00611 -0.00625 2.20195 A34 2.08502 0.00158 0.00000 0.01449 0.01476 2.09977 A35 1.60718 -0.00007 0.00000 0.01218 0.01190 1.61908 A36 1.42246 0.00006 0.00000 0.03941 0.03970 1.46216 A37 1.65790 0.00056 0.00000 -0.04905 -0.04937 1.60853 A38 1.89731 0.00018 0.00000 0.00440 0.00409 1.90140 A39 2.36280 -0.00026 0.00000 -0.00762 -0.00756 2.35524 A40 2.02296 0.00007 0.00000 0.00340 0.00358 2.02654 A41 1.88443 0.00004 0.00000 -0.00014 -0.00010 1.88433 D1 0.02617 0.00055 0.00000 -0.02458 -0.02471 0.00146 D2 3.00416 -0.00026 0.00000 -0.02342 -0.02338 2.98078 D3 -2.95068 0.00048 0.00000 -0.02600 -0.02608 -2.97676 D4 0.02731 -0.00033 0.00000 -0.02483 -0.02476 0.00256 D5 0.59647 0.00016 0.00000 0.02213 0.02214 0.61860 D6 -2.94717 0.00001 0.00000 0.01988 0.01994 -2.92722 D7 -2.70988 0.00017 0.00000 0.02294 0.02290 -2.68698 D8 0.02967 0.00002 0.00000 0.02069 0.02071 0.05038 D9 -0.58359 -0.00106 0.00000 -0.00498 -0.00472 -0.58831 D10 2.93039 -0.00037 0.00000 0.00402 0.00419 2.93458 D11 2.72197 -0.00025 0.00000 -0.00596 -0.00586 2.71611 D12 -0.04724 0.00044 0.00000 0.00304 0.00305 -0.04419 D13 0.49369 0.00030 0.00000 0.03750 0.03750 0.53119 D14 2.61759 0.00046 0.00000 0.05958 0.05978 2.67736 D15 -1.61305 -0.00124 0.00000 0.03910 0.03912 -1.57392 D16 -3.00142 -0.00050 0.00000 0.02616 0.02616 -2.97526 D17 -0.87752 -0.00033 0.00000 0.04825 0.04843 -0.82909 D18 1.17503 -0.00203 0.00000 0.02777 0.02778 1.20281 D19 0.09640 0.00056 0.00000 -0.03766 -0.03772 0.05868 D20 2.26185 0.00021 0.00000 -0.03720 -0.03727 2.22458 D21 -1.98874 0.00039 0.00000 -0.04354 -0.04357 -2.03231 D22 -2.03989 0.00001 0.00000 -0.05133 -0.05116 -2.09106 D23 0.12556 -0.00034 0.00000 -0.05087 -0.05072 0.07485 D24 2.15816 -0.00016 0.00000 -0.05721 -0.05702 2.10114 D25 2.19721 -0.00031 0.00000 -0.04936 -0.04941 2.14780 D26 -1.92051 -0.00066 0.00000 -0.04890 -0.04897 -1.96948 D27 0.11208 -0.00048 0.00000 -0.05524 -0.05527 0.05682 D28 -0.62878 -0.00568 0.00000 -0.05769 -0.05764 -0.68642 D29 1.55087 -0.00602 0.00000 -0.04712 -0.04710 1.50377 D30 -2.68042 -0.00348 0.00000 -0.03746 -0.03740 -2.71782 D31 -0.63406 -0.00111 0.00000 0.01037 0.01049 -0.62358 D32 2.89174 -0.00083 0.00000 0.01355 0.01361 2.90535 D33 -2.79675 -0.00033 0.00000 0.01104 0.01114 -2.78561 D34 0.72905 -0.00005 0.00000 0.01422 0.01426 0.74331 D35 1.46852 -0.00028 0.00000 0.01589 0.01593 1.48446 D36 -1.28886 0.00000 0.00000 0.01907 0.01906 -1.26980 D37 -0.04763 -0.00185 0.00000 0.05035 0.04991 0.00228 D38 -1.94319 -0.00205 0.00000 0.04815 0.04720 -1.89599 D39 2.32427 -0.00205 0.00000 0.03763 0.03771 2.36199 D40 0.01394 0.00055 0.00000 -0.00557 -0.00558 0.00836 D41 2.68412 0.00076 0.00000 -0.01357 -0.01362 2.67050 D42 -3.11637 -0.00014 0.00000 -0.01449 -0.01450 -3.13087 D43 -0.44619 0.00007 0.00000 -0.02249 -0.02254 -0.46872 D44 -0.05482 0.00035 0.00000 0.02313 0.02306 -0.03176 D45 3.07787 0.00089 0.00000 0.03017 0.03010 3.10797 D46 0.03034 -0.00118 0.00000 -0.01339 -0.01327 0.01707 D47 2.66238 0.00004 0.00000 -0.00105 -0.00098 2.66141 D48 -2.59906 -0.00204 0.00000 -0.00852 -0.00834 -2.60740 D49 0.03299 -0.00083 0.00000 0.00381 0.00395 0.03694 D50 -1.49156 0.00142 0.00000 -0.01771 -0.01814 -1.50970 D51 -0.06507 0.00146 0.00000 0.02795 0.02784 -0.03724 D52 3.05932 0.00074 0.00000 0.04178 0.04162 3.10093 D53 2.11706 0.00079 0.00000 -0.02243 -0.02277 2.09429 D54 -2.73965 0.00082 0.00000 0.02322 0.02321 -2.71644 D55 0.38475 0.00011 0.00000 0.03705 0.03698 0.42173 D56 1.63251 -0.00114 0.00000 -0.00544 -0.00544 1.62706 D57 0.07349 -0.00106 0.00000 -0.03117 -0.03112 0.04237 D58 -3.05467 -0.00049 0.00000 -0.04184 -0.04185 -3.09653 Item Value Threshold Converged? Maximum Force 0.006025 0.000450 NO RMS Force 0.001286 0.000300 NO Maximum Displacement 0.099762 0.001800 NO RMS Displacement 0.025230 0.001200 NO Predicted change in Energy=-6.310484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185583 0.689115 -1.383436 2 6 0 -1.168053 -0.707485 -1.356454 3 6 0 0.001343 -1.339994 -0.937035 4 6 0 1.327011 -0.730957 -1.240566 5 6 0 1.300522 0.789355 -1.315574 6 6 0 -0.032724 1.369100 -0.991304 7 1 0 -2.126654 1.230615 -1.556559 8 1 0 -2.093910 -1.280014 -1.510298 9 1 0 0.004477 -2.419329 -0.712973 10 1 0 2.077578 -1.053162 -0.472331 11 1 0 2.090468 1.221819 -0.643730 12 1 0 -0.059561 2.454450 -0.803035 13 1 0 1.664792 -1.140214 -2.233000 14 1 0 1.567198 1.114505 -2.360254 15 6 0 1.137652 1.181646 1.565268 16 6 0 -0.205034 0.754245 1.084680 17 6 0 -0.220818 -0.655389 1.117101 18 6 0 1.102115 -1.096308 1.639875 19 1 0 -1.068913 1.412295 1.215421 20 1 0 -1.102866 -1.287569 1.245100 21 8 0 1.905532 0.038088 1.865868 22 8 0 1.685308 2.257330 1.746744 23 8 0 1.609452 -2.175041 1.902868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396970 0.000000 3 C 2.392771 1.394084 0.000000 4 C 2.889662 2.497865 1.490119 0.000000 5 C 2.489050 2.887224 2.522952 1.522392 0.000000 6 C 1.394715 2.394683 2.709851 2.514210 1.489563 7 H 1.099459 2.171449 3.394145 3.984398 3.463859 8 H 2.172239 1.099394 2.173088 3.475186 3.980248 9 H 3.395318 2.172396 1.102351 2.208631 3.512622 10 H 3.809706 3.381610 2.146852 1.121317 2.170195 11 H 3.400507 3.853329 3.318638 2.180003 1.123572 12 H 2.172832 3.396006 3.797298 3.501547 2.210218 13 H 3.491825 2.996765 2.118136 1.125395 2.167395 14 H 2.951768 3.436402 3.240682 2.171893 1.126142 15 C 3.786140 4.173912 3.729797 3.400972 2.911987 16 C 2.656561 3.003863 2.918178 3.155908 2.833576 17 C 2.998524 2.649234 2.176583 2.821362 3.212424 18 C 4.190669 3.779264 2.812747 2.912216 3.511377 19 H 2.700122 3.334342 3.654260 4.045473 3.522529 20 H 3.289882 2.666239 2.446169 3.520321 4.080066 21 O 4.531755 4.515104 3.658047 3.252084 3.324457 22 O 4.527620 5.153798 4.793657 4.240549 3.417719 23 O 5.178359 4.526747 3.368734 3.470783 4.386508 6 7 8 9 10 6 C 0.000000 7 H 2.173300 0.000000 8 H 3.396416 2.511269 0.000000 9 H 3.798821 4.309925 2.517338 0.000000 10 H 3.254237 4.905788 4.304665 2.494407 0.000000 11 H 2.156489 4.314795 4.951679 4.196917 2.281465 12 H 1.101885 2.517627 4.311034 4.875032 4.120688 13 H 3.274145 4.522552 3.830102 2.589066 1.810504 14 H 2.120989 3.782056 4.456440 4.200430 2.919507 15 C 2.817974 4.517067 5.095278 4.409250 3.166960 16 C 2.171969 3.300863 3.799996 3.653358 3.301715 17 C 2.929045 3.786513 3.286617 2.551747 2.822613 18 C 3.780106 5.104578 4.491315 2.913947 2.326973 19 H 2.438276 2.972490 3.965941 4.421789 4.339054 20 H 3.633813 3.903676 2.928215 2.518162 3.622118 21 O 3.700251 5.421591 5.397353 4.037738 2.586040 22 O 3.352237 5.147525 6.115849 5.544956 4.004688 23 O 4.861472 6.125734 5.115238 3.078676 2.668207 11 12 13 14 15 11 H 0.000000 12 H 2.483421 0.000000 13 H 2.878573 4.235541 0.000000 14 H 1.797716 2.620444 2.260415 0.000000 15 C 2.406064 2.943163 4.482828 3.949524 0.000000 16 C 2.911246 2.544667 4.253496 3.890780 1.488771 17 C 3.459260 3.658419 3.874759 4.292031 2.328303 18 C 3.400795 4.463764 3.913783 4.594021 2.279453 19 H 3.670750 2.485768 5.087245 4.452327 2.246000 20 H 4.479072 4.391589 4.447340 5.088986 3.349545 21 O 2.780918 4.101639 4.271659 4.374158 1.409867 22 O 2.636438 3.095933 5.232790 4.264673 1.220638 23 O 4.272610 5.616022 4.263723 5.384897 3.406452 16 17 18 19 20 16 C 0.000000 17 C 1.410095 0.000000 18 C 2.332686 1.489247 0.000000 19 H 1.093806 2.237018 3.344640 0.000000 20 H 2.236256 1.092723 2.248193 2.700241 0.000000 21 O 2.361699 2.358586 1.408334 3.340486 3.345621 22 O 2.504193 3.537471 3.405646 2.929525 4.537826 23 O 3.541540 2.505327 1.220746 4.529371 2.928641 21 22 23 21 O 0.000000 22 O 2.233321 0.000000 23 O 2.233152 4.435768 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344643 0.600623 -0.665547 2 6 0 2.292575 -0.794237 -0.609156 3 6 0 1.313794 -1.381450 0.191242 4 6 0 0.886600 -0.715448 1.453937 5 6 0 0.986029 0.803063 1.410159 6 6 0 1.416471 1.324284 0.082813 7 1 0 2.992754 1.104206 -1.397097 8 1 0 2.900418 -1.403226 -1.293501 9 1 0 1.105932 -2.461646 0.119495 10 1 0 -0.165464 -1.013012 1.702871 11 1 0 0.006191 1.261963 1.713049 12 1 0 1.285646 2.405908 -0.081879 13 1 0 1.549107 -1.101695 2.277594 14 1 0 1.740748 1.148079 2.171447 15 6 0 -1.376728 1.163108 -0.253396 16 6 0 -0.270185 0.684721 -1.126980 17 6 0 -0.309620 -0.724588 -1.101264 18 6 0 -1.454124 -1.114930 -0.232012 19 1 0 0.080347 1.305292 -1.956697 20 1 0 0.034375 -1.393821 -1.893626 21 8 0 -2.051275 0.049725 0.287983 22 8 0 -1.802831 2.258908 0.074652 23 8 0 -1.959242 -2.173999 0.104811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225226 0.8862285 0.6783440 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1107702687 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500060703849E-01 A.U. after 15 cycles Convg = 0.7527D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166256 0.000526531 0.000893206 2 6 0.001174598 -0.000150387 -0.000077770 3 6 -0.000969946 0.000197092 0.001199158 4 6 -0.001698997 0.000744537 -0.001270723 5 6 -0.000531447 0.000054288 0.000090103 6 6 -0.000616259 0.000043223 0.000056197 7 1 -0.000133737 -0.000055752 0.000435025 8 1 -0.000057334 0.000081042 0.000201965 9 1 0.000260464 -0.000034725 -0.000805911 10 1 0.002761026 -0.001657740 -0.001188293 11 1 0.000142726 0.000051991 0.000198873 12 1 0.000274626 0.000245359 -0.000855438 13 1 0.000759727 -0.000526563 0.000426618 14 1 -0.000476738 0.000008551 -0.000055221 15 6 0.000165349 0.000324935 0.000365287 16 6 0.000126200 -0.000604774 0.000722910 17 6 -0.000292636 0.000280496 0.000434868 18 6 -0.001309815 -0.000232453 -0.000063294 19 1 0.000397066 -0.000764821 -0.001416511 20 1 0.000123043 0.000341824 -0.000603923 21 8 0.000566174 0.000981087 0.001480786 22 8 -0.000116372 -0.000020535 0.000038170 23 8 -0.000381461 0.000166794 -0.000206081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761026 RMS 0.000721039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002441563 RMS 0.000505477 Search for a saddle point. Step number 23 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.18811 0.00336 0.01203 0.01504 0.01652 Eigenvalues --- 0.02364 0.02441 0.02807 0.03373 0.03835 Eigenvalues --- 0.03971 0.04348 0.04705 0.04796 0.05185 Eigenvalues --- 0.05490 0.05830 0.06391 0.06782 0.07757 Eigenvalues --- 0.08431 0.08806 0.09136 0.09544 0.10311 Eigenvalues --- 0.10804 0.11163 0.11538 0.13422 0.15672 Eigenvalues --- 0.15860 0.17070 0.18624 0.21762 0.23130 Eigenvalues --- 0.23579 0.27306 0.31341 0.31644 0.31943 Eigenvalues --- 0.33119 0.34436 0.34741 0.35445 0.36131 Eigenvalues --- 0.36757 0.37278 0.38562 0.39266 0.40015 Eigenvalues --- 0.41956 0.42275 0.47046 0.49066 0.53270 Eigenvalues --- 0.63165 0.70927 0.72687 0.86162 1.13038 Eigenvalues --- 1.20660 1.25571 1.79711 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R4 R1 1 -0.26236 0.26080 -0.23311 0.23107 0.21879 D5 D13 D9 D41 R2 1 -0.21336 -0.21121 0.20586 0.18989 -0.18953 RFO step: Lambda0=6.579409221D-06 Lambda=-3.14916124D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01251420 RMS(Int)= 0.00019403 Iteration 2 RMS(Cart)= 0.00035397 RMS(Int)= 0.00005666 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63989 0.00009 0.00000 -0.00042 -0.00042 2.63947 R2 2.63563 -0.00058 0.00000 0.00110 0.00112 2.63675 R3 2.07768 0.00002 0.00000 0.00000 0.00000 2.07768 R4 5.10249 -0.00041 0.00000 -0.00247 -0.00250 5.09999 R5 2.63444 -0.00008 0.00000 -0.00161 -0.00163 2.63280 R6 2.07755 -0.00002 0.00000 0.00049 0.00049 2.07805 R7 5.03846 -0.00105 0.00000 -0.01683 -0.01678 5.02168 R8 2.81592 0.00016 0.00000 -0.00055 -0.00055 2.81537 R9 2.08314 -0.00013 0.00000 -0.00059 -0.00059 2.08255 R10 2.87690 0.00070 0.00000 0.00081 0.00080 2.87771 R11 2.11898 0.00244 0.00000 0.00255 0.00253 2.12152 R12 2.12669 0.00004 0.00000 0.00076 0.00076 2.12744 R13 2.81487 0.00006 0.00000 0.00141 0.00142 2.81629 R14 2.12324 0.00024 0.00000 0.00033 0.00033 2.12358 R15 2.12810 -0.00006 0.00000 -0.00008 -0.00008 2.12802 R16 2.08226 0.00009 0.00000 0.00062 0.00062 2.08288 R17 4.39734 0.00225 0.00000 0.05906 0.05905 4.45639 R18 2.81337 0.00029 0.00000 0.00114 0.00116 2.81453 R19 2.66426 -0.00003 0.00000 -0.00121 -0.00124 2.66303 R20 2.30667 -0.00006 0.00000 -0.00010 -0.00010 2.30657 R21 2.66469 -0.00090 0.00000 0.00008 0.00012 2.66481 R22 2.06699 -0.00084 0.00000 -0.00138 -0.00137 2.06562 R23 2.81427 -0.00090 0.00000 -0.00350 -0.00348 2.81079 R24 2.06495 -0.00014 0.00000 -0.00093 -0.00094 2.06401 R25 2.66137 0.00130 0.00000 0.00169 0.00166 2.66303 R26 2.30687 -0.00035 0.00000 -0.00031 -0.00031 2.30656 A1 2.06191 -0.00026 0.00000 -0.00291 -0.00293 2.05898 A2 2.10153 0.00014 0.00000 0.00016 0.00015 2.10168 A3 2.10791 0.00015 0.00000 0.00113 0.00111 2.10902 A4 2.06000 0.00060 0.00000 0.00348 0.00346 2.06347 A5 2.10291 -0.00035 0.00000 -0.00220 -0.00220 2.10071 A6 2.10859 -0.00027 0.00000 -0.00232 -0.00232 2.10628 A7 2.09386 0.00005 0.00000 -0.00247 -0.00249 2.09136 A8 2.10339 0.00018 0.00000 0.00749 0.00749 2.11089 A9 2.02535 -0.00034 0.00000 -0.00526 -0.00524 2.02010 A10 1.98528 -0.00083 0.00000 -0.00295 -0.00299 1.98229 A11 1.91611 0.00008 0.00000 0.00309 0.00304 1.91915 A12 1.87341 0.00032 0.00000 0.00208 0.00211 1.87552 A13 1.90960 0.00094 0.00000 0.00641 0.00648 1.91607 A14 1.90174 0.00020 0.00000 0.00019 0.00019 1.90193 A15 1.87420 -0.00074 0.00000 -0.00947 -0.00947 1.86473 A16 1.97525 0.00074 0.00000 0.00321 0.00317 1.97842 A17 1.92057 -0.00012 0.00000 0.00196 0.00197 1.92254 A18 1.90701 -0.00022 0.00000 -0.00344 -0.00342 1.90359 A19 1.92763 -0.00027 0.00000 -0.00211 -0.00210 1.92553 A20 1.87709 -0.00041 0.00000 -0.00378 -0.00377 1.87332 A21 1.85155 0.00023 0.00000 0.00405 0.00404 1.85559 A22 2.08161 -0.00008 0.00000 -0.00263 -0.00265 2.07895 A23 2.10381 0.00019 0.00000 0.00269 0.00264 2.10645 A24 2.02902 -0.00015 0.00000 -0.00532 -0.00534 2.02368 A25 1.92476 -0.00054 0.00000 -0.02315 -0.02324 1.90152 A26 1.90411 -0.00022 0.00000 0.00035 0.00027 1.90438 A27 2.35410 0.00002 0.00000 -0.00131 -0.00128 2.35282 A28 2.02498 0.00020 0.00000 0.00097 0.00100 2.02598 A29 1.86467 0.00048 0.00000 -0.00101 -0.00109 1.86359 A30 2.09554 0.00005 0.00000 0.00190 0.00181 2.09736 A31 2.20164 -0.00052 0.00000 -0.00936 -0.00936 2.19228 A32 1.86931 0.00002 0.00000 0.00162 0.00153 1.87084 A33 2.20195 -0.00009 0.00000 -0.00093 -0.00093 2.20102 A34 2.09977 0.00014 0.00000 0.00201 0.00208 2.10186 A35 1.61908 -0.00045 0.00000 0.00058 0.00054 1.61961 A36 1.46216 0.00136 0.00000 0.03575 0.03578 1.49794 A37 1.60853 -0.00013 0.00000 -0.03416 -0.03420 1.57433 A38 1.90140 0.00024 0.00000 0.00031 0.00014 1.90154 A39 2.35524 -0.00034 0.00000 0.00018 0.00010 2.35535 A40 2.02654 0.00010 0.00000 -0.00047 -0.00025 2.02628 A41 1.88433 -0.00050 0.00000 0.00023 0.00005 1.88438 D1 0.00146 0.00033 0.00000 -0.01085 -0.01087 -0.00941 D2 2.98078 0.00014 0.00000 -0.01820 -0.01820 2.96258 D3 -2.97676 0.00010 0.00000 0.00012 0.00009 -2.97667 D4 0.00256 -0.00010 0.00000 -0.00723 -0.00723 -0.00468 D5 0.61860 -0.00057 0.00000 0.00780 0.00780 0.62641 D6 -2.92722 -0.00073 0.00000 -0.00819 -0.00821 -2.93543 D7 -2.68698 -0.00034 0.00000 -0.00330 -0.00331 -2.69029 D8 0.05038 -0.00050 0.00000 -0.01929 -0.01932 0.03106 D9 -0.58831 -0.00021 0.00000 -0.00123 -0.00121 -0.58952 D10 2.93458 0.00019 0.00000 0.00065 0.00067 2.93525 D11 2.71611 -0.00001 0.00000 0.00613 0.00613 2.72223 D12 -0.04419 0.00039 0.00000 0.00801 0.00801 -0.03618 D13 0.53119 -0.00027 0.00000 0.01380 0.01379 0.54498 D14 2.67736 0.00043 0.00000 0.02241 0.02242 2.69978 D15 -1.57392 -0.00022 0.00000 0.01396 0.01395 -1.55997 D16 -2.97526 -0.00055 0.00000 0.01468 0.01468 -2.96058 D17 -0.82909 0.00015 0.00000 0.02329 0.02331 -0.80578 D18 1.20281 -0.00050 0.00000 0.01484 0.01484 1.21766 D19 0.05868 0.00007 0.00000 -0.01527 -0.01529 0.04339 D20 2.22458 0.00017 0.00000 -0.01419 -0.01420 2.21038 D21 -2.03231 0.00026 0.00000 -0.01017 -0.01019 -2.04250 D22 -2.09106 -0.00016 0.00000 -0.02205 -0.02203 -2.11309 D23 0.07485 -0.00006 0.00000 -0.02097 -0.02095 0.05390 D24 2.10114 0.00003 0.00000 -0.01695 -0.01693 2.08421 D25 2.14780 0.00008 0.00000 -0.01440 -0.01441 2.13339 D26 -1.96948 0.00018 0.00000 -0.01332 -0.01333 -1.98281 D27 0.05682 0.00027 0.00000 -0.00931 -0.00931 0.04751 D28 -0.68642 0.00026 0.00000 -0.02268 -0.02268 -0.70910 D29 1.50377 -0.00009 0.00000 -0.01985 -0.01984 1.48393 D30 -2.71782 0.00024 0.00000 -0.02151 -0.02150 -2.73932 D31 -0.62358 0.00017 0.00000 0.00535 0.00537 -0.61820 D32 2.90535 0.00024 0.00000 0.01889 0.01886 2.92421 D33 -2.78561 -0.00002 0.00000 0.00203 0.00205 -2.78356 D34 0.74331 0.00005 0.00000 0.01556 0.01555 0.75886 D35 1.48446 0.00007 0.00000 0.00045 0.00046 1.48492 D36 -1.26980 0.00015 0.00000 0.01398 0.01395 -1.25585 D37 0.00228 0.00014 0.00000 0.01984 0.01966 0.02194 D38 -1.89599 -0.00017 0.00000 0.01909 0.01883 -1.87716 D39 2.36199 -0.00027 0.00000 0.01645 0.01674 2.37873 D40 0.00836 0.00043 0.00000 -0.01065 -0.01067 -0.00231 D41 2.67050 0.00030 0.00000 -0.02893 -0.02900 2.64150 D42 -3.13087 0.00020 0.00000 -0.01653 -0.01652 3.13580 D43 -0.46872 0.00007 0.00000 -0.03481 -0.03485 -0.50357 D44 -0.03176 0.00002 0.00000 0.02767 0.02765 -0.00410 D45 3.10797 0.00019 0.00000 0.03230 0.03227 3.14024 D46 0.01707 -0.00064 0.00000 -0.00967 -0.00966 0.00742 D47 2.66141 -0.00044 0.00000 -0.00340 -0.00338 2.65803 D48 -2.60740 -0.00074 0.00000 0.00582 0.00578 -2.60162 D49 0.03694 -0.00053 0.00000 0.01208 0.01205 0.04899 D50 -1.50970 -0.00062 0.00000 -0.01096 -0.01101 -1.52071 D51 -0.03724 0.00067 0.00000 0.02703 0.02701 -0.01023 D52 3.10093 0.00007 0.00000 0.03696 0.03695 3.13789 D53 2.09429 -0.00074 0.00000 -0.01579 -0.01584 2.07844 D54 -2.71644 0.00055 0.00000 0.02220 0.02218 -2.69426 D55 0.42173 -0.00005 0.00000 0.03213 0.03212 0.45386 D56 1.62706 -0.00045 0.00000 -0.02086 -0.02086 1.60621 D57 0.04237 -0.00041 0.00000 -0.03365 -0.03364 0.00873 D58 -3.09653 0.00007 0.00000 -0.04148 -0.04147 -3.13800 Item Value Threshold Converged? Maximum Force 0.002442 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.066581 0.001800 NO RMS Displacement 0.012589 0.001200 NO Predicted change in Energy=-1.584620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184383 0.687409 -1.385384 2 6 0 -1.166688 -0.708911 -1.355647 3 6 0 0.001127 -1.344409 -0.939223 4 6 0 1.325979 -0.737977 -1.250018 5 6 0 1.300834 0.783522 -1.308171 6 6 0 -0.032544 1.365179 -0.984417 7 1 0 -2.125918 1.228650 -1.556803 8 1 0 -2.095561 -1.279742 -1.499126 9 1 0 0.009613 -2.422953 -0.713028 10 1 0 2.088307 -1.076967 -0.498818 11 1 0 2.088040 1.209993 -0.629024 12 1 0 -0.053553 2.452332 -0.804053 13 1 0 1.653852 -1.137119 -2.250317 14 1 0 1.567958 1.116309 -2.350284 15 6 0 1.134130 1.189822 1.574722 16 6 0 -0.203512 0.761396 1.079312 17 6 0 -0.218928 -0.648191 1.116332 18 6 0 1.100708 -1.088601 1.642609 19 1 0 -1.072462 1.411085 1.212168 20 1 0 -1.101927 -1.279248 1.238979 21 8 0 1.892740 0.047951 1.901101 22 8 0 1.683875 2.266118 1.745575 23 8 0 1.617644 -2.168551 1.879891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396749 0.000000 3 C 2.394322 1.393219 0.000000 4 C 2.889977 2.495073 1.489828 0.000000 5 C 2.488274 2.884142 2.520606 1.522818 0.000000 6 C 1.395306 2.392894 2.710174 2.517815 1.490315 7 H 1.099461 2.171343 3.395049 3.984637 3.464475 8 H 2.170913 1.099654 2.171122 3.473111 3.978571 9 H 3.398829 2.175909 1.102040 2.204614 3.507553 10 H 3.822241 3.385944 2.149838 1.122657 2.176370 11 H 3.399108 3.847523 3.313066 2.181962 1.123749 12 H 2.175242 3.396584 3.799540 3.504292 2.207584 13 H 3.483187 2.989856 2.119773 1.125794 2.168207 14 H 2.947943 3.434970 3.240554 2.169681 1.126100 15 C 3.793436 4.181628 3.745123 3.425255 2.916152 16 C 2.653736 3.003089 2.924171 3.164370 2.821989 17 C 2.995749 2.648134 2.181387 2.827439 3.199640 18 C 4.188627 3.778200 2.817867 2.922495 3.500286 19 H 2.698798 3.331207 3.657024 4.053806 3.518306 20 H 3.280522 2.657361 2.442445 3.518921 4.064020 21 O 4.547371 4.532036 3.685690 3.296734 3.345272 22 O 4.530136 5.156946 4.803716 4.257494 3.416164 23 O 5.164290 4.511293 3.352572 3.453685 4.356472 6 7 8 9 10 6 C 0.000000 7 H 2.174507 0.000000 8 H 3.393607 2.509238 0.000000 9 H 3.798074 4.313543 2.521237 0.000000 10 H 3.270763 4.918831 4.306563 2.485666 0.000000 11 H 2.155752 4.314924 4.945541 4.186313 2.290664 12 H 1.102214 2.521652 4.310603 4.876544 4.139648 13 H 3.272297 4.512703 3.826581 2.592324 1.805579 14 H 2.118758 3.779809 4.459473 4.199454 2.917044 15 C 2.817991 4.520605 5.096880 4.421593 3.216887 16 C 2.157026 3.295918 3.794000 3.660326 3.335043 17 C 2.915741 3.782168 3.280430 2.559017 2.848841 18 C 3.769159 5.100687 4.485886 2.918907 2.358220 19 H 2.430745 2.968207 3.954541 4.424603 4.371309 20 H 3.616637 3.892879 2.912821 2.520697 3.638468 21 O 3.710529 5.431461 5.406557 4.060198 2.657687 22 O 3.348230 5.147481 6.114355 5.552952 4.046862 23 O 4.838866 6.112782 5.098591 3.061652 2.659199 11 12 13 14 15 11 H 0.000000 12 H 2.482028 0.000000 13 H 2.885489 4.229784 0.000000 14 H 1.800555 2.608656 2.257279 0.000000 15 C 2.401426 2.943314 4.507293 3.949593 0.000000 16 C 2.893244 2.535512 4.259177 3.876364 1.489384 17 C 3.438200 3.650818 3.883385 4.280636 2.327914 18 C 3.379153 4.456084 3.932327 4.585100 2.279679 19 H 3.663222 2.487473 5.090671 4.444072 2.247098 20 H 4.456641 4.381525 4.448562 5.074425 3.347982 21 O 2.791060 4.109375 4.323856 4.395582 1.409213 22 O 2.630109 3.090944 5.248817 4.255768 1.220583 23 O 4.234441 5.599020 4.257203 5.356039 3.406697 16 17 18 19 20 16 C 0.000000 17 C 1.410158 0.000000 18 C 2.332548 1.487404 0.000000 19 H 1.093078 2.231215 3.340116 0.000000 20 H 2.235369 1.092228 2.247413 2.690628 0.000000 21 O 2.361908 2.357885 1.409213 3.335443 3.341840 22 O 2.504061 3.536921 3.406585 2.934791 4.537285 23 O 3.541487 2.503501 1.220581 4.527286 2.932183 21 22 23 21 O 0.000000 22 O 2.233401 0.000000 23 O 2.233609 4.437198 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336288 0.636451 -0.661327 2 6 0 2.302105 -0.759211 -0.618143 3 6 0 1.336829 -1.370375 0.179215 4 6 0 0.909039 -0.723987 1.451523 5 6 0 0.971303 0.797067 1.412926 6 6 0 1.392148 1.337747 0.089448 7 1 0 2.974440 1.155333 -1.390942 8 1 0 2.910152 -1.351986 -1.316810 9 1 0 1.139888 -2.451920 0.101974 10 1 0 -0.129752 -1.055084 1.719195 11 1 0 -0.019297 1.232912 1.715517 12 1 0 1.249047 2.420821 -0.056669 13 1 0 1.590510 -1.097651 2.266008 14 1 0 1.719957 1.154059 2.174619 15 6 0 -1.399312 1.150915 -0.248073 16 6 0 -0.277608 0.695487 -1.115616 17 6 0 -0.300686 -0.714435 -1.104037 18 6 0 -1.439032 -1.128406 -0.240807 19 1 0 0.063178 1.319636 -1.945750 20 1 0 0.056529 -1.370608 -1.900777 21 8 0 -2.073763 0.024281 0.263485 22 8 0 -1.832660 2.238413 0.097445 23 8 0 -1.911214 -2.198073 0.109442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228093 0.8858122 0.6776970 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0326965129 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501828167980E-01 A.U. after 15 cycles Convg = 0.2973D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000809122 -0.000623900 0.001700361 2 6 -0.000963991 0.000359701 -0.000216630 3 6 0.001099530 0.000473324 0.002267727 4 6 -0.000714622 0.000959873 -0.000839500 5 6 -0.000132777 -0.000190405 -0.000202338 6 6 0.000803359 0.000299056 0.000445562 7 1 0.000023833 -0.000024945 0.000084097 8 1 -0.000007184 0.000051479 -0.000246832 9 1 -0.000482191 -0.000168122 -0.000641956 10 1 0.001526570 -0.000760159 -0.000767661 11 1 0.000166456 -0.000182947 -0.000162226 12 1 -0.000111263 0.000100775 -0.000702602 13 1 0.000299859 -0.000370288 0.000292976 14 1 -0.000018009 0.000175017 0.000020555 15 6 -0.000034929 0.000516909 0.000371297 16 6 -0.000071680 0.000002868 0.000265551 17 6 -0.000373777 -0.001439795 -0.001356620 18 6 -0.000572336 0.000167692 0.000000761 19 1 0.000069342 0.000189564 -0.001158048 20 1 -0.000097393 0.000106678 -0.000248319 21 8 0.000701411 0.000447912 0.000232188 22 8 -0.000121792 0.000077253 0.000419170 23 8 -0.000179293 -0.000167540 0.000442490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267727 RMS 0.000631604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001214725 RMS 0.000393213 Search for a saddle point. Step number 24 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.18951 0.00390 0.01122 0.01379 0.01652 Eigenvalues --- 0.02385 0.02435 0.02818 0.03359 0.03835 Eigenvalues --- 0.03967 0.04355 0.04732 0.04781 0.05152 Eigenvalues --- 0.05493 0.05830 0.06402 0.06780 0.07761 Eigenvalues --- 0.08447 0.08817 0.09193 0.09553 0.10320 Eigenvalues --- 0.10793 0.11154 0.11520 0.13472 0.15622 Eigenvalues --- 0.15844 0.17037 0.18598 0.21761 0.23117 Eigenvalues --- 0.23565 0.27288 0.31341 0.31642 0.31942 Eigenvalues --- 0.33119 0.34437 0.34739 0.35445 0.36120 Eigenvalues --- 0.36755 0.37274 0.38543 0.39266 0.40018 Eigenvalues --- 0.41948 0.42245 0.47020 0.49045 0.53253 Eigenvalues --- 0.63101 0.70868 0.72656 0.86123 1.12901 Eigenvalues --- 1.20644 1.25562 1.79281 Eigenvectors required to have negative eigenvalues: D48 D47 R4 R21 R1 1 -0.26508 0.26121 0.23560 -0.23339 0.21850 D5 D13 D41 D9 R2 1 -0.21614 -0.20905 0.20300 0.20212 -0.18989 RFO step: Lambda0=1.432611806D-05 Lambda=-7.23815244D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488382 RMS(Int)= 0.00002058 Iteration 2 RMS(Cart)= 0.00003145 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63947 -0.00065 0.00000 0.00036 0.00036 2.63983 R2 2.63675 0.00066 0.00000 -0.00052 -0.00052 2.63623 R3 2.07768 -0.00005 0.00000 -0.00003 -0.00003 2.07765 R4 5.09999 -0.00098 0.00000 -0.01093 -0.01093 5.08906 R5 2.63280 0.00121 0.00000 0.00058 0.00058 2.63338 R6 2.07805 0.00001 0.00000 -0.00022 -0.00022 2.07782 R7 5.02168 -0.00112 0.00000 -0.00677 -0.00677 5.01492 R8 2.81537 0.00045 0.00000 -0.00062 -0.00062 2.81475 R9 2.08255 0.00003 0.00000 -0.00002 -0.00002 2.08254 R10 2.87771 -0.00006 0.00000 -0.00031 -0.00031 2.87739 R11 2.12152 0.00103 0.00000 -0.00008 -0.00008 2.12143 R12 2.12744 -0.00004 0.00000 0.00033 0.00033 2.12778 R13 2.81629 0.00007 0.00000 -0.00110 -0.00110 2.81518 R14 2.12358 -0.00005 0.00000 -0.00010 -0.00010 2.12348 R15 2.12802 0.00003 0.00000 0.00051 0.00051 2.12853 R16 2.08288 -0.00001 0.00000 -0.00005 -0.00005 2.08283 R17 4.45639 0.00117 0.00000 0.02171 0.02171 4.47809 R18 2.81453 0.00044 0.00000 -0.00072 -0.00072 2.81380 R19 2.66303 0.00025 0.00000 0.00001 0.00000 2.66303 R20 2.30657 0.00007 0.00000 -0.00012 -0.00012 2.30645 R21 2.66481 0.00086 0.00000 -0.00082 -0.00081 2.66400 R22 2.06562 0.00015 0.00000 0.00139 0.00139 2.06701 R23 2.81079 -0.00001 0.00000 -0.00019 -0.00019 2.81060 R24 2.06401 0.00023 0.00000 0.00010 0.00010 2.06411 R25 2.66303 0.00081 0.00000 0.00017 0.00017 2.66320 R26 2.30656 0.00016 0.00000 -0.00017 -0.00017 2.30640 A1 2.05898 0.00008 0.00000 0.00047 0.00046 2.05944 A2 2.10168 -0.00001 0.00000 0.00088 0.00087 2.10255 A3 2.10902 -0.00002 0.00000 -0.00037 -0.00038 2.10864 A4 2.06347 -0.00019 0.00000 -0.00117 -0.00117 2.06230 A5 2.10071 0.00000 0.00000 0.00058 0.00057 2.10129 A6 2.10628 0.00018 0.00000 0.00120 0.00119 2.10747 A7 2.09136 0.00008 0.00000 0.00209 0.00209 2.09345 A8 2.11089 -0.00057 0.00000 -0.00653 -0.00653 2.10436 A9 2.02010 0.00035 0.00000 0.00489 0.00489 2.02500 A10 1.98229 -0.00026 0.00000 -0.00056 -0.00056 1.98173 A11 1.91915 0.00003 0.00000 0.00321 0.00321 1.92235 A12 1.87552 0.00025 0.00000 -0.00033 -0.00033 1.87519 A13 1.91607 0.00036 0.00000 0.00190 0.00190 1.91797 A14 1.90193 -0.00007 0.00000 0.00070 0.00070 1.90263 A15 1.86473 -0.00031 0.00000 -0.00534 -0.00534 1.85939 A16 1.97842 0.00019 0.00000 0.00059 0.00058 1.97900 A17 1.92254 -0.00014 0.00000 -0.00012 -0.00012 1.92242 A18 1.90359 0.00000 0.00000 -0.00080 -0.00080 1.90279 A19 1.92553 0.00008 0.00000 0.00250 0.00251 1.92804 A20 1.87332 -0.00011 0.00000 -0.00293 -0.00293 1.87039 A21 1.85559 -0.00003 0.00000 0.00064 0.00064 1.85624 A22 2.07895 0.00012 0.00000 0.00299 0.00298 2.08193 A23 2.10645 -0.00022 0.00000 -0.00299 -0.00299 2.10346 A24 2.02368 0.00004 0.00000 0.00138 0.00138 2.02506 A25 1.90152 -0.00056 0.00000 -0.00759 -0.00760 1.89392 A26 1.90438 -0.00002 0.00000 -0.00108 -0.00109 1.90329 A27 2.35282 0.00001 0.00000 0.00086 0.00086 2.35368 A28 2.02598 0.00001 0.00000 0.00022 0.00022 2.02620 A29 1.86359 0.00021 0.00000 0.00243 0.00242 1.86601 A30 2.09736 -0.00054 0.00000 -0.00231 -0.00233 2.09503 A31 2.19228 0.00023 0.00000 0.00304 0.00304 2.19532 A32 1.87084 -0.00038 0.00000 -0.00230 -0.00230 1.86854 A33 2.20102 0.00018 0.00000 -0.00028 -0.00028 2.20073 A34 2.10186 -0.00004 0.00000 0.00438 0.00439 2.10624 A35 1.61961 -0.00011 0.00000 0.00021 0.00020 1.61981 A36 1.49794 0.00082 0.00000 0.01058 0.01058 1.50852 A37 1.57433 -0.00008 0.00000 -0.01127 -0.01127 1.56306 A38 1.90154 0.00040 0.00000 0.00159 0.00157 1.90311 A39 2.35535 -0.00045 0.00000 -0.00032 -0.00033 2.35502 A40 2.02628 0.00005 0.00000 -0.00129 -0.00127 2.02501 A41 1.88438 -0.00021 0.00000 -0.00056 -0.00057 1.88381 D1 -0.00941 0.00040 0.00000 -0.00026 -0.00026 -0.00967 D2 2.96258 0.00032 0.00000 0.00386 0.00386 2.96644 D3 -2.97667 0.00007 0.00000 -0.00645 -0.00645 -2.98312 D4 -0.00468 -0.00001 0.00000 -0.00233 -0.00234 -0.00701 D5 0.62641 -0.00031 0.00000 -0.00504 -0.00504 0.62137 D6 -2.93543 -0.00045 0.00000 -0.00097 -0.00097 -2.93641 D7 -2.69029 0.00003 0.00000 0.00131 0.00131 -2.68898 D8 0.03106 -0.00012 0.00000 0.00538 0.00538 0.03643 D9 -0.58952 -0.00032 0.00000 0.00217 0.00217 -0.58735 D10 2.93525 0.00004 0.00000 -0.00029 -0.00028 2.93498 D11 2.72223 -0.00023 0.00000 -0.00190 -0.00190 2.72033 D12 -0.03618 0.00013 0.00000 -0.00435 -0.00435 -0.04053 D13 0.54498 0.00008 0.00000 0.00142 0.00142 0.54641 D14 2.69978 0.00038 0.00000 0.00595 0.00595 2.70574 D15 -1.55997 0.00016 0.00000 0.00112 0.00112 -1.55885 D16 -2.96058 -0.00046 0.00000 0.00135 0.00136 -2.95922 D17 -0.80578 -0.00016 0.00000 0.00588 0.00589 -0.79989 D18 1.21766 -0.00038 0.00000 0.00105 0.00105 1.21871 D19 0.04339 0.00004 0.00000 -0.00586 -0.00586 0.03753 D20 2.21038 0.00018 0.00000 -0.00222 -0.00223 2.20815 D21 -2.04250 0.00006 0.00000 -0.00198 -0.00198 -2.04448 D22 -2.11309 -0.00008 0.00000 -0.01111 -0.01110 -2.12419 D23 0.05390 0.00006 0.00000 -0.00747 -0.00747 0.04643 D24 2.08421 -0.00006 0.00000 -0.00722 -0.00722 2.07699 D25 2.13339 0.00013 0.00000 -0.00615 -0.00615 2.12724 D26 -1.98281 0.00027 0.00000 -0.00251 -0.00251 -1.98532 D27 0.04751 0.00015 0.00000 -0.00227 -0.00227 0.04524 D28 -0.70910 0.00098 0.00000 -0.00626 -0.00626 -0.71536 D29 1.48393 0.00091 0.00000 -0.00337 -0.00337 1.48056 D30 -2.73932 0.00084 0.00000 -0.00456 -0.00456 -2.74388 D31 -0.61820 0.00003 0.00000 0.00801 0.00801 -0.61019 D32 2.92421 0.00023 0.00000 0.00518 0.00518 2.92939 D33 -2.78356 0.00001 0.00000 0.00579 0.00579 -2.77777 D34 0.75886 0.00021 0.00000 0.00297 0.00296 0.76182 D35 1.48492 0.00007 0.00000 0.00536 0.00536 1.49028 D36 -1.25585 0.00027 0.00000 0.00253 0.00253 -1.25332 D37 0.02194 0.00075 0.00000 0.00931 0.00930 0.03123 D38 -1.87716 0.00032 0.00000 0.00745 0.00743 -1.86973 D39 2.37873 0.00028 0.00000 0.00819 0.00822 2.38694 D40 -0.00231 0.00024 0.00000 -0.00497 -0.00498 -0.00729 D41 2.64150 0.00016 0.00000 0.00164 0.00163 2.64313 D42 3.13580 0.00031 0.00000 -0.00777 -0.00777 3.12803 D43 -0.50357 0.00023 0.00000 -0.00115 -0.00116 -0.50473 D44 -0.00410 -0.00016 0.00000 0.00907 0.00906 0.00496 D45 3.14024 -0.00021 0.00000 0.01128 0.01127 -3.13168 D46 0.00742 -0.00022 0.00000 -0.00093 -0.00092 0.00649 D47 2.65803 -0.00076 0.00000 0.00401 0.00401 2.66204 D48 -2.60162 0.00015 0.00000 -0.00603 -0.00604 -2.60766 D49 0.04899 -0.00040 0.00000 -0.00109 -0.00110 0.04789 D50 -1.52071 -0.00071 0.00000 -0.00477 -0.00477 -1.52549 D51 -0.01023 0.00013 0.00000 0.00653 0.00653 -0.00369 D52 3.13789 -0.00043 0.00000 0.01102 0.01102 -3.13428 D53 2.07844 -0.00028 0.00000 -0.00795 -0.00796 2.07049 D54 -2.69426 0.00056 0.00000 0.00335 0.00335 -2.69090 D55 0.45386 -0.00001 0.00000 0.00784 0.00783 0.46169 D56 1.60621 0.00017 0.00000 -0.00589 -0.00589 1.60032 D57 0.00873 0.00002 0.00000 -0.00962 -0.00963 -0.00090 D58 -3.13800 0.00047 0.00000 -0.01316 -0.01316 3.13203 Item Value Threshold Converged? Maximum Force 0.001215 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.020657 0.001800 NO RMS Displacement 0.004882 0.001200 NO Predicted change in Energy=-2.913335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183792 0.688853 -1.383267 2 6 0 -1.168365 -0.707662 -1.352637 3 6 0 0.000826 -1.343560 -0.939677 4 6 0 1.325963 -0.739330 -1.251986 5 6 0 1.302984 0.782163 -1.306727 6 6 0 -0.029991 1.365364 -0.986798 7 1 0 -2.123501 1.232287 -1.557628 8 1 0 -2.097663 -1.277561 -1.496156 9 1 0 0.002421 -2.422177 -0.713723 10 1 0 2.092732 -1.083217 -0.507627 11 1 0 2.090753 1.205853 -0.626583 12 1 0 -0.052012 2.452880 -0.808931 13 1 0 1.650758 -1.137567 -2.253846 14 1 0 1.570539 1.116112 -2.348647 15 6 0 1.129837 1.191784 1.578364 16 6 0 -0.205276 0.757836 1.082089 17 6 0 -0.218336 -0.651351 1.118841 18 6 0 1.102859 -1.086347 1.645428 19 1 0 -1.074862 1.409023 1.209379 20 1 0 -1.101026 -1.283792 1.236974 21 8 0 1.889103 0.052457 1.912032 22 8 0 1.678396 2.269571 1.743071 23 8 0 1.626984 -2.164518 1.874431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396936 0.000000 3 C 2.393908 1.393525 0.000000 4 C 2.890642 2.496559 1.489503 0.000000 5 C 2.489702 2.886044 2.519730 1.522651 0.000000 6 C 1.395031 2.393151 2.709509 2.517672 1.489731 7 H 1.099443 2.172028 3.395529 3.984908 3.465019 8 H 2.171334 1.099536 2.172023 3.474267 3.980295 9 H 3.396160 2.172214 1.102031 2.207593 3.508692 10 H 3.826563 3.389666 2.151863 1.122614 2.177592 11 H 3.400368 3.848447 3.311394 2.181689 1.123695 12 H 2.173150 3.395716 3.799059 3.505042 2.207965 13 H 3.482585 2.990727 2.119375 1.125970 2.168720 14 H 2.949720 3.437991 3.240244 2.169136 1.126368 15 C 3.791711 4.180956 3.747420 3.431988 2.919164 16 C 2.653343 3.000519 2.923334 3.167665 2.825222 17 C 2.998132 2.648382 2.182815 2.830798 3.201993 18 C 4.189642 3.780246 2.821950 2.926637 3.499515 19 H 2.693014 3.324609 3.654074 4.054343 3.518223 20 H 3.280829 2.653780 2.440382 3.518755 4.064216 21 O 4.550459 4.536955 3.694144 3.309843 3.352077 22 O 4.523801 5.152803 4.802717 4.260054 3.413882 23 O 5.162828 4.511139 3.352248 3.449096 4.348296 6 7 8 9 10 6 C 0.000000 7 H 2.174014 0.000000 8 H 3.394078 2.510734 0.000000 9 H 3.797511 4.311244 2.516485 0.000000 10 H 3.275836 4.923482 4.309799 2.490922 0.000000 11 H 2.157024 4.315956 4.946346 4.187043 2.292160 12 H 1.102186 2.518226 4.309659 4.876291 4.146649 13 H 3.270320 4.510649 3.826794 2.596001 1.802103 14 H 2.116236 3.779568 4.462300 4.201365 2.915320 15 C 2.820529 4.518881 5.095792 4.425544 3.233288 16 C 2.163356 3.297392 3.790953 3.657945 3.346268 17 C 2.921699 3.786981 3.280582 2.557899 2.858835 18 C 3.771320 5.103433 4.488815 2.925918 2.369706 19 H 2.432459 2.964322 3.947630 4.420063 4.380984 20 H 3.620816 3.896910 2.909180 2.513709 3.644716 21 O 3.716163 5.434292 5.411008 4.071606 2.680666 22 O 3.344901 5.140524 6.110104 5.554928 4.059372 23 O 4.836555 6.114201 5.101034 3.066617 2.657129 11 12 13 14 15 11 H 0.000000 12 H 2.485914 0.000000 13 H 2.886728 4.228300 0.000000 14 H 1.801162 2.605830 2.257099 0.000000 15 C 2.405275 2.947254 4.514761 3.952387 0.000000 16 C 2.896899 2.544134 4.262145 3.879669 1.489001 17 C 3.439128 3.657898 3.886507 4.283395 2.329351 18 C 3.375226 4.459118 3.937913 4.584996 2.279278 19 H 3.665126 2.491874 5.089996 4.443365 2.245894 20 H 4.456302 4.387354 4.447418 5.074789 3.349891 21 O 2.795631 4.115046 4.339068 4.402981 1.409215 22 O 2.629980 3.088791 5.252114 4.252559 1.220521 23 O 4.222506 5.598199 4.254159 5.347908 3.405815 16 17 18 19 20 16 C 0.000000 17 C 1.409727 0.000000 18 C 2.330146 1.487304 0.000000 19 H 1.093813 2.233154 3.340581 0.000000 20 H 2.234861 1.092281 2.250095 2.693083 0.000000 21 O 2.360676 2.359195 1.409302 3.334529 3.343970 22 O 2.504088 3.538226 3.406312 2.933564 4.539571 23 O 3.539087 2.503158 1.220492 4.529068 2.936677 21 22 23 21 O 0.000000 22 O 2.233504 0.000000 23 O 2.232733 4.436332 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333929 0.641187 -0.661219 2 6 0 2.301596 -0.754883 -0.624140 3 6 0 1.339667 -1.369456 0.175175 4 6 0 0.913170 -0.729073 1.450568 5 6 0 0.969846 0.792132 1.416066 6 6 0 1.392370 1.338385 0.096074 7 1 0 2.972658 1.164939 -1.386811 8 1 0 2.910055 -1.344257 -1.325135 9 1 0 1.147565 -2.451221 0.089417 10 1 0 -0.121599 -1.066606 1.725496 11 1 0 -0.022143 1.223389 1.720476 12 1 0 1.250750 2.422080 -0.046628 13 1 0 1.598461 -1.103372 2.261793 14 1 0 1.718226 1.149006 2.178478 15 6 0 -1.400674 1.151171 -0.249240 16 6 0 -0.279632 0.693744 -1.115930 17 6 0 -0.302293 -0.715765 -1.105970 18 6 0 -1.440770 -1.127742 -0.242131 19 1 0 0.065085 1.322024 -1.942284 20 1 0 0.058771 -1.370751 -1.902026 21 8 0 -2.080239 0.024939 0.256405 22 8 0 -1.829037 2.238866 0.101609 23 8 0 -1.908359 -2.196733 0.115949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223385 0.8851281 0.6775983 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9451613437 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502186657878E-01 A.U. after 13 cycles Convg = 0.9373D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080473 0.000108979 0.001349798 2 6 0.000277611 -0.000062696 -0.000239056 3 6 -0.000228003 0.000096133 0.001505894 4 6 -0.000705179 0.000564107 -0.000924069 5 6 -0.000106761 -0.000293556 -0.000537654 6 6 -0.000163219 0.000296971 -0.000022002 7 1 -0.000055580 -0.000086478 0.000336417 8 1 -0.000006169 0.000028991 -0.000056473 9 1 0.000152774 -0.000217735 -0.000631947 10 1 0.001152310 -0.000615683 -0.000248330 11 1 0.000001001 -0.000085925 -0.000093890 12 1 0.000123241 0.000090099 -0.000470470 13 1 0.000093754 -0.000250537 0.000116474 14 1 0.000178190 0.000165907 0.000094304 15 6 0.000053879 0.000141156 0.000244179 16 6 -0.000992226 0.000355686 0.000936512 17 6 -0.000254340 0.000270990 -0.000811960 18 6 -0.000206258 -0.000291162 -0.000203560 19 1 0.000370762 -0.000309203 -0.001336749 20 1 0.000170392 0.000001675 -0.000154135 21 8 0.000579186 0.000395665 -0.000124859 22 8 -0.000156149 0.000198684 0.000576993 23 8 -0.000198743 -0.000502068 0.000694582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505894 RMS 0.000482253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001295219 RMS 0.000317440 Search for a saddle point. Step number 25 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.18869 0.00269 0.01043 0.01436 0.01656 Eigenvalues --- 0.02383 0.02437 0.02813 0.03369 0.03836 Eigenvalues --- 0.03947 0.04359 0.04668 0.04761 0.05106 Eigenvalues --- 0.05500 0.05858 0.06418 0.06778 0.07770 Eigenvalues --- 0.08480 0.08805 0.09148 0.09602 0.10306 Eigenvalues --- 0.10797 0.11158 0.11527 0.13342 0.15503 Eigenvalues --- 0.15833 0.17009 0.18620 0.21854 0.23019 Eigenvalues --- 0.23514 0.27272 0.31341 0.31633 0.31942 Eigenvalues --- 0.33121 0.34461 0.34752 0.35446 0.36104 Eigenvalues --- 0.36754 0.37256 0.38541 0.39286 0.40028 Eigenvalues --- 0.41942 0.42226 0.47028 0.49051 0.53227 Eigenvalues --- 0.63052 0.70852 0.72669 0.86044 1.12664 Eigenvalues --- 1.20616 1.25527 1.78837 Eigenvectors required to have negative eigenvalues: D48 D47 R4 R21 R1 1 -0.26486 0.25927 0.23699 -0.23350 0.21898 D5 D13 D41 D9 R2 1 -0.21628 -0.21014 0.20443 0.20183 -0.19029 RFO step: Lambda0=1.235706135D-07 Lambda=-6.10076011D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967855 RMS(Int)= 0.00007804 Iteration 2 RMS(Cart)= 0.00014698 RMS(Int)= 0.00002045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63983 0.00003 0.00000 0.00119 0.00120 2.64102 R2 2.63623 -0.00010 0.00000 0.00034 0.00035 2.63657 R3 2.07765 -0.00005 0.00000 -0.00007 -0.00007 2.07757 R4 5.08906 -0.00053 0.00000 -0.01475 -0.01478 5.07428 R5 2.63338 0.00018 0.00000 -0.00045 -0.00045 2.63293 R6 2.07782 0.00000 0.00000 -0.00007 -0.00007 2.07775 R7 5.01492 -0.00085 0.00000 -0.01148 -0.01145 5.00347 R8 2.81475 0.00003 0.00000 -0.00040 -0.00040 2.81435 R9 2.08254 0.00008 0.00000 0.00048 0.00048 2.08302 R10 2.87739 0.00003 0.00000 -0.00010 -0.00011 2.87729 R11 2.12143 0.00111 0.00000 0.00015 0.00014 2.12157 R12 2.12778 0.00001 0.00000 0.00071 0.00071 2.12848 R13 2.81518 0.00014 0.00000 0.00114 0.00113 2.81632 R14 2.12348 -0.00009 0.00000 -0.00023 -0.00023 2.12325 R15 2.12853 0.00000 0.00000 0.00018 0.00018 2.12870 R16 2.08283 0.00001 0.00000 0.00026 0.00026 2.08309 R17 4.47809 0.00130 0.00000 0.03725 0.03724 4.51534 R18 2.81380 0.00050 0.00000 0.00172 0.00171 2.81551 R19 2.66303 0.00042 0.00000 -0.00016 -0.00018 2.66285 R20 2.30645 0.00018 0.00000 0.00004 0.00004 2.30649 R21 2.66400 0.00020 0.00000 -0.00035 -0.00034 2.66366 R22 2.06701 -0.00051 0.00000 -0.00221 -0.00220 2.06480 R23 2.81060 0.00020 0.00000 -0.00153 -0.00151 2.80909 R24 2.06411 0.00002 0.00000 -0.00059 -0.00060 2.06351 R25 2.66320 0.00067 0.00000 0.00102 0.00102 2.66422 R26 2.30640 0.00049 0.00000 0.00010 0.00010 2.30650 A1 2.05944 0.00014 0.00000 0.00065 0.00063 2.06007 A2 2.10255 -0.00010 0.00000 -0.00079 -0.00078 2.10177 A3 2.10864 0.00000 0.00000 0.00036 0.00037 2.10901 A4 2.06230 0.00003 0.00000 0.00017 0.00017 2.06246 A5 2.10129 -0.00004 0.00000 -0.00017 -0.00016 2.10113 A6 2.10747 -0.00002 0.00000 0.00004 0.00005 2.10752 A7 2.09345 -0.00018 0.00000 -0.00111 -0.00112 2.09233 A8 2.10436 0.00022 0.00000 0.00300 0.00300 2.10736 A9 2.02500 -0.00013 0.00000 -0.00295 -0.00294 2.02205 A10 1.98173 0.00012 0.00000 -0.00018 -0.00021 1.98151 A11 1.92235 -0.00028 0.00000 0.00404 0.00401 1.92636 A12 1.87519 0.00004 0.00000 -0.00080 -0.00078 1.87441 A13 1.91797 0.00022 0.00000 0.00136 0.00140 1.91937 A14 1.90263 -0.00014 0.00000 -0.00052 -0.00052 1.90211 A15 1.85939 0.00003 0.00000 -0.00430 -0.00431 1.85509 A16 1.97900 0.00001 0.00000 0.00161 0.00156 1.98057 A17 1.92242 0.00000 0.00000 0.00082 0.00084 1.92326 A18 1.90279 0.00003 0.00000 -0.00050 -0.00049 1.90230 A19 1.92804 -0.00009 0.00000 -0.00013 -0.00012 1.92792 A20 1.87039 0.00013 0.00000 -0.00085 -0.00084 1.86955 A21 1.85624 -0.00009 0.00000 -0.00120 -0.00120 1.85503 A22 2.08193 -0.00004 0.00000 0.00142 0.00140 2.08334 A23 2.10346 0.00010 0.00000 0.00039 0.00040 2.10386 A24 2.02506 -0.00006 0.00000 -0.00253 -0.00252 2.02254 A25 1.89392 -0.00029 0.00000 -0.01760 -0.01764 1.87628 A26 1.90329 0.00012 0.00000 0.00063 0.00061 1.90390 A27 2.35368 -0.00009 0.00000 -0.00128 -0.00127 2.35241 A28 2.02620 -0.00003 0.00000 0.00064 0.00065 2.02685 A29 1.86601 -0.00022 0.00000 -0.00212 -0.00211 1.86389 A30 2.09503 0.00009 0.00000 0.00185 0.00184 2.09688 A31 2.19532 0.00009 0.00000 -0.00036 -0.00036 2.19496 A32 1.86854 0.00035 0.00000 0.00255 0.00253 1.87106 A33 2.20073 -0.00008 0.00000 0.00413 0.00412 2.20486 A34 2.10624 -0.00041 0.00000 -0.00309 -0.00309 2.10316 A35 1.61981 0.00002 0.00000 0.00230 0.00230 1.62211 A36 1.50852 0.00083 0.00000 0.01917 0.01921 1.52773 A37 1.56306 -0.00014 0.00000 -0.02005 -0.02007 1.54299 A38 1.90311 -0.00017 0.00000 -0.00112 -0.00116 1.90195 A39 2.35502 -0.00012 0.00000 0.00087 0.00086 2.35588 A40 2.02501 0.00030 0.00000 0.00021 0.00025 2.02527 A41 1.88381 -0.00007 0.00000 0.00007 0.00006 1.88387 D1 -0.00967 0.00051 0.00000 -0.00209 -0.00210 -0.01177 D2 2.96644 0.00031 0.00000 -0.00174 -0.00174 2.96470 D3 -2.98312 0.00024 0.00000 -0.00356 -0.00357 -2.98669 D4 -0.00701 0.00004 0.00000 -0.00321 -0.00321 -0.01022 D5 0.62137 -0.00043 0.00000 -0.00510 -0.00510 0.61627 D6 -2.93641 -0.00042 0.00000 -0.00765 -0.00765 -2.94405 D7 -2.68898 -0.00017 0.00000 -0.00374 -0.00374 -2.69272 D8 0.03643 -0.00016 0.00000 -0.00629 -0.00629 0.03015 D9 -0.58735 -0.00023 0.00000 -0.00133 -0.00131 -0.58866 D10 2.93498 0.00010 0.00000 0.00253 0.00255 2.93752 D11 2.72033 -0.00003 0.00000 -0.00165 -0.00165 2.71868 D12 -0.04053 0.00030 0.00000 0.00220 0.00221 -0.03832 D13 0.54641 -0.00013 0.00000 0.01143 0.01143 0.55783 D14 2.70574 0.00003 0.00000 0.01619 0.01621 2.72194 D15 -1.55885 -0.00006 0.00000 0.01276 0.01276 -1.54609 D16 -2.95922 -0.00037 0.00000 0.00899 0.00899 -2.95023 D17 -0.79989 -0.00021 0.00000 0.01375 0.01377 -0.78612 D18 1.21871 -0.00030 0.00000 0.01031 0.01032 1.22902 D19 0.03753 0.00015 0.00000 -0.01687 -0.01688 0.02064 D20 2.20815 0.00004 0.00000 -0.01522 -0.01523 2.19292 D21 -2.04448 -0.00005 0.00000 -0.01648 -0.01648 -2.06096 D22 -2.12419 0.00026 0.00000 -0.02308 -0.02307 -2.14726 D23 0.04643 0.00016 0.00000 -0.02142 -0.02141 0.02502 D24 2.07699 0.00006 0.00000 -0.02269 -0.02267 2.05432 D25 2.12724 0.00019 0.00000 -0.01837 -0.01838 2.10887 D26 -1.98532 0.00008 0.00000 -0.01671 -0.01672 -2.00204 D27 0.04524 -0.00001 0.00000 -0.01798 -0.01798 0.02726 D28 -0.71536 0.00040 0.00000 -0.01541 -0.01541 -0.73077 D29 1.48056 0.00051 0.00000 -0.01180 -0.01181 1.46875 D30 -2.74388 0.00047 0.00000 -0.01414 -0.01413 -2.75802 D31 -0.61019 0.00008 0.00000 0.01497 0.01498 -0.59522 D32 2.92939 0.00004 0.00000 0.01678 0.01678 2.94617 D33 -2.77777 0.00014 0.00000 0.01278 0.01279 -2.76498 D34 0.76182 0.00010 0.00000 0.01459 0.01459 0.77641 D35 1.49028 0.00022 0.00000 0.01475 0.01475 1.50503 D36 -1.25332 0.00018 0.00000 0.01656 0.01655 -1.23676 D37 0.03123 0.00010 0.00000 0.01383 0.01378 0.04501 D38 -1.86973 0.00025 0.00000 0.01448 0.01435 -1.85538 D39 2.38694 -0.00002 0.00000 0.01356 0.01362 2.40057 D40 -0.00729 0.00031 0.00000 -0.00126 -0.00127 -0.00855 D41 2.64313 0.00024 0.00000 -0.00261 -0.00262 2.64052 D42 3.12803 0.00041 0.00000 -0.00225 -0.00225 3.12579 D43 -0.50473 0.00035 0.00000 -0.00360 -0.00360 -0.50833 D44 0.00496 -0.00021 0.00000 0.00838 0.00838 0.01334 D45 -3.13168 -0.00029 0.00000 0.00917 0.00916 -3.12252 D46 0.00649 -0.00027 0.00000 -0.00596 -0.00596 0.00053 D47 2.66204 -0.00065 0.00000 0.00056 0.00058 2.66262 D48 -2.60766 -0.00020 0.00000 -0.00527 -0.00526 -2.61292 D49 0.04789 -0.00058 0.00000 0.00125 0.00128 0.04917 D50 -1.52549 -0.00073 0.00000 -0.00970 -0.00974 -1.53522 D51 -0.00369 0.00015 0.00000 0.01134 0.01133 0.00764 D52 -3.13428 -0.00053 0.00000 0.01631 0.01630 -3.11798 D53 2.07049 -0.00047 0.00000 -0.01809 -0.01811 2.05238 D54 -2.69090 0.00041 0.00000 0.00295 0.00296 -2.68795 D55 0.46169 -0.00027 0.00000 0.00791 0.00793 0.46962 D56 1.60032 0.00035 0.00000 -0.00304 -0.00303 1.59728 D57 -0.00090 0.00004 0.00000 -0.01211 -0.01210 -0.01299 D58 3.13203 0.00058 0.00000 -0.01602 -0.01600 3.11603 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.039079 0.001800 NO RMS Displacement 0.009740 0.001200 NO Predicted change in Energy=-3.076731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182865 0.688403 -1.380711 2 6 0 -1.170146 -0.708758 -1.349422 3 6 0 -0.001383 -1.346896 -0.939527 4 6 0 1.323268 -0.745344 -1.257995 5 6 0 1.305650 0.776584 -1.299406 6 6 0 -0.027706 1.363697 -0.985481 7 1 0 -2.121782 1.232798 -1.556087 8 1 0 -2.100989 -1.276698 -1.490403 9 1 0 0.002275 -2.425988 -0.714625 10 1 0 2.099223 -1.100137 -0.528307 11 1 0 2.089942 1.192445 -0.610664 12 1 0 -0.045975 2.452632 -0.815175 13 1 0 1.636554 -1.135716 -2.267011 14 1 0 1.582570 1.118360 -2.336430 15 6 0 1.124461 1.198991 1.583637 16 6 0 -0.208359 0.762289 1.080948 17 6 0 -0.216481 -0.646709 1.119498 18 6 0 1.105112 -1.079808 1.644394 19 1 0 -1.080089 1.409490 1.203809 20 1 0 -1.094595 -1.285680 1.233579 21 8 0 1.884011 0.061755 1.923343 22 8 0 1.669896 2.278436 1.748013 23 8 0 1.636742 -2.157048 1.860398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397569 0.000000 3 C 2.394366 1.393284 0.000000 4 C 2.889878 2.495358 1.489291 0.000000 5 C 2.491403 2.887612 2.519328 1.522594 0.000000 6 C 1.395214 2.394304 2.711111 2.519415 1.490331 7 H 1.099403 2.172087 3.395742 3.983752 3.467175 8 H 2.171775 1.099500 2.171805 3.473023 3.982164 9 H 3.398185 2.174033 1.102286 2.205638 3.506740 10 H 3.833741 3.393550 2.154655 1.122688 2.178631 11 H 3.399750 3.845583 3.306062 2.182168 1.123575 12 H 2.173672 3.397582 3.801824 3.506846 2.206922 13 H 3.473048 2.983594 2.118879 1.126344 2.168559 14 H 2.957345 3.448186 3.246187 2.168791 1.126461 15 C 3.791017 4.184203 3.757050 3.448889 2.919450 16 C 2.648563 2.999284 2.928109 3.176396 2.821083 17 C 2.994573 2.647431 2.185432 2.834260 3.192764 18 C 4.184814 3.778546 2.823529 2.929731 3.486024 19 H 2.685195 3.318745 3.654471 4.059546 3.515452 20 H 3.277089 2.647723 2.433362 3.513683 4.053408 21 O 4.551394 4.542307 3.706080 3.329677 3.351357 22 O 4.522761 5.155896 4.812388 4.277790 3.416870 23 O 5.152821 4.503233 3.343558 3.437375 4.324371 6 7 8 9 10 6 C 0.000000 7 H 2.174369 0.000000 8 H 3.394869 2.510442 0.000000 9 H 3.799471 4.313513 2.519210 0.000000 10 H 3.286839 4.931105 4.312608 2.487929 0.000000 11 H 2.157371 4.316720 4.943128 4.178783 2.294079 12 H 1.102323 2.519110 4.311254 4.879895 4.160088 13 H 3.264835 4.498929 3.819977 2.597224 1.799561 14 H 2.116185 3.787381 4.474446 4.205947 2.908258 15 C 2.820458 4.516315 5.097282 4.436416 3.270543 16 C 2.159736 3.291887 3.788319 3.665182 3.373910 17 C 2.916900 3.784372 3.280220 2.564702 2.878080 18 C 3.764338 5.099419 4.488297 2.931454 2.389414 19 H 2.429526 2.955227 3.939114 4.422984 4.405278 20 H 3.616861 3.896162 2.903961 2.509766 3.652279 21 O 3.716312 5.433613 5.415288 4.085177 2.721561 22 O 3.345234 5.136853 6.111128 5.565712 4.096426 23 O 4.823387 6.106548 5.096422 3.061790 2.652709 11 12 13 14 15 11 H 0.000000 12 H 2.488381 0.000000 13 H 2.892988 4.220778 0.000000 14 H 1.800329 2.597433 2.255790 0.000000 15 C 2.397321 2.948870 4.532172 3.947567 0.000000 16 C 2.885962 2.545370 4.267898 3.874621 1.489905 17 C 3.419873 3.657587 3.891184 4.277322 2.328123 18 C 3.349375 4.455627 3.947740 4.572403 2.279690 19 H 3.659032 2.496764 5.089677 4.439347 2.246914 20 H 4.436622 4.389985 4.442499 5.068687 3.349678 21 O 2.782455 4.115898 4.365116 4.399198 1.409121 22 O 2.630432 3.089416 5.270480 4.246890 1.220541 23 O 4.186961 5.589220 4.251897 5.323965 3.406175 16 17 18 19 20 16 C 0.000000 17 C 1.409548 0.000000 18 C 2.331522 1.486505 0.000000 19 H 1.092647 2.231788 3.341530 0.000000 20 H 2.236713 1.091963 2.247190 2.695373 0.000000 21 O 2.361861 2.357997 1.409844 3.334667 3.341175 22 O 2.504301 3.536936 3.406981 2.934901 4.539821 23 O 3.540405 2.502897 1.220547 4.531277 2.934687 21 22 23 21 O 0.000000 22 O 2.233889 0.000000 23 O 2.233426 4.437031 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323949 0.670464 -0.656414 2 6 0 2.308399 -0.726828 -0.633310 3 6 0 1.356765 -1.360974 0.162613 4 6 0 0.929118 -0.738422 1.446176 5 6 0 0.954271 0.783766 1.421622 6 6 0 1.375214 1.349538 0.108688 7 1 0 2.956779 1.208328 -1.376772 8 1 0 2.921834 -1.301630 -1.341972 9 1 0 1.176787 -2.444555 0.070456 10 1 0 -0.093760 -1.100435 1.734438 11 1 0 -0.047846 1.193155 1.722594 12 1 0 1.225662 2.434292 -0.018036 13 1 0 1.631009 -1.103569 2.247842 14 1 0 1.689718 1.150763 2.191911 15 6 0 -1.415159 1.142019 -0.245905 16 6 0 -0.285064 0.701860 -1.111331 17 6 0 -0.295775 -0.707646 -1.109547 18 6 0 -1.427881 -1.137636 -0.247489 19 1 0 0.057045 1.336806 -1.932113 20 1 0 0.073517 -1.358380 -1.904878 21 8 0 -2.086943 0.006009 0.247865 22 8 0 -1.853836 2.223507 0.111399 23 8 0 -1.875941 -2.213468 0.115225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217210 0.8854356 0.6776656 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9157768852 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502436632619E-01 A.U. after 14 cycles Convg = 0.8532D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267968 -0.000314011 0.001100270 2 6 0.000305299 0.000397362 -0.000128608 3 6 0.000218190 0.000088732 0.001156842 4 6 -0.000334270 0.000791585 -0.001129935 5 6 -0.000364030 -0.000100354 -0.000868071 6 6 0.000029276 -0.000149064 -0.000370270 7 1 -0.000032102 -0.000036421 0.000358320 8 1 -0.000028493 0.000050310 -0.000049911 9 1 -0.000193737 0.000017074 -0.000471508 10 1 0.000638360 -0.000481834 0.000255893 11 1 0.000040626 -0.000107051 -0.000043733 12 1 -0.000019864 -0.000020487 -0.000272784 13 1 -0.000078994 -0.000204547 0.000085478 14 1 0.000177906 0.000116946 0.000083688 15 6 -0.000278281 0.000238173 0.000267010 16 6 0.000163444 -0.000579966 0.001402197 17 6 -0.000565408 -0.000493809 -0.001161402 18 6 0.000386844 0.000269354 -0.000260456 19 1 -0.000158218 0.000253884 -0.001076966 20 1 -0.000267055 0.000195302 0.000072175 21 8 0.000565169 0.000285186 -0.000528817 22 8 -0.000167206 0.000074738 0.000665397 23 8 -0.000305424 -0.000291100 0.000915191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402197 RMS 0.000476811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001217644 RMS 0.000352754 Search for a saddle point. Step number 26 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.18839 0.00252 0.01178 0.01411 0.01656 Eigenvalues --- 0.02379 0.02440 0.02833 0.03351 0.03841 Eigenvalues --- 0.03904 0.04342 0.04522 0.04774 0.05064 Eigenvalues --- 0.05499 0.05873 0.06465 0.06773 0.07767 Eigenvalues --- 0.08482 0.08795 0.09123 0.09611 0.10297 Eigenvalues --- 0.10791 0.11165 0.11526 0.13293 0.15373 Eigenvalues --- 0.15826 0.16999 0.18623 0.21802 0.22895 Eigenvalues --- 0.23467 0.27259 0.31341 0.31616 0.31941 Eigenvalues --- 0.33123 0.34459 0.34750 0.35446 0.36070 Eigenvalues --- 0.36753 0.37247 0.38491 0.39272 0.40034 Eigenvalues --- 0.41934 0.42198 0.47017 0.49054 0.53206 Eigenvalues --- 0.62846 0.70821 0.72673 0.85832 1.12481 Eigenvalues --- 1.20586 1.25457 1.78266 Eigenvectors required to have negative eigenvalues: D48 D47 R4 R21 R1 1 -0.26506 0.25859 0.24019 -0.23384 0.21924 D5 D13 D41 D9 R2 1 -0.21543 -0.20977 0.20504 0.20186 -0.19080 RFO step: Lambda0=1.892185689D-08 Lambda=-3.83009979D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00428578 RMS(Int)= 0.00001119 Iteration 2 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64102 -0.00052 0.00000 -0.00149 -0.00149 2.63953 R2 2.63657 -0.00053 0.00000 -0.00051 -0.00051 2.63606 R3 2.07757 -0.00005 0.00000 0.00011 0.00011 2.07768 R4 5.07428 -0.00023 0.00000 -0.01044 -0.01043 5.06385 R5 2.63293 -0.00003 0.00000 0.00047 0.00047 2.63340 R6 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07775 R7 5.00347 -0.00056 0.00000 -0.00214 -0.00214 5.00134 R8 2.81435 -0.00015 0.00000 -0.00031 -0.00031 2.81404 R9 2.08302 -0.00011 0.00000 -0.00040 -0.00040 2.08262 R10 2.87729 -0.00015 0.00000 -0.00036 -0.00036 2.87693 R11 2.12157 0.00107 0.00000 -0.00075 -0.00075 2.12082 R12 2.12848 -0.00003 0.00000 0.00010 0.00010 2.12858 R13 2.81632 -0.00029 0.00000 -0.00071 -0.00071 2.81560 R14 2.12325 -0.00004 0.00000 0.00013 0.00013 2.12338 R15 2.12870 0.00000 0.00000 0.00003 0.00003 2.12873 R16 2.08309 -0.00006 0.00000 -0.00006 -0.00006 2.08303 R17 4.51534 0.00122 0.00000 0.01272 0.01272 4.52806 R18 2.81551 0.00020 0.00000 -0.00156 -0.00156 2.81395 R19 2.66285 0.00017 0.00000 0.00015 0.00015 2.66300 R20 2.30649 0.00008 0.00000 -0.00005 -0.00005 2.30643 R21 2.66366 -0.00006 0.00000 -0.00003 -0.00002 2.66363 R22 2.06480 0.00021 0.00000 0.00146 0.00146 2.06626 R23 2.80909 0.00044 0.00000 0.00129 0.00129 2.81038 R24 2.06351 0.00022 0.00000 0.00015 0.00015 2.06366 R25 2.66422 0.00036 0.00000 -0.00088 -0.00088 2.66334 R26 2.30650 0.00029 0.00000 -0.00005 -0.00005 2.30645 A1 2.06007 0.00018 0.00000 0.00018 0.00018 2.06026 A2 2.10177 -0.00008 0.00000 0.00008 0.00008 2.10185 A3 2.10901 -0.00008 0.00000 -0.00034 -0.00034 2.10867 A4 2.06246 -0.00001 0.00000 -0.00059 -0.00059 2.06187 A5 2.10113 -0.00005 0.00000 0.00055 0.00055 2.10168 A6 2.10752 0.00003 0.00000 0.00035 0.00035 2.10787 A7 2.09233 -0.00016 0.00000 -0.00003 -0.00004 2.09229 A8 2.10736 -0.00010 0.00000 -0.00270 -0.00270 2.10465 A9 2.02205 0.00022 0.00000 0.00268 0.00268 2.02473 A10 1.98151 0.00012 0.00000 -0.00008 -0.00009 1.98143 A11 1.92636 -0.00047 0.00000 0.00083 0.00083 1.92719 A12 1.87441 0.00018 0.00000 -0.00085 -0.00085 1.87356 A13 1.91937 0.00026 0.00000 0.00017 0.00017 1.91954 A14 1.90211 -0.00032 0.00000 -0.00005 -0.00005 1.90206 A15 1.85509 0.00022 0.00000 -0.00006 -0.00006 1.85503 A16 1.98057 -0.00015 0.00000 -0.00050 -0.00051 1.98006 A17 1.92326 0.00001 0.00000 -0.00038 -0.00038 1.92288 A18 1.90230 0.00005 0.00000 0.00030 0.00030 1.90260 A19 1.92792 -0.00007 0.00000 0.00063 0.00063 1.92855 A20 1.86955 0.00026 0.00000 0.00009 0.00010 1.86965 A21 1.85503 -0.00009 0.00000 -0.00010 -0.00010 1.85493 A22 2.08334 0.00015 0.00000 0.00170 0.00170 2.08504 A23 2.10386 -0.00009 0.00000 -0.00104 -0.00104 2.10282 A24 2.02254 -0.00001 0.00000 0.00060 0.00059 2.02313 A25 1.87628 0.00007 0.00000 -0.00361 -0.00362 1.87266 A26 1.90390 0.00006 0.00000 -0.00096 -0.00096 1.90294 A27 2.35241 0.00003 0.00000 0.00103 0.00103 2.35344 A28 2.02685 -0.00009 0.00000 -0.00006 -0.00006 2.02680 A29 1.86389 0.00020 0.00000 0.00265 0.00265 1.86654 A30 2.09688 -0.00011 0.00000 -0.00217 -0.00219 2.09469 A31 2.19496 -0.00007 0.00000 0.00328 0.00327 2.19823 A32 1.87106 -0.00022 0.00000 -0.00297 -0.00297 1.86809 A33 2.20486 -0.00026 0.00000 -0.00389 -0.00389 2.20097 A34 2.10316 0.00029 0.00000 0.00537 0.00536 2.10852 A35 1.62211 0.00002 0.00000 -0.00171 -0.00172 1.62039 A36 1.52773 0.00077 0.00000 0.00544 0.00544 1.53317 A37 1.54299 -0.00004 0.00000 -0.00333 -0.00333 1.53966 A38 1.90195 0.00017 0.00000 0.00153 0.00153 1.90348 A39 2.35588 -0.00036 0.00000 -0.00073 -0.00074 2.35514 A40 2.02527 0.00020 0.00000 -0.00081 -0.00080 2.02446 A41 1.88387 -0.00021 0.00000 -0.00023 -0.00023 1.88364 D1 -0.01177 0.00047 0.00000 -0.00119 -0.00119 -0.01296 D2 2.96470 0.00026 0.00000 0.00097 0.00097 2.96567 D3 -2.98669 0.00030 0.00000 -0.00057 -0.00057 -2.98726 D4 -0.01022 0.00009 0.00000 0.00159 0.00159 -0.00863 D5 0.61627 -0.00036 0.00000 -0.00093 -0.00093 0.61533 D6 -2.94405 -0.00022 0.00000 0.00263 0.00263 -2.94142 D7 -2.69272 -0.00019 0.00000 -0.00152 -0.00152 -2.69423 D8 0.03015 -0.00005 0.00000 0.00205 0.00205 0.03220 D9 -0.58866 -0.00010 0.00000 -0.00019 -0.00019 -0.58886 D10 2.93752 -0.00005 0.00000 -0.00059 -0.00059 2.93693 D11 2.71868 0.00011 0.00000 -0.00239 -0.00238 2.71630 D12 -0.03832 0.00016 0.00000 -0.00278 -0.00278 -0.04110 D13 0.55783 -0.00024 0.00000 0.00427 0.00427 0.56210 D14 2.72194 -0.00016 0.00000 0.00508 0.00508 2.72702 D15 -1.54609 -0.00004 0.00000 0.00497 0.00497 -1.54113 D16 -2.95023 -0.00035 0.00000 0.00353 0.00353 -2.94670 D17 -0.78612 -0.00027 0.00000 0.00434 0.00434 -0.78179 D18 1.22902 -0.00014 0.00000 0.00423 0.00423 1.23325 D19 0.02064 0.00016 0.00000 -0.00632 -0.00632 0.01433 D20 2.19292 -0.00003 0.00000 -0.00616 -0.00616 2.18676 D21 -2.06096 -0.00011 0.00000 -0.00632 -0.00632 -2.06728 D22 -2.14726 0.00048 0.00000 -0.00748 -0.00748 -2.15474 D23 0.02502 0.00028 0.00000 -0.00733 -0.00732 0.01769 D24 2.05432 0.00021 0.00000 -0.00749 -0.00749 2.04683 D25 2.10887 0.00025 0.00000 -0.00748 -0.00748 2.10138 D26 -2.00204 0.00005 0.00000 -0.00733 -0.00733 -2.00937 D27 0.02726 -0.00002 0.00000 -0.00749 -0.00749 0.01977 D28 -0.73077 0.00104 0.00000 -0.00393 -0.00392 -0.73470 D29 1.46875 0.00105 0.00000 -0.00331 -0.00331 1.46543 D30 -2.75802 0.00093 0.00000 -0.00331 -0.00331 -2.76133 D31 -0.59522 0.00008 0.00000 0.00503 0.00503 -0.59019 D32 2.94617 -0.00003 0.00000 0.00202 0.00202 2.94819 D33 -2.76498 0.00023 0.00000 0.00542 0.00542 -2.75955 D34 0.77641 0.00012 0.00000 0.00241 0.00241 0.77883 D35 1.50503 0.00023 0.00000 0.00516 0.00516 1.51019 D36 -1.23676 0.00012 0.00000 0.00215 0.00215 -1.23462 D37 0.04501 0.00068 0.00000 0.00847 0.00847 0.05347 D38 -1.85538 0.00048 0.00000 0.00668 0.00668 -1.84870 D39 2.40057 0.00032 0.00000 0.00757 0.00757 2.40814 D40 -0.00855 0.00034 0.00000 0.00035 0.00035 -0.00821 D41 2.64052 0.00038 0.00000 0.00815 0.00815 2.64866 D42 3.12579 0.00040 0.00000 0.00130 0.00130 3.12709 D43 -0.50833 0.00044 0.00000 0.00911 0.00910 -0.49923 D44 0.01334 -0.00031 0.00000 -0.00065 -0.00065 0.01269 D45 -3.12252 -0.00036 0.00000 -0.00141 -0.00141 -3.12393 D46 0.00053 -0.00023 0.00000 0.00008 0.00008 0.00061 D47 2.66262 -0.00055 0.00000 -0.00151 -0.00150 2.66113 D48 -2.61292 -0.00027 0.00000 -0.00630 -0.00632 -2.61924 D49 0.04917 -0.00059 0.00000 -0.00789 -0.00789 0.04128 D50 -1.53522 -0.00078 0.00000 -0.00569 -0.00570 -1.54092 D51 0.00764 0.00005 0.00000 -0.00046 -0.00047 0.00718 D52 -3.11798 -0.00072 0.00000 0.00078 0.00077 -3.11721 D53 2.05238 -0.00031 0.00000 -0.00135 -0.00135 2.05103 D54 -2.68795 0.00052 0.00000 0.00388 0.00388 -2.68406 D55 0.46962 -0.00025 0.00000 0.00512 0.00512 0.47474 D56 1.59728 0.00045 0.00000 0.00068 0.00068 1.59797 D57 -0.01299 0.00017 0.00000 0.00067 0.00068 -0.01232 D58 3.11603 0.00077 0.00000 -0.00031 -0.00030 3.11572 Item Value Threshold Converged? Maximum Force 0.001218 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.015723 0.001800 NO RMS Displacement 0.004294 0.001200 NO Predicted change in Energy=-1.917180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181585 0.689186 -1.380771 2 6 0 -1.171310 -0.707167 -1.347791 3 6 0 -0.002416 -1.346265 -0.938922 4 6 0 1.322252 -0.746944 -1.260729 5 6 0 1.307664 0.774916 -1.298685 6 6 0 -0.025376 1.363023 -0.987085 7 1 0 -2.119745 1.235130 -1.555756 8 1 0 -2.102761 -1.274182 -1.488442 9 1 0 -0.002718 -2.424862 -0.712651 10 1 0 2.100561 -1.105047 -0.535791 11 1 0 2.091116 1.187316 -0.606797 12 1 0 -0.043536 2.451812 -0.816050 13 1 0 1.629970 -1.135702 -2.272137 14 1 0 1.588083 1.118863 -2.334068 15 6 0 1.120386 1.200904 1.585579 16 6 0 -0.209382 0.758702 1.082058 17 6 0 -0.214866 -0.650336 1.119073 18 6 0 1.108889 -1.077468 1.645344 19 1 0 -1.081855 1.407308 1.198958 20 1 0 -1.094267 -1.287665 1.233205 21 8 0 1.883803 0.066065 1.924960 22 8 0 1.661575 2.282139 1.751996 23 8 0 1.644850 -2.152625 1.860877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396781 0.000000 3 C 2.393478 1.393533 0.000000 4 C 2.888958 2.495398 1.489124 0.000000 5 C 2.492078 2.888650 2.518958 1.522403 0.000000 6 C 1.394943 2.393525 2.709814 2.518520 1.489953 7 H 1.099463 2.171473 3.395169 3.982838 3.467711 8 H 2.171399 1.099495 2.172238 3.472830 3.983192 9 H 3.396087 2.172437 1.102075 2.207112 3.507010 10 H 3.834807 3.394524 2.154811 1.122291 2.178291 11 H 3.399668 3.844679 3.303364 2.181774 1.123645 12 H 2.172766 3.396141 3.800286 3.506444 2.206957 13 H 3.468370 2.980810 2.118131 1.126397 2.168398 14 H 2.960483 3.452735 3.248534 2.168861 1.126477 15 C 3.789480 4.182973 3.757906 3.454899 2.921561 16 C 2.648687 2.996372 2.925420 3.178289 2.823054 17 C 2.996346 2.646400 2.182841 2.834699 3.192961 18 C 4.186253 3.780911 2.825895 2.932580 3.483984 19 H 2.679673 3.311335 3.649368 4.058397 3.513964 20 H 3.278481 2.646593 2.431813 3.514492 4.053885 21 O 4.551125 4.543402 3.708682 3.335406 3.350566 22 O 4.520541 5.154597 4.814066 4.285673 3.421057 23 O 5.154892 4.507290 3.347025 3.438668 4.320536 6 7 8 9 10 6 C 0.000000 7 H 2.173965 0.000000 8 H 3.394369 2.510272 0.000000 9 H 3.797881 4.311400 2.517160 0.000000 10 H 3.288563 4.932316 4.313243 2.489373 0.000000 11 H 2.157552 4.316730 4.942153 4.176503 2.293481 12 H 1.102290 2.517563 4.309936 4.877941 4.162564 13 H 3.261159 4.493819 3.816626 2.599923 1.799248 14 H 2.115946 3.790419 4.479294 4.209231 2.905548 15 C 2.820931 4.513048 5.095521 4.437274 3.283041 16 C 2.163427 3.291586 3.784835 3.660433 3.380359 17 C 2.919833 3.786589 3.279096 2.559133 2.882106 18 C 3.764603 5.100904 4.491549 2.934499 2.396147 19 H 2.428352 2.948781 3.931255 4.416369 4.410108 20 H 3.619167 3.898000 2.902518 2.504208 3.656450 21 O 3.715787 5.432356 5.416666 4.089092 2.733822 22 O 3.345616 5.131845 6.108854 5.567784 4.110925 23 O 4.822896 6.109210 5.102372 3.067841 2.655016 11 12 13 14 15 11 H 0.000000 12 H 2.489874 0.000000 13 H 2.895242 4.217945 0.000000 14 H 1.800331 2.596788 2.255804 0.000000 15 C 2.397710 2.947424 4.538873 3.948304 0.000000 16 C 2.885867 2.548910 4.268794 3.876921 1.489079 17 C 3.416598 3.660243 3.890926 4.278419 2.329724 18 C 3.341579 4.454476 3.952413 4.570472 2.279184 19 H 3.657443 2.495866 5.086196 4.437797 2.245427 20 H 4.433712 4.391716 4.442070 5.070682 3.349900 21 O 2.776683 4.113339 4.373133 4.397175 1.409199 22 O 2.635725 3.087241 5.279799 4.249063 1.220512 23 O 4.176575 5.587256 4.256308 5.320096 3.405438 16 17 18 19 20 16 C 0.000000 17 C 1.409535 0.000000 18 C 2.329517 1.487188 0.000000 19 H 1.093419 2.234268 3.342564 0.000000 20 H 2.234611 1.092044 2.251209 2.695220 0.000000 21 O 2.360435 2.359470 1.409378 3.334837 3.343653 22 O 2.504028 3.538507 3.406434 2.932165 4.539528 23 O 3.538440 2.503136 1.220521 4.532790 2.940220 21 22 23 21 O 0.000000 22 O 2.233894 0.000000 23 O 2.232441 4.436132 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322592 0.675571 -0.654479 2 6 0 2.308695 -0.721050 -0.638603 3 6 0 1.359199 -1.359793 0.156633 4 6 0 0.934411 -0.743870 1.444144 5 6 0 0.953042 0.778299 1.424999 6 6 0 1.374240 1.349660 0.114999 7 1 0 2.953526 1.217996 -1.373169 8 1 0 2.922459 -1.291978 -1.350099 9 1 0 1.181464 -2.442885 0.057184 10 1 0 -0.084946 -1.111283 1.736475 11 1 0 -0.051616 1.181930 1.725537 12 1 0 1.222523 2.434439 -0.008610 13 1 0 1.642194 -1.108922 2.240730 14 1 0 1.685234 1.146067 2.198040 15 6 0 -1.415801 1.142052 -0.245864 16 6 0 -0.286477 0.700546 -1.110189 17 6 0 -0.295420 -0.708961 -1.109641 18 6 0 -1.428815 -1.137094 -0.247176 19 1 0 0.059751 1.339959 -1.926793 20 1 0 0.074829 -1.355155 -1.908333 21 8 0 -2.087575 0.006103 0.248285 22 8 0 -1.855213 2.223590 0.110288 23 8 0 -1.877138 -2.212484 0.116439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219228 0.8847848 0.6774882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8869716430 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502686938970E-01 A.U. after 13 cycles Convg = 0.8786D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140382 0.000532365 0.001053181 2 6 0.000528380 -0.000446601 -0.000364310 3 6 -0.000229714 -0.000126911 0.001207713 4 6 -0.000405248 0.000598927 -0.001322921 5 6 -0.000292536 -0.000066567 -0.000863582 6 6 -0.000070361 0.000178547 -0.000348950 7 1 -0.000033069 -0.000016878 0.000351336 8 1 -0.000024523 0.000031944 0.000031252 9 1 0.000109875 -0.000177454 -0.000562653 10 1 0.000706067 -0.000563127 0.000508211 11 1 -0.000019769 -0.000050588 -0.000046580 12 1 0.000067760 0.000020177 -0.000246029 13 1 -0.000039157 -0.000206049 0.000067653 14 1 0.000186808 0.000101644 0.000082075 15 6 -0.000083202 0.000029584 0.000383592 16 6 -0.000762458 0.000329618 0.001086490 17 6 -0.000189223 0.000641149 -0.000749120 18 6 0.000094558 -0.000427848 -0.000518923 19 1 0.000110838 -0.000325756 -0.000990840 20 1 0.000095145 -0.000111865 0.000186650 21 8 0.000589999 0.000424746 -0.000495251 22 8 -0.000153339 0.000136959 0.000612977 23 8 -0.000327215 -0.000506016 0.000938031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322921 RMS 0.000476054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001189336 RMS 0.000350922 Search for a saddle point. Step number 27 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.18880 -0.00125 0.01223 0.01422 0.01648 Eigenvalues --- 0.02410 0.02447 0.02675 0.03401 0.03760 Eigenvalues --- 0.03856 0.04190 0.04399 0.04747 0.05064 Eigenvalues --- 0.05502 0.05885 0.06455 0.06771 0.07872 Eigenvalues --- 0.08594 0.08788 0.09055 0.09711 0.10284 Eigenvalues --- 0.10782 0.11152 0.11523 0.13194 0.15193 Eigenvalues --- 0.15826 0.16888 0.18628 0.21959 0.22724 Eigenvalues --- 0.23443 0.27261 0.31343 0.31589 0.31937 Eigenvalues --- 0.33127 0.34498 0.34782 0.35451 0.36019 Eigenvalues --- 0.36747 0.37209 0.38456 0.39298 0.40056 Eigenvalues --- 0.41915 0.42174 0.47015 0.49053 0.53191 Eigenvalues --- 0.62424 0.70784 0.72680 0.85420 1.12266 Eigenvalues --- 1.20562 1.25349 1.77329 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R4 R1 1 -0.27244 0.25410 -0.23410 0.22594 0.21937 D5 D41 D13 D9 D31 1 -0.21592 0.21124 -0.20317 0.20172 0.19532 RFO step: Lambda0=1.394006354D-06 Lambda=-1.39979531D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.06881905 RMS(Int)= 0.00312913 Iteration 2 RMS(Cart)= 0.00572646 RMS(Int)= 0.00071141 Iteration 3 RMS(Cart)= 0.00001864 RMS(Int)= 0.00071130 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00071130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63953 0.00054 0.00000 0.00904 0.00945 2.64899 R2 2.63606 -0.00040 0.00000 0.00497 0.00542 2.64148 R3 2.07768 -0.00004 0.00000 -0.00024 -0.00024 2.07744 R4 5.06385 -0.00012 0.00000 -0.14193 -0.14267 4.92118 R5 2.63340 -0.00009 0.00000 0.00054 0.00018 2.63358 R6 2.07775 0.00000 0.00000 -0.00139 -0.00139 2.07636 R7 5.00134 -0.00045 0.00000 -0.01222 -0.01085 4.99049 R8 2.81404 -0.00010 0.00000 -0.00088 -0.00101 2.81302 R9 2.08262 0.00006 0.00000 0.00194 0.00194 2.08456 R10 2.87693 0.00013 0.00000 0.00273 0.00213 2.87906 R11 2.12082 0.00119 0.00000 0.00167 0.00107 2.12190 R12 2.12858 0.00000 0.00000 0.00082 0.00082 2.12940 R13 2.81560 -0.00012 0.00000 0.00107 0.00102 2.81662 R14 2.12338 -0.00006 0.00000 0.00017 0.00017 2.12355 R15 2.12873 0.00000 0.00000 -0.00083 -0.00083 2.12790 R16 2.08303 -0.00002 0.00000 0.00061 0.00061 2.08364 R17 4.52806 0.00117 0.00000 0.19933 0.19882 4.72688 R18 2.81395 0.00044 0.00000 0.00247 0.00206 2.81602 R19 2.66300 0.00041 0.00000 -0.00020 -0.00060 2.66240 R20 2.30643 0.00014 0.00000 0.00034 0.00034 2.30677 R21 2.66363 -0.00008 0.00000 0.00265 0.00299 2.66662 R22 2.06626 -0.00036 0.00000 -0.00870 -0.00854 2.05772 R23 2.81038 0.00024 0.00000 -0.00348 -0.00258 2.80780 R24 2.06366 0.00010 0.00000 0.00044 0.00014 2.06380 R25 2.66334 0.00057 0.00000 0.00347 0.00362 2.66696 R26 2.30645 0.00047 0.00000 0.00044 0.00044 2.30689 A1 2.06026 0.00016 0.00000 0.00401 0.00347 2.06373 A2 2.10185 -0.00004 0.00000 0.00340 0.00362 2.10546 A3 2.10867 -0.00008 0.00000 -0.00454 -0.00438 2.10429 A4 2.06187 0.00003 0.00000 -0.00387 -0.00425 2.05762 A5 2.10168 -0.00003 0.00000 0.00037 0.00065 2.10233 A6 2.10787 -0.00003 0.00000 0.00330 0.00349 2.11135 A7 2.09229 -0.00029 0.00000 -0.01441 -0.01540 2.07689 A8 2.10465 0.00026 0.00000 0.00799 0.00811 2.11276 A9 2.02473 -0.00001 0.00000 -0.00306 -0.00253 2.02220 A10 1.98143 0.00031 0.00000 -0.00028 -0.00210 1.97932 A11 1.92719 -0.00063 0.00000 0.00271 0.00185 1.92904 A12 1.87356 0.00008 0.00000 -0.00797 -0.00707 1.86649 A13 1.91954 0.00026 0.00000 0.00294 0.00485 1.92439 A14 1.90206 -0.00030 0.00000 -0.00128 -0.00116 1.90090 A15 1.85503 0.00027 0.00000 0.00384 0.00361 1.85864 A16 1.98006 -0.00005 0.00000 0.00472 0.00217 1.98223 A17 1.92288 0.00004 0.00000 0.00034 0.00119 1.92407 A18 1.90260 0.00001 0.00000 -0.00212 -0.00159 1.90101 A19 1.92855 -0.00019 0.00000 -0.00898 -0.00825 1.92030 A20 1.86965 0.00028 0.00000 0.00828 0.00915 1.87880 A21 1.85493 -0.00008 0.00000 -0.00241 -0.00272 1.85222 A22 2.08504 0.00000 0.00000 0.01441 0.01335 2.09839 A23 2.10282 0.00006 0.00000 -0.00459 -0.00423 2.09858 A24 2.02313 0.00000 0.00000 -0.00069 -0.00027 2.02286 A25 1.87266 -0.00001 0.00000 -0.08838 -0.09137 1.78129 A26 1.90294 0.00016 0.00000 0.00452 0.00432 1.90725 A27 2.35344 -0.00006 0.00000 -0.00345 -0.00336 2.35008 A28 2.02680 -0.00010 0.00000 -0.00104 -0.00094 2.02585 A29 1.86654 -0.00028 0.00000 -0.01068 -0.01045 1.85609 A30 2.09469 0.00037 0.00000 0.02431 0.02397 2.11866 A31 2.19823 -0.00014 0.00000 -0.00549 -0.00548 2.19275 A32 1.86809 0.00048 0.00000 0.01209 0.01171 1.87980 A33 2.20097 -0.00021 0.00000 0.01109 0.01050 2.21147 A34 2.10852 -0.00041 0.00000 -0.03155 -0.03074 2.07778 A35 1.62039 0.00018 0.00000 -0.00020 -0.00079 1.61960 A36 1.53317 0.00078 0.00000 0.09983 0.10107 1.63424 A37 1.53966 -0.00017 0.00000 -0.07233 -0.07250 1.46716 A38 1.90348 -0.00027 0.00000 -0.00804 -0.00854 1.89494 A39 2.35514 -0.00013 0.00000 0.00416 0.00401 2.35914 A40 2.02446 0.00041 0.00000 0.00392 0.00457 2.02903 A41 1.88364 -0.00009 0.00000 0.00220 0.00267 1.88631 D1 -0.01296 0.00052 0.00000 0.00428 0.00393 -0.00903 D2 2.96567 0.00030 0.00000 0.00320 0.00348 2.96916 D3 -2.98726 0.00028 0.00000 -0.01444 -0.01492 -3.00219 D4 -0.00863 0.00006 0.00000 -0.01552 -0.01537 -0.02400 D5 0.61533 -0.00046 0.00000 -0.03914 -0.03947 0.57586 D6 -2.94142 -0.00030 0.00000 -0.01425 -0.01437 -2.95579 D7 -2.69423 -0.00022 0.00000 -0.01955 -0.01983 -2.71406 D8 0.03220 -0.00006 0.00000 0.00535 0.00527 0.03747 D9 -0.58886 -0.00008 0.00000 -0.03365 -0.03266 -0.62152 D10 2.93693 0.00007 0.00000 -0.00457 -0.00379 2.93314 D11 2.71630 0.00014 0.00000 -0.03227 -0.03193 2.68436 D12 -0.04110 0.00029 0.00000 -0.00319 -0.00306 -0.04416 D13 0.56210 -0.00026 0.00000 0.09964 0.09933 0.66143 D14 2.72702 -0.00017 0.00000 0.10541 0.10560 2.83262 D15 -1.54113 -0.00013 0.00000 0.10692 0.10688 -1.43424 D16 -2.94670 -0.00034 0.00000 0.07437 0.07439 -2.87231 D17 -0.78179 -0.00025 0.00000 0.08014 0.08067 -0.70112 D18 1.23325 -0.00021 0.00000 0.08165 0.08195 1.31520 D19 0.01433 0.00019 0.00000 -0.12551 -0.12573 -0.11141 D20 2.18676 -0.00007 0.00000 -0.13358 -0.13408 2.05268 D21 -2.06728 -0.00014 0.00000 -0.13752 -0.13761 -2.20489 D22 -2.15474 0.00058 0.00000 -0.13113 -0.13038 -2.28512 D23 0.01769 0.00033 0.00000 -0.13921 -0.13873 -0.12104 D24 2.04683 0.00026 0.00000 -0.14315 -0.14226 1.90458 D25 2.10138 0.00028 0.00000 -0.13667 -0.13679 1.96459 D26 -2.00937 0.00003 0.00000 -0.14474 -0.14514 -2.15451 D27 0.01977 -0.00004 0.00000 -0.14868 -0.14867 -0.12889 D28 -0.73470 0.00065 0.00000 -0.09190 -0.09085 -0.82554 D29 1.46543 0.00078 0.00000 -0.08819 -0.08868 1.37675 D30 -2.76133 0.00071 0.00000 -0.08599 -0.08545 -2.84677 D31 -0.59019 0.00010 0.00000 0.10393 0.10419 -0.48600 D32 2.94819 -0.00007 0.00000 0.08126 0.08124 3.02943 D33 -2.75955 0.00023 0.00000 0.10696 0.10742 -2.65213 D34 0.77883 0.00007 0.00000 0.08428 0.08447 0.86330 D35 1.51019 0.00027 0.00000 0.10982 0.10985 1.62004 D36 -1.23462 0.00010 0.00000 0.08715 0.08690 -1.14772 D37 0.05347 0.00019 0.00000 0.10348 0.10172 0.15520 D38 -1.84870 0.00043 0.00000 0.10758 0.10460 -1.74409 D39 2.40814 0.00005 0.00000 0.10482 0.10563 2.51377 D40 -0.00821 0.00034 0.00000 0.02511 0.02495 0.01674 D41 2.64866 0.00018 0.00000 0.03675 0.03671 2.68537 D42 3.12709 0.00045 0.00000 0.03099 0.03082 -3.12528 D43 -0.49923 0.00029 0.00000 0.04263 0.04258 -0.45665 D44 0.01269 -0.00029 0.00000 -0.01327 -0.01353 -0.00084 D45 -3.12393 -0.00037 0.00000 -0.01789 -0.01817 3.14109 D46 0.00061 -0.00026 0.00000 -0.02595 -0.02567 -0.02506 D47 2.66113 -0.00064 0.00000 -0.05276 -0.05248 2.60864 D48 -2.61924 -0.00026 0.00000 -0.04902 -0.04853 -2.66777 D49 0.04128 -0.00064 0.00000 -0.07583 -0.07534 -0.03407 D50 -1.54092 -0.00079 0.00000 -0.08658 -0.08783 -1.62875 D51 0.00718 0.00009 0.00000 0.01872 0.01834 0.02552 D52 -3.11721 -0.00072 0.00000 0.01565 0.01560 -3.10161 D53 2.05103 -0.00048 0.00000 -0.07475 -0.07591 1.97513 D54 -2.68406 0.00040 0.00000 0.03055 0.03027 -2.65379 D55 0.47474 -0.00041 0.00000 0.02748 0.02752 0.50226 D56 1.59797 0.00059 0.00000 0.03149 0.03104 1.62901 D57 -0.01232 0.00013 0.00000 -0.00287 -0.00245 -0.01476 D58 3.11572 0.00076 0.00000 -0.00042 -0.00026 3.11546 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.262377 0.001800 NO RMS Displacement 0.071392 0.001200 NO Predicted change in Energy=-6.164671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168482 0.689746 -1.360092 2 6 0 -1.182270 -0.711684 -1.331821 3 6 0 -0.018441 -1.367252 -0.934412 4 6 0 1.300268 -0.789775 -1.313125 5 6 0 1.333605 0.732287 -1.255108 6 6 0 0.004445 1.347524 -0.978725 7 1 0 -2.093940 1.255558 -1.538771 8 1 0 -2.123698 -1.262179 -1.465779 9 1 0 -0.023226 -2.446192 -0.704846 10 1 0 2.116985 -1.221188 -0.674635 11 1 0 2.082963 1.075918 -0.491458 12 1 0 0.002507 2.438535 -0.819204 13 1 0 1.512048 -1.119756 -2.369537 14 1 0 1.693326 1.127654 -2.246191 15 6 0 1.070881 1.255890 1.608473 16 6 0 -0.235102 0.782142 1.069414 17 6 0 -0.189874 -0.627891 1.101166 18 6 0 1.143880 -1.025600 1.621363 19 1 0 -1.135160 1.389944 1.147962 20 1 0 -1.035671 -1.305253 1.237283 21 8 0 1.873283 0.142912 1.928444 22 8 0 1.565072 2.351965 1.819390 23 8 0 1.715934 -2.086206 1.816583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401783 0.000000 3 C 2.394794 1.393629 0.000000 4 C 2.878527 2.483836 1.488588 0.000000 5 C 2.504650 2.901821 2.517725 1.523532 0.000000 6 C 1.397809 2.402771 2.715234 2.521711 1.490493 7 H 1.099337 2.178075 3.398835 3.969250 3.478842 8 H 2.175688 1.098761 2.173822 3.459771 3.996902 9 H 3.402214 2.178302 1.103102 2.205755 3.499500 10 H 3.862099 3.402436 2.156121 1.122859 2.183277 11 H 3.387558 3.816212 3.252873 2.183703 1.123735 12 H 2.173026 3.404461 3.807589 3.514276 2.207514 13 H 3.387996 2.915944 2.112637 1.126830 2.168838 14 H 3.027686 3.533877 3.297797 2.168327 1.126037 15 C 3.761336 4.194445 3.812317 3.573948 2.922889 16 C 2.604272 2.982377 2.946550 3.241107 2.804769 17 C 2.958315 2.628934 2.172469 2.841748 3.118189 18 C 4.144696 3.772375 2.828374 2.948100 3.376426 19 H 2.604174 3.250905 3.631181 4.091386 3.507429 20 H 3.277807 2.640854 2.398929 3.496700 3.997131 21 O 4.512852 4.549293 3.749020 3.421406 3.282319 22 O 4.510476 5.183045 4.891166 4.444468 3.482739 23 O 5.110483 4.494591 3.330604 3.413002 4.186331 6 7 8 9 10 6 C 0.000000 7 H 2.173782 0.000000 8 H 3.402465 2.518971 0.000000 9 H 3.803689 4.322758 2.528416 0.000000 10 H 3.339697 4.961137 4.314044 2.466180 0.000000 11 H 2.152077 4.309948 4.910397 4.109357 2.304649 12 H 1.102614 2.512429 4.316723 4.886133 4.229124 13 H 3.208535 4.397208 3.749095 2.624442 1.802479 14 H 2.123001 3.854891 4.570560 4.253782 2.857680 15 C 2.799871 4.463321 5.098729 4.500436 3.527440 16 C 2.138203 3.237596 3.764738 3.689855 3.547865 17 C 2.875060 3.760600 3.275852 2.568204 2.971038 18 C 3.700066 5.066913 4.501498 2.965041 2.501359 19 H 2.413151 2.855846 3.852611 4.402867 4.551518 20 H 3.609676 3.922265 2.914138 2.469545 3.688053 21 O 3.659956 5.385018 5.428709 4.151435 2.948928 22 O 3.357663 5.086031 6.120571 5.649492 4.392287 23 O 4.746940 6.077905 5.118173 3.084132 2.667446 11 12 13 14 15 11 H 0.000000 12 H 2.508474 0.000000 13 H 2.945184 4.164575 0.000000 14 H 1.798216 2.571687 2.258080 0.000000 15 C 2.338035 2.904082 4.654341 3.906702 0.000000 16 C 2.809990 2.523286 4.300713 3.851162 1.490172 17 C 3.256563 3.623231 3.896698 4.222935 2.322820 18 C 3.124462 4.388546 4.008953 4.460535 2.282694 19 H 3.625276 2.502713 5.067456 4.425992 2.257578 20 H 4.287703 4.395782 4.419778 5.049857 3.336885 21 O 2.601997 4.039711 4.494159 4.292980 1.408883 22 O 2.690078 3.067781 5.440842 4.247862 1.220692 23 O 3.932021 5.509673 4.301070 5.180303 3.410134 16 17 18 19 20 16 C 0.000000 17 C 1.411115 0.000000 18 C 2.339695 1.485826 0.000000 19 H 1.088898 2.228769 3.354547 0.000000 20 H 2.241943 1.092117 2.230732 2.698511 0.000000 21 O 2.364706 2.352688 1.411293 3.348876 3.322183 22 O 2.503484 3.532028 3.409481 2.944070 4.525257 23 O 3.548553 2.504119 1.220755 4.545263 2.918357 21 22 23 21 O 0.000000 22 O 2.233115 0.000000 23 O 2.237462 4.440735 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234578 -0.879868 -0.612802 2 6 0 -2.349656 0.514389 -0.701109 3 6 0 -1.473702 1.290127 0.055950 4 6 0 -1.063188 0.808172 1.403204 5 6 0 -0.853149 -0.699394 1.468628 6 6 0 -1.243841 -1.410484 0.218316 7 1 0 -2.809898 -1.533076 -1.284269 8 1 0 -3.000290 0.972624 -1.458719 9 1 0 -1.382223 2.376033 -0.115145 10 1 0 -0.139352 1.344807 1.748693 11 1 0 0.215709 -0.932211 1.725766 12 1 0 -1.006086 -2.486541 0.181836 13 1 0 -1.885485 1.093784 2.118744 14 1 0 -1.475265 -1.118609 2.308384 15 6 0 1.501138 -1.077775 -0.221769 16 6 0 0.324877 -0.750810 -1.076237 17 6 0 0.242332 0.657317 -1.116397 18 6 0 1.334689 1.198395 -0.266886 19 1 0 -0.014218 -1.428745 -1.857977 20 1 0 -0.140889 1.265588 -1.938509 21 8 0 2.081950 0.117117 0.247103 22 8 0 2.038550 -2.112929 0.138417 23 8 0 1.695559 2.314053 0.072707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213857 0.8871879 0.6784833 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0646149198 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.496568316134E-01 A.U. after 19 cycles Convg = 0.8524D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001389240 -0.006615634 -0.003523551 2 6 -0.002232999 0.009145065 -0.000467876 3 6 0.001702127 0.000360213 0.002477456 4 6 0.000758874 0.001622731 -0.000381831 5 6 -0.000450992 -0.000482459 -0.002237271 6 6 -0.001617740 -0.001569960 0.002774339 7 1 -0.000081330 -0.000524677 0.000504088 8 1 -0.000297527 0.000120208 0.000188468 9 1 -0.000586242 0.000721611 -0.000403297 10 1 -0.000134531 0.000322390 0.000921650 11 1 0.000858410 -0.000260524 -0.000726837 12 1 0.000288503 0.000215721 -0.001003918 13 1 0.000471773 -0.000231535 0.000223500 14 1 -0.000234751 0.000050710 -0.000028776 15 6 -0.000975462 0.001288851 0.001447489 16 6 0.004697629 -0.003250755 -0.001153668 17 6 -0.001617876 -0.007749276 -0.001338878 18 6 0.001140003 0.003329599 -0.000173162 19 1 -0.001506050 0.002038291 0.001887322 20 1 -0.001992903 0.001119563 0.000431869 21 8 0.001004826 -0.000662159 -0.000216741 22 8 -0.000102158 -0.000034848 0.000130224 23 8 -0.000480823 0.001046874 0.000669402 ------------------------------------------------------------------- Cartesian Forces: Max 0.009145065 RMS 0.002144978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007748111 RMS 0.001521666 Search for a saddle point. Step number 28 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18888 0.00198 0.01057 0.01422 0.01644 Eigenvalues --- 0.02418 0.02491 0.02610 0.03418 0.03750 Eigenvalues --- 0.03852 0.04138 0.04401 0.04727 0.05051 Eigenvalues --- 0.05498 0.05857 0.06407 0.06759 0.07881 Eigenvalues --- 0.08578 0.08784 0.09046 0.09750 0.10269 Eigenvalues --- 0.10767 0.11137 0.11549 0.13280 0.14980 Eigenvalues --- 0.15792 0.16646 0.18563 0.21838 0.22603 Eigenvalues --- 0.23385 0.27162 0.31341 0.31505 0.31949 Eigenvalues --- 0.33125 0.34495 0.34780 0.35456 0.35971 Eigenvalues --- 0.36737 0.37195 0.38378 0.39279 0.40077 Eigenvalues --- 0.41825 0.42007 0.46919 0.49019 0.53168 Eigenvalues --- 0.62018 0.70584 0.72682 0.85234 1.12165 Eigenvalues --- 1.20499 1.25308 1.74175 Eigenvectors required to have negative eigenvalues: D48 D47 R4 R21 R1 1 -0.27022 0.25837 0.23891 -0.23491 0.22056 D5 D41 D13 D9 R2 1 -0.21388 0.21338 -0.20712 0.19936 -0.19278 RFO step: Lambda0=4.911705409D-05 Lambda=-1.28773362D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03233732 RMS(Int)= 0.00066885 Iteration 2 RMS(Cart)= 0.00121510 RMS(Int)= 0.00014567 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00014567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64899 -0.00775 0.00000 -0.01293 -0.01285 2.63614 R2 2.64148 -0.00107 0.00000 -0.00688 -0.00676 2.63472 R3 2.07744 -0.00028 0.00000 0.00063 0.00063 2.07808 R4 4.92118 0.00092 0.00000 0.03870 0.03853 4.95971 R5 2.63358 0.00268 0.00000 0.00129 0.00120 2.63477 R6 2.07636 0.00017 0.00000 0.00146 0.00146 2.07782 R7 4.99049 0.00084 0.00000 0.00534 0.00560 4.99609 R8 2.81302 0.00065 0.00000 0.00169 0.00163 2.81466 R9 2.08456 -0.00079 0.00000 -0.00257 -0.00257 2.08199 R10 2.87906 -0.00127 0.00000 -0.00245 -0.00257 2.87649 R11 2.12190 0.00149 0.00000 -0.00182 -0.00191 2.11998 R12 2.12940 -0.00005 0.00000 -0.00032 -0.00032 2.12908 R13 2.81662 -0.00001 0.00000 -0.00144 -0.00142 2.81520 R14 2.12355 0.00000 0.00000 0.00039 0.00039 2.12394 R15 2.12790 -0.00003 0.00000 0.00040 0.00040 2.12830 R16 2.08364 0.00007 0.00000 -0.00010 -0.00010 2.08354 R17 4.72688 -0.00029 0.00000 -0.07647 -0.07654 4.65034 R18 2.81602 0.00000 0.00000 -0.00493 -0.00503 2.81099 R19 2.66240 -0.00055 0.00000 0.00085 0.00075 2.66315 R20 2.30677 -0.00005 0.00000 -0.00027 -0.00027 2.30650 R21 2.66662 0.00025 0.00000 -0.00189 -0.00180 2.66482 R22 2.05772 0.00233 0.00000 0.00758 0.00762 2.06534 R23 2.80780 0.00005 0.00000 0.00509 0.00529 2.81309 R24 2.06380 0.00072 0.00000 0.00008 0.00003 2.06383 R25 2.66696 -0.00040 0.00000 -0.00446 -0.00442 2.66254 R26 2.30689 -0.00103 0.00000 -0.00051 -0.00051 2.30638 A1 2.06373 0.00030 0.00000 0.00047 0.00034 2.06406 A2 2.10546 -0.00060 0.00000 -0.00539 -0.00543 2.10003 A3 2.10429 0.00020 0.00000 0.00174 0.00167 2.10595 A4 2.05762 0.00071 0.00000 0.00349 0.00340 2.06102 A5 2.10233 -0.00058 0.00000 -0.00028 -0.00022 2.10211 A6 2.11135 -0.00009 0.00000 -0.00298 -0.00293 2.10842 A7 2.07689 0.00005 0.00000 0.00824 0.00797 2.08487 A8 2.11276 -0.00063 0.00000 -0.00405 -0.00402 2.10874 A9 2.02220 0.00057 0.00000 0.00164 0.00176 2.02396 A10 1.97932 -0.00176 0.00000 0.00160 0.00120 1.98052 A11 1.92904 0.00050 0.00000 0.00148 0.00134 1.93039 A12 1.86649 0.00187 0.00000 0.00555 0.00573 1.87223 A13 1.92439 0.00121 0.00000 -0.00474 -0.00434 1.92005 A14 1.90090 -0.00127 0.00000 -0.00058 -0.00055 1.90036 A15 1.85864 -0.00051 0.00000 -0.00334 -0.00343 1.85520 A16 1.98223 0.00034 0.00000 0.00003 -0.00047 1.98176 A17 1.92407 -0.00043 0.00000 -0.00362 -0.00348 1.92059 A18 1.90101 -0.00007 0.00000 0.00236 0.00249 1.90351 A19 1.92030 0.00047 0.00000 0.00538 0.00554 1.92584 A20 1.87880 -0.00021 0.00000 -0.00523 -0.00508 1.87372 A21 1.85222 -0.00013 0.00000 0.00111 0.00105 1.85327 A22 2.09839 0.00030 0.00000 -0.00414 -0.00430 2.09409 A23 2.09858 0.00000 0.00000 0.00468 0.00473 2.10331 A24 2.02286 -0.00055 0.00000 -0.00337 -0.00328 2.01958 A25 1.78129 0.00173 0.00000 0.05003 0.04964 1.83093 A26 1.90725 -0.00062 0.00000 -0.00546 -0.00553 1.90173 A27 2.35008 0.00028 0.00000 0.00426 0.00430 2.35437 A28 2.02585 0.00034 0.00000 0.00119 0.00123 2.02708 A29 1.85609 0.00256 0.00000 0.01475 0.01480 1.87089 A30 2.11866 -0.00197 0.00000 -0.02215 -0.02230 2.09636 A31 2.19275 -0.00073 0.00000 0.01216 0.01225 2.20500 A32 1.87980 -0.00378 0.00000 -0.01690 -0.01693 1.86287 A33 2.21147 -0.00045 0.00000 -0.01891 -0.01889 2.19257 A34 2.07778 0.00391 0.00000 0.03316 0.03322 2.11100 A35 1.61960 -0.00216 0.00000 -0.01304 -0.01304 1.60656 A36 1.63424 0.00121 0.00000 -0.03195 -0.03156 1.60268 A37 1.46716 0.00113 0.00000 0.03196 0.03188 1.49904 A38 1.89494 0.00323 0.00000 0.01109 0.01094 1.90587 A39 2.35914 -0.00236 0.00000 -0.00475 -0.00466 2.35448 A40 2.02903 -0.00088 0.00000 -0.00639 -0.00633 2.02269 A41 1.88631 -0.00140 0.00000 -0.00315 -0.00306 1.88325 D1 -0.00903 -0.00086 0.00000 -0.00659 -0.00664 -0.01567 D2 2.96916 -0.00060 0.00000 -0.00532 -0.00522 2.96394 D3 -3.00219 -0.00008 0.00000 0.01736 0.01722 -2.98497 D4 -0.02400 0.00019 0.00000 0.01863 0.01863 -0.00536 D5 0.57586 0.00087 0.00000 0.01752 0.01745 0.59332 D6 -2.95579 0.00003 0.00000 0.00844 0.00840 -2.94740 D7 -2.71406 0.00001 0.00000 -0.00704 -0.00711 -2.72118 D8 0.03747 -0.00083 0.00000 -0.01612 -0.01617 0.02130 D9 -0.62152 0.00026 0.00000 0.02284 0.02306 -0.59846 D10 2.93314 0.00016 0.00000 0.00630 0.00649 2.93963 D11 2.68436 0.00005 0.00000 0.02130 0.02137 2.70573 D12 -0.04416 -0.00006 0.00000 0.00475 0.00480 -0.03936 D13 0.66143 -0.00062 0.00000 -0.05104 -0.05109 0.61034 D14 2.83262 0.00005 0.00000 -0.05495 -0.05489 2.77774 D15 -1.43424 0.00075 0.00000 -0.05504 -0.05504 -1.48928 D16 -2.87231 -0.00080 0.00000 -0.03677 -0.03675 -2.90906 D17 -0.70112 -0.00012 0.00000 -0.04067 -0.04054 -0.74166 D18 1.31520 0.00058 0.00000 -0.04077 -0.04070 1.27451 D19 -0.11141 0.00001 0.00000 0.05661 0.05655 -0.05486 D20 2.05268 0.00055 0.00000 0.06090 0.06080 2.11348 D21 -2.20489 0.00011 0.00000 0.06157 0.06154 -2.14335 D22 -2.28512 -0.00028 0.00000 0.05714 0.05726 -2.22786 D23 -0.12104 0.00026 0.00000 0.06144 0.06152 -0.05952 D24 1.90458 -0.00018 0.00000 0.06210 0.06226 1.96684 D25 1.96459 0.00038 0.00000 0.06421 0.06416 2.02875 D26 -2.15451 0.00093 0.00000 0.06850 0.06841 -2.08609 D27 -0.12889 0.00049 0.00000 0.06917 0.06916 -0.05974 D28 -0.82554 0.00626 0.00000 0.04206 0.04225 -0.78329 D29 1.37675 0.00524 0.00000 0.04174 0.04160 1.41835 D30 -2.84677 0.00408 0.00000 0.03661 0.03671 -2.81007 D31 -0.48600 -0.00031 0.00000 -0.04371 -0.04369 -0.52969 D32 3.02943 0.00038 0.00000 -0.03676 -0.03680 2.99263 D33 -2.65213 -0.00036 0.00000 -0.04312 -0.04305 -2.69519 D34 0.86330 0.00033 0.00000 -0.03618 -0.03616 0.82714 D35 1.62004 -0.00034 0.00000 -0.04436 -0.04437 1.57567 D36 -1.14772 0.00035 0.00000 -0.03741 -0.03748 -1.18519 D37 0.15520 0.00444 0.00000 -0.02911 -0.02926 0.12594 D38 -1.74409 0.00128 0.00000 -0.03682 -0.03745 -1.78154 D39 2.51377 0.00224 0.00000 -0.03374 -0.03377 2.47999 D40 0.01674 0.00083 0.00000 -0.01353 -0.01360 0.00314 D41 2.68537 0.00052 0.00000 0.00050 0.00034 2.68571 D42 -3.12528 0.00016 0.00000 -0.01629 -0.01631 3.14159 D43 -0.45665 -0.00015 0.00000 -0.00226 -0.00237 -0.45902 D44 -0.00084 -0.00086 0.00000 0.00876 0.00862 0.00778 D45 3.14109 -0.00032 0.00000 0.01094 0.01077 -3.13133 D46 -0.02506 -0.00042 0.00000 0.01287 0.01294 -0.01212 D47 2.60864 -0.00008 0.00000 0.01757 0.01790 2.62654 D48 -2.66777 0.00029 0.00000 0.01005 0.00992 -2.65785 D49 -0.03407 0.00062 0.00000 0.01475 0.01488 -0.01918 D50 -1.62875 -0.00087 0.00000 0.02933 0.02907 -1.59968 D51 0.02552 -0.00008 0.00000 -0.00807 -0.00815 0.01737 D52 -3.10161 -0.00042 0.00000 -0.00314 -0.00320 -3.10481 D53 1.97513 0.00008 0.00000 0.04132 0.04122 2.01635 D54 -2.65379 0.00087 0.00000 0.00393 0.00401 -2.64978 D55 0.50226 0.00053 0.00000 0.00885 0.00896 0.51122 D56 1.62901 -0.00103 0.00000 -0.02454 -0.02461 1.60440 D57 -0.01476 0.00055 0.00000 -0.00080 -0.00064 -0.01541 D58 3.11546 0.00080 0.00000 -0.00469 -0.00456 3.11090 Item Value Threshold Converged? Maximum Force 0.007748 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.119050 0.001800 NO RMS Displacement 0.031703 0.001200 NO Predicted change in Energy=-6.744382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170837 0.696994 -1.374231 2 6 0 -1.181938 -0.697408 -1.335530 3 6 0 -0.017147 -1.352366 -0.937709 4 6 0 1.307532 -0.772043 -1.293967 5 6 0 1.324850 0.750008 -1.285373 6 6 0 -0.003578 1.358671 -0.995316 7 1 0 -2.103942 1.255296 -1.538212 8 1 0 -2.123417 -1.250794 -1.463431 9 1 0 -0.025721 -2.429901 -0.708188 10 1 0 2.107789 -1.168902 -0.615268 11 1 0 2.093202 1.122347 -0.554456 12 1 0 -0.005280 2.449563 -0.835337 13 1 0 1.563505 -1.133755 -2.329829 14 1 0 1.649941 1.119896 -2.298256 15 6 0 1.080849 1.229689 1.609725 16 6 0 -0.223857 0.751189 1.079189 17 6 0 -0.194327 -0.658345 1.109078 18 6 0 1.139239 -1.047896 1.643729 19 1 0 -1.112721 1.382140 1.158661 20 1 0 -1.061638 -1.310307 1.233448 21 8 0 1.875030 0.115070 1.945837 22 8 0 1.582842 2.325419 1.802374 23 8 0 1.708956 -2.107467 1.849436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394984 0.000000 3 C 2.391951 1.394263 0.000000 4 C 2.882156 2.490935 1.489453 0.000000 5 C 2.497831 2.895084 2.518294 1.522173 0.000000 6 C 1.394233 2.394105 2.711684 2.519552 1.489740 7 H 1.099671 2.168923 3.393409 3.975917 3.475034 8 H 2.170079 1.099535 2.173263 3.468332 3.990671 9 H 3.395935 2.175299 1.101741 2.206625 3.502714 10 H 3.847984 3.400498 2.157077 1.121846 2.178129 11 H 3.392183 3.827287 3.274853 2.180107 1.123940 12 H 2.172654 3.396784 3.803325 3.508926 2.204601 13 H 3.426578 2.952369 2.117605 1.126662 2.167119 14 H 2.998242 3.499853 3.277553 2.169165 1.126248 15 C 3.775956 4.184308 3.789726 3.534082 2.944694 16 C 2.630395 2.974428 2.921567 3.208934 2.826596 17 C 2.992881 2.636856 2.168501 2.836042 3.166189 18 C 4.182006 3.792979 2.844952 2.955414 3.441882 19 H 2.624565 3.248122 3.615601 4.063682 3.509223 20 H 3.292593 2.643816 2.409699 3.505784 4.035428 21 O 4.542993 4.557690 3.748138 3.406663 3.338647 22 O 4.508363 5.160226 4.857378 4.388324 3.476012 23 O 5.152692 4.526537 3.364192 3.438820 4.259076 6 7 8 9 10 6 C 0.000000 7 H 2.171855 0.000000 8 H 3.394430 2.507281 0.000000 9 H 3.799502 4.311452 2.522105 0.000000 10 H 3.315257 4.946437 4.316154 2.480044 0.000000 11 H 2.155619 4.312942 4.923201 4.139074 2.292101 12 H 1.102560 2.514893 4.309714 4.881162 4.196043 13 H 3.232470 4.447965 3.789160 2.614451 1.799221 14 H 2.118677 3.832445 4.533799 4.235236 2.877615 15 C 2.824687 4.478064 5.085705 4.470997 3.429058 16 C 2.172816 3.261845 3.752490 3.654218 3.463309 17 C 2.921167 3.783755 3.269585 2.543481 2.921263 18 C 3.749954 5.093886 4.510048 2.966240 2.460854 19 H 2.422884 2.876063 3.850871 4.381592 4.475078 20 H 3.634601 3.918012 2.898977 2.469122 3.671923 21 O 3.704874 5.410262 5.429205 4.139273 2.874373 22 O 3.358333 5.088915 6.098453 5.612795 4.281453 23 O 4.799948 6.109217 5.137709 3.107170 2.667347 11 12 13 14 15 11 H 0.000000 12 H 2.498805 0.000000 13 H 2.919336 4.187452 0.000000 14 H 1.799257 2.578352 2.255529 0.000000 15 C 2.391665 2.940425 4.619405 3.950726 0.000000 16 C 2.859251 2.568591 4.285916 3.879974 1.487511 17 C 3.342304 3.670910 3.891281 4.263026 2.332679 18 C 3.232958 4.437106 3.997066 4.527626 2.278587 19 H 3.644201 2.518302 5.065715 4.432984 2.244649 20 H 4.366626 4.419545 4.429389 5.072621 3.344161 21 O 2.704380 4.089053 4.465191 4.367227 1.409280 22 O 2.694902 3.081406 5.389003 4.274688 1.220547 23 O 4.044508 5.559958 4.293661 5.255732 3.404202 16 17 18 19 20 16 C 0.000000 17 C 1.410160 0.000000 18 C 2.326681 1.488623 0.000000 19 H 1.092929 2.238187 3.348386 0.000000 20 H 2.230569 1.092132 2.254118 2.693969 0.000000 21 O 2.358188 2.362324 1.408953 3.339426 3.341140 22 O 2.503069 3.541445 3.406055 2.927490 4.531606 23 O 3.535670 2.504111 1.220485 4.540527 2.948067 21 22 23 21 O 0.000000 22 O 2.234188 0.000000 23 O 2.230818 4.434930 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286116 -0.774656 -0.632652 2 6 0 -2.324686 0.618518 -0.692284 3 6 0 -1.415162 1.334281 0.085159 4 6 0 -1.010154 0.801157 1.415655 5 6 0 -0.921868 -0.717837 1.458941 6 6 0 -1.329209 -1.374196 0.185130 7 1 0 -2.880740 -1.377080 -1.334638 8 1 0 -2.945342 1.126977 -1.444104 9 1 0 -1.274139 2.416728 -0.064019 10 1 0 -0.035846 1.251766 1.741559 11 1 0 0.117083 -1.035221 1.747190 12 1 0 -1.141567 -2.458986 0.124625 13 1 0 -1.781872 1.142953 2.161976 14 1 0 -1.603701 -1.103009 2.268374 15 6 0 1.452700 -1.122336 -0.234880 16 6 0 0.303896 -0.716080 -1.088047 17 6 0 0.278001 0.693692 -1.108675 18 6 0 1.404125 1.155671 -0.251693 19 1 0 -0.056156 -1.382005 -1.876335 20 1 0 -0.093221 1.311185 -1.929435 21 8 0 2.096741 0.034741 0.247254 22 8 0 1.928016 -2.189373 0.119014 23 8 0 1.823536 2.244309 0.106841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216097 0.8804641 0.6752731 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5767025873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502317088180E-01 A.U. after 16 cycles Convg = 0.3163D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164513 0.002254746 -0.000016564 2 6 0.000109808 -0.002291849 -0.000628776 3 6 0.000764188 0.000042842 0.000932412 4 6 -0.000299581 0.000747973 -0.001178894 5 6 -0.000250466 0.000139709 -0.000808746 6 6 0.000432930 -0.000077590 0.000060633 7 1 -0.000005965 0.000098960 -0.000040269 8 1 -0.000001921 -0.000004482 0.000120943 9 1 -0.000177929 -0.000400870 -0.000840909 10 1 0.000282870 -0.000556192 0.001257878 11 1 0.000027574 0.000155337 -0.000094916 12 1 -0.000162375 -0.000206844 0.000167929 13 1 -0.000074523 -0.000398623 0.000151163 14 1 -0.000022982 0.000021697 -0.000016174 15 6 0.000073195 -0.000090581 0.000252844 16 6 -0.000768432 0.001248228 0.000042328 17 6 0.000100250 0.002059512 0.000486948 18 6 0.000283372 -0.001191460 -0.001223606 19 1 -0.000141091 -0.000621339 0.000243819 20 1 0.000226327 -0.000698514 0.000503006 21 8 0.000392193 0.000456859 -0.000581329 22 8 -0.000140778 0.000013217 0.000328676 23 8 -0.000482152 -0.000700736 0.000881606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291849 RMS 0.000677981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002224863 RMS 0.000414414 Search for a saddle point. Step number 29 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18895 -0.00098 0.01216 0.01434 0.01637 Eigenvalues --- 0.02423 0.02515 0.02532 0.03455 0.03736 Eigenvalues --- 0.03853 0.04102 0.04411 0.04742 0.05058 Eigenvalues --- 0.05493 0.05856 0.06436 0.06774 0.07943 Eigenvalues --- 0.08645 0.08781 0.09123 0.09793 0.10271 Eigenvalues --- 0.10785 0.11133 0.11516 0.13331 0.15024 Eigenvalues --- 0.15811 0.16775 0.18623 0.21928 0.22769 Eigenvalues --- 0.23433 0.27210 0.31345 0.31542 0.31943 Eigenvalues --- 0.33135 0.34516 0.34817 0.35470 0.35979 Eigenvalues --- 0.36743 0.37195 0.38434 0.39305 0.40120 Eigenvalues --- 0.41869 0.42074 0.46992 0.49045 0.53186 Eigenvalues --- 0.62047 0.70732 0.72742 0.85181 1.12182 Eigenvalues --- 1.20528 1.25316 1.75599 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R4 R1 1 -0.27197 0.25484 -0.23438 0.22701 0.22043 D5 D13 D41 D9 R2 1 -0.21507 -0.21033 0.20875 0.20237 -0.19221 RFO step: Lambda0=2.758894254D-06 Lambda=-1.41487167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07886632 RMS(Int)= 0.00420878 Iteration 2 RMS(Cart)= 0.00667681 RMS(Int)= 0.00068277 Iteration 3 RMS(Cart)= 0.00001865 RMS(Int)= 0.00068263 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63614 0.00222 0.00000 0.01666 0.01733 2.65346 R2 2.63472 -0.00011 0.00000 0.00389 0.00440 2.63912 R3 2.07808 0.00006 0.00000 -0.00100 -0.00100 2.07707 R4 4.95971 0.00055 0.00000 0.05822 0.05794 5.01764 R5 2.63477 -0.00009 0.00000 -0.00405 -0.00408 2.63070 R6 2.07782 -0.00001 0.00000 -0.00125 -0.00125 2.07657 R7 4.99609 0.00022 0.00000 0.02040 0.02107 5.01716 R8 2.81466 -0.00043 0.00000 -0.00295 -0.00328 2.81138 R9 2.08199 0.00022 0.00000 0.00342 0.00342 2.08541 R10 2.87649 0.00030 0.00000 -0.00028 -0.00102 2.87547 R11 2.11998 0.00080 0.00000 0.00692 0.00658 2.12656 R12 2.12908 -0.00003 0.00000 -0.00170 -0.00170 2.12738 R13 2.81520 -0.00002 0.00000 0.00163 0.00153 2.81673 R14 2.12394 0.00001 0.00000 -0.00073 -0.00073 2.12321 R15 2.12830 0.00002 0.00000 0.00097 0.00097 2.12927 R16 2.08354 -0.00018 0.00000 -0.00152 -0.00152 2.08202 R17 4.65034 0.00039 0.00000 -0.22001 -0.22036 4.42998 R18 2.81099 0.00034 0.00000 0.00688 0.00669 2.81768 R19 2.66315 0.00059 0.00000 -0.00235 -0.00258 2.66058 R20 2.30650 0.00001 0.00000 -0.00012 -0.00012 2.30638 R21 2.66482 -0.00004 0.00000 -0.00055 -0.00036 2.66445 R22 2.06534 -0.00034 0.00000 -0.00008 -0.00001 2.06532 R23 2.81309 0.00018 0.00000 -0.00661 -0.00614 2.80695 R24 2.06383 0.00025 0.00000 0.00089 0.00075 2.06458 R25 2.66254 0.00061 0.00000 0.00560 0.00564 2.66817 R26 2.30638 0.00053 0.00000 0.00083 0.00083 2.30722 A1 2.06406 -0.00018 0.00000 -0.01066 -0.01122 2.05284 A2 2.10003 0.00017 0.00000 0.00597 0.00626 2.10629 A3 2.10595 0.00004 0.00000 0.00670 0.00694 2.11290 A4 2.06102 -0.00026 0.00000 0.00109 0.00043 2.06145 A5 2.10211 0.00018 0.00000 -0.00142 -0.00101 2.10110 A6 2.10842 0.00007 0.00000 0.00049 0.00080 2.10922 A7 2.08487 -0.00004 0.00000 0.02462 0.02302 2.10788 A8 2.10874 -0.00015 0.00000 -0.02561 -0.02495 2.08379 A9 2.02396 0.00011 0.00000 0.00278 0.00375 2.02771 A10 1.98052 0.00054 0.00000 0.00090 -0.00174 1.97878 A11 1.93039 -0.00083 0.00000 -0.02273 -0.02264 1.90775 A12 1.87223 -0.00032 0.00000 0.00839 0.00925 1.88147 A13 1.92005 0.00022 0.00000 0.01363 0.01512 1.93517 A14 1.90036 0.00007 0.00000 0.01277 0.01327 1.91362 A15 1.85520 0.00032 0.00000 -0.01351 -0.01397 1.84124 A16 1.98176 -0.00015 0.00000 0.00121 -0.00214 1.97962 A17 1.92059 0.00009 0.00000 0.00583 0.00687 1.92745 A18 1.90351 0.00012 0.00000 -0.00430 -0.00357 1.89993 A19 1.92584 -0.00023 0.00000 -0.00251 -0.00141 1.92443 A20 1.87372 0.00025 0.00000 -0.01425 -0.01331 1.86041 A21 1.85327 -0.00007 0.00000 0.01441 0.01399 1.86725 A22 2.09409 0.00014 0.00000 -0.00831 -0.00979 2.08430 A23 2.10331 -0.00025 0.00000 -0.00561 -0.00496 2.09835 A24 2.01958 0.00014 0.00000 0.00910 0.00984 2.02942 A25 1.83093 -0.00023 0.00000 0.09733 0.09517 1.92610 A26 1.90173 0.00019 0.00000 0.00422 0.00397 1.90570 A27 2.35437 -0.00011 0.00000 -0.00411 -0.00398 2.35039 A28 2.02708 -0.00009 0.00000 -0.00012 0.00000 2.02708 A29 1.87089 -0.00067 0.00000 -0.01342 -0.01364 1.85725 A30 2.09636 0.00093 0.00000 0.01982 0.01918 2.11554 A31 2.20500 -0.00041 0.00000 -0.02479 -0.02479 2.18021 A32 1.86287 0.00111 0.00000 0.01658 0.01644 1.87932 A33 2.19257 -0.00008 0.00000 0.01945 0.01929 2.21187 A34 2.11100 -0.00102 0.00000 -0.03161 -0.03127 2.07973 A35 1.60656 0.00088 0.00000 0.00345 0.00233 1.60889 A36 1.60268 -0.00006 0.00000 -0.07705 -0.07659 1.52610 A37 1.49904 -0.00024 0.00000 0.07061 0.07063 1.56967 A38 1.90587 -0.00084 0.00000 -0.01054 -0.01086 1.89501 A39 2.35448 0.00016 0.00000 0.00498 0.00447 2.35895 A40 2.02269 0.00069 0.00000 0.00588 0.00653 2.02922 A41 1.88325 0.00021 0.00000 0.00315 0.00310 1.88636 D1 -0.01567 0.00034 0.00000 0.03115 0.03108 0.01541 D2 2.96394 0.00020 0.00000 0.03228 0.03268 2.99661 D3 -2.98497 0.00012 0.00000 0.01739 0.01703 -2.96793 D4 -0.00536 -0.00002 0.00000 0.01852 0.01863 0.01327 D5 0.59332 -0.00022 0.00000 0.01432 0.01375 0.60706 D6 -2.94740 -0.00008 0.00000 0.00244 0.00215 -2.94525 D7 -2.72118 0.00001 0.00000 0.02804 0.02777 -2.69341 D8 0.02130 0.00015 0.00000 0.01617 0.01617 0.03746 D9 -0.59846 -0.00003 0.00000 0.01484 0.01570 -0.58276 D10 2.93963 0.00017 0.00000 0.00891 0.00958 2.94921 D11 2.70573 0.00010 0.00000 0.01390 0.01427 2.72001 D12 -0.03936 0.00031 0.00000 0.00797 0.00815 -0.03121 D13 0.61034 -0.00011 0.00000 -0.11191 -0.11222 0.49812 D14 2.77774 -0.00006 0.00000 -0.11093 -0.11108 2.66666 D15 -1.48928 -0.00030 0.00000 -0.13418 -0.13423 -1.62352 D16 -2.90906 -0.00035 0.00000 -0.11289 -0.11283 -3.02189 D17 -0.74166 -0.00031 0.00000 -0.11192 -0.11169 -0.85335 D18 1.27451 -0.00055 0.00000 -0.13516 -0.13485 1.13966 D19 -0.05486 0.00025 0.00000 0.15142 0.15116 0.09629 D20 2.11348 -0.00010 0.00000 0.15353 0.15305 2.26652 D21 -2.14335 -0.00006 0.00000 0.17171 0.17176 -1.97158 D22 -2.22786 0.00077 0.00000 0.17011 0.17059 -2.05728 D23 -0.05952 0.00043 0.00000 0.17222 0.17248 0.11296 D24 1.96684 0.00046 0.00000 0.19040 0.19119 2.15803 D25 2.02875 0.00023 0.00000 0.17141 0.17107 2.19982 D26 -2.08609 -0.00011 0.00000 0.17352 0.17296 -1.91313 D27 -0.05974 -0.00008 0.00000 0.19170 0.19168 0.13195 D28 -0.78329 -0.00054 0.00000 0.05904 0.06040 -0.72289 D29 1.41835 -0.00029 0.00000 0.05369 0.05265 1.47101 D30 -2.81007 0.00009 0.00000 0.06830 0.06829 -2.74178 D31 -0.52969 -0.00020 0.00000 -0.11377 -0.11363 -0.64332 D32 2.99263 -0.00025 0.00000 -0.09942 -0.09943 2.89320 D33 -2.69519 -0.00003 0.00000 -0.12042 -0.12001 -2.81519 D34 0.82714 -0.00008 0.00000 -0.10607 -0.10580 0.72133 D35 1.57567 0.00003 0.00000 -0.12827 -0.12844 1.44723 D36 -1.18519 -0.00001 0.00000 -0.11392 -0.11424 -1.29943 D37 0.12594 -0.00060 0.00000 -0.10142 -0.10255 0.02339 D38 -1.78154 0.00021 0.00000 -0.08724 -0.08886 -1.87041 D39 2.47999 -0.00049 0.00000 -0.09814 -0.09698 2.38301 D40 0.00314 0.00013 0.00000 -0.04265 -0.04249 -0.03935 D41 2.68571 -0.00032 0.00000 -0.08605 -0.08645 2.59927 D42 3.14159 0.00040 0.00000 -0.04574 -0.04546 3.09613 D43 -0.45902 -0.00005 0.00000 -0.08914 -0.08942 -0.54844 D44 0.00778 -0.00008 0.00000 0.03865 0.03874 0.04652 D45 -3.13133 -0.00029 0.00000 0.04110 0.04110 -3.09023 D46 -0.01212 -0.00014 0.00000 0.02870 0.02877 0.01665 D47 2.62654 -0.00038 0.00000 0.02763 0.02818 2.65472 D48 -2.65785 -0.00009 0.00000 0.06012 0.05970 -2.59814 D49 -0.01918 -0.00034 0.00000 0.05906 0.05911 0.03993 D50 -1.59968 -0.00011 0.00000 0.07505 0.07436 -1.52532 D51 0.01737 0.00009 0.00000 -0.00597 -0.00627 0.01110 D52 -3.10481 -0.00065 0.00000 -0.02795 -0.02804 -3.13285 D53 2.01635 -0.00017 0.00000 0.05915 0.05868 2.07503 D54 -2.64978 0.00003 0.00000 -0.02187 -0.02195 -2.67173 D55 0.51122 -0.00070 0.00000 -0.04385 -0.04373 0.46750 D56 1.60440 0.00087 0.00000 -0.04447 -0.04428 1.56012 D57 -0.01541 0.00001 0.00000 -0.02063 -0.02047 -0.03587 D58 3.11090 0.00058 0.00000 -0.00329 -0.00332 3.10758 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.272326 0.001800 NO RMS Displacement 0.077205 0.001200 NO Predicted change in Energy=-9.328659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192058 0.691900 -1.355183 2 6 0 -1.164763 -0.711980 -1.359455 3 6 0 0.009209 -1.346454 -0.962985 4 6 0 1.336618 -0.736980 -1.245524 5 6 0 1.299515 0.782302 -1.321491 6 6 0 -0.028345 1.360914 -0.969735 7 1 0 -2.136466 1.234949 -1.501130 8 1 0 -2.088057 -1.285354 -1.521624 9 1 0 0.001931 -2.434988 -0.781694 10 1 0 2.076757 -1.081827 -0.471159 11 1 0 2.101941 1.227213 -0.673003 12 1 0 -0.051247 2.444486 -0.771707 13 1 0 1.706630 -1.155820 -2.222768 14 1 0 1.518448 1.099470 -2.380295 15 6 0 1.139000 1.194792 1.575415 16 6 0 -0.200533 0.774763 1.072959 17 6 0 -0.216762 -0.634567 1.112128 18 6 0 1.090034 -1.085754 1.655306 19 1 0 -1.078110 1.414184 1.197371 20 1 0 -1.093610 -1.274764 1.234204 21 8 0 1.871585 0.052491 1.950508 22 8 0 1.704923 2.266889 1.716563 23 8 0 1.602696 -2.168764 1.889675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404152 0.000000 3 C 2.398280 1.392105 0.000000 4 C 2.906531 2.504099 1.487717 0.000000 5 C 2.493440 2.882185 2.514959 1.521632 0.000000 6 C 1.396560 2.395875 2.707637 2.518003 1.490549 7 H 1.099140 2.180553 3.399583 4.002018 3.470321 8 H 2.177166 1.098876 2.171252 3.479273 3.973776 9 H 3.395869 2.159569 1.103551 2.209017 3.510849 10 H 3.822664 3.381318 2.141652 1.125329 2.191380 11 H 3.406223 3.860446 3.329771 2.184388 1.123552 12 H 2.171048 3.398329 3.796244 3.503198 2.211261 13 H 3.545302 3.031040 2.122412 1.125763 2.175859 14 H 2.926399 3.394568 3.204546 2.166406 1.126762 15 C 3.778245 4.190056 3.765346 3.424688 2.930525 16 C 2.624093 3.009449 2.947647 3.166001 2.825526 17 C 2.966199 2.648287 2.205435 2.825243 3.198299 18 C 4.175050 3.783201 2.844573 2.932109 3.520630 19 H 2.655223 3.326476 3.670221 4.052919 3.520943 20 H 3.253058 2.654968 2.459469 3.513441 4.060806 21 O 4.552180 4.556279 3.730138 3.335277 3.400862 22 O 4.506519 5.154673 4.807460 4.234718 3.405602 23 O 5.150063 4.509756 3.369431 3.456917 4.371761 6 7 8 9 10 6 C 0.000000 7 H 2.177711 0.000000 8 H 3.398489 2.520851 0.000000 9 H 3.800677 4.307988 2.497439 0.000000 10 H 3.262976 4.917270 4.300067 2.496473 0.000000 11 H 2.155004 4.318559 4.958753 4.222981 2.317982 12 H 1.101757 2.518566 4.315400 4.879773 4.129602 13 H 3.303662 4.583222 3.861091 2.572734 1.791815 14 H 2.109645 3.761607 4.408126 4.165062 2.952045 15 C 2.805009 4.493931 5.114359 4.474840 3.201695 16 C 2.132093 3.253543 3.812964 3.712578 3.319229 17 C 2.889913 3.742922 3.295743 2.622195 2.822600 18 C 3.758696 5.075338 4.498110 2.990547 2.344247 19 H 2.408567 2.904161 3.962378 4.460864 4.355141 20 H 3.597073 3.855938 2.929783 2.571026 3.605096 21 O 3.721494 5.420007 5.433626 4.141024 2.682023 22 O 3.322831 5.116124 6.122989 5.590091 4.017249 23 O 4.826504 6.088033 5.102845 3.125626 2.641913 11 12 13 14 15 11 H 0.000000 12 H 2.475422 0.000000 13 H 2.869998 4.261210 0.000000 14 H 1.808764 2.619268 2.268604 0.000000 15 C 2.446158 2.913314 4.502641 3.975010 0.000000 16 C 2.924804 2.492599 4.269220 3.871085 1.491051 17 C 3.468328 3.613418 3.884929 4.267887 2.323635 18 C 3.434355 4.433453 3.927411 4.609210 2.282471 19 H 3.694046 2.448109 5.104611 4.431800 2.259784 20 H 4.484291 4.352358 4.450410 5.052172 3.346592 21 O 2.883720 4.102362 4.347811 4.469533 1.407916 22 O 2.636015 3.050764 5.218551 4.264022 1.220485 23 O 4.283599 5.576787 4.236631 5.377834 3.409881 16 17 18 19 20 16 C 0.000000 17 C 1.409968 0.000000 18 C 2.337995 1.485372 0.000000 19 H 1.092922 2.224088 3.340696 0.000000 20 H 2.241461 1.092528 2.231895 2.689245 0.000000 21 O 2.363354 2.352897 1.411937 3.334985 3.326722 22 O 2.504283 3.532232 3.409114 2.956678 4.539578 23 O 3.547255 2.503751 1.220926 4.528082 2.915295 21 22 23 21 O 0.000000 22 O 2.232950 0.000000 23 O 2.238298 4.440207 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311455 0.646627 -0.692275 2 6 0 2.307959 -0.755558 -0.618056 3 6 0 1.362140 -1.366765 0.200363 4 6 0 0.910335 -0.715489 1.459335 5 6 0 0.986893 0.803553 1.414417 6 6 0 1.373844 1.338075 0.077896 7 1 0 2.924384 1.167078 -1.441647 8 1 0 2.929370 -1.349911 -1.302249 9 1 0 1.216523 -2.458873 0.137738 10 1 0 -0.134201 -1.057405 1.701007 11 1 0 0.013539 1.255402 1.747260 12 1 0 1.211154 2.415943 -0.082105 13 1 0 1.554857 -1.102263 2.297392 14 1 0 1.775936 1.150072 2.140316 15 6 0 -1.406329 1.146801 -0.241676 16 6 0 -0.278611 0.702044 -1.109823 17 6 0 -0.296561 -0.707732 -1.095140 18 6 0 -1.437674 -1.135451 -0.245877 19 1 0 0.068143 1.314581 -1.945909 20 1 0 0.058230 -1.373957 -1.885005 21 8 0 -2.101869 0.016627 0.228600 22 8 0 -1.826495 2.230382 0.131011 23 8 0 -1.898967 -2.209172 0.107666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205285 0.8844040 0.6769789 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7744970152 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.495368415289E-01 A.U. after 19 cycles Convg = 0.5075D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001980376 -0.007768222 -0.000824317 2 6 0.000066679 0.009244182 -0.000301799 3 6 -0.002745986 -0.001039153 0.000524025 4 6 0.000309837 -0.001472836 0.000993070 5 6 -0.000754479 -0.000414636 -0.001167240 6 6 -0.002366370 0.000341442 0.001170009 7 1 0.000272562 -0.000459809 0.000270509 8 1 -0.000295994 0.000126127 0.000390284 9 1 0.001210521 0.000874625 0.001386458 10 1 0.001120822 0.001697159 -0.000858823 11 1 0.000047958 -0.000619892 -0.000316174 12 1 0.000785707 0.001115123 -0.001825331 13 1 -0.000667389 0.000891504 -0.000771033 14 1 0.001216215 0.000314863 0.000464861 15 6 -0.001184582 0.000953690 0.001128433 16 6 0.001109286 -0.004013300 0.000583032 17 6 -0.001643994 -0.005376337 -0.000293637 18 6 0.000222117 0.002352346 0.001444258 19 1 0.000773609 0.001344866 0.000105413 20 1 -0.000892128 0.001128533 -0.001522537 21 8 0.001901384 -0.001140518 -0.001643087 22 8 -0.000100939 0.000353680 0.000759913 23 8 -0.000365210 0.001566565 0.000303715 ------------------------------------------------------------------- Cartesian Forces: Max 0.009244182 RMS 0.001975289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007117750 RMS 0.001548123 Search for a saddle point. Step number 30 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 22 23 24 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18884 0.00211 0.00515 0.01456 0.01577 Eigenvalues --- 0.01895 0.02468 0.02510 0.03345 0.03580 Eigenvalues --- 0.03861 0.04019 0.04398 0.04689 0.05083 Eigenvalues --- 0.05499 0.05853 0.06399 0.06792 0.07975 Eigenvalues --- 0.08675 0.08790 0.09329 0.09805 0.10280 Eigenvalues --- 0.10758 0.11149 0.11564 0.13051 0.14773 Eigenvalues --- 0.15839 0.16611 0.18707 0.21958 0.22788 Eigenvalues --- 0.23521 0.27299 0.31354 0.31605 0.31923 Eigenvalues --- 0.33148 0.34550 0.34869 0.35493 0.35882 Eigenvalues --- 0.36752 0.37094 0.38423 0.39303 0.40176 Eigenvalues --- 0.41911 0.42255 0.47132 0.49116 0.53192 Eigenvalues --- 0.61271 0.70954 0.72856 0.84378 1.11859 Eigenvalues --- 1.20522 1.25052 1.75497 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R4 R1 1 -0.26899 0.25810 -0.23414 0.22919 0.22024 D41 D5 D13 D9 D31 1 0.21589 -0.21207 -0.20656 0.20621 0.19116 RFO step: Lambda0=1.886746299D-06 Lambda=-1.48036634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03575195 RMS(Int)= 0.00071165 Iteration 2 RMS(Cart)= 0.00095717 RMS(Int)= 0.00015164 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00015164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65346 -0.00712 0.00000 -0.01330 -0.01314 2.64032 R2 2.63912 -0.00130 0.00000 -0.00358 -0.00347 2.63565 R3 2.07707 -0.00050 0.00000 0.00059 0.00059 2.07766 R4 5.01764 0.00023 0.00000 0.00051 0.00058 5.01822 R5 2.63070 0.00115 0.00000 0.00365 0.00368 2.63438 R6 2.07657 0.00013 0.00000 0.00109 0.00109 2.07766 R7 5.01716 0.00015 0.00000 -0.00641 -0.00646 5.01071 R8 2.81138 0.00098 0.00000 0.00352 0.00341 2.81478 R9 2.08541 -0.00064 0.00000 -0.00231 -0.00231 2.08310 R10 2.87547 -0.00025 0.00000 0.00188 0.00174 2.87721 R11 2.12656 0.00071 0.00000 -0.00326 -0.00327 2.12330 R12 2.12738 0.00012 0.00000 -0.00010 -0.00010 2.12728 R13 2.81673 -0.00051 0.00000 -0.00127 -0.00128 2.81544 R14 2.12321 -0.00039 0.00000 0.00076 0.00076 2.12397 R15 2.12927 -0.00011 0.00000 -0.00118 -0.00118 2.12810 R16 2.08202 0.00075 0.00000 0.00080 0.00080 2.08282 R17 4.42998 0.00053 0.00000 0.06780 0.06778 4.49776 R18 2.81768 0.00015 0.00000 -0.00435 -0.00432 2.81335 R19 2.66058 -0.00041 0.00000 0.00306 0.00302 2.66360 R20 2.30638 0.00035 0.00000 0.00009 0.00009 2.30647 R21 2.66445 -0.00095 0.00000 0.00014 0.00018 2.66463 R22 2.06532 0.00012 0.00000 0.00035 0.00033 2.06566 R23 2.80695 -0.00010 0.00000 0.00506 0.00507 2.81201 R24 2.06458 -0.00015 0.00000 0.00021 0.00021 2.06479 R25 2.66817 -0.00070 0.00000 -0.00359 -0.00364 2.66454 R26 2.30722 -0.00148 0.00000 -0.00078 -0.00078 2.30643 A1 2.05284 0.00136 0.00000 0.00844 0.00838 2.06122 A2 2.10629 -0.00085 0.00000 -0.00464 -0.00461 2.10168 A3 2.11290 -0.00053 0.00000 -0.00512 -0.00510 2.10780 A4 2.06145 0.00167 0.00000 0.00022 0.00003 2.06148 A5 2.10110 -0.00101 0.00000 0.00043 0.00053 2.10164 A6 2.10922 -0.00060 0.00000 -0.00144 -0.00136 2.10785 A7 2.10788 -0.00151 0.00000 -0.01465 -0.01503 2.09285 A8 2.08379 0.00183 0.00000 0.01842 0.01860 2.10239 A9 2.02771 -0.00023 0.00000 -0.00412 -0.00389 2.02381 A10 1.97878 -0.00104 0.00000 0.00365 0.00307 1.98185 A11 1.90775 0.00027 0.00000 0.01212 0.01232 1.92007 A12 1.88147 0.00209 0.00000 -0.00574 -0.00563 1.87584 A13 1.93517 0.00103 0.00000 -0.01947 -0.01930 1.91587 A14 1.91362 -0.00216 0.00000 -0.00776 -0.00757 1.90605 A15 1.84124 -0.00010 0.00000 0.01865 0.01851 1.85975 A16 1.97962 0.00104 0.00000 0.00126 0.00058 1.98020 A17 1.92745 -0.00033 0.00000 -0.00673 -0.00657 1.92089 A18 1.89993 -0.00064 0.00000 0.00450 0.00464 1.90457 A19 1.92443 0.00017 0.00000 -0.00079 -0.00055 1.92389 A20 1.86041 -0.00008 0.00000 0.01223 0.01236 1.87277 A21 1.86725 -0.00023 0.00000 -0.01045 -0.01052 1.85673 A22 2.08430 -0.00122 0.00000 0.00206 0.00173 2.08603 A23 2.09835 0.00140 0.00000 0.00485 0.00498 2.10333 A24 2.02942 -0.00041 0.00000 -0.00496 -0.00479 2.02463 A25 1.92610 0.00147 0.00000 -0.03316 -0.03337 1.89272 A26 1.90570 -0.00036 0.00000 -0.00154 -0.00181 1.90389 A27 2.35039 0.00020 0.00000 0.00259 0.00272 2.35311 A28 2.02708 0.00015 0.00000 -0.00102 -0.00089 2.02619 A29 1.85725 0.00211 0.00000 0.00891 0.00864 1.86589 A30 2.11554 -0.00205 0.00000 -0.01553 -0.01563 2.09991 A31 2.18021 0.00010 0.00000 0.01782 0.01791 2.19812 A32 1.87932 -0.00307 0.00000 -0.01038 -0.01046 1.86885 A33 2.21187 -0.00039 0.00000 -0.01029 -0.01022 2.20165 A34 2.07973 0.00333 0.00000 0.01879 0.01884 2.09856 A35 1.60889 -0.00179 0.00000 0.00198 0.00185 1.61075 A36 1.52610 0.00154 0.00000 0.00292 0.00283 1.52893 A37 1.56967 0.00036 0.00000 -0.00496 -0.00488 1.56479 A38 1.89501 0.00301 0.00000 0.00754 0.00737 1.90238 A39 2.35895 -0.00196 0.00000 -0.00449 -0.00444 2.35451 A40 2.02922 -0.00105 0.00000 -0.00305 -0.00293 2.02629 A41 1.88636 -0.00164 0.00000 -0.00210 -0.00262 1.88374 D1 0.01541 -0.00063 0.00000 -0.01412 -0.01403 0.00138 D2 2.99661 -0.00028 0.00000 -0.01973 -0.01962 2.97699 D3 -2.96793 -0.00049 0.00000 -0.00443 -0.00445 -2.97238 D4 0.01327 -0.00014 0.00000 -0.01004 -0.01003 0.00323 D5 0.60706 0.00005 0.00000 -0.00165 -0.00178 0.60528 D6 -2.94525 -0.00069 0.00000 0.00254 0.00243 -2.94282 D7 -2.69341 -0.00012 0.00000 -0.01133 -0.01135 -2.70476 D8 0.03746 -0.00086 0.00000 -0.00714 -0.00714 0.03033 D9 -0.58276 0.00057 0.00000 -0.01098 -0.01086 -0.59362 D10 2.94921 0.00033 0.00000 -0.00915 -0.00908 2.94013 D11 2.72001 0.00026 0.00000 -0.00552 -0.00543 2.71457 D12 -0.03121 0.00001 0.00000 -0.00370 -0.00366 -0.03487 D13 0.49812 -0.00065 0.00000 0.05483 0.05474 0.55286 D14 2.66666 0.00016 0.00000 0.04128 0.04111 2.70777 D15 -1.62352 0.00128 0.00000 0.06634 0.06629 -1.55723 D16 -3.02189 0.00003 0.00000 0.05800 0.05802 -2.96387 D17 -0.85335 0.00084 0.00000 0.04444 0.04440 -0.80896 D18 1.13966 0.00196 0.00000 0.06951 0.06957 1.20923 D19 0.09629 -0.00051 0.00000 -0.06941 -0.06943 0.02686 D20 2.26652 0.00024 0.00000 -0.07474 -0.07481 2.19171 D21 -1.97158 -0.00061 0.00000 -0.08861 -0.08857 -2.06016 D22 -2.05728 -0.00089 0.00000 -0.07311 -0.07307 -2.13034 D23 0.11296 -0.00015 0.00000 -0.07845 -0.07845 0.03451 D24 2.15803 -0.00100 0.00000 -0.09231 -0.09221 2.06583 D25 2.19982 -0.00008 0.00000 -0.07983 -0.07994 2.11988 D26 -1.91313 0.00067 0.00000 -0.08517 -0.08532 -1.99845 D27 0.13195 -0.00018 0.00000 -0.09904 -0.09908 0.03287 D28 -0.72289 0.00679 0.00000 -0.00220 -0.00180 -0.72469 D29 1.47101 0.00639 0.00000 -0.00252 -0.00272 1.46828 D30 -2.74178 0.00429 0.00000 -0.01103 -0.01122 -2.75301 D31 -0.64332 0.00076 0.00000 0.04894 0.04887 -0.59445 D32 2.89320 0.00104 0.00000 0.04272 0.04267 2.93588 D33 -2.81519 0.00029 0.00000 0.05749 0.05752 -2.75767 D34 0.72133 0.00057 0.00000 0.05128 0.05132 0.77265 D35 1.44723 0.00052 0.00000 0.06346 0.06339 1.51062 D36 -1.29943 0.00080 0.00000 0.05725 0.05720 -1.24224 D37 0.02339 0.00415 0.00000 0.02673 0.02675 0.05013 D38 -1.87041 0.00103 0.00000 0.01917 0.01935 -1.85106 D39 2.38301 0.00214 0.00000 0.02204 0.02211 2.40512 D40 -0.03935 0.00087 0.00000 0.03849 0.03858 -0.00077 D41 2.59927 0.00135 0.00000 0.06483 0.06464 2.66391 D42 3.09613 0.00012 0.00000 0.04642 0.04659 -3.14047 D43 -0.54844 0.00060 0.00000 0.07277 0.07265 -0.47579 D44 0.04652 -0.00129 0.00000 -0.05012 -0.05002 -0.00349 D45 -3.09023 -0.00069 0.00000 -0.05642 -0.05636 3.13660 D46 0.01665 -0.00022 0.00000 -0.01209 -0.01217 0.00447 D47 2.65472 0.00036 0.00000 -0.01035 -0.01030 2.64442 D48 -2.59814 0.00004 0.00000 -0.02723 -0.02750 -2.62564 D49 0.03993 0.00062 0.00000 -0.02549 -0.02562 0.01431 D50 -1.52532 -0.00160 0.00000 -0.02176 -0.02172 -1.54704 D51 0.01110 -0.00049 0.00000 -0.01782 -0.01789 -0.00679 D52 -3.13285 -0.00016 0.00000 -0.01636 -0.01634 3.13400 D53 2.07503 -0.00106 0.00000 -0.01435 -0.01431 2.06072 D54 -2.67173 0.00005 0.00000 -0.01041 -0.01048 -2.68221 D55 0.46750 0.00039 0.00000 -0.00896 -0.00892 0.45857 D56 1.56012 -0.00042 0.00000 0.04487 0.04483 1.60494 D57 -0.03587 0.00106 0.00000 0.04208 0.04216 0.00629 D58 3.10758 0.00080 0.00000 0.04094 0.04094 -3.13467 Item Value Threshold Converged? Maximum Force 0.007118 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.130710 0.001800 NO RMS Displacement 0.035877 0.001200 NO Predicted change in Energy=-8.411420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181534 0.694320 -1.372516 2 6 0 -1.172741 -0.702638 -1.348151 3 6 0 -0.004161 -1.345234 -0.942108 4 6 0 1.322016 -0.748465 -1.264267 5 6 0 1.309010 0.773290 -1.311778 6 6 0 -0.019956 1.365321 -0.990747 7 1 0 -2.121384 1.242384 -1.530946 8 1 0 -2.105124 -1.267687 -1.490196 9 1 0 -0.007110 -2.426119 -0.725768 10 1 0 2.091409 -1.099055 -0.524268 11 1 0 2.095359 1.187198 -0.623586 12 1 0 -0.034433 2.453200 -0.814378 13 1 0 1.637461 -1.147682 -2.268428 14 1 0 1.584829 1.112375 -2.349631 15 6 0 1.115416 1.202344 1.588752 16 6 0 -0.210230 0.756031 1.078964 17 6 0 -0.208499 -0.653666 1.111033 18 6 0 1.114047 -1.076977 1.645805 19 1 0 -1.087589 1.399181 1.186034 20 1 0 -1.083311 -1.296573 1.234477 21 8 0 1.887655 0.070051 1.917825 22 8 0 1.645748 2.285987 1.773588 23 8 0 1.642454 -2.150487 1.886667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397198 0.000000 3 C 2.394001 1.394051 0.000000 4 C 2.891559 2.496588 1.489519 0.000000 5 C 2.492536 2.887693 2.519765 1.522552 0.000000 6 C 1.394724 2.394390 2.711037 2.518688 1.489869 7 H 1.099450 2.171739 3.394868 3.986427 3.469248 8 H 2.171713 1.099452 2.172662 3.473604 3.981674 9 H 3.396277 2.171738 1.102327 2.207053 3.508818 10 H 3.827255 3.389779 2.150955 1.123600 2.176695 11 H 3.397331 3.844080 3.304943 2.180670 1.123955 12 H 2.172790 3.397053 3.800701 3.506139 2.207791 13 H 3.484590 2.990353 2.119687 1.125708 2.170989 14 H 2.963493 3.449844 3.247438 2.170209 1.126140 15 C 3.781954 4.182106 3.761496 3.462377 2.938476 16 C 2.637612 2.990824 2.922757 3.178367 2.832673 17 C 2.988625 2.641921 2.176099 2.827281 3.195160 18 C 4.185386 3.785935 2.831898 2.935932 3.494110 19 H 2.655529 3.293476 3.637941 4.052476 3.517740 20 H 3.281725 2.651552 2.429909 3.511374 4.060905 21 O 4.542684 4.541989 3.709611 3.334010 3.355550 22 O 4.519392 5.159556 4.825243 4.305957 3.452699 23 O 5.166247 4.526106 3.370718 3.463630 4.346229 6 7 8 9 10 6 C 0.000000 7 H 2.173230 0.000000 8 H 3.395601 2.510455 0.000000 9 H 3.800710 4.310033 2.515547 0.000000 10 H 3.278508 4.923755 4.309564 2.491081 0.000000 11 H 2.154320 4.313614 4.941814 4.181731 2.288413 12 H 1.102179 2.516924 4.311553 4.880200 4.149926 13 H 3.270272 4.514999 3.824525 2.592068 1.802921 14 H 2.117990 3.797784 4.474268 4.206203 2.911871 15 C 2.823021 4.495663 5.094394 4.447787 3.273203 16 C 2.165905 3.271189 3.779767 3.663931 3.362922 17 C 2.920503 3.772822 3.277286 2.560466 2.856949 18 C 3.768580 5.093054 4.498215 2.949836 2.380114 19 H 2.424740 2.911236 3.912770 4.410821 4.390028 20 H 3.628778 3.895056 2.910117 2.505323 3.634701 21 O 3.711670 5.416712 5.417234 4.099949 2.715169 22 O 3.356151 5.118626 6.111459 5.584144 4.115492 23 O 4.837770 6.112129 5.121218 3.101910 2.668273 11 12 13 14 15 11 H 0.000000 12 H 2.484991 0.000000 13 H 2.892549 4.227983 0.000000 14 H 1.801518 2.603233 2.262128 0.000000 15 C 2.419702 2.943098 4.546756 3.967278 0.000000 16 C 2.898331 2.548732 4.271196 3.886448 1.488763 17 C 3.421322 3.659252 3.882316 4.279149 2.329321 18 C 3.352551 4.453500 3.949706 4.580219 2.280036 19 H 3.667536 2.494342 5.083868 4.441284 2.248145 20 H 4.441336 4.399858 4.437918 5.076203 3.347312 21 O 2.783869 4.103505 4.366942 4.403331 1.409514 22 O 2.675058 3.090071 5.303588 4.287425 1.220533 23 O 4.200789 5.594777 4.274395 5.347504 3.407051 16 17 18 19 20 16 C 0.000000 17 C 1.410062 0.000000 18 C 2.331296 1.488053 0.000000 19 H 1.093099 2.234414 3.345139 0.000000 20 H 2.235987 1.092641 2.246285 2.696192 0.000000 21 O 2.361224 2.359775 1.410013 3.339787 3.340848 22 O 2.503583 3.538188 3.407135 2.933050 4.535763 23 O 3.540150 2.503619 1.220512 4.532567 2.929900 21 22 23 21 O 0.000000 22 O 2.233763 0.000000 23 O 2.234252 4.437916 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315662 0.676097 -0.664434 2 6 0 2.306884 -0.720986 -0.648834 3 6 0 1.361616 -1.363106 0.149620 4 6 0 0.942608 -0.752059 1.441796 5 6 0 0.971878 0.770185 1.432737 6 6 0 1.379157 1.347724 0.121142 7 1 0 2.931763 1.220772 -1.394188 8 1 0 2.918344 -1.289468 -1.364195 9 1 0 1.191007 -2.447678 0.051021 10 1 0 -0.084791 -1.110787 1.721514 11 1 0 -0.029103 1.176852 1.742468 12 1 0 1.222908 2.432164 0.001251 13 1 0 1.642513 -1.131223 2.237777 14 1 0 1.712350 1.129534 2.201347 15 6 0 -1.413129 1.146118 -0.242093 16 6 0 -0.284787 0.700355 -1.104969 17 6 0 -0.296340 -0.709648 -1.099212 18 6 0 -1.434098 -1.133820 -0.239043 19 1 0 0.070764 1.335764 -1.920262 20 1 0 0.059184 -1.360339 -1.901751 21 8 0 -2.081323 0.013182 0.264566 22 8 0 -1.858956 2.229719 0.099592 23 8 0 -1.901177 -2.207995 0.103936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209449 0.8820181 0.6757732 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6731818643 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503641253663E-01 A.U. after 14 cycles Convg = 0.9507D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065378 -0.000261498 0.000224273 2 6 0.000398702 0.000402796 -0.000121853 3 6 -0.000376533 0.000070978 0.000654241 4 6 -0.000312618 0.000530631 0.000161719 5 6 -0.000291582 -0.000106820 -0.000146380 6 6 -0.000294535 -0.000166482 0.000095467 7 1 -0.000033305 -0.000051172 0.000070815 8 1 -0.000031757 0.000041522 0.000097057 9 1 0.000147208 0.000008659 -0.000346684 10 1 0.000825712 -0.000521434 -0.000577974 11 1 0.000053566 -0.000084945 -0.000089845 12 1 0.000125041 0.000093412 -0.000418809 13 1 0.000066413 -0.000044346 0.000028795 14 1 0.000051237 0.000092976 0.000064680 15 6 -0.000084952 -0.000019560 0.000393084 16 6 0.000105744 -0.000344867 0.000391041 17 6 -0.000340238 -0.000287082 -0.000031680 18 6 -0.000163558 0.000558783 0.000226833 19 1 0.000205238 -0.000167835 -0.000366073 20 1 -0.000066278 0.000264991 -0.000233421 21 8 0.000067086 -0.000077705 -0.000396986 22 8 -0.000032966 0.000069266 0.000136546 23 8 -0.000083002 -0.000000266 0.000185153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825712 RMS 0.000268488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000701645 RMS 0.000171326 Search for a saddle point. Step number 31 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 23 24 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18855 0.00196 0.00990 0.01415 0.01630 Eigenvalues --- 0.01901 0.02508 0.02515 0.03214 0.03498 Eigenvalues --- 0.03858 0.04009 0.04409 0.04694 0.05090 Eigenvalues --- 0.05498 0.05851 0.06373 0.06794 0.07952 Eigenvalues --- 0.08628 0.08784 0.09166 0.09825 0.10268 Eigenvalues --- 0.10701 0.11084 0.11529 0.12553 0.14321 Eigenvalues --- 0.15830 0.16432 0.18662 0.21662 0.22725 Eigenvalues --- 0.23496 0.27283 0.31351 0.31480 0.31924 Eigenvalues --- 0.33142 0.34540 0.34775 0.35480 0.35613 Eigenvalues --- 0.36709 0.37001 0.38156 0.39235 0.40115 Eigenvalues --- 0.41843 0.42175 0.47060 0.49066 0.53170 Eigenvalues --- 0.59814 0.70749 0.72794 0.83264 1.11135 Eigenvalues --- 1.20448 1.24704 1.71870 Eigenvectors required to have negative eigenvalues: D48 D47 R21 D41 D5 1 -0.28082 0.24573 -0.23373 0.22304 -0.22114 R1 D13 D9 D43 D31 1 0.21974 -0.21087 0.20400 0.19586 0.19444 RFO step: Lambda0=2.817329259D-07 Lambda=-8.44039365D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01680999 RMS(Int)= 0.00019835 Iteration 2 RMS(Cart)= 0.00035226 RMS(Int)= 0.00003999 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64032 -0.00042 0.00000 -0.00051 -0.00048 2.63984 R2 2.63565 -0.00029 0.00000 -0.00057 -0.00054 2.63511 R3 2.07766 -0.00001 0.00000 0.00006 0.00006 2.07772 R4 5.01822 0.00002 0.00000 -0.02097 -0.02102 4.99720 R5 2.63438 -0.00003 0.00000 0.00046 0.00045 2.63482 R6 2.07766 -0.00001 0.00000 -0.00003 -0.00003 2.07763 R7 5.01071 -0.00032 0.00000 -0.00590 -0.00582 5.00488 R8 2.81478 0.00001 0.00000 -0.00026 -0.00027 2.81451 R9 2.08310 -0.00008 0.00000 -0.00012 -0.00012 2.08298 R10 2.87721 -0.00005 0.00000 -0.00014 -0.00018 2.87703 R11 2.12330 0.00050 0.00000 0.00095 0.00092 2.12422 R12 2.12728 0.00001 0.00000 0.00036 0.00036 2.12764 R13 2.81544 -0.00006 0.00000 -0.00014 -0.00014 2.81530 R14 2.12397 -0.00005 0.00000 0.00023 0.00023 2.12419 R15 2.12810 -0.00002 0.00000 -0.00014 -0.00014 2.12796 R16 2.08282 0.00002 0.00000 -0.00003 -0.00003 2.08279 R17 4.49776 0.00070 0.00000 0.05763 0.05761 4.55537 R18 2.81335 0.00003 0.00000 -0.00083 -0.00086 2.81250 R19 2.66360 -0.00015 0.00000 0.00017 0.00014 2.66374 R20 2.30647 0.00007 0.00000 0.00001 0.00001 2.30648 R21 2.66463 -0.00036 0.00000 -0.00009 -0.00007 2.66456 R22 2.06566 -0.00030 0.00000 -0.00098 -0.00097 2.06468 R23 2.81201 -0.00006 0.00000 0.00078 0.00083 2.81284 R24 2.06479 -0.00006 0.00000 -0.00008 -0.00010 2.06470 R25 2.66454 -0.00014 0.00000 -0.00023 -0.00022 2.66432 R26 2.30643 0.00000 0.00000 0.00005 0.00005 2.30648 A1 2.06122 -0.00003 0.00000 0.00065 0.00062 2.06184 A2 2.10168 -0.00001 0.00000 -0.00044 -0.00042 2.10126 A3 2.10780 0.00006 0.00000 -0.00011 -0.00010 2.10770 A4 2.06148 0.00023 0.00000 -0.00079 -0.00082 2.06067 A5 2.10164 -0.00014 0.00000 -0.00007 -0.00005 2.10158 A6 2.10785 -0.00009 0.00000 0.00037 0.00038 2.10824 A7 2.09285 -0.00009 0.00000 -0.00430 -0.00438 2.08847 A8 2.10239 0.00014 0.00000 0.00112 0.00113 2.10352 A9 2.02381 -0.00011 0.00000 -0.00012 -0.00009 2.02373 A10 1.98185 -0.00016 0.00000 -0.00026 -0.00038 1.98147 A11 1.92007 -0.00007 0.00000 0.00418 0.00414 1.92421 A12 1.87584 0.00015 0.00000 -0.00322 -0.00317 1.87268 A13 1.91587 0.00041 0.00000 -0.00060 -0.00049 1.91538 A14 1.90605 -0.00017 0.00000 0.00002 0.00004 1.90609 A15 1.85975 -0.00017 0.00000 -0.00020 -0.00023 1.85952 A16 1.98020 0.00015 0.00000 0.00047 0.00030 1.98050 A17 1.92089 -0.00006 0.00000 -0.00028 -0.00022 1.92066 A18 1.90457 -0.00002 0.00000 0.00057 0.00060 1.90517 A19 1.92389 0.00004 0.00000 -0.00101 -0.00096 1.92293 A20 1.87277 -0.00008 0.00000 0.00179 0.00184 1.87461 A21 1.85673 -0.00003 0.00000 -0.00160 -0.00162 1.85511 A22 2.08603 -0.00001 0.00000 0.00338 0.00332 2.08935 A23 2.10333 0.00010 0.00000 -0.00033 -0.00030 2.10303 A24 2.02463 -0.00012 0.00000 -0.00142 -0.00139 2.02323 A25 1.89272 -0.00019 0.00000 -0.02648 -0.02660 1.86612 A26 1.90389 -0.00009 0.00000 -0.00010 -0.00012 1.90377 A27 2.35311 0.00003 0.00000 0.00012 0.00013 2.35324 A28 2.02619 0.00006 0.00000 -0.00003 -0.00002 2.02617 A29 1.86589 0.00022 0.00000 0.00083 0.00083 1.86672 A30 2.09991 -0.00002 0.00000 0.00053 0.00050 2.10041 A31 2.19812 -0.00017 0.00000 0.00176 0.00176 2.19988 A32 1.86885 -0.00024 0.00000 -0.00090 -0.00093 1.86793 A33 2.20165 -0.00010 0.00000 -0.00079 -0.00082 2.20083 A34 2.09856 0.00033 0.00000 0.00052 0.00056 2.09912 A35 1.61075 0.00001 0.00000 0.00246 0.00242 1.61317 A36 1.52893 0.00017 0.00000 0.01992 0.01998 1.54891 A37 1.56479 -0.00001 0.00000 -0.01543 -0.01547 1.54932 A38 1.90238 0.00024 0.00000 0.00038 0.00034 1.90273 A39 2.35451 -0.00019 0.00000 -0.00163 -0.00162 2.35290 A40 2.02629 -0.00004 0.00000 0.00125 0.00127 2.02756 A41 1.88374 -0.00013 0.00000 -0.00020 -0.00018 1.88356 D1 0.00138 0.00010 0.00000 -0.00302 -0.00304 -0.00166 D2 2.97699 0.00008 0.00000 -0.00626 -0.00624 2.97075 D3 -2.97238 -0.00002 0.00000 -0.00365 -0.00367 -2.97605 D4 0.00323 -0.00004 0.00000 -0.00689 -0.00688 -0.00365 D5 0.60528 -0.00015 0.00000 -0.00456 -0.00458 0.60071 D6 -2.94282 -0.00028 0.00000 -0.00030 -0.00030 -2.94312 D7 -2.70476 -0.00004 0.00000 -0.00396 -0.00397 -2.70873 D8 0.03033 -0.00016 0.00000 0.00031 0.00031 0.03063 D9 -0.59362 -0.00002 0.00000 -0.00771 -0.00765 -0.60127 D10 2.94013 0.00019 0.00000 0.00199 0.00204 2.94216 D11 2.71457 0.00000 0.00000 -0.00441 -0.00439 2.71018 D12 -0.03487 0.00021 0.00000 0.00529 0.00530 -0.02957 D13 0.55286 -0.00013 0.00000 0.02676 0.02675 0.57961 D14 2.70777 0.00023 0.00000 0.02898 0.02900 2.73678 D15 -1.55723 0.00008 0.00000 0.02914 0.02914 -1.52809 D16 -2.96387 -0.00027 0.00000 0.01781 0.01781 -2.94605 D17 -0.80896 0.00009 0.00000 0.02003 0.02007 -0.78889 D18 1.20923 -0.00006 0.00000 0.02019 0.02020 1.22943 D19 0.02686 0.00001 0.00000 -0.03280 -0.03281 -0.00595 D20 2.19171 0.00011 0.00000 -0.03400 -0.03402 2.15769 D21 -2.06016 0.00003 0.00000 -0.03576 -0.03576 -2.09591 D22 -2.13034 -0.00009 0.00000 -0.03762 -0.03759 -2.16793 D23 0.03451 0.00001 0.00000 -0.03882 -0.03880 -0.00429 D24 2.06583 -0.00007 0.00000 -0.04058 -0.04053 2.02529 D25 2.11988 -0.00003 0.00000 -0.03705 -0.03706 2.08282 D26 -1.99845 0.00008 0.00000 -0.03824 -0.03827 -2.03672 D27 0.03287 -0.00001 0.00000 -0.04001 -0.04001 -0.00714 D28 -0.72469 0.00036 0.00000 -0.01898 -0.01892 -0.74361 D29 1.46828 0.00039 0.00000 -0.01679 -0.01683 1.45145 D30 -2.75301 0.00031 0.00000 -0.01719 -0.01717 -2.77018 D31 -0.59445 0.00006 0.00000 0.02383 0.02385 -0.57060 D32 2.93588 0.00014 0.00000 0.01957 0.01957 2.95545 D33 -2.75767 0.00001 0.00000 0.02463 0.02465 -2.73302 D34 0.77265 0.00008 0.00000 0.02037 0.02038 0.79304 D35 1.51062 0.00007 0.00000 0.02606 0.02606 1.53668 D36 -1.24224 0.00014 0.00000 0.02180 0.02178 -1.22045 D37 0.05013 0.00031 0.00000 0.02444 0.02436 0.07450 D38 -1.85106 0.00007 0.00000 0.02358 0.02342 -1.82764 D39 2.40512 0.00012 0.00000 0.02211 0.02211 2.42723 D40 -0.00077 0.00022 0.00000 0.00994 0.00993 0.00916 D41 2.66391 0.00022 0.00000 0.01618 0.01618 2.68008 D42 -3.14047 0.00008 0.00000 0.01140 0.01139 -3.12907 D43 -0.47579 0.00008 0.00000 0.01764 0.01764 -0.45815 D44 -0.00349 -0.00019 0.00000 -0.00808 -0.00809 -0.01158 D45 3.13660 -0.00008 0.00000 -0.00924 -0.00924 3.12736 D46 0.00447 -0.00016 0.00000 -0.00761 -0.00760 -0.00312 D47 2.64442 -0.00009 0.00000 -0.00984 -0.00982 2.63461 D48 -2.62564 -0.00022 0.00000 -0.01386 -0.01383 -2.63948 D49 0.01431 -0.00015 0.00000 -0.01609 -0.01606 -0.00175 D50 -1.54704 -0.00014 0.00000 -0.01900 -0.01907 -1.56612 D51 -0.00679 0.00005 0.00000 0.00294 0.00291 -0.00388 D52 3.13400 -0.00012 0.00000 0.00048 0.00046 3.13446 D53 2.06072 -0.00006 0.00000 -0.01651 -0.01657 2.04415 D54 -2.68221 0.00013 0.00000 0.00542 0.00542 -2.67679 D55 0.45857 -0.00004 0.00000 0.00297 0.00297 0.46154 D56 1.60494 0.00014 0.00000 0.01275 0.01275 1.61769 D57 0.00629 0.00009 0.00000 0.00332 0.00333 0.00962 D58 -3.13467 0.00022 0.00000 0.00525 0.00527 -3.12940 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.069009 0.001800 NO RMS Displacement 0.016932 0.001200 NO Predicted change in Energy=-4.337033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177344 0.694160 -1.372044 2 6 0 -1.174688 -0.702482 -1.343209 3 6 0 -0.007139 -1.348069 -0.938136 4 6 0 1.317338 -0.757483 -1.277553 5 6 0 1.315351 0.764751 -1.303702 6 6 0 -0.013546 1.361895 -0.992359 7 1 0 -2.114906 1.245434 -1.533092 8 1 0 -2.110455 -1.263707 -1.477836 9 1 0 -0.011803 -2.428446 -0.719614 10 1 0 2.101900 -1.123924 -0.560786 11 1 0 2.094362 1.163249 -0.598093 12 1 0 -0.024184 2.450453 -0.820043 13 1 0 1.606004 -1.145100 -2.294444 14 1 0 1.610487 1.117084 -2.331700 15 6 0 1.102945 1.213402 1.597044 16 6 0 -0.215823 0.757684 1.079128 17 6 0 -0.204507 -0.651977 1.109040 18 6 0 1.122558 -1.065942 1.641147 19 1 0 -1.097415 1.395713 1.176351 20 1 0 -1.074976 -1.300181 1.235010 21 8 0 1.886758 0.086342 1.916911 22 8 0 1.620322 2.300894 1.795529 23 8 0 1.658092 -2.136652 1.878828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396942 0.000000 3 C 2.393398 1.394288 0.000000 4 C 2.887842 2.493497 1.489373 0.000000 5 C 2.494631 2.890437 2.519250 1.522459 0.000000 6 C 1.394438 2.394368 2.710513 2.518798 1.489793 7 H 1.099482 2.171276 3.394541 3.982119 3.471359 8 H 2.171435 1.099435 2.173093 3.470755 3.985111 9 H 3.396295 2.172584 1.102265 2.206814 3.506993 10 H 3.836276 3.394971 2.154223 1.124087 2.176620 11 H 3.394570 3.837035 3.292211 2.180515 1.124075 12 H 2.172337 3.396817 3.800395 3.507114 2.206779 13 H 3.461319 2.972038 2.117309 1.125897 2.171078 14 H 2.978558 3.470611 3.261244 2.170521 1.126066 15 C 3.779526 4.183696 3.771015 3.491942 2.942912 16 C 2.633782 2.986507 2.923542 3.193784 2.832389 17 C 2.985679 2.637674 2.171273 2.832485 3.184087 18 C 4.179334 3.783625 2.829931 2.941411 3.472858 19 H 2.644406 3.279722 3.631542 4.060656 3.517132 20 H 3.283993 2.648471 2.421804 3.511504 4.052489 21 O 4.536010 4.541264 3.714252 3.352742 3.340523 22 O 4.521288 5.165658 4.841124 4.346182 3.472460 23 O 5.159590 4.523606 3.366028 3.461353 4.320198 6 7 8 9 10 6 C 0.000000 7 H 2.172940 0.000000 8 H 3.395070 2.509753 0.000000 9 H 3.800141 4.310705 2.517113 0.000000 10 H 3.292516 4.933628 4.313288 2.488925 0.000000 11 H 2.153644 4.312646 4.934020 4.165450 2.287490 12 H 1.102164 2.516273 4.310476 4.879948 4.166968 13 H 3.256285 4.487703 3.806966 2.596992 1.803311 14 H 2.119257 3.812191 4.499185 4.219174 2.898231 15 C 2.823758 4.489247 5.090864 4.457872 3.334252 16 C 2.167267 3.266207 3.770108 3.664495 3.406114 17 C 2.916852 3.772354 3.270899 2.556746 2.886273 18 C 3.757722 5.089148 4.496614 2.952352 2.410598 19 H 2.424710 2.898095 3.891462 4.404251 4.427396 20 H 3.629663 3.901794 2.903977 2.494769 3.653559 21 O 3.701626 5.409189 5.415224 4.108522 2.765866 22 O 3.365050 5.113281 6.110646 5.599681 4.184916 23 O 4.824720 6.108619 5.121638 3.102514 2.678489 11 12 13 14 15 11 H 0.000000 12 H 2.488853 0.000000 13 H 2.905955 4.214187 0.000000 14 H 1.800461 2.595213 2.262495 0.000000 15 C 2.409159 2.939902 4.578131 3.962563 0.000000 16 C 2.883489 2.551283 4.280261 3.885657 1.488310 17 C 3.390302 3.657725 3.886493 4.273462 2.329639 18 C 3.305736 4.442692 3.965963 4.559297 2.279856 19 H 3.659253 2.499978 5.080416 4.440359 2.247622 20 H 4.412874 4.403937 4.434947 5.077037 3.345521 21 O 2.743733 4.090432 4.396679 4.380576 1.409589 22 O 2.692281 3.093216 5.348174 4.293661 1.220538 23 O 4.149074 5.581711 4.289766 5.321430 3.407412 16 17 18 19 20 16 C 0.000000 17 C 1.410024 0.000000 18 C 2.330824 1.488491 0.000000 19 H 1.092583 2.234917 3.347247 0.000000 20 H 2.235453 1.092590 2.246992 2.696626 0.000000 21 O 2.360810 2.360330 1.409896 3.341881 3.340554 22 O 2.503229 3.538463 3.406933 2.930670 4.532831 23 O 3.539528 2.503220 1.220537 4.534744 2.929821 21 22 23 21 O 0.000000 22 O 2.233822 0.000000 23 O 2.235049 4.438489 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301291 -0.718155 -0.655495 2 6 0 -2.314040 0.678686 -0.666537 3 6 0 -1.382399 1.349521 0.124704 4 6 0 -0.972614 0.768616 1.433467 5 6 0 -0.953730 -0.753693 1.443552 6 6 0 -1.356829 -1.360802 0.144163 7 1 0 -2.907930 -1.285688 -1.375742 8 1 0 -2.928047 1.223889 -1.397637 9 1 0 -1.227784 2.434744 0.009059 10 1 0 0.035814 1.162885 1.735455 11 1 0 0.063534 -1.124414 1.745685 12 1 0 -1.184589 -2.444882 0.044819 13 1 0 -1.704714 1.135162 2.206329 14 1 0 -1.671439 -1.126996 2.226855 15 6 0 1.431885 -1.134314 -0.237133 16 6 0 0.294980 -0.709044 -1.098328 17 6 0 0.287261 0.700952 -1.102496 18 6 0 1.416435 1.145486 -0.240543 19 1 0 -0.059289 -1.356256 -1.904150 20 1 0 -0.072393 1.340326 -1.912189 21 8 0 2.079077 0.010596 0.270080 22 8 0 1.899134 -2.209624 0.102132 23 8 0 1.866649 2.228743 0.096463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203387 0.8816816 0.6757328 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6356958038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504053159726E-01 A.U. after 19 cycles Convg = 0.4003D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220584 -0.000338176 -0.000311730 2 6 -0.000063246 0.000461334 0.000048909 3 6 -0.000095145 -0.000058515 0.000542530 4 6 0.000277998 0.000517192 0.000375978 5 6 -0.000241133 -0.000020001 -0.000187017 6 6 0.000002280 0.000080171 0.000369125 7 1 -0.000024925 -0.000007166 0.000087501 8 1 -0.000006795 0.000012428 -0.000025094 9 1 0.000071151 -0.000020627 -0.000293048 10 1 0.000101029 -0.000446881 -0.000367231 11 1 0.000107784 -0.000058393 -0.000132003 12 1 0.000069633 0.000150968 -0.000362573 13 1 0.000209143 -0.000024089 0.000049674 14 1 -0.000080872 0.000021925 0.000005734 15 6 0.000020118 0.000014614 0.000259023 16 6 0.000244072 -0.000117477 -0.000006726 17 6 0.000075383 -0.000565644 -0.000077894 18 6 -0.000351048 0.000405890 0.000224259 19 1 -0.000077573 -0.000081778 -0.000019467 20 1 -0.000132245 0.000176555 -0.000013584 21 8 0.000027413 -0.000324279 -0.000255857 22 8 0.000000088 0.000032403 0.000010085 23 8 0.000087474 0.000189547 0.000079405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565644 RMS 0.000218516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000576988 RMS 0.000161628 Search for a saddle point. Step number 32 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18854 0.00252 0.00983 0.01361 0.01629 Eigenvalues --- 0.01705 0.02506 0.02511 0.03185 0.03472 Eigenvalues --- 0.03857 0.04008 0.04394 0.04688 0.05076 Eigenvalues --- 0.05498 0.05882 0.06375 0.06791 0.07932 Eigenvalues --- 0.08607 0.08780 0.09172 0.09837 0.10264 Eigenvalues --- 0.10687 0.11070 0.11526 0.12529 0.14277 Eigenvalues --- 0.15819 0.16352 0.18647 0.21614 0.22686 Eigenvalues --- 0.23504 0.27270 0.31350 0.31452 0.31926 Eigenvalues --- 0.33142 0.34539 0.34784 0.35483 0.35573 Eigenvalues --- 0.36707 0.36994 0.38162 0.39226 0.40122 Eigenvalues --- 0.41821 0.42135 0.47034 0.49051 0.53162 Eigenvalues --- 0.59536 0.70643 0.72775 0.83157 1.10960 Eigenvalues --- 1.20427 1.24653 1.70839 Eigenvectors required to have negative eigenvalues: D48 D47 R21 D41 R1 1 -0.28090 0.24714 -0.23409 0.22549 0.22003 D5 D13 D9 D43 R4 1 -0.21871 -0.20927 0.20313 0.19838 0.19457 RFO step: Lambda0=5.767466921D-10 Lambda=-1.13792120D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170395 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63984 -0.00026 0.00000 -0.00080 -0.00080 2.63904 R2 2.63511 0.00012 0.00000 -0.00028 -0.00028 2.63482 R3 2.07772 0.00000 0.00000 0.00006 0.00006 2.07778 R4 4.99720 0.00007 0.00000 -0.00523 -0.00523 4.99197 R5 2.63482 0.00033 0.00000 0.00015 0.00015 2.63497 R6 2.07763 0.00000 0.00000 0.00011 0.00011 2.07774 R7 5.00488 -0.00005 0.00000 -0.00039 -0.00039 5.00449 R8 2.81451 0.00020 0.00000 0.00049 0.00049 2.81500 R9 2.08298 -0.00004 0.00000 -0.00017 -0.00017 2.08281 R10 2.87703 0.00012 0.00000 -0.00010 -0.00010 2.87693 R11 2.12422 0.00012 0.00000 -0.00066 -0.00066 2.12356 R12 2.12764 0.00002 0.00000 0.00013 0.00013 2.12777 R13 2.81530 0.00007 0.00000 -0.00009 -0.00009 2.81521 R14 2.12419 -0.00003 0.00000 -0.00003 -0.00003 2.12417 R15 2.12796 -0.00002 0.00000 0.00003 0.00003 2.12799 R16 2.08279 0.00009 0.00000 0.00023 0.00023 2.08302 R17 4.55537 0.00021 0.00000 0.00105 0.00105 4.55642 R18 2.81250 0.00008 0.00000 -0.00027 -0.00027 2.81223 R19 2.66374 -0.00007 0.00000 -0.00003 -0.00003 2.66371 R20 2.30648 0.00003 0.00000 -0.00002 -0.00002 2.30646 R21 2.66456 -0.00013 0.00000 0.00019 0.00019 2.66475 R22 2.06468 0.00000 0.00000 0.00014 0.00014 2.06483 R23 2.81284 -0.00026 0.00000 0.00014 0.00014 2.81298 R24 2.06470 0.00001 0.00000 0.00006 0.00006 2.06475 R25 2.66432 -0.00030 0.00000 -0.00053 -0.00053 2.66379 R26 2.30648 -0.00011 0.00000 -0.00015 -0.00015 2.30633 A1 2.06184 -0.00007 0.00000 0.00016 0.00016 2.06200 A2 2.10126 0.00005 0.00000 0.00004 0.00004 2.10130 A3 2.10770 0.00003 0.00000 -0.00027 -0.00027 2.10743 A4 2.06067 0.00023 0.00000 0.00057 0.00057 2.06124 A5 2.10158 -0.00011 0.00000 -0.00017 -0.00017 2.10141 A6 2.10824 -0.00009 0.00000 -0.00039 -0.00039 2.10785 A7 2.08847 -0.00002 0.00000 -0.00022 -0.00022 2.08825 A8 2.10352 0.00003 0.00000 0.00088 0.00088 2.10440 A9 2.02373 -0.00006 0.00000 -0.00129 -0.00129 2.02244 A10 1.98147 -0.00024 0.00000 -0.00016 -0.00016 1.98131 A11 1.92421 -0.00014 0.00000 -0.00048 -0.00048 1.92372 A12 1.87268 0.00025 0.00000 0.00126 0.00126 1.87393 A13 1.91538 0.00058 0.00000 0.00143 0.00143 1.91681 A14 1.90609 -0.00023 0.00000 -0.00068 -0.00068 1.90541 A15 1.85952 -0.00023 0.00000 -0.00148 -0.00148 1.85804 A16 1.98050 0.00027 0.00000 0.00047 0.00047 1.98097 A17 1.92066 -0.00008 0.00000 -0.00027 -0.00027 1.92040 A18 1.90517 -0.00010 0.00000 -0.00014 -0.00014 1.90503 A19 1.92293 0.00000 0.00000 0.00038 0.00038 1.92331 A20 1.87461 -0.00012 0.00000 -0.00071 -0.00071 1.87390 A21 1.85511 0.00002 0.00000 0.00024 0.00024 1.85535 A22 2.08935 -0.00006 0.00000 -0.00013 -0.00013 2.08922 A23 2.10303 0.00006 0.00000 0.00044 0.00044 2.10347 A24 2.02323 -0.00004 0.00000 -0.00080 -0.00080 2.02243 A25 1.86612 0.00005 0.00000 0.00126 0.00126 1.86738 A26 1.90377 -0.00010 0.00000 -0.00041 -0.00041 1.90336 A27 2.35324 0.00004 0.00000 0.00024 0.00024 2.35348 A28 2.02617 0.00006 0.00000 0.00017 0.00017 2.02634 A29 1.86672 0.00011 0.00000 0.00083 0.00083 1.86755 A30 2.10041 0.00008 0.00000 0.00015 0.00015 2.10056 A31 2.19988 -0.00019 0.00000 -0.00033 -0.00034 2.19954 A32 1.86793 -0.00022 0.00000 -0.00110 -0.00110 1.86683 A33 2.20083 -0.00008 0.00000 -0.00164 -0.00164 2.19919 A34 2.09912 0.00029 0.00000 0.00172 0.00172 2.10084 A35 1.61317 -0.00017 0.00000 -0.00202 -0.00202 1.61115 A36 1.54891 -0.00002 0.00000 0.00006 0.00006 1.54897 A37 1.54932 0.00013 0.00000 0.00101 0.00101 1.55033 A38 1.90273 0.00031 0.00000 0.00074 0.00074 1.90347 A39 2.35290 -0.00010 0.00000 0.00055 0.00055 2.35345 A40 2.02756 -0.00022 0.00000 -0.00129 -0.00129 2.02627 A41 1.88356 -0.00011 0.00000 -0.00008 -0.00008 1.88348 D1 -0.00166 -0.00005 0.00000 0.00172 0.00172 0.00006 D2 2.97075 0.00009 0.00000 0.00174 0.00174 2.97249 D3 -2.97605 -0.00010 0.00000 0.00220 0.00220 -2.97385 D4 -0.00365 0.00004 0.00000 0.00222 0.00222 -0.00143 D5 0.60071 -0.00009 0.00000 -0.00144 -0.00144 0.59926 D6 -2.94312 -0.00022 0.00000 -0.00302 -0.00302 -2.94614 D7 -2.70873 -0.00005 0.00000 -0.00190 -0.00189 -2.71062 D8 0.03063 -0.00017 0.00000 -0.00347 -0.00347 0.02716 D9 -0.60127 0.00010 0.00000 -0.00015 -0.00015 -0.60142 D10 2.94216 0.00025 0.00000 0.00194 0.00194 2.94410 D11 2.71018 -0.00004 0.00000 -0.00019 -0.00019 2.71000 D12 -0.02957 0.00011 0.00000 0.00190 0.00190 -0.02767 D13 0.57961 -0.00018 0.00000 -0.00190 -0.00190 0.57770 D14 2.73678 0.00030 0.00000 -0.00051 -0.00051 2.73626 D15 -1.52809 0.00009 0.00000 -0.00182 -0.00182 -1.52991 D16 -2.94605 -0.00030 0.00000 -0.00342 -0.00342 -2.94947 D17 -0.78889 0.00017 0.00000 -0.00203 -0.00203 -0.79091 D18 1.22943 -0.00004 0.00000 -0.00334 -0.00334 1.22610 D19 -0.00595 0.00002 0.00000 0.00189 0.00189 -0.00407 D20 2.15769 0.00015 0.00000 0.00253 0.00253 2.16022 D21 -2.09591 0.00006 0.00000 0.00258 0.00258 -2.09333 D22 -2.16793 -0.00006 0.00000 0.00154 0.00154 -2.16639 D23 -0.00429 0.00007 0.00000 0.00218 0.00218 -0.00211 D24 2.02529 -0.00002 0.00000 0.00223 0.00223 2.02753 D25 2.08282 0.00002 0.00000 0.00290 0.00290 2.08573 D26 -2.03672 0.00015 0.00000 0.00354 0.00354 -2.03317 D27 -0.00714 0.00007 0.00000 0.00360 0.00360 -0.00354 D28 -0.74361 0.00048 0.00000 -0.00051 -0.00051 -0.74412 D29 1.45145 0.00048 0.00000 -0.00004 -0.00004 1.45141 D30 -2.77018 0.00038 0.00000 -0.00093 -0.00093 -2.77111 D31 -0.57060 0.00006 0.00000 -0.00051 -0.00051 -0.57111 D32 2.95545 0.00015 0.00000 0.00073 0.00073 2.95618 D33 -2.73302 -0.00004 0.00000 -0.00079 -0.00079 -2.73381 D34 0.79304 0.00006 0.00000 0.00044 0.00044 0.79348 D35 1.53668 0.00001 0.00000 -0.00088 -0.00088 1.53579 D36 -1.22045 0.00011 0.00000 0.00035 0.00035 -1.22010 D37 0.07450 0.00042 0.00000 0.00182 0.00182 0.07632 D38 -1.82764 0.00010 0.00000 0.00106 0.00106 -1.82658 D39 2.42723 0.00032 0.00000 0.00239 0.00239 2.42962 D40 0.00916 0.00012 0.00000 0.00049 0.00049 0.00965 D41 2.68008 0.00006 0.00000 0.00161 0.00162 2.68170 D42 -3.12907 0.00001 0.00000 -0.00001 -0.00001 -3.12908 D43 -0.45815 -0.00004 0.00000 0.00112 0.00112 -0.45704 D44 -0.01158 -0.00014 0.00000 -0.00160 -0.00160 -0.01318 D45 3.12736 -0.00006 0.00000 -0.00121 -0.00121 3.12615 D46 -0.00312 -0.00004 0.00000 0.00076 0.00076 -0.00236 D47 2.63461 0.00001 0.00000 -0.00072 -0.00072 2.63389 D48 -2.63948 -0.00008 0.00000 -0.00064 -0.00065 -2.64012 D49 -0.00175 -0.00003 0.00000 -0.00213 -0.00212 -0.00387 D50 -1.56612 0.00002 0.00000 -0.00118 -0.00118 -1.56729 D51 -0.00388 -0.00004 0.00000 -0.00178 -0.00178 -0.00566 D52 3.13446 0.00001 0.00000 -0.00063 -0.00063 3.13383 D53 2.04415 0.00009 0.00000 0.00130 0.00130 2.04545 D54 -2.67679 0.00002 0.00000 0.00069 0.00069 -2.67610 D55 0.46154 0.00007 0.00000 0.00185 0.00185 0.46339 D56 1.61769 -0.00007 0.00000 -0.00003 -0.00003 1.61766 D57 0.00962 0.00011 0.00000 0.00209 0.00209 0.01171 D58 -3.12940 0.00007 0.00000 0.00117 0.00117 -3.12823 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.006268 0.001800 NO RMS Displacement 0.001705 0.001200 NO Predicted change in Energy=-5.689636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177494 0.694989 -1.371312 2 6 0 -1.174843 -0.701245 -1.343147 3 6 0 -0.007688 -1.347760 -0.938150 4 6 0 1.317283 -0.757406 -1.277183 5 6 0 1.315014 0.764741 -1.305042 6 6 0 -0.013348 1.362629 -0.993080 7 1 0 -2.115347 1.246431 -1.530293 8 1 0 -2.110712 -1.262273 -1.478334 9 1 0 -0.011636 -2.428504 -0.721899 10 1 0 2.100912 -1.124297 -0.560173 11 1 0 2.095211 1.163869 -0.601124 12 1 0 -0.022742 2.451663 -0.822925 13 1 0 1.608018 -1.145405 -2.293418 14 1 0 1.608334 1.115814 -2.334008 15 6 0 1.102441 1.212953 1.598354 16 6 0 -0.215383 0.756154 1.079400 17 6 0 -0.203918 -0.653617 1.108754 18 6 0 1.122865 -1.066067 1.642940 19 1 0 -1.097557 1.393756 1.174977 20 1 0 -1.075408 -1.300543 1.234497 21 8 0 1.886810 0.086223 1.917955 22 8 0 1.618929 2.300746 1.797442 23 8 0 1.659592 -2.135752 1.882145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396521 0.000000 3 C 2.393512 1.394365 0.000000 4 C 2.888291 2.493631 1.489634 0.000000 5 C 2.494364 2.889628 2.519288 1.522404 0.000000 6 C 1.394287 2.393991 2.710952 2.519096 1.489744 7 H 1.099514 2.170948 3.394508 3.982760 3.471330 8 H 2.170997 1.099491 2.172975 3.470808 3.984271 9 H 3.396641 2.173113 1.102174 2.206113 3.506689 10 H 3.836104 3.394494 2.153833 1.123738 2.177368 11 H 3.394648 3.836991 3.293030 2.180258 1.124061 12 H 2.172575 3.396880 3.801199 3.507156 2.206294 13 H 3.463583 2.973989 2.118539 1.125968 2.170576 14 H 2.977366 3.468368 3.260236 2.170378 1.126081 15 C 3.779591 4.183611 3.771404 3.492447 2.945470 16 C 2.633513 2.985517 2.922345 3.192713 2.833329 17 C 2.986188 2.637572 2.170290 2.831523 3.185170 18 C 4.180752 3.785402 2.831876 2.942820 3.475540 19 H 2.641638 3.276576 3.628916 4.058576 3.516625 20 H 3.283719 2.648263 2.421291 3.511198 4.053243 21 O 4.536500 4.541873 3.715207 3.353354 3.342910 22 O 4.520999 5.165308 4.841584 4.347022 3.475210 23 O 5.162086 4.527067 3.369691 3.463866 4.323165 6 7 8 9 10 6 C 0.000000 7 H 2.172670 0.000000 8 H 3.394778 2.509246 0.000000 9 H 3.800820 4.310944 2.517619 0.000000 10 H 3.292766 4.933388 4.312753 2.487965 0.000000 11 H 2.153870 4.312652 4.934111 4.166357 2.288540 12 H 1.102286 2.516335 4.310742 4.881225 4.167305 13 H 3.257292 4.490734 3.808802 2.596016 1.802090 14 H 2.118693 3.811668 4.496529 4.217272 2.899521 15 C 2.825406 4.488174 5.090885 4.459254 3.334504 16 C 2.168825 3.265077 3.769394 3.664456 3.404338 17 C 2.918779 3.772043 3.270987 2.557046 2.884284 18 C 3.760072 5.089505 4.498541 2.955637 2.411155 19 H 2.424241 2.894146 3.888578 4.403071 4.425103 20 H 3.630779 3.900335 2.903924 2.496275 3.652521 21 O 3.703234 5.408674 5.416033 4.110569 2.766282 22 O 3.366215 5.111772 6.110322 5.601037 4.185878 23 O 4.827455 6.110160 5.125522 3.108014 2.680060 11 12 13 14 15 11 H 0.000000 12 H 2.488641 0.000000 13 H 2.904129 4.214336 0.000000 14 H 1.800624 2.593891 2.261583 0.000000 15 C 2.413649 2.943303 4.578576 3.965960 0.000000 16 C 2.886041 2.555524 4.279793 3.886728 1.488166 17 C 3.393071 3.661553 3.885839 4.274079 2.330314 18 C 3.309666 4.446046 3.966936 4.562060 2.279547 19 H 3.660758 2.503199 5.079099 4.439828 2.247650 20 H 4.415388 4.406829 4.435204 5.076956 3.345606 21 O 2.747819 4.093180 4.396624 4.383697 1.409575 22 O 2.696748 3.095833 5.348945 4.298029 1.220528 23 O 4.152576 5.584983 4.291710 5.324590 3.406579 16 17 18 19 20 16 C 0.000000 17 C 1.410123 0.000000 18 C 2.330016 1.488563 0.000000 19 H 1.092659 2.234886 3.346639 0.000000 20 H 2.234659 1.092621 2.248157 2.695048 0.000000 21 O 2.360338 2.360786 1.409616 3.341872 3.341403 22 O 2.503207 3.539113 3.406667 2.930766 4.532730 23 O 3.538792 2.503502 1.220460 4.534246 2.932106 21 22 23 21 O 0.000000 22 O 2.233919 0.000000 23 O 2.233850 4.437493 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301928 -0.715844 -0.656625 2 6 0 -2.313305 0.680589 -0.667467 3 6 0 -1.381370 1.351132 0.123813 4 6 0 -0.972377 0.770037 1.433035 5 6 0 -0.957217 -0.752253 1.443917 6 6 0 -1.359769 -1.359654 0.144551 7 1 0 -2.907417 -1.282731 -1.378396 8 1 0 -2.926768 1.226359 -1.398685 9 1 0 -1.226788 2.436452 0.009914 10 1 0 0.036180 1.163383 1.734494 11 1 0 0.058583 -1.125005 1.748413 12 1 0 -1.190184 -2.444490 0.047567 13 1 0 -1.702684 1.138095 2.206978 14 1 0 -1.677579 -1.123270 2.225891 15 6 0 1.430765 -1.135842 -0.237211 16 6 0 0.294392 -0.708015 -1.097593 17 6 0 0.288224 0.702090 -1.101485 18 6 0 1.419314 1.143674 -0.240405 19 1 0 -0.062145 -1.354433 -1.903153 20 1 0 -0.070883 1.340586 -1.912155 21 8 0 2.079391 0.007892 0.270784 22 8 0 1.896445 -2.212062 0.101288 23 8 0 1.872828 2.225366 0.096923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205417 0.8810199 0.6754042 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5947835528 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504127956438E-01 A.U. after 11 cycles Convg = 0.7652D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279945 0.000071411 -0.000293290 2 6 -0.000148123 -0.000130348 0.000099628 3 6 0.000194860 0.000092184 0.000321224 4 6 0.000072878 0.000491158 0.000203828 5 6 -0.000135871 -0.000042382 -0.000135793 6 6 0.000179437 0.000135988 0.000367332 7 1 -0.000024312 -0.000008183 0.000024049 8 1 -0.000002966 0.000004340 -0.000007167 9 1 -0.000055345 -0.000057671 -0.000223772 10 1 0.000246318 -0.000379666 -0.000144171 11 1 0.000059275 -0.000030193 -0.000081963 12 1 -0.000004873 0.000027527 -0.000210039 13 1 0.000057215 -0.000064876 0.000047010 14 1 -0.000029285 0.000028517 0.000000202 15 6 0.000025378 -0.000024162 0.000100916 16 6 0.000005795 0.000132296 -0.000113470 17 6 0.000124999 -0.000203608 0.000030280 18 6 -0.000313469 0.000144353 0.000022211 19 1 -0.000023610 -0.000097171 0.000019511 20 1 -0.000011953 0.000058270 0.000012573 21 8 0.000019058 -0.000023200 -0.000151156 22 8 -0.000002543 0.000029611 0.000010316 23 8 0.000047082 -0.000154194 0.000101741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491158 RMS 0.000148703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369405 RMS 0.000089899 Search for a saddle point. Step number 33 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18852 0.00276 0.00944 0.01269 0.01418 Eigenvalues --- 0.01677 0.02493 0.02551 0.03137 0.03456 Eigenvalues --- 0.03864 0.04004 0.04383 0.04625 0.04992 Eigenvalues --- 0.05474 0.05901 0.06363 0.06807 0.07731 Eigenvalues --- 0.08434 0.08790 0.09309 0.09810 0.10223 Eigenvalues --- 0.10683 0.11074 0.11542 0.12588 0.14210 Eigenvalues --- 0.15803 0.16426 0.18655 0.21583 0.22492 Eigenvalues --- 0.23406 0.27177 0.31333 0.31446 0.31927 Eigenvalues --- 0.33144 0.34514 0.34795 0.35464 0.35549 Eigenvalues --- 0.36685 0.36987 0.38022 0.39228 0.40141 Eigenvalues --- 0.41806 0.42043 0.47042 0.49025 0.53150 Eigenvalues --- 0.59300 0.70603 0.72809 0.82992 1.10247 Eigenvalues --- 1.20397 1.24607 1.70370 Eigenvectors required to have negative eigenvalues: D48 D47 R21 D41 R1 1 -0.27951 0.24825 -0.23459 0.22240 0.22033 D5 R4 D13 D9 D43 1 -0.21443 0.20670 -0.20571 0.20413 0.19577 RFO step: Lambda0=7.421492559D-08 Lambda=-7.29830471D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230413 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63904 0.00012 0.00000 0.00046 0.00046 2.63951 R2 2.63482 0.00026 0.00000 0.00004 0.00004 2.63486 R3 2.07778 0.00001 0.00000 -0.00004 -0.00004 2.07774 R4 4.99197 0.00001 0.00000 -0.00588 -0.00588 4.98609 R5 2.63497 0.00021 0.00000 0.00016 0.00016 2.63513 R6 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R7 5.00449 -0.00005 0.00000 0.00019 0.00019 5.00468 R8 2.81500 0.00006 0.00000 0.00020 0.00020 2.81520 R9 2.08281 0.00001 0.00000 0.00010 0.00010 2.08291 R10 2.87693 0.00007 0.00000 -0.00034 -0.00034 2.87659 R11 2.12356 0.00021 0.00000 0.00047 0.00047 2.12402 R12 2.12777 -0.00001 0.00000 0.00010 0.00010 2.12787 R13 2.81521 0.00010 0.00000 -0.00004 -0.00004 2.81517 R14 2.12417 -0.00002 0.00000 -0.00004 -0.00004 2.12413 R15 2.12799 0.00000 0.00000 0.00013 0.00013 2.12811 R16 2.08302 -0.00001 0.00000 -0.00001 -0.00001 2.08301 R17 4.55642 0.00012 0.00000 -0.00334 -0.00334 4.55308 R18 2.81223 0.00005 0.00000 -0.00032 -0.00032 2.81190 R19 2.66371 0.00001 0.00000 -0.00007 -0.00007 2.66364 R20 2.30646 0.00003 0.00000 0.00003 0.00003 2.30649 R21 2.66475 0.00002 0.00000 0.00012 0.00012 2.66487 R22 2.06483 -0.00004 0.00000 -0.00001 -0.00001 2.06482 R23 2.81298 -0.00018 0.00000 -0.00023 -0.00023 2.81275 R24 2.06475 -0.00001 0.00000 -0.00005 -0.00005 2.06471 R25 2.66379 -0.00002 0.00000 0.00027 0.00027 2.66406 R26 2.30633 0.00018 0.00000 0.00013 0.00013 2.30646 A1 2.06200 -0.00011 0.00000 -0.00040 -0.00040 2.06160 A2 2.10130 0.00005 0.00000 -0.00019 -0.00019 2.10110 A3 2.10743 0.00006 0.00000 0.00028 0.00028 2.10772 A4 2.06124 0.00007 0.00000 0.00031 0.00031 2.06155 A5 2.10141 -0.00003 0.00000 -0.00007 -0.00007 2.10134 A6 2.10785 -0.00002 0.00000 -0.00005 -0.00005 2.10780 A7 2.08825 0.00008 0.00000 0.00099 0.00099 2.08924 A8 2.10440 -0.00013 0.00000 -0.00184 -0.00184 2.10256 A9 2.02244 0.00002 0.00000 0.00000 0.00000 2.02243 A10 1.98131 -0.00010 0.00000 -0.00018 -0.00018 1.98113 A11 1.92372 -0.00013 0.00000 -0.00051 -0.00051 1.92322 A12 1.87393 0.00007 0.00000 0.00031 0.00031 1.87424 A13 1.91681 0.00037 0.00000 0.00231 0.00232 1.91913 A14 1.90541 -0.00008 0.00000 0.00007 0.00007 1.90548 A15 1.85804 -0.00014 0.00000 -0.00221 -0.00221 1.85583 A16 1.98097 0.00014 0.00000 0.00043 0.00043 1.98140 A17 1.92040 -0.00005 0.00000 -0.00026 -0.00026 1.92014 A18 1.90503 -0.00004 0.00000 0.00010 0.00010 1.90513 A19 1.92331 0.00000 0.00000 0.00047 0.00047 1.92378 A20 1.87390 -0.00007 0.00000 -0.00091 -0.00091 1.87300 A21 1.85535 0.00000 0.00000 0.00012 0.00012 1.85547 A22 2.08922 -0.00002 0.00000 0.00015 0.00015 2.08937 A23 2.10347 -0.00002 0.00000 -0.00063 -0.00063 2.10284 A24 2.02243 0.00001 0.00000 -0.00021 -0.00021 2.02222 A25 1.86738 -0.00009 0.00000 0.00120 0.00120 1.86858 A26 1.90336 -0.00003 0.00000 -0.00014 -0.00014 1.90322 A27 2.35348 0.00000 0.00000 0.00006 0.00006 2.35354 A28 2.02634 0.00003 0.00000 0.00008 0.00008 2.02642 A29 1.86755 -0.00003 0.00000 0.00016 0.00016 1.86771 A30 2.10056 0.00009 0.00000 0.00114 0.00114 2.10170 A31 2.19954 -0.00008 0.00000 -0.00027 -0.00027 2.19928 A32 1.86683 0.00002 0.00000 -0.00001 -0.00001 1.86682 A33 2.19919 -0.00003 0.00000 -0.00072 -0.00072 2.19847 A34 2.10084 0.00000 0.00000 -0.00013 -0.00013 2.10071 A35 1.61115 0.00003 0.00000 -0.00030 -0.00030 1.61085 A36 1.54897 -0.00011 0.00000 -0.00290 -0.00290 1.54607 A37 1.55033 0.00006 0.00000 0.00273 0.00273 1.55306 A38 1.90347 0.00005 0.00000 -0.00017 -0.00017 1.90329 A39 2.35345 -0.00007 0.00000 0.00017 0.00017 2.35362 A40 2.02627 0.00002 0.00000 0.00000 0.00000 2.02627 A41 1.88348 -0.00001 0.00000 0.00013 0.00012 1.88360 D1 0.00006 -0.00007 0.00000 0.00095 0.00095 0.00102 D2 2.97249 0.00003 0.00000 0.00224 0.00224 2.97473 D3 -2.97385 -0.00008 0.00000 0.00297 0.00297 -2.97088 D4 -0.00143 0.00002 0.00000 0.00426 0.00426 0.00283 D5 0.59926 -0.00003 0.00000 -0.00085 -0.00085 0.59841 D6 -2.94614 -0.00010 0.00000 -0.00286 -0.00286 -2.94900 D7 -2.71062 -0.00002 0.00000 -0.00292 -0.00292 -2.71354 D8 0.02716 -0.00010 0.00000 -0.00493 -0.00493 0.02223 D9 -0.60142 0.00007 0.00000 0.00154 0.00154 -0.59987 D10 2.94410 0.00017 0.00000 0.00394 0.00394 2.94804 D11 2.71000 -0.00003 0.00000 0.00025 0.00025 2.71025 D12 -0.02767 0.00007 0.00000 0.00265 0.00264 -0.02503 D13 0.57770 -0.00007 0.00000 -0.00435 -0.00435 0.57336 D14 2.73626 0.00025 0.00000 -0.00183 -0.00183 2.73444 D15 -1.52991 0.00005 0.00000 -0.00454 -0.00454 -1.53445 D16 -2.94947 -0.00020 0.00000 -0.00706 -0.00706 -2.95653 D17 -0.79091 0.00011 0.00000 -0.00454 -0.00454 -0.79545 D18 1.22610 -0.00008 0.00000 -0.00725 -0.00725 1.21884 D19 -0.00407 0.00002 0.00000 0.00430 0.00430 0.00024 D20 2.16022 0.00009 0.00000 0.00504 0.00504 2.16526 D21 -2.09333 0.00004 0.00000 0.00510 0.00510 -2.08823 D22 -2.16639 -0.00002 0.00000 0.00332 0.00332 -2.16307 D23 -0.00211 0.00005 0.00000 0.00406 0.00406 0.00196 D24 2.02753 0.00000 0.00000 0.00412 0.00412 2.03165 D25 2.08573 -0.00001 0.00000 0.00463 0.00463 2.09036 D26 -2.03317 0.00006 0.00000 0.00537 0.00537 -2.02780 D27 -0.00354 0.00001 0.00000 0.00543 0.00543 0.00189 D28 -0.74412 0.00015 0.00000 -0.00005 -0.00005 -0.74417 D29 1.45141 0.00019 0.00000 0.00102 0.00102 1.45243 D30 -2.77111 0.00021 0.00000 0.00107 0.00107 -2.77004 D31 -0.57111 0.00000 0.00000 -0.00218 -0.00218 -0.57329 D32 2.95618 0.00008 0.00000 -0.00016 -0.00016 2.95602 D33 -2.73381 -0.00004 0.00000 -0.00252 -0.00252 -2.73633 D34 0.79348 0.00004 0.00000 -0.00051 -0.00051 0.79297 D35 1.53579 0.00000 0.00000 -0.00241 -0.00241 1.53338 D36 -1.22010 0.00008 0.00000 -0.00039 -0.00039 -1.22049 D37 0.07632 0.00015 0.00000 -0.00019 -0.00019 0.07612 D38 -1.82658 0.00011 0.00000 0.00008 0.00007 -1.82650 D39 2.42962 0.00008 0.00000 0.00008 0.00008 2.42970 D40 0.00965 0.00003 0.00000 0.00051 0.00051 0.01017 D41 2.68170 -0.00003 0.00000 0.00234 0.00234 2.68403 D42 -3.12908 0.00003 0.00000 0.00115 0.00115 -3.12793 D43 -0.45704 -0.00004 0.00000 0.00297 0.00297 -0.45407 D44 -0.01318 -0.00004 0.00000 -0.00207 -0.00207 -0.01525 D45 3.12615 -0.00004 0.00000 -0.00257 -0.00257 3.12358 D46 -0.00236 -0.00001 0.00000 0.00117 0.00117 -0.00120 D47 2.63389 -0.00002 0.00000 -0.00057 -0.00057 2.63332 D48 -2.64012 0.00000 0.00000 -0.00129 -0.00129 -2.64141 D49 -0.00387 -0.00001 0.00000 -0.00302 -0.00302 -0.00689 D50 -1.56729 0.00009 0.00000 0.00069 0.00069 -1.56660 D51 -0.00566 -0.00002 0.00000 -0.00248 -0.00248 -0.00814 D52 3.13383 -0.00003 0.00000 -0.00287 -0.00287 3.13096 D53 2.04545 0.00011 0.00000 0.00252 0.00252 2.04797 D54 -2.67610 0.00000 0.00000 -0.00066 -0.00066 -2.67676 D55 0.46339 -0.00001 0.00000 -0.00104 -0.00104 0.46235 D56 1.61766 0.00003 0.00000 0.00149 0.00149 1.61915 D57 0.01171 0.00004 0.00000 0.00280 0.00280 0.01451 D58 -3.12823 0.00005 0.00000 0.00310 0.00310 -3.12512 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.009492 0.001800 NO RMS Displacement 0.002304 0.001200 NO Predicted change in Energy=-3.611715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178034 0.695719 -1.370107 2 6 0 -1.174593 -0.700772 -1.342610 3 6 0 -0.007002 -1.347258 -0.938537 4 6 0 1.318395 -0.756412 -1.275505 5 6 0 1.314645 0.765495 -1.306319 6 6 0 -0.013434 1.363327 -0.993145 7 1 0 -2.116794 1.246576 -1.525586 8 1 0 -2.110067 -1.262213 -1.478817 9 1 0 -0.011691 -2.428971 -0.726921 10 1 0 2.100854 -1.123666 -0.557018 11 1 0 2.096351 1.166435 -0.605140 12 1 0 -0.022824 2.452679 -0.825087 13 1 0 1.612361 -1.146175 -2.290195 14 1 0 1.604926 1.114960 -2.336766 15 6 0 1.102939 1.212052 1.597868 16 6 0 -0.215034 0.755662 1.079426 17 6 0 -0.204130 -0.654180 1.108644 18 6 0 1.121955 -1.067142 1.643822 19 1 0 -1.097344 1.393327 1.173247 20 1 0 -1.076221 -1.300102 1.235171 21 8 0 1.887218 0.085018 1.916451 22 8 0 1.619476 2.299690 1.797759 23 8 0 1.657380 -2.136947 1.885743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.394018 1.394448 0.000000 4 C 2.889601 2.494512 1.489739 0.000000 5 C 2.494471 2.889215 2.519075 1.522224 0.000000 6 C 1.394307 2.393934 2.711142 2.519284 1.489724 7 H 1.099494 2.171034 3.394676 3.984348 3.471930 8 H 2.171176 1.099491 2.173021 3.471531 3.983718 9 H 3.396724 2.172115 1.102228 2.206247 3.507062 10 H 3.836976 3.394782 2.153742 1.123984 2.179106 11 H 3.395342 3.837890 3.294526 2.179896 1.124042 12 H 2.172203 3.396860 3.801663 3.507138 2.206128 13 H 3.467772 2.977149 2.118903 1.126023 2.170514 14 H 2.975744 3.465682 3.258200 2.170348 1.126148 15 C 3.778666 4.182399 3.770330 3.489635 2.945936 16 C 2.632713 2.984663 2.921938 3.191156 2.834042 17 C 2.985787 2.636781 2.170291 2.830671 3.186565 18 C 4.181077 3.785121 2.832241 2.942383 3.478364 19 H 2.638525 3.274257 3.627572 4.056299 3.515695 20 H 3.283465 2.648363 2.422903 3.511877 4.054886 21 O 4.535437 4.540223 3.713547 3.349649 3.343222 22 O 4.520416 5.164447 4.840762 4.344579 3.475914 23 O 5.163732 4.528237 3.371993 3.466162 4.327920 6 7 8 9 10 6 C 0.000000 7 H 2.172843 0.000000 8 H 3.394880 2.509234 0.000000 9 H 3.801632 4.310333 2.515920 0.000000 10 H 3.293259 4.934038 4.312860 2.489083 0.000000 11 H 2.154184 4.313263 4.935139 4.169607 2.290612 12 H 1.102279 2.515968 4.310960 4.882650 4.167987 13 H 3.259318 4.496275 3.811597 2.593634 1.800843 14 H 2.118040 3.811369 4.493128 4.214795 2.902567 15 C 2.825336 4.485961 5.090324 4.461401 3.330908 16 C 2.169205 3.262480 3.769295 3.666896 3.401934 17 C 2.919626 3.769658 3.270666 2.560510 2.882325 18 C 3.761634 5.088019 4.498322 2.959757 2.409385 19 H 2.422605 2.888687 3.887280 4.404457 4.422391 20 H 3.631633 3.897452 2.904480 2.501474 3.651969 21 O 3.703012 5.406380 5.414902 4.112592 2.761269 22 O 3.366351 5.110126 6.110041 5.603120 4.182831 23 O 4.830273 6.109811 5.126313 3.114016 2.681509 11 12 13 14 15 11 H 0.000000 12 H 2.488715 0.000000 13 H 2.902038 4.215700 0.000000 14 H 1.800744 2.593113 2.261627 0.000000 15 C 2.417063 2.945711 4.575783 3.967715 0.000000 16 C 2.889463 2.558121 4.279101 3.887379 1.487995 17 C 3.397633 3.663982 3.885075 4.274738 2.330364 18 C 3.316043 4.449177 3.965254 4.565075 2.279737 19 H 3.662489 2.504029 5.078091 4.438461 2.248202 20 H 4.419928 4.408818 4.436257 5.077382 3.345327 21 O 2.751657 4.095132 4.391726 4.385239 1.409537 22 O 2.699185 3.098366 5.346533 4.300941 1.220542 23 O 4.160472 5.588949 4.292099 5.329844 3.406769 16 17 18 19 20 16 C 0.000000 17 C 1.410187 0.000000 18 C 2.329956 1.488441 0.000000 19 H 1.092653 2.234791 3.346735 0.000000 20 H 2.234293 1.092596 2.247943 2.694223 0.000000 21 O 2.360050 2.360657 1.409760 3.342400 3.341358 22 O 2.503088 3.539177 3.406873 2.931317 4.532306 23 O 3.538823 2.503538 1.220528 4.534203 2.931916 21 22 23 21 O 0.000000 22 O 2.233954 0.000000 23 O 2.234031 4.437672 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302645 -0.711603 -0.658643 2 6 0 -2.311486 0.685110 -0.666995 3 6 0 -1.378949 1.352969 0.125991 4 6 0 -0.969295 0.769263 1.433964 5 6 0 -0.960386 -0.752905 1.443504 6 6 0 -1.362721 -1.358071 0.143051 7 1 0 -2.906598 -1.275904 -1.383690 8 1 0 -2.924451 1.233232 -1.396870 9 1 0 -1.226621 2.438965 0.015019 10 1 0 0.040625 1.160719 1.734237 11 1 0 0.053117 -1.129801 1.750473 12 1 0 -1.197007 -2.443496 0.046038 13 1 0 -1.696067 1.139753 2.210152 14 1 0 -1.684469 -1.121807 2.223135 15 6 0 1.428207 -1.137670 -0.237305 16 6 0 0.293176 -0.707136 -1.097811 17 6 0 0.289331 0.703043 -1.100631 18 6 0 1.421613 1.142055 -0.240013 19 1 0 -0.066055 -1.352117 -1.903320 20 1 0 -0.068020 1.342093 -1.911607 21 8 0 2.078038 0.004551 0.272446 22 8 0 1.892454 -2.214973 0.099764 23 8 0 1.878818 2.222676 0.096011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202907 0.8809917 0.6753970 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5802788480 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504162322264E-01 A.U. after 13 cycles Convg = 0.4894D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142054 -0.000203745 -0.000080179 2 6 0.000007794 0.000057970 -0.000003092 3 6 0.000004368 0.000121838 0.000080394 4 6 -0.000000058 0.000177328 0.000149637 5 6 -0.000027241 -0.000036637 -0.000107304 6 6 0.000052127 0.000092578 0.000157986 7 1 0.000010798 0.000010870 -0.000082665 8 1 0.000000162 0.000008669 0.000042238 9 1 0.000026866 -0.000002522 -0.000023425 10 1 0.000146261 -0.000112792 -0.000131444 11 1 0.000013356 -0.000005127 -0.000032241 12 1 0.000014311 0.000017433 -0.000067848 13 1 -0.000033460 -0.000020423 -0.000011067 14 1 0.000020720 0.000003009 0.000011006 15 6 0.000038250 -0.000008546 0.000109029 16 6 -0.000076963 0.000075066 -0.000209559 17 6 0.000029651 -0.000092038 0.000146947 18 6 -0.000108142 0.000090627 0.000024360 19 1 0.000014904 -0.000072134 0.000135262 20 1 -0.000015412 -0.000005064 -0.000076905 21 8 0.000027036 -0.000126913 -0.000048163 22 8 0.000013106 0.000007717 -0.000024652 23 8 -0.000016380 0.000022835 0.000041686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209559 RMS 0.000079809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212965 RMS 0.000055582 Search for a saddle point. Step number 34 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18812 0.00276 0.00924 0.01337 0.01542 Eigenvalues --- 0.01717 0.02479 0.02558 0.03124 0.03446 Eigenvalues --- 0.03861 0.03991 0.04316 0.04513 0.04954 Eigenvalues --- 0.05450 0.05912 0.06292 0.06809 0.07556 Eigenvalues --- 0.08344 0.08781 0.09315 0.09762 0.10181 Eigenvalues --- 0.10650 0.11065 0.11516 0.12546 0.14104 Eigenvalues --- 0.15798 0.16415 0.18666 0.21486 0.22325 Eigenvalues --- 0.23188 0.27092 0.31308 0.31414 0.31926 Eigenvalues --- 0.33143 0.34464 0.34793 0.35446 0.35529 Eigenvalues --- 0.36663 0.36980 0.37928 0.39213 0.40132 Eigenvalues --- 0.41793 0.41978 0.47053 0.48988 0.53138 Eigenvalues --- 0.59066 0.70556 0.72819 0.82834 1.09580 Eigenvalues --- 1.20375 1.24533 1.69839 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R1 D41 1 -0.27858 0.24737 -0.23484 0.22084 0.21897 D5 R4 D9 D13 D31 1 -0.21310 0.20643 0.20461 -0.20427 0.19449 RFO step: Lambda0=4.091601002D-08 Lambda=-1.44202676D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077764 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63951 -0.00010 0.00000 -0.00021 -0.00021 2.63930 R2 2.63486 0.00013 0.00000 0.00007 0.00007 2.63493 R3 2.07774 0.00001 0.00000 0.00003 0.00003 2.07777 R4 4.98609 0.00007 0.00000 0.00206 0.00206 4.98815 R5 2.63513 0.00001 0.00000 -0.00003 -0.00003 2.63510 R6 2.07774 -0.00001 0.00000 -0.00001 -0.00001 2.07773 R7 5.00468 -0.00003 0.00000 0.00011 0.00011 5.00479 R8 2.81520 -0.00003 0.00000 0.00003 0.00003 2.81523 R9 2.08291 0.00000 0.00000 0.00001 0.00001 2.08292 R10 2.87659 0.00000 0.00000 -0.00007 -0.00007 2.87651 R11 2.12402 0.00007 0.00000 -0.00024 -0.00024 2.12378 R12 2.12787 0.00001 0.00000 0.00009 0.00009 2.12797 R13 2.81517 0.00005 0.00000 0.00003 0.00003 2.81520 R14 2.12413 -0.00001 0.00000 -0.00002 -0.00002 2.12411 R15 2.12811 0.00000 0.00000 0.00000 0.00000 2.12812 R16 2.08301 0.00001 0.00000 -0.00001 -0.00001 2.08299 R17 4.55308 0.00009 0.00000 0.00013 0.00013 4.55321 R18 2.81190 0.00010 0.00000 0.00010 0.00010 2.81200 R19 2.66364 0.00002 0.00000 0.00013 0.00013 2.66377 R20 2.30649 0.00001 0.00000 -0.00002 -0.00002 2.30647 R21 2.66487 -0.00002 0.00000 -0.00004 -0.00004 2.66483 R22 2.06482 -0.00006 0.00000 -0.00006 -0.00006 2.06475 R23 2.81275 -0.00008 0.00000 -0.00008 -0.00008 2.81266 R24 2.06471 0.00001 0.00000 0.00006 0.00006 2.06477 R25 2.66406 -0.00011 0.00000 -0.00027 -0.00027 2.66379 R26 2.30646 -0.00002 0.00000 -0.00006 -0.00006 2.30640 A1 2.06160 -0.00003 0.00000 0.00013 0.00013 2.06173 A2 2.10110 0.00002 0.00000 0.00017 0.00017 2.10127 A3 2.10772 0.00001 0.00000 -0.00018 -0.00018 2.10754 A4 2.06155 0.00005 0.00000 -0.00010 -0.00010 2.06144 A5 2.10134 -0.00002 0.00000 0.00007 0.00007 2.10141 A6 2.10780 -0.00002 0.00000 -0.00002 -0.00002 2.10778 A7 2.08924 0.00003 0.00000 -0.00011 -0.00011 2.08913 A8 2.10256 -0.00001 0.00000 0.00033 0.00033 2.10289 A9 2.02243 -0.00003 0.00000 -0.00037 -0.00037 2.02206 A10 1.98113 -0.00004 0.00000 0.00006 0.00006 1.98119 A11 1.92322 -0.00007 0.00000 0.00024 0.00024 1.92345 A12 1.87424 0.00004 0.00000 -0.00031 -0.00031 1.87393 A13 1.91913 0.00018 0.00000 0.00018 0.00018 1.91931 A14 1.90548 -0.00007 0.00000 -0.00016 -0.00016 1.90532 A15 1.85583 -0.00005 0.00000 -0.00003 -0.00003 1.85580 A16 1.98140 0.00004 0.00000 -0.00009 -0.00009 1.98131 A17 1.92014 0.00000 0.00000 0.00008 0.00008 1.92022 A18 1.90513 -0.00003 0.00000 0.00000 0.00000 1.90513 A19 1.92378 0.00000 0.00000 0.00016 0.00016 1.92394 A20 1.87300 -0.00001 0.00000 0.00006 0.00006 1.87306 A21 1.85547 -0.00001 0.00000 -0.00022 -0.00022 1.85524 A22 2.08937 -0.00004 0.00000 -0.00012 -0.00012 2.08925 A23 2.10284 0.00003 0.00000 0.00010 0.00010 2.10294 A24 2.02222 0.00000 0.00000 -0.00010 -0.00010 2.02212 A25 1.86858 -0.00003 0.00000 -0.00059 -0.00059 1.86799 A26 1.90322 0.00000 0.00000 -0.00002 -0.00002 1.90321 A27 2.35354 0.00000 0.00000 0.00006 0.00006 2.35360 A28 2.02642 0.00000 0.00000 -0.00004 -0.00004 2.02638 A29 1.86771 -0.00004 0.00000 -0.00005 -0.00005 1.86766 A30 2.10170 0.00005 0.00000 0.00018 0.00018 2.10188 A31 2.19928 -0.00004 0.00000 -0.00001 -0.00001 2.19927 A32 1.86682 -0.00001 0.00000 -0.00003 -0.00003 1.86679 A33 2.19847 0.00001 0.00000 0.00021 0.00021 2.19868 A34 2.10071 0.00002 0.00000 0.00027 0.00027 2.10098 A35 1.61085 0.00002 0.00000 0.00061 0.00061 1.61146 A36 1.54607 -0.00005 0.00000 -0.00189 -0.00189 1.54418 A37 1.55306 0.00003 0.00000 0.00059 0.00059 1.55364 A38 1.90329 0.00010 0.00000 0.00016 0.00016 1.90345 A39 2.35362 -0.00007 0.00000 -0.00003 -0.00003 2.35359 A40 2.02627 -0.00003 0.00000 -0.00012 -0.00012 2.02615 A41 1.88360 -0.00005 0.00000 -0.00009 -0.00009 1.88351 D1 0.00102 -0.00005 0.00000 -0.00023 -0.00023 0.00079 D2 2.97473 -0.00001 0.00000 -0.00059 -0.00059 2.97414 D3 -2.97088 -0.00008 0.00000 -0.00096 -0.00096 -2.97184 D4 0.00283 -0.00004 0.00000 -0.00132 -0.00132 0.00151 D5 0.59841 0.00000 0.00000 0.00031 0.00031 0.59872 D6 -2.94900 -0.00004 0.00000 -0.00006 -0.00006 -2.94906 D7 -2.71354 0.00003 0.00000 0.00108 0.00108 -2.71247 D8 0.02223 -0.00001 0.00000 0.00071 0.00071 0.02294 D9 -0.59987 0.00002 0.00000 -0.00014 -0.00014 -0.60001 D10 2.94804 0.00007 0.00000 0.00038 0.00038 2.94842 D11 2.71025 -0.00001 0.00000 0.00022 0.00022 2.71047 D12 -0.02503 0.00003 0.00000 0.00074 0.00074 -0.02429 D13 0.57336 -0.00001 0.00000 0.00046 0.00046 0.57382 D14 2.73444 0.00014 0.00000 0.00093 0.00093 2.73537 D15 -1.53445 0.00006 0.00000 0.00084 0.00084 -1.53361 D16 -2.95653 -0.00005 0.00000 0.00012 0.00012 -2.95641 D17 -0.79545 0.00010 0.00000 0.00059 0.00059 -0.79486 D18 1.21884 0.00002 0.00000 0.00050 0.00050 1.21935 D19 0.00024 0.00000 0.00000 -0.00035 -0.00035 -0.00011 D20 2.16526 0.00003 0.00000 -0.00015 -0.00015 2.16511 D21 -2.08823 0.00000 0.00000 -0.00037 -0.00037 -2.08860 D22 -2.16307 -0.00001 0.00000 -0.00085 -0.00085 -2.16392 D23 0.00196 0.00001 0.00000 -0.00064 -0.00064 0.00131 D24 2.03165 -0.00001 0.00000 -0.00087 -0.00087 2.03078 D25 2.09036 -0.00001 0.00000 -0.00082 -0.00082 2.08954 D26 -2.02780 0.00002 0.00000 -0.00062 -0.00062 -2.02842 D27 0.00189 -0.00001 0.00000 -0.00084 -0.00084 0.00105 D28 -0.74417 0.00018 0.00000 0.00050 0.00050 -0.74367 D29 1.45243 0.00021 0.00000 0.00088 0.00088 1.45331 D30 -2.77004 0.00020 0.00000 0.00076 0.00076 -2.76927 D31 -0.57329 0.00002 0.00000 0.00006 0.00006 -0.57323 D32 2.95602 0.00004 0.00000 0.00036 0.00036 2.95638 D33 -2.73633 -0.00001 0.00000 -0.00010 -0.00010 -2.73643 D34 0.79297 0.00002 0.00000 0.00020 0.00020 0.79318 D35 1.53338 0.00000 0.00000 0.00005 0.00005 1.53343 D36 -1.22049 0.00003 0.00000 0.00035 0.00035 -1.22014 D37 0.07612 0.00013 0.00000 -0.00055 -0.00056 0.07557 D38 -1.82650 0.00003 0.00000 -0.00064 -0.00064 -1.82715 D39 2.42970 0.00006 0.00000 -0.00056 -0.00056 2.42914 D40 0.01017 0.00003 0.00000 0.00087 0.00087 0.01103 D41 2.68403 -0.00004 0.00000 0.00108 0.00108 2.68512 D42 -3.12793 0.00001 0.00000 0.00082 0.00082 -3.12712 D43 -0.45407 -0.00006 0.00000 0.00103 0.00103 -0.45303 D44 -0.01525 -0.00002 0.00000 -0.00140 -0.00140 -0.01665 D45 3.12358 -0.00001 0.00000 -0.00136 -0.00136 3.12222 D46 -0.00120 -0.00002 0.00000 -0.00001 -0.00001 -0.00121 D47 2.63332 0.00001 0.00000 0.00096 0.00096 2.63428 D48 -2.64141 0.00002 0.00000 -0.00030 -0.00030 -2.64172 D49 -0.00689 0.00004 0.00000 0.00066 0.00066 -0.00623 D50 -1.56660 0.00004 0.00000 0.00093 0.00093 -1.56567 D51 -0.00814 0.00000 0.00000 -0.00085 -0.00085 -0.00899 D52 3.13096 -0.00001 0.00000 -0.00050 -0.00050 3.13046 D53 2.04797 0.00002 0.00000 0.00004 0.00004 2.04801 D54 -2.67676 -0.00002 0.00000 -0.00174 -0.00174 -2.67850 D55 0.46235 -0.00003 0.00000 -0.00139 -0.00139 0.46096 D56 1.61915 0.00001 0.00000 0.00138 0.00138 1.62053 D57 0.01451 0.00001 0.00000 0.00139 0.00139 0.01590 D58 -3.12512 0.00002 0.00000 0.00112 0.00112 -3.12401 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.003587 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-7.005885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178095 0.695497 -1.370622 2 6 0 -1.174486 -0.700870 -1.342462 3 6 0 -0.006861 -1.346882 -0.937777 4 6 0 1.318429 -0.755873 -1.274955 5 6 0 1.314501 0.765988 -1.306115 6 6 0 -0.013810 1.363607 -0.993446 7 1 0 -2.116669 1.246310 -1.527484 8 1 0 -2.109868 -1.262549 -1.478285 9 1 0 -0.010927 -2.428547 -0.725876 10 1 0 2.101182 -1.123033 -0.556943 11 1 0 2.096064 1.167263 -0.604986 12 1 0 -0.023433 2.453042 -0.825985 13 1 0 1.611929 -1.145686 -2.289814 14 1 0 1.605059 1.115257 -2.336552 15 6 0 1.103453 1.211426 1.597517 16 6 0 -0.215024 0.755496 1.079806 17 6 0 -0.204604 -0.654324 1.109196 18 6 0 1.121596 -1.067637 1.643695 19 1 0 -1.097068 1.393452 1.173756 20 1 0 -1.076853 -1.300144 1.235420 21 8 0 1.887892 0.084033 1.914737 22 8 0 1.620333 2.298838 1.797697 23 8 0 1.656592 -2.137565 1.885854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396656 0.000000 3 C 2.393838 1.394435 0.000000 4 C 2.889335 2.494435 1.489756 0.000000 5 C 2.494426 2.889299 2.519105 1.522185 0.000000 6 C 1.394343 2.393961 2.711070 2.519187 1.489738 7 H 1.099510 2.171049 3.394657 3.984019 3.471691 8 H 2.171115 1.099487 2.172994 3.471496 3.983831 9 H 3.396708 2.172306 1.102232 2.206017 3.506920 10 H 3.837028 3.394887 2.153831 1.123855 2.179111 11 H 3.395420 3.838005 3.294536 2.179914 1.124030 12 H 2.172288 3.396886 3.801605 3.507037 2.206070 13 H 3.466857 2.976481 2.118718 1.126071 2.170397 14 H 2.975763 3.465891 3.258372 2.170316 1.126150 15 C 3.779086 4.182028 3.769012 3.488205 2.945171 16 C 2.633572 2.984787 2.921296 3.190708 2.834109 17 C 2.986502 2.636942 2.169985 2.830921 3.187270 18 C 4.181307 3.784659 2.831147 2.941846 3.478616 19 H 2.639614 3.274680 3.627197 4.055910 3.515556 20 H 3.283944 2.648422 2.422778 3.512205 4.055474 21 O 4.535168 4.539117 3.711394 3.347218 3.341815 22 O 4.521077 5.164287 4.839613 4.343224 3.475171 23 O 5.163945 4.527816 3.371223 3.466142 4.328546 6 7 8 9 10 6 C 0.000000 7 H 2.172780 0.000000 8 H 3.394883 2.509351 0.000000 9 H 3.801583 4.310603 2.516192 0.000000 10 H 3.293494 4.934167 4.312920 2.488757 0.000000 11 H 2.154302 4.313278 4.935230 4.169397 2.290805 12 H 1.102272 2.515937 4.310954 4.882631 4.168295 13 H 3.258857 4.495023 3.811038 2.593318 1.800757 14 H 2.118100 3.810909 4.493470 4.214764 2.902255 15 C 2.825690 4.487319 5.089847 4.459753 3.329693 16 C 2.169945 3.264217 3.769187 3.666098 3.401856 17 C 2.920540 3.771006 3.270325 2.559856 2.883115 18 C 3.762261 5.088918 4.497456 2.957964 2.409453 19 H 2.423036 2.891009 3.887599 4.404086 4.422309 20 H 3.632283 3.898626 2.903916 2.501234 3.652922 21 O 3.702879 5.407059 5.413684 4.109916 2.758931 22 O 3.366832 5.111734 6.109823 5.601571 4.181476 23 O 4.831027 6.110564 5.125359 3.112302 2.682199 11 12 13 14 15 11 H 0.000000 12 H 2.488842 0.000000 13 H 2.902200 4.215216 0.000000 14 H 1.800586 2.592966 2.261436 0.000000 15 C 2.416246 2.947006 4.574480 3.967084 0.000000 16 C 2.889499 2.559377 4.278620 3.887626 1.488045 17 C 3.398481 3.665170 3.885164 4.275450 2.330342 18 C 3.316766 4.450348 3.964722 4.565209 2.279603 19 H 3.662127 2.504872 5.077618 4.438597 2.248333 20 H 4.420701 4.409704 4.436292 5.077972 3.345569 21 O 2.750587 4.095965 4.389376 4.383706 1.409606 22 O 2.698086 3.099911 5.345331 4.300362 1.220534 23 O 4.161648 5.590191 4.292089 5.330311 3.406588 16 17 18 19 20 16 C 0.000000 17 C 1.410165 0.000000 18 C 2.329879 1.488397 0.000000 19 H 1.092619 2.234737 3.346681 0.000000 20 H 2.234417 1.092627 2.248094 2.694378 0.000000 21 O 2.360133 2.360638 1.409616 3.342697 3.341726 22 O 2.503159 3.539152 3.406701 2.931432 4.532509 23 O 3.538709 2.503448 1.220495 4.534072 2.931904 21 22 23 21 O 0.000000 22 O 2.233976 0.000000 23 O 2.233793 4.437427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303756 -0.709375 -0.658502 2 6 0 -2.310858 0.687242 -0.666165 3 6 0 -1.377104 1.353415 0.126783 4 6 0 -0.967893 0.768393 1.434326 5 6 0 -0.960552 -0.753750 1.442925 6 6 0 -1.364152 -1.357580 0.142227 7 1 0 -2.909370 -1.272733 -1.382921 8 1 0 -2.923162 1.236548 -1.395698 9 1 0 -1.223388 2.439326 0.016858 10 1 0 0.042134 1.158774 1.735156 11 1 0 0.052606 -1.131963 1.749370 12 1 0 -1.199928 -2.443170 0.044603 13 1 0 -1.694620 1.138996 2.210571 14 1 0 -1.684629 -1.122385 2.222691 15 6 0 1.427269 -1.138188 -0.237716 16 6 0 0.292790 -0.706678 -1.098550 17 6 0 0.289937 0.703483 -1.100978 18 6 0 1.422187 1.141408 -0.239842 19 1 0 -0.066834 -1.351155 -1.904239 20 1 0 -0.067406 1.343214 -1.911461 21 8 0 2.076988 0.003536 0.273480 22 8 0 1.891162 -2.215829 0.098729 23 8 0 1.880272 2.221584 0.096292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203375 0.8811064 0.6754963 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5924711437 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504172157555E-01 A.U. after 12 cycles Convg = 0.8635D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100289 0.000012493 -0.000074099 2 6 0.000011701 -0.000066004 0.000049831 3 6 0.000051019 0.000051448 0.000051758 4 6 -0.000038110 0.000175912 0.000039230 5 6 -0.000033037 -0.000017950 -0.000087886 6 6 0.000039012 0.000031120 0.000096015 7 1 0.000002032 -0.000005031 -0.000044487 8 1 -0.000002267 0.000005492 0.000020863 9 1 -0.000008862 -0.000008052 -0.000028821 10 1 0.000183522 -0.000125254 -0.000072551 11 1 0.000012840 -0.000004780 -0.000019998 12 1 -0.000002769 0.000002393 -0.000034736 13 1 -0.000022571 -0.000020418 0.000001088 14 1 0.000007495 0.000004084 0.000003039 15 6 0.000013741 -0.000014086 0.000078129 16 6 -0.000047557 0.000076124 -0.000163705 17 6 -0.000005763 -0.000022779 0.000100399 18 6 -0.000113220 0.000041189 -0.000025834 19 1 0.000014958 -0.000055096 0.000117789 20 1 0.000004765 0.000018990 -0.000057984 21 8 0.000005871 0.000007408 0.000018801 22 8 0.000014184 0.000011955 -0.000029249 23 8 0.000013305 -0.000099158 0.000062409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183522 RMS 0.000060179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139247 RMS 0.000037324 Search for a saddle point. Step number 35 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18755 0.00249 0.00991 0.01315 0.01540 Eigenvalues --- 0.01645 0.02472 0.02586 0.03122 0.03374 Eigenvalues --- 0.03874 0.03920 0.04105 0.04411 0.04933 Eigenvalues --- 0.05378 0.05915 0.06196 0.06806 0.07343 Eigenvalues --- 0.08263 0.08779 0.09346 0.09683 0.10144 Eigenvalues --- 0.10615 0.11047 0.11504 0.12523 0.14008 Eigenvalues --- 0.15793 0.16411 0.18678 0.21190 0.22120 Eigenvalues --- 0.23071 0.26957 0.31268 0.31408 0.31924 Eigenvalues --- 0.33138 0.34406 0.34801 0.35439 0.35528 Eigenvalues --- 0.36614 0.36973 0.37849 0.39192 0.40121 Eigenvalues --- 0.41756 0.41898 0.47051 0.48892 0.53123 Eigenvalues --- 0.58851 0.70404 0.72821 0.82709 1.08793 Eigenvalues --- 1.20350 1.24427 1.68957 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R1 D41 1 -0.27797 0.24372 -0.23517 0.22167 0.21489 D5 D13 D9 R4 D31 1 -0.21401 -0.20570 0.20517 0.19711 0.19444 RFO step: Lambda0=6.734196173D-09 Lambda=-1.28719134D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101772 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63930 0.00003 0.00000 0.00019 0.00019 2.63949 R2 2.63493 0.00007 0.00000 0.00006 0.00006 2.63498 R3 2.07777 0.00000 0.00000 -0.00004 -0.00004 2.07774 R4 4.98815 0.00006 0.00000 0.00248 0.00248 4.99063 R5 2.63510 0.00002 0.00000 0.00002 0.00002 2.63512 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R7 5.00479 -0.00006 0.00000 -0.00111 -0.00111 5.00369 R8 2.81523 -0.00002 0.00000 -0.00004 -0.00004 2.81520 R9 2.08292 0.00000 0.00000 0.00002 0.00002 2.08294 R10 2.87651 0.00001 0.00000 -0.00005 -0.00005 2.87647 R11 2.12378 0.00014 0.00000 0.00012 0.00012 2.12390 R12 2.12797 0.00000 0.00000 0.00010 0.00010 2.12807 R13 2.81520 0.00004 0.00000 0.00003 0.00003 2.81523 R14 2.12411 -0.00001 0.00000 0.00002 0.00002 2.12413 R15 2.12812 0.00000 0.00000 0.00000 0.00000 2.12811 R16 2.08299 0.00000 0.00000 -0.00001 -0.00001 2.08298 R17 4.55321 0.00013 0.00000 0.00297 0.00297 4.55617 R18 2.81200 0.00005 0.00000 0.00000 0.00000 2.81200 R19 2.66377 0.00001 0.00000 0.00006 0.00006 2.66383 R20 2.30647 0.00001 0.00000 0.00000 0.00000 2.30648 R21 2.66483 0.00000 0.00000 -0.00004 -0.00004 2.66479 R22 2.06475 -0.00005 0.00000 -0.00012 -0.00012 2.06463 R23 2.81266 -0.00003 0.00000 -0.00014 -0.00014 2.81252 R24 2.06477 -0.00001 0.00000 -0.00004 -0.00004 2.06473 R25 2.66379 0.00001 0.00000 0.00004 0.00004 2.66383 R26 2.30640 0.00011 0.00000 0.00005 0.00005 2.30645 A1 2.06173 -0.00004 0.00000 -0.00019 -0.00019 2.06154 A2 2.10127 0.00002 0.00000 -0.00003 -0.00003 2.10124 A3 2.10754 0.00003 0.00000 0.00019 0.00019 2.10773 A4 2.06144 0.00003 0.00000 0.00002 0.00002 2.06147 A5 2.10141 -0.00002 0.00000 -0.00003 -0.00003 2.10138 A6 2.10778 -0.00001 0.00000 0.00001 0.00001 2.10780 A7 2.08913 0.00002 0.00000 -0.00021 -0.00021 2.08892 A8 2.10289 -0.00003 0.00000 -0.00011 -0.00011 2.10278 A9 2.02206 0.00000 0.00000 0.00007 0.00007 2.02214 A10 1.98119 -0.00002 0.00000 0.00000 -0.00001 1.98118 A11 1.92345 -0.00007 0.00000 0.00050 0.00050 1.92395 A12 1.87393 0.00002 0.00000 -0.00065 -0.00065 1.87328 A13 1.91931 0.00013 0.00000 0.00042 0.00042 1.91973 A14 1.90532 -0.00004 0.00000 -0.00016 -0.00016 1.90516 A15 1.85580 -0.00003 0.00000 -0.00014 -0.00014 1.85566 A16 1.98131 0.00003 0.00000 -0.00004 -0.00004 1.98127 A17 1.92022 -0.00001 0.00000 -0.00009 -0.00009 1.92014 A18 1.90513 -0.00001 0.00000 0.00013 0.00013 1.90527 A19 1.92394 0.00000 0.00000 0.00014 0.00014 1.92408 A20 1.87306 0.00000 0.00000 0.00016 0.00016 1.87322 A21 1.85524 0.00000 0.00000 -0.00031 -0.00031 1.85493 A22 2.08925 -0.00001 0.00000 0.00001 0.00001 2.08925 A23 2.10294 0.00000 0.00000 -0.00024 -0.00024 2.10270 A24 2.02212 0.00000 0.00000 0.00003 0.00003 2.02215 A25 1.86799 -0.00005 0.00000 -0.00238 -0.00238 1.86561 A26 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A27 2.35360 0.00000 0.00000 0.00001 0.00001 2.35361 A28 2.02638 0.00000 0.00000 -0.00002 -0.00002 2.02636 A29 1.86766 -0.00002 0.00000 -0.00009 -0.00009 1.86757 A30 2.10188 0.00003 0.00000 0.00010 0.00010 2.10198 A31 2.19927 -0.00003 0.00000 0.00005 0.00005 2.19932 A32 1.86679 0.00002 0.00000 0.00013 0.00013 1.86692 A33 2.19868 0.00000 0.00000 0.00014 0.00014 2.19882 A34 2.10098 -0.00001 0.00000 0.00030 0.00030 2.10128 A35 1.61146 0.00004 0.00000 0.00130 0.00130 1.61276 A36 1.54418 -0.00003 0.00000 -0.00158 -0.00158 1.54260 A37 1.55364 0.00002 0.00000 -0.00001 -0.00001 1.55363 A38 1.90345 0.00001 0.00000 -0.00006 -0.00006 1.90339 A39 2.35359 -0.00003 0.00000 -0.00005 -0.00005 2.35353 A40 2.02615 0.00002 0.00000 0.00011 0.00011 2.02626 A41 1.88351 -0.00001 0.00000 -0.00002 -0.00002 1.88349 D1 0.00079 -0.00002 0.00000 -0.00114 -0.00114 -0.00035 D2 2.97414 0.00000 0.00000 -0.00107 -0.00107 2.97307 D3 -2.97184 -0.00004 0.00000 -0.00096 -0.00096 -2.97280 D4 0.00151 -0.00002 0.00000 -0.00089 -0.00089 0.00062 D5 0.59872 0.00000 0.00000 0.00085 0.00085 0.59956 D6 -2.94906 -0.00002 0.00000 0.00030 0.00030 -2.94876 D7 -2.71247 0.00001 0.00000 0.00064 0.00064 -2.71182 D8 0.02294 0.00000 0.00000 0.00009 0.00009 0.02304 D9 -0.60001 0.00002 0.00000 0.00010 0.00010 -0.59991 D10 2.94842 0.00004 0.00000 0.00076 0.00076 2.94918 D11 2.71047 0.00000 0.00000 0.00004 0.00004 2.71050 D12 -0.02429 0.00002 0.00000 0.00070 0.00070 -0.02359 D13 0.57382 -0.00002 0.00000 0.00131 0.00131 0.57514 D14 2.73537 0.00009 0.00000 0.00225 0.00225 2.73762 D15 -1.53361 0.00003 0.00000 0.00198 0.00198 -1.53163 D16 -2.95641 -0.00005 0.00000 0.00064 0.00064 -2.95577 D17 -0.79486 0.00006 0.00000 0.00158 0.00158 -0.79329 D18 1.21935 0.00000 0.00000 0.00130 0.00130 1.22065 D19 -0.00011 0.00001 0.00000 -0.00155 -0.00155 -0.00166 D20 2.16511 0.00002 0.00000 -0.00146 -0.00146 2.16365 D21 -2.08860 0.00000 0.00000 -0.00182 -0.00182 -2.09042 D22 -2.16392 0.00001 0.00000 -0.00252 -0.00252 -2.16644 D23 0.00131 0.00002 0.00000 -0.00244 -0.00244 -0.00113 D24 2.03078 0.00001 0.00000 -0.00279 -0.00279 2.02800 D25 2.08954 -0.00001 0.00000 -0.00250 -0.00250 2.08704 D26 -2.02842 0.00000 0.00000 -0.00241 -0.00241 -2.03084 D27 0.00105 -0.00001 0.00000 -0.00276 -0.00276 -0.00171 D28 -0.74367 0.00007 0.00000 -0.00038 -0.00038 -0.74405 D29 1.45331 0.00010 0.00000 0.00027 0.00027 1.45358 D30 -2.76927 0.00011 0.00000 0.00022 0.00022 -2.76905 D31 -0.57323 0.00000 0.00000 0.00056 0.00056 -0.57266 D32 2.95638 0.00002 0.00000 0.00115 0.00115 2.95753 D33 -2.73643 -0.00001 0.00000 0.00060 0.00060 -2.73583 D34 0.79318 0.00001 0.00000 0.00119 0.00119 0.79437 D35 1.53343 0.00000 0.00000 0.00081 0.00081 1.53425 D36 -1.22014 0.00002 0.00000 0.00140 0.00140 -1.21874 D37 0.07557 0.00004 0.00000 -0.00002 -0.00002 0.07555 D38 -1.82715 0.00003 0.00000 0.00012 0.00012 -1.82703 D39 2.42914 0.00001 0.00000 -0.00005 -0.00005 2.42909 D40 0.01103 0.00001 0.00000 0.00121 0.00121 0.01225 D41 2.68512 -0.00004 0.00000 0.00134 0.00134 2.68646 D42 -3.12712 0.00000 0.00000 0.00147 0.00147 -3.12565 D43 -0.45303 -0.00005 0.00000 0.00160 0.00160 -0.45143 D44 -0.01665 0.00000 0.00000 -0.00159 -0.00159 -0.01824 D45 3.12222 0.00001 0.00000 -0.00179 -0.00179 3.12043 D46 -0.00121 -0.00002 0.00000 -0.00036 -0.00036 -0.00157 D47 2.63428 -0.00001 0.00000 0.00088 0.00088 2.63516 D48 -2.64172 0.00002 0.00000 -0.00051 -0.00051 -2.64223 D49 -0.00623 0.00002 0.00000 0.00073 0.00073 -0.00550 D50 -1.56567 0.00004 0.00000 0.00063 0.00063 -1.56503 D51 -0.00899 0.00002 0.00000 -0.00060 -0.00060 -0.00959 D52 3.13046 -0.00002 0.00000 -0.00065 -0.00065 3.12982 D53 2.04801 0.00003 0.00000 -0.00047 -0.00047 2.04754 D54 -2.67850 0.00001 0.00000 -0.00170 -0.00170 -2.68021 D55 0.46096 -0.00003 0.00000 -0.00175 -0.00175 0.45921 D56 1.62053 0.00002 0.00000 0.00219 0.00219 1.62272 D57 0.01590 -0.00002 0.00000 0.00136 0.00136 0.01726 D58 -3.12401 0.00002 0.00000 0.00140 0.00140 -3.12261 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004099 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-6.402202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178031 0.695147 -1.371242 2 6 0 -1.174183 -0.701295 -1.341883 3 6 0 -0.006375 -1.346799 -0.936884 4 6 0 1.318602 -0.755592 -1.274860 5 6 0 1.314562 0.766257 -1.305405 6 6 0 -0.014080 1.363583 -0.993498 7 1 0 -2.116590 1.245612 -1.529283 8 1 0 -2.109503 -1.263222 -1.477101 9 1 0 -0.010195 -2.428435 -0.724780 10 1 0 2.102554 -1.123478 -0.558430 11 1 0 2.095645 1.167230 -0.603551 12 1 0 -0.024194 2.453111 -0.826702 13 1 0 1.610388 -1.144833 -2.290492 14 1 0 1.606134 1.116113 -2.335354 15 6 0 1.103765 1.211233 1.597072 16 6 0 -0.215175 0.755841 1.080072 17 6 0 -0.205279 -0.653957 1.109695 18 6 0 1.121099 -1.067866 1.643089 19 1 0 -1.096862 1.394156 1.174203 20 1 0 -1.077706 -1.299552 1.235678 21 8 0 1.888455 0.083490 1.912568 22 8 0 1.620795 2.298431 1.798037 23 8 0 1.655507 -2.138076 1.885428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396756 0.000000 3 C 2.393948 1.394445 0.000000 4 C 2.889136 2.494277 1.489737 0.000000 5 C 2.494475 2.889444 2.519064 1.522160 0.000000 6 C 1.394374 2.393936 2.710984 2.519149 1.489757 7 H 1.099491 2.171105 3.394781 3.983728 3.471700 8 H 2.171188 1.099486 2.173009 3.471382 3.984028 9 H 3.396840 2.172257 1.102243 2.206058 3.506874 10 H 3.838007 3.395445 2.154224 1.123918 2.179449 11 H 3.395462 3.837746 3.293924 2.179838 1.124042 12 H 2.172164 3.396787 3.801548 3.507096 2.206105 13 H 3.464942 2.974965 2.118246 1.126124 2.170293 14 H 2.976289 3.467004 3.259116 2.170392 1.126148 15 C 3.779395 4.181419 3.767873 3.487484 2.943945 16 C 2.634334 2.984763 2.921096 3.191020 2.833850 17 C 2.986868 2.636523 2.169810 2.831721 3.187418 18 C 4.180957 3.783220 2.829357 2.941249 3.477794 19 H 2.640927 3.275299 3.627490 4.056327 3.515349 20 H 3.284040 2.647837 2.422809 3.512973 4.055566 21 O 4.534409 4.537300 3.708838 3.344920 3.339293 22 O 4.521977 5.164238 4.838922 4.342933 3.474578 23 O 5.163525 4.526259 3.369482 3.465860 4.328141 6 7 8 9 10 6 C 0.000000 7 H 2.172907 0.000000 8 H 3.394815 2.509387 0.000000 9 H 3.801530 4.310771 2.516109 0.000000 10 H 3.294677 4.935212 4.313341 2.488834 0.000000 11 H 2.154426 4.313472 4.934922 4.168701 2.291162 12 H 1.102268 2.515907 4.310761 4.882630 4.169774 13 H 3.257797 4.492664 3.809621 2.593333 1.800756 14 H 2.118234 3.811193 4.494863 4.215482 2.901664 15 C 2.825569 4.488425 5.089063 4.458597 3.330862 16 C 2.170134 3.265576 3.768849 3.665941 3.404173 17 C 2.920693 3.771694 3.269371 2.559713 2.886033 18 C 3.761936 5.089082 4.495613 2.955974 2.411023 19 H 2.423278 2.893224 3.887996 4.404451 4.424563 20 H 3.632191 3.898993 2.902601 2.501470 3.655664 21 O 3.701824 5.407148 5.411761 4.107340 2.758340 22 O 3.367406 5.113465 6.109584 5.600714 4.182641 23 O 4.830874 6.110508 5.123208 3.109993 2.683598 11 12 13 14 15 11 H 0.000000 12 H 2.489378 0.000000 13 H 2.902908 4.214230 0.000000 14 H 1.800382 2.592598 2.261394 0.000000 15 C 2.414229 2.947751 4.573933 3.965526 0.000000 16 C 2.888549 2.559880 4.278544 3.887428 1.488044 17 C 3.397968 3.665556 3.885727 4.275831 2.330251 18 C 3.315536 4.450712 3.964641 4.564321 2.279629 19 H 3.661148 2.505119 5.077379 4.438523 2.248341 20 H 4.420173 4.409737 4.436627 5.078455 3.345664 21 O 2.747413 4.095965 4.387689 4.380737 1.409638 22 O 2.696799 3.101479 5.345301 4.299187 1.220535 23 O 4.160983 5.590710 4.292653 5.329839 3.406676 16 17 18 19 20 16 C 0.000000 17 C 1.410144 0.000000 18 C 2.329919 1.488324 0.000000 19 H 1.092556 2.234693 3.346753 0.000000 20 H 2.234461 1.092608 2.248201 2.694478 0.000000 21 O 2.360162 2.360541 1.409636 3.342924 3.342020 22 O 2.503167 3.539061 3.406708 2.931303 4.532509 23 O 3.538758 2.503376 1.220520 4.534097 2.931851 21 22 23 21 O 0.000000 22 O 2.233992 0.000000 23 O 2.233911 4.437503 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304273 -0.708900 -0.658055 2 6 0 -2.310203 0.687822 -0.665715 3 6 0 -1.375951 1.353242 0.127296 4 6 0 -0.967408 0.767605 1.434750 5 6 0 -0.959625 -0.754516 1.442480 6 6 0 -1.364248 -1.357678 0.141768 7 1 0 -2.911007 -1.271708 -1.381935 8 1 0 -2.922053 1.237619 -1.395257 9 1 0 -1.221929 2.439163 0.017780 10 1 0 0.041915 1.158580 1.737403 11 1 0 0.053935 -1.132526 1.747887 12 1 0 -1.200877 -2.443353 0.043720 13 1 0 -1.695553 1.137383 2.210136 14 1 0 -1.682645 -1.123938 2.222851 15 6 0 1.427085 -1.138056 -0.237794 16 6 0 0.292876 -0.706795 -1.099107 17 6 0 0.289979 0.703344 -1.101683 18 6 0 1.421487 1.141565 -0.239848 19 1 0 -0.066523 -1.351377 -1.904728 20 1 0 -0.067760 1.343092 -1.911954 21 8 0 2.075540 0.003818 0.274757 22 8 0 1.891750 -2.215573 0.097987 23 8 0 1.879482 2.221913 0.095948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202410 0.8813928 0.6756851 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6108013621 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504179388292E-01 A.U. after 11 cycles Convg = 0.5273D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055003 -0.000099788 0.000015646 2 6 0.000012899 0.000025883 0.000017295 3 6 -0.000006825 0.000030723 0.000038110 4 6 -0.000018652 0.000125843 -0.000040108 5 6 -0.000003584 -0.000011353 -0.000040036 6 6 0.000012236 0.000031709 0.000009020 7 1 0.000002887 0.000003420 -0.000028512 8 1 0.000002058 0.000007190 0.000007059 9 1 0.000000025 -0.000002353 -0.000011874 10 1 0.000107251 -0.000076359 -0.000062452 11 1 0.000010547 0.000003418 -0.000023069 12 1 0.000010762 0.000002196 -0.000012567 13 1 0.000010960 -0.000015009 0.000008090 14 1 -0.000014835 -0.000009145 -0.000006840 15 6 0.000014007 -0.000012990 0.000091132 16 6 -0.000017187 0.000053725 -0.000147228 17 6 -0.000006377 -0.000018426 0.000031127 18 6 -0.000057165 0.000021210 -0.000000814 19 1 -0.000014448 -0.000033426 0.000110580 20 1 -0.000000916 0.000019881 -0.000032748 21 8 -0.000016760 -0.000010924 0.000077314 22 8 0.000020629 0.000007234 -0.000043940 23 8 0.000007491 -0.000042658 0.000044813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147228 RMS 0.000043051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147504 RMS 0.000030121 Search for a saddle point. Step number 36 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18764 0.00270 0.01016 0.01363 0.01592 Eigenvalues --- 0.01631 0.02450 0.02590 0.03034 0.03156 Eigenvalues --- 0.03838 0.03896 0.04041 0.04398 0.04934 Eigenvalues --- 0.05355 0.05881 0.06164 0.06810 0.07204 Eigenvalues --- 0.08222 0.08780 0.09327 0.09654 0.10133 Eigenvalues --- 0.10565 0.11019 0.11455 0.12515 0.13876 Eigenvalues --- 0.15786 0.16397 0.18668 0.20678 0.22025 Eigenvalues --- 0.22997 0.26868 0.31188 0.31377 0.31924 Eigenvalues --- 0.33133 0.34388 0.34744 0.35419 0.35499 Eigenvalues --- 0.36599 0.36968 0.37822 0.39146 0.40067 Eigenvalues --- 0.41696 0.41873 0.47040 0.48822 0.53112 Eigenvalues --- 0.58577 0.70291 0.72816 0.82593 1.08087 Eigenvalues --- 1.20326 1.24268 1.68079 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R1 D41 1 -0.27794 0.24153 -0.23526 0.22132 0.21542 D5 D13 D9 R4 D31 1 -0.21444 -0.20545 0.20401 0.19480 0.19413 RFO step: Lambda0=2.973359323D-09 Lambda=-5.05120182D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041956 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 -0.00006 0.00000 -0.00009 -0.00009 2.63939 R2 2.63498 0.00003 0.00000 0.00002 0.00002 2.63500 R3 2.07774 0.00000 0.00000 0.00002 0.00002 2.07775 R4 4.99063 0.00006 0.00000 -0.00008 -0.00008 4.99055 R5 2.63512 0.00000 0.00000 -0.00003 -0.00003 2.63509 R6 2.07773 -0.00001 0.00000 -0.00001 -0.00001 2.07772 R7 5.00369 -0.00006 0.00000 -0.00104 -0.00104 5.00265 R8 2.81520 0.00001 0.00000 0.00004 0.00004 2.81523 R9 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R10 2.87647 0.00000 0.00000 -0.00006 -0.00006 2.87640 R11 2.12390 0.00011 0.00000 -0.00007 -0.00007 2.12383 R12 2.12807 0.00000 0.00000 0.00006 0.00006 2.12813 R13 2.81523 0.00002 0.00000 0.00004 0.00004 2.81527 R14 2.12413 -0.00001 0.00000 -0.00002 -0.00002 2.12411 R15 2.12811 0.00000 0.00000 0.00002 0.00002 2.12813 R16 2.08298 0.00000 0.00000 -0.00001 -0.00001 2.08297 R17 4.55617 0.00015 0.00000 0.00324 0.00324 4.55941 R18 2.81200 0.00005 0.00000 0.00005 0.00005 2.81205 R19 2.66383 0.00001 0.00000 0.00001 0.00001 2.66384 R20 2.30648 0.00001 0.00000 -0.00001 -0.00001 2.30647 R21 2.66479 0.00000 0.00000 -0.00001 -0.00001 2.66477 R22 2.06463 -0.00001 0.00000 -0.00001 -0.00001 2.06462 R23 2.81252 -0.00002 0.00000 -0.00009 -0.00009 2.81243 R24 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R25 2.66383 -0.00001 0.00000 -0.00008 -0.00008 2.66375 R26 2.30645 0.00005 0.00000 -0.00002 -0.00002 2.30643 A1 2.06154 0.00000 0.00000 0.00004 0.00004 2.06158 A2 2.10124 0.00000 0.00000 0.00008 0.00008 2.10132 A3 2.10773 0.00000 0.00000 -0.00008 -0.00008 2.10765 A4 2.06147 0.00001 0.00000 -0.00004 -0.00004 2.06143 A5 2.10138 -0.00001 0.00000 0.00001 0.00001 2.10139 A6 2.10780 0.00000 0.00000 0.00001 0.00001 2.10781 A7 2.08892 0.00002 0.00000 -0.00001 -0.00001 2.08891 A8 2.10278 -0.00001 0.00000 0.00000 0.00000 2.10278 A9 2.02214 -0.00001 0.00000 -0.00011 -0.00011 2.02203 A10 1.98118 -0.00001 0.00000 -0.00006 -0.00006 1.98112 A11 1.92395 -0.00006 0.00000 0.00011 0.00011 1.92406 A12 1.87328 0.00002 0.00000 -0.00017 -0.00017 1.87311 A13 1.91973 0.00009 0.00000 0.00047 0.00047 1.92020 A14 1.90516 -0.00003 0.00000 -0.00007 -0.00007 1.90509 A15 1.85566 -0.00002 0.00000 -0.00032 -0.00032 1.85534 A16 1.98127 0.00001 0.00000 0.00004 0.00004 1.98131 A17 1.92014 0.00001 0.00000 0.00014 0.00014 1.92027 A18 1.90527 -0.00002 0.00000 -0.00015 -0.00015 1.90512 A19 1.92408 -0.00001 0.00000 0.00000 0.00000 1.92407 A20 1.87322 0.00001 0.00000 -0.00007 -0.00007 1.87314 A21 1.85493 0.00000 0.00000 0.00003 0.00003 1.85497 A22 2.08925 0.00000 0.00000 0.00004 0.00004 2.08930 A23 2.10270 0.00001 0.00000 0.00010 0.00010 2.10280 A24 2.02215 -0.00001 0.00000 -0.00012 -0.00012 2.02203 A25 1.86561 -0.00001 0.00000 -0.00111 -0.00111 1.86450 A26 1.90321 0.00000 0.00000 -0.00001 -0.00001 1.90320 A27 2.35361 0.00000 0.00000 0.00002 0.00002 2.35363 A28 2.02636 0.00000 0.00000 0.00000 0.00000 2.02636 A29 1.86757 -0.00002 0.00000 -0.00003 -0.00003 1.86754 A30 2.10198 0.00003 0.00000 0.00012 0.00012 2.10210 A31 2.19932 -0.00003 0.00000 -0.00012 -0.00012 2.19920 A32 1.86692 0.00001 0.00000 0.00001 0.00001 1.86693 A33 2.19882 -0.00001 0.00000 0.00001 0.00001 2.19884 A34 2.10128 -0.00001 0.00000 0.00017 0.00017 2.10145 A35 1.61276 0.00000 0.00000 0.00000 0.00000 1.61275 A36 1.54260 0.00003 0.00000 0.00050 0.00050 1.54310 A37 1.55363 0.00002 0.00000 -0.00055 -0.00055 1.55309 A38 1.90339 0.00002 0.00000 0.00005 0.00005 1.90344 A39 2.35353 -0.00001 0.00000 0.00003 0.00003 2.35357 A40 2.02626 0.00000 0.00000 -0.00008 -0.00008 2.02618 A41 1.88349 -0.00001 0.00000 -0.00002 -0.00002 1.88348 D1 -0.00035 0.00001 0.00000 -0.00025 -0.00025 -0.00059 D2 2.97307 0.00002 0.00000 -0.00038 -0.00038 2.97269 D3 -2.97280 -0.00002 0.00000 -0.00058 -0.00058 -2.97339 D4 0.00062 -0.00002 0.00000 -0.00072 -0.00072 -0.00010 D5 0.59956 -0.00002 0.00000 -0.00005 -0.00005 0.59951 D6 -2.94876 -0.00003 0.00000 -0.00001 -0.00001 -2.94878 D7 -2.71182 0.00001 0.00000 0.00030 0.00030 -2.71152 D8 0.02304 0.00001 0.00000 0.00034 0.00034 0.02338 D9 -0.59991 0.00000 0.00000 -0.00002 -0.00002 -0.59993 D10 2.94918 0.00001 0.00000 0.00032 0.00032 2.94950 D11 2.71050 0.00000 0.00000 0.00012 0.00012 2.71062 D12 -0.02359 0.00001 0.00000 0.00046 0.00046 -0.02313 D13 0.57514 -0.00002 0.00000 0.00055 0.00055 0.57569 D14 2.73762 0.00005 0.00000 0.00121 0.00121 2.73883 D15 -1.53163 0.00001 0.00000 0.00079 0.00079 -1.53083 D16 -2.95577 -0.00003 0.00000 0.00025 0.00025 -2.95552 D17 -0.79329 0.00004 0.00000 0.00091 0.00091 -0.79238 D18 1.22065 0.00000 0.00000 0.00049 0.00049 1.22115 D19 -0.00166 0.00001 0.00000 -0.00076 -0.00076 -0.00242 D20 2.16365 0.00001 0.00000 -0.00063 -0.00063 2.16302 D21 -2.09042 0.00001 0.00000 -0.00059 -0.00059 -2.09101 D22 -2.16644 0.00003 0.00000 -0.00122 -0.00122 -2.16766 D23 -0.00113 0.00003 0.00000 -0.00109 -0.00109 -0.00222 D24 2.02800 0.00002 0.00000 -0.00105 -0.00105 2.02694 D25 2.08704 0.00001 0.00000 -0.00106 -0.00106 2.08597 D26 -2.03084 0.00001 0.00000 -0.00093 -0.00093 -2.03177 D27 -0.00171 0.00001 0.00000 -0.00090 -0.00090 -0.00261 D28 -0.74405 0.00007 0.00000 -0.00073 -0.00073 -0.74478 D29 1.45358 0.00008 0.00000 -0.00040 -0.00040 1.45318 D30 -2.76905 0.00008 0.00000 -0.00041 -0.00041 -2.76947 D31 -0.57266 0.00001 0.00000 0.00059 0.00059 -0.57207 D32 2.95753 0.00001 0.00000 0.00051 0.00051 2.95804 D33 -2.73583 0.00000 0.00000 0.00038 0.00038 -2.73545 D34 0.79437 0.00000 0.00000 0.00030 0.00030 0.79467 D35 1.53425 0.00000 0.00000 0.00039 0.00039 1.53463 D36 -1.21874 0.00000 0.00000 0.00030 0.00030 -1.21844 D37 0.07555 0.00003 0.00000 0.00075 0.00075 0.07631 D38 -1.82703 0.00001 0.00000 0.00069 0.00069 -1.82634 D39 2.42909 0.00001 0.00000 0.00076 0.00076 2.42986 D40 0.01225 0.00001 0.00000 0.00003 0.00003 0.01228 D41 2.68646 -0.00004 0.00000 -0.00006 -0.00006 2.68640 D42 -3.12565 0.00000 0.00000 -0.00013 -0.00013 -3.12578 D43 -0.45143 -0.00006 0.00000 -0.00022 -0.00022 -0.45166 D44 -0.01824 0.00001 0.00000 0.00008 0.00008 -0.01816 D45 3.12043 0.00002 0.00000 0.00021 0.00021 3.12064 D46 -0.00157 -0.00003 0.00000 -0.00013 -0.00013 -0.00170 D47 2.63516 -0.00003 0.00000 0.00032 0.00032 2.63548 D48 -2.64223 0.00001 0.00000 -0.00011 -0.00011 -2.64234 D49 -0.00550 0.00001 0.00000 0.00034 0.00034 -0.00517 D50 -1.56503 0.00001 0.00000 -0.00035 -0.00035 -1.56539 D51 -0.00959 0.00003 0.00000 0.00018 0.00018 -0.00941 D52 3.12982 -0.00002 0.00000 0.00042 0.00042 3.13024 D53 2.04754 0.00001 0.00000 -0.00072 -0.00072 2.04682 D54 -2.68021 0.00003 0.00000 -0.00019 -0.00019 -2.68039 D55 0.45921 -0.00002 0.00000 0.00006 0.00006 0.45926 D56 1.62272 -0.00002 0.00000 0.00001 0.00001 1.62272 D57 0.01726 -0.00002 0.00000 -0.00016 -0.00016 0.01710 D58 -3.12261 0.00002 0.00000 -0.00035 -0.00035 -3.12296 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002457 0.001800 NO RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-2.510604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177973 0.695025 -1.371245 2 6 0 -1.174159 -0.701362 -1.341620 3 6 0 -0.006265 -1.346770 -0.936763 4 6 0 1.318641 -0.755618 -1.275195 5 6 0 1.314671 0.766206 -1.305300 6 6 0 -0.014033 1.363564 -0.993618 7 1 0 -2.116428 1.245559 -1.529718 8 1 0 -2.109538 -1.263290 -1.476387 9 1 0 -0.009957 -2.428422 -0.724731 10 1 0 2.103072 -1.124246 -0.559730 11 1 0 2.095610 1.167082 -0.603246 12 1 0 -0.024056 2.453119 -0.827035 13 1 0 1.609640 -1.144522 -2.291218 14 1 0 1.606411 1.116194 -2.335166 15 6 0 1.103621 1.211345 1.597453 16 6 0 -0.215240 0.755935 1.080186 17 6 0 -0.205317 -0.653855 1.109865 18 6 0 1.120981 -1.067716 1.643359 19 1 0 -1.097028 1.394123 1.174139 20 1 0 -1.077780 -1.299484 1.235411 21 8 0 1.888246 0.083589 1.913097 22 8 0 1.620670 2.298534 1.798396 23 8 0 1.655543 -2.137892 1.885445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396707 0.000000 3 C 2.393867 1.394430 0.000000 4 C 2.889061 2.494275 1.489757 0.000000 5 C 2.494532 2.889525 2.519000 1.522127 0.000000 6 C 1.394382 2.393933 2.710941 2.519173 1.489777 7 H 1.099500 2.171118 3.394783 3.983615 3.471683 8 H 2.171144 1.099481 2.172998 3.471401 3.984136 9 H 3.396787 2.172246 1.102245 2.206005 3.506758 10 H 3.838432 3.395648 2.154293 1.123881 2.179739 11 H 3.395439 3.837664 3.293716 2.179901 1.124031 12 H 2.172230 3.396805 3.801514 3.507089 2.206037 13 H 3.464256 2.974502 2.118160 1.126158 2.170236 14 H 2.976461 3.467307 3.259209 2.170261 1.126156 15 C 3.779607 4.181493 3.768030 3.488163 2.944260 16 C 2.634403 2.984692 2.921151 3.191458 2.833951 17 C 2.986879 2.636416 2.169894 2.832193 3.187470 18 C 4.180943 3.783118 2.829414 2.941841 3.477841 19 H 2.640884 3.275065 3.627418 4.056609 3.515422 20 H 3.283711 2.647286 2.422544 3.513085 4.055381 21 O 4.534584 4.537362 3.709017 3.345732 3.339616 22 O 4.522197 5.164315 4.839034 4.343503 3.474851 23 O 5.163358 4.526012 3.369324 3.466097 4.327914 6 7 8 9 10 6 C 0.000000 7 H 2.172876 0.000000 8 H 3.394785 2.509425 0.000000 9 H 3.801509 4.310842 2.516100 0.000000 10 H 3.295389 4.935690 4.313430 2.488573 0.000000 11 H 2.154435 4.313441 4.934810 4.168431 2.291753 12 H 1.102262 2.515946 4.310752 4.882633 4.170571 13 H 3.257387 4.491765 3.809244 2.593333 1.800538 14 H 2.118202 3.811169 4.495300 4.215502 2.901451 15 C 2.825946 4.488773 5.088880 4.458755 3.332766 16 C 2.170337 3.265861 3.768514 3.666060 3.405727 17 C 2.920823 3.771938 3.268970 2.559882 2.887469 18 C 3.762051 5.089251 4.495255 2.956077 2.412737 19 H 2.423424 2.893456 3.887455 4.404461 4.425961 20 H 3.632072 3.898970 2.901669 2.501380 3.656647 21 O 3.702161 5.407454 5.411558 4.107495 2.760415 22 O 3.367754 5.113804 6.109439 5.600824 4.184363 23 O 4.830806 6.110552 5.122761 3.109874 2.684519 11 12 13 14 15 11 H 0.000000 12 H 2.489369 0.000000 13 H 2.903262 4.213765 0.000000 14 H 1.800403 2.592344 2.261146 0.000000 15 C 2.414349 2.948186 4.574705 3.965772 0.000000 16 C 2.888428 2.560171 4.278819 3.887522 1.488072 17 C 3.397768 3.665750 3.886154 4.275941 2.330243 18 C 3.315337 4.450869 3.965549 4.564402 2.279590 19 H 3.661091 2.505482 5.077349 4.438586 2.248435 20 H 4.419843 4.409767 4.436593 5.078327 3.345721 21 O 2.747534 4.096327 4.388866 4.381033 1.409645 22 O 2.696968 3.101920 5.345999 4.299356 1.220532 23 O 4.160540 5.590705 4.293414 5.329639 3.406604 16 17 18 19 20 16 C 0.000000 17 C 1.410137 0.000000 18 C 2.329883 1.488275 0.000000 19 H 1.092548 2.234612 3.346698 0.000000 20 H 2.234461 1.092607 2.248263 2.694372 0.000000 21 O 2.360178 2.360511 1.409596 3.342966 3.342075 22 O 2.503198 3.539054 3.406665 2.931474 4.532584 23 O 3.538715 2.503336 1.220508 4.534064 2.931984 21 22 23 21 O 0.000000 22 O 2.233995 0.000000 23 O 2.233808 4.437418 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304117 -0.709216 -0.658194 2 6 0 -2.310088 0.687455 -0.666140 3 6 0 -1.376147 1.353014 0.127095 4 6 0 -0.968112 0.767605 1.434833 5 6 0 -0.959641 -0.754479 1.442526 6 6 0 -1.364191 -1.357860 0.141870 7 1 0 -2.910958 -1.272274 -1.381803 8 1 0 -2.921579 1.237088 -1.396099 9 1 0 -1.222303 2.438969 0.017656 10 1 0 0.040498 1.159517 1.738507 11 1 0 0.054039 -1.132177 1.747883 12 1 0 -1.200742 -2.443545 0.044125 13 1 0 -1.697170 1.136964 2.209610 14 1 0 -1.682545 -1.124095 2.222924 15 6 0 1.427490 -1.137884 -0.237735 16 6 0 0.293138 -0.706889 -1.099041 17 6 0 0.290045 0.703242 -1.101742 18 6 0 1.421395 1.141697 -0.239903 19 1 0 -0.066237 -1.351482 -1.904653 20 1 0 -0.068088 1.342879 -1.911924 21 8 0 2.075756 0.004167 0.274682 22 8 0 1.892294 -2.215279 0.098232 23 8 0 1.879009 2.222118 0.096131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202189 0.8813044 0.6756572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6028690104 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504183193906E-01 A.U. after 10 cycles Convg = 0.7778D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032745 0.000010061 0.000001128 2 6 0.000024346 -0.000030117 0.000030412 3 6 0.000013549 -0.000001143 0.000004252 4 6 -0.000053253 0.000086786 -0.000071924 5 6 -0.000007983 -0.000002717 -0.000035515 6 6 0.000015708 0.000004956 -0.000009299 7 1 0.000000164 -0.000003937 -0.000010747 8 1 0.000000200 0.000002838 -0.000002295 9 1 -0.000005595 -0.000001012 0.000002318 10 1 0.000097364 -0.000040929 -0.000009001 11 1 0.000012216 -0.000002939 -0.000017853 12 1 -0.000001706 0.000001039 -0.000006461 13 1 0.000006120 -0.000009684 0.000006122 14 1 -0.000009195 0.000000297 -0.000003064 15 6 0.000001864 -0.000011708 0.000064469 16 6 -0.000010670 0.000029703 -0.000114718 17 6 -0.000026162 0.000014912 0.000018304 18 6 -0.000037851 0.000001437 -0.000029709 19 1 -0.000006996 -0.000019322 0.000104047 20 1 0.000003767 0.000018177 -0.000016673 21 8 -0.000013627 0.000031973 0.000078555 22 8 0.000016887 0.000008471 -0.000039232 23 8 0.000013597 -0.000087139 0.000056885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114718 RMS 0.000035592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122562 RMS 0.000025505 Search for a saddle point. Step number 37 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18796 0.00324 0.00981 0.01348 0.01515 Eigenvalues --- 0.01688 0.02343 0.02575 0.02711 0.03167 Eigenvalues --- 0.03829 0.03919 0.04017 0.04393 0.04935 Eigenvalues --- 0.05342 0.05852 0.06163 0.06814 0.07118 Eigenvalues --- 0.08200 0.08778 0.09240 0.09651 0.10127 Eigenvalues --- 0.10477 0.10994 0.11430 0.12474 0.13720 Eigenvalues --- 0.15781 0.16355 0.18672 0.20172 0.21984 Eigenvalues --- 0.22966 0.26814 0.31126 0.31369 0.31923 Eigenvalues --- 0.33131 0.34382 0.34718 0.35415 0.35490 Eigenvalues --- 0.36595 0.36966 0.37823 0.39129 0.40033 Eigenvalues --- 0.41645 0.41862 0.47035 0.48786 0.53104 Eigenvalues --- 0.58214 0.70206 0.72814 0.82465 1.07608 Eigenvalues --- 1.20307 1.24136 1.67449 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R1 D41 1 -0.27948 0.24080 -0.23534 0.22154 0.21892 D5 D9 D13 D31 D43 1 -0.21378 0.20335 -0.20259 0.19571 0.19521 RFO step: Lambda0=1.244277265D-09 Lambda=-6.35826024D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075243 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000133 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 2.63939 0.00002 0.00000 0.00016 0.00016 2.63956 R2 2.63500 0.00000 0.00000 0.00003 0.00003 2.63503 R3 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R4 4.99055 0.00006 0.00000 0.00092 0.00092 4.99146 R5 2.63509 -0.00001 0.00000 -0.00003 -0.00003 2.63506 R6 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R7 5.00265 -0.00004 0.00000 -0.00208 -0.00208 5.00056 R8 2.81523 -0.00001 0.00000 -0.00006 -0.00006 2.81517 R9 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R10 2.87640 0.00000 0.00000 -0.00004 -0.00004 2.87636 R11 2.12383 0.00012 0.00000 0.00011 0.00011 2.12393 R12 2.12813 0.00000 0.00000 0.00007 0.00007 2.12820 R13 2.81527 0.00001 0.00000 0.00001 0.00001 2.81528 R14 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 R15 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R16 2.08297 0.00000 0.00000 0.00001 0.00001 2.08298 R17 4.55941 0.00012 0.00000 0.00532 0.00532 4.56473 R18 2.81205 0.00003 0.00000 0.00006 0.00006 2.81211 R19 2.66384 0.00001 0.00000 -0.00003 -0.00003 2.66382 R20 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R21 2.66477 -0.00001 0.00000 -0.00002 -0.00002 2.66476 R22 2.06462 -0.00001 0.00000 -0.00004 -0.00004 2.06457 R23 2.81243 0.00001 0.00000 -0.00009 -0.00009 2.81235 R24 2.06473 -0.00001 0.00000 -0.00005 -0.00005 2.06468 R25 2.66375 0.00003 0.00000 0.00004 0.00004 2.66379 R26 2.30643 0.00009 0.00000 0.00003 0.00003 2.30645 A1 2.06158 -0.00001 0.00000 -0.00010 -0.00010 2.06148 A2 2.10132 0.00000 0.00000 -0.00003 -0.00003 2.10129 A3 2.10765 0.00001 0.00000 0.00012 0.00012 2.10777 A4 2.06143 0.00001 0.00000 0.00005 0.00005 2.06148 A5 2.10139 -0.00001 0.00000 -0.00007 -0.00007 2.10132 A6 2.10781 0.00000 0.00000 0.00003 0.00003 2.10783 A7 2.08891 0.00000 0.00000 -0.00018 -0.00018 2.08873 A8 2.10278 -0.00001 0.00000 0.00003 0.00003 2.10281 A9 2.02203 0.00001 0.00000 0.00012 0.00012 2.02215 A10 1.98112 0.00001 0.00000 0.00001 0.00001 1.98113 A11 1.92406 -0.00006 0.00000 0.00014 0.00014 1.92420 A12 1.87311 0.00001 0.00000 -0.00026 -0.00026 1.87285 A13 1.92020 0.00006 0.00000 0.00045 0.00045 1.92066 A14 1.90509 -0.00003 0.00000 -0.00014 -0.00014 1.90495 A15 1.85534 0.00000 0.00000 -0.00025 -0.00025 1.85509 A16 1.98131 0.00000 0.00000 0.00003 0.00003 1.98134 A17 1.92027 0.00000 0.00000 -0.00007 -0.00007 1.92020 A18 1.90512 0.00000 0.00000 0.00004 0.00004 1.90516 A19 1.92407 0.00000 0.00000 0.00013 0.00013 1.92420 A20 1.87314 0.00001 0.00000 -0.00003 -0.00003 1.87311 A21 1.85497 0.00000 0.00000 -0.00011 -0.00011 1.85486 A22 2.08930 0.00001 0.00000 0.00007 0.00007 2.08936 A23 2.10280 0.00000 0.00000 -0.00016 -0.00016 2.10264 A24 2.02203 0.00000 0.00000 0.00008 0.00008 2.02211 A25 1.86450 -0.00001 0.00000 -0.00185 -0.00185 1.86265 A26 1.90320 0.00001 0.00000 0.00001 0.00001 1.90321 A27 2.35363 -0.00001 0.00000 -0.00003 -0.00003 2.35360 A28 2.02636 0.00000 0.00000 0.00002 0.00002 2.02638 A29 1.86754 -0.00001 0.00000 -0.00005 -0.00005 1.86750 A30 2.10210 0.00001 0.00000 -0.00021 -0.00021 2.10190 A31 2.19920 -0.00002 0.00000 -0.00009 -0.00009 2.19911 A32 1.86693 0.00002 0.00000 0.00006 0.00006 1.86700 A33 2.19884 -0.00001 0.00000 -0.00005 -0.00005 2.19879 A34 2.10145 -0.00001 0.00000 0.00027 0.00027 2.10172 A35 1.61275 0.00001 0.00000 0.00002 0.00002 1.61277 A36 1.54310 0.00002 0.00000 0.00101 0.00101 1.54411 A37 1.55309 0.00002 0.00000 -0.00080 -0.00080 1.55228 A38 1.90344 -0.00001 0.00000 -0.00001 -0.00001 1.90343 A39 2.35357 -0.00001 0.00000 0.00000 0.00000 2.35357 A40 2.02618 0.00002 0.00000 0.00001 0.00001 2.02619 A41 1.88348 0.00000 0.00000 0.00000 0.00000 1.88348 D1 -0.00059 0.00001 0.00000 -0.00066 -0.00066 -0.00125 D2 2.97269 0.00002 0.00000 -0.00059 -0.00059 2.97210 D3 -2.97339 -0.00001 0.00000 -0.00060 -0.00060 -2.97398 D4 -0.00010 -0.00001 0.00000 -0.00053 -0.00053 -0.00063 D5 0.59951 -0.00002 0.00000 0.00023 0.00023 0.59974 D6 -2.94878 -0.00001 0.00000 0.00021 0.00021 -2.94857 D7 -2.71152 0.00000 0.00000 0.00016 0.00016 -2.71136 D8 0.02338 0.00001 0.00000 0.00014 0.00014 0.02352 D9 -0.59993 0.00001 0.00000 0.00003 0.00003 -0.59990 D10 2.94950 0.00000 0.00000 0.00007 0.00007 2.94957 D11 2.71062 0.00001 0.00000 -0.00003 -0.00003 2.71059 D12 -0.02313 0.00000 0.00000 0.00001 0.00001 -0.02312 D13 0.57569 -0.00002 0.00000 0.00108 0.00108 0.57677 D14 2.73883 0.00002 0.00000 0.00180 0.00180 2.74062 D15 -1.53083 0.00000 0.00000 0.00143 0.00143 -1.52940 D16 -2.95552 -0.00002 0.00000 0.00102 0.00102 -2.95450 D17 -0.79238 0.00002 0.00000 0.00174 0.00174 -0.79064 D18 1.22115 0.00000 0.00000 0.00137 0.00137 1.22252 D19 -0.00242 0.00001 0.00000 -0.00143 -0.00143 -0.00385 D20 2.16302 0.00001 0.00000 -0.00129 -0.00129 2.16173 D21 -2.09101 0.00000 0.00000 -0.00144 -0.00144 -2.09245 D22 -2.16766 0.00003 0.00000 -0.00198 -0.00198 -2.16963 D23 -0.00222 0.00003 0.00000 -0.00184 -0.00184 -0.00406 D24 2.02694 0.00003 0.00000 -0.00199 -0.00199 2.02495 D25 2.08597 0.00001 0.00000 -0.00185 -0.00185 2.08412 D26 -2.03177 0.00001 0.00000 -0.00172 -0.00172 -2.03349 D27 -0.00261 0.00001 0.00000 -0.00187 -0.00187 -0.00448 D28 -0.74478 0.00005 0.00000 -0.00102 -0.00102 -0.74580 D29 1.45318 0.00006 0.00000 -0.00058 -0.00058 1.45260 D30 -2.76947 0.00006 0.00000 -0.00065 -0.00065 -2.77012 D31 -0.57207 0.00001 0.00000 0.00085 0.00085 -0.57122 D32 2.95804 0.00000 0.00000 0.00093 0.00093 2.95897 D33 -2.73545 0.00001 0.00000 0.00083 0.00083 -2.73462 D34 0.79467 0.00000 0.00000 0.00090 0.00090 0.79557 D35 1.53463 0.00001 0.00000 0.00091 0.00091 1.53554 D36 -1.21844 0.00000 0.00000 0.00098 0.00098 -1.21746 D37 0.07631 0.00000 0.00000 0.00090 0.00090 0.07720 D38 -1.82634 0.00001 0.00000 0.00087 0.00087 -1.82547 D39 2.42986 0.00000 0.00000 0.00086 0.00087 2.43072 D40 0.01228 0.00000 0.00000 -0.00017 -0.00017 0.01211 D41 2.68640 -0.00004 0.00000 -0.00084 -0.00084 2.68556 D42 -3.12578 -0.00001 0.00000 -0.00036 -0.00036 -3.12614 D43 -0.45166 -0.00005 0.00000 -0.00103 -0.00103 -0.45269 D44 -0.01816 0.00001 0.00000 0.00055 0.00055 -0.01761 D45 3.12064 0.00002 0.00000 0.00070 0.00070 3.12134 D46 -0.00170 -0.00002 0.00000 -0.00025 -0.00025 -0.00195 D47 2.63548 -0.00003 0.00000 0.00040 0.00040 2.63588 D48 -2.64234 0.00001 0.00000 0.00050 0.00050 -2.64184 D49 -0.00517 0.00001 0.00000 0.00116 0.00116 -0.00401 D50 -1.56539 0.00001 0.00000 -0.00047 -0.00047 -1.56586 D51 -0.00941 0.00003 0.00000 0.00060 0.00060 -0.00881 D52 3.13024 -0.00003 0.00000 0.00064 0.00064 3.13089 D53 2.04682 0.00001 0.00000 -0.00098 -0.00098 2.04584 D54 -2.68039 0.00003 0.00000 0.00009 0.00009 -2.68030 D55 0.45926 -0.00002 0.00000 0.00014 0.00014 0.45940 D56 1.62272 -0.00001 0.00000 -0.00034 -0.00034 1.62239 D57 0.01710 -0.00003 0.00000 -0.00071 -0.00071 0.01639 D58 -3.12296 0.00002 0.00000 -0.00074 -0.00074 -3.12370 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004180 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-3.172906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177849 0.694842 -1.371369 2 6 0 -1.174005 -0.701619 -1.341188 3 6 0 -0.005969 -1.346905 -0.936606 4 6 0 1.318659 -0.755720 -1.275939 5 6 0 1.314854 0.766101 -1.305134 6 6 0 -0.013930 1.363445 -0.993732 7 1 0 -2.116298 1.245258 -1.530206 8 1 0 -2.109465 -1.263550 -1.475388 9 1 0 -0.009557 -2.428488 -0.724214 10 1 0 2.104020 -1.125382 -0.561942 11 1 0 2.095613 1.166399 -0.602555 12 1 0 -0.024131 2.453039 -0.827394 13 1 0 1.608228 -1.143924 -2.292679 14 1 0 1.607128 1.116721 -2.334636 15 6 0 1.103409 1.211589 1.597961 16 6 0 -0.215302 0.756219 1.080187 17 6 0 -0.205414 -0.653559 1.109974 18 6 0 1.120734 -1.067484 1.643661 19 1 0 -1.097075 1.394348 1.174411 20 1 0 -1.077994 -1.299115 1.234869 21 8 0 1.887759 0.083824 1.914189 22 8 0 1.620529 2.298777 1.798744 23 8 0 1.655388 -2.137717 1.885365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396793 0.000000 3 C 2.393962 1.394413 0.000000 4 C 2.888908 2.494104 1.489726 0.000000 5 C 2.494601 2.889623 2.518963 1.522105 0.000000 6 C 1.394399 2.393948 2.710963 2.519185 1.489785 7 H 1.099487 2.171168 3.394871 3.983401 3.471750 8 H 2.171181 1.099482 2.173000 3.471268 3.984272 9 H 3.396897 2.172251 1.102246 2.206062 3.506697 10 H 3.839148 3.395917 2.154414 1.123937 2.180097 11 H 3.395438 3.837378 3.293165 2.179827 1.124029 12 H 2.172149 3.396772 3.801556 3.507194 2.206100 13 H 3.462961 2.973515 2.117963 1.126194 2.170140 14 H 2.976905 3.468141 3.259758 2.170275 1.126159 15 C 3.779959 4.181576 3.768374 3.489403 2.944678 16 C 2.634462 2.984537 2.921370 3.192228 2.833943 17 C 2.986784 2.636033 2.170022 2.832986 3.187381 18 C 4.180872 3.782725 2.829366 2.942861 3.477802 19 H 2.641369 3.275245 3.627861 4.057434 3.515713 20 H 3.283035 2.646184 2.422153 3.513314 4.054930 21 O 4.534996 4.537488 3.709478 3.347481 3.340324 22 O 4.522515 5.164394 4.839280 4.344508 3.475139 23 O 5.163037 4.525317 3.368830 3.466575 4.327517 6 7 8 9 10 6 C 0.000000 7 H 2.172953 0.000000 8 H 3.394755 2.509415 0.000000 9 H 3.801501 4.310961 2.516139 0.000000 10 H 3.296424 4.936451 4.313575 2.488298 0.000000 11 H 2.154534 4.313577 4.934488 4.167703 2.292156 12 H 1.102265 2.515918 4.310632 4.882639 4.171881 13 H 3.256618 4.490172 3.808348 2.593726 1.800445 14 H 2.118189 3.811499 4.496338 4.216116 2.901099 15 C 2.826372 4.489217 5.088649 4.458851 3.335841 16 C 2.170349 3.266052 3.768061 3.666136 3.408264 17 C 2.920710 3.771940 3.268271 2.559878 2.889880 18 C 3.762010 5.089261 4.494563 2.955794 2.415551 19 H 2.423840 2.894131 3.887260 4.404719 4.428428 20 H 3.631545 3.898403 2.900119 2.501009 3.658405 21 O 3.702682 5.407888 5.411326 4.107638 2.764087 22 O 3.368118 5.114262 6.109252 5.600851 4.187059 23 O 4.830523 6.110340 5.121811 3.109099 2.686150 11 12 13 14 15 11 H 0.000000 12 H 2.489842 0.000000 13 H 2.903731 4.213051 0.000000 14 H 1.800331 2.592013 2.261035 0.000000 15 C 2.414287 2.948710 4.576063 3.965861 0.000000 16 C 2.887940 2.560197 4.279255 3.887445 1.488103 17 C 3.397018 3.665680 3.886875 4.276042 2.330221 18 C 3.314530 4.450945 3.967148 4.564447 2.279597 19 H 3.660987 2.505844 5.077617 4.438829 2.248316 20 H 4.418899 4.409333 4.436605 5.078141 3.345743 21 O 2.747576 4.096923 4.391269 4.381569 1.409630 22 O 2.697077 3.102466 5.347156 4.299100 1.220535 23 O 4.159414 5.590607 4.294869 5.329363 3.406630 16 17 18 19 20 16 C 0.000000 17 C 1.410128 0.000000 18 C 2.329890 1.488229 0.000000 19 H 1.092525 2.234533 3.346564 0.000000 20 H 2.234405 1.092583 2.248371 2.694210 0.000000 21 O 2.360199 2.360481 1.409618 3.342750 3.342109 22 O 2.503215 3.539034 3.406693 2.931408 4.532638 23 O 3.538737 2.503306 1.220522 4.533982 2.932197 21 22 23 21 O 0.000000 22 O 2.234000 0.000000 23 O 2.233847 4.437476 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303793 -0.710014 -0.658436 2 6 0 -2.309851 0.686741 -0.666810 3 6 0 -1.376554 1.352654 0.126855 4 6 0 -0.969535 0.767515 1.434995 5 6 0 -0.959570 -0.754539 1.442544 6 6 0 -1.363809 -1.358237 0.141930 7 1 0 -2.910523 -1.273297 -1.381943 8 1 0 -2.920935 1.236049 -1.397356 9 1 0 -1.222767 2.438600 0.017231 10 1 0 0.038031 1.160890 1.740446 11 1 0 0.054529 -1.131195 1.747790 12 1 0 -1.200186 -2.443912 0.044330 13 1 0 -1.700283 1.135933 2.208680 14 1 0 -1.681924 -1.124981 2.223064 15 6 0 1.428258 -1.137501 -0.237559 16 6 0 0.293598 -0.707129 -1.098824 17 6 0 0.289996 0.702991 -1.101780 18 6 0 1.421025 1.142083 -0.239923 19 1 0 -0.065059 -1.351901 -1.904581 20 1 0 -0.068804 1.342296 -1.911897 21 8 0 2.076275 0.004899 0.274355 22 8 0 1.893320 -2.214665 0.098802 23 8 0 1.877822 2.222783 0.096379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201400 0.8812038 0.6756115 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5901561022 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504186818148E-01 A.U. after 11 cycles Convg = 0.6076D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007261 -0.000076972 0.000028931 2 6 0.000008061 0.000041072 -0.000001101 3 6 -0.000015478 0.000006636 -0.000006700 4 6 -0.000018971 0.000033758 -0.000088158 5 6 0.000007132 0.000001041 -0.000006785 6 6 -0.000015601 0.000005315 -0.000022646 7 1 0.000000580 0.000000828 -0.000001724 8 1 0.000002346 0.000003193 -0.000005468 9 1 -0.000000683 0.000001854 0.000001616 10 1 0.000039670 0.000014836 0.000015797 11 1 0.000002393 0.000008084 -0.000008185 12 1 0.000012790 -0.000001027 -0.000003158 13 1 0.000011714 -0.000009687 0.000008161 14 1 -0.000011853 -0.000007308 -0.000006364 15 6 0.000002189 -0.000003528 0.000039444 16 6 0.000011693 0.000011770 -0.000065175 17 6 -0.000019138 0.000033383 -0.000010754 18 6 -0.000004600 -0.000018257 -0.000026456 19 1 -0.000023311 -0.000003401 0.000069315 20 1 0.000000629 0.000002700 0.000014507 21 8 -0.000010434 0.000010147 0.000052222 22 8 0.000011269 -0.000000254 -0.000029939 23 8 0.000002341 -0.000054183 0.000052621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088158 RMS 0.000025817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074533 RMS 0.000017669 Search for a saddle point. Step number 38 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18810 0.00398 0.00941 0.01225 0.01497 Eigenvalues --- 0.01748 0.02130 0.02553 0.02653 0.03183 Eigenvalues --- 0.03815 0.03934 0.04002 0.04389 0.04936 Eigenvalues --- 0.05335 0.05828 0.06161 0.06820 0.07025 Eigenvalues --- 0.08171 0.08779 0.09127 0.09651 0.10123 Eigenvalues --- 0.10392 0.10966 0.11399 0.12420 0.13606 Eigenvalues --- 0.15776 0.16277 0.18677 0.19767 0.21958 Eigenvalues --- 0.22953 0.26787 0.31045 0.31360 0.31922 Eigenvalues --- 0.33130 0.34379 0.34666 0.35379 0.35480 Eigenvalues --- 0.36594 0.36961 0.37820 0.39117 0.39988 Eigenvalues --- 0.41594 0.41858 0.47031 0.48765 0.53101 Eigenvalues --- 0.57821 0.70157 0.72809 0.82310 1.07302 Eigenvalues --- 1.20293 1.23928 1.67038 Eigenvectors required to have negative eigenvalues: D48 D47 R21 R1 D41 1 -0.27922 0.24186 -0.23534 0.22167 0.22056 D5 D9 D13 D43 D31 1 -0.21266 0.20351 -0.20209 0.19752 0.19531 RFO step: Lambda0=4.299921114D-10 Lambda=-2.14797372D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031132 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63956 -0.00006 0.00000 -0.00011 -0.00011 2.63945 R2 2.63503 -0.00001 0.00000 0.00001 0.00001 2.63504 R3 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R4 4.99146 0.00004 0.00000 0.00070 0.00070 4.99217 R5 2.63506 -0.00002 0.00000 -0.00002 -0.00002 2.63504 R6 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R7 5.00056 -0.00001 0.00000 -0.00071 -0.00071 4.99985 R8 2.81517 0.00000 0.00000 0.00003 0.00003 2.81521 R9 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R10 2.87636 0.00000 0.00000 -0.00003 -0.00003 2.87633 R11 2.12393 0.00007 0.00000 -0.00002 -0.00002 2.12392 R12 2.12820 0.00000 0.00000 0.00002 0.00002 2.12822 R13 2.81528 0.00000 0.00000 0.00004 0.00004 2.81532 R14 2.12411 0.00000 0.00000 -0.00001 -0.00001 2.12409 R15 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R16 2.08298 0.00000 0.00000 -0.00002 -0.00002 2.08296 R17 4.56473 0.00007 0.00000 0.00095 0.00095 4.56568 R18 2.81211 0.00002 0.00000 0.00004 0.00004 2.81214 R19 2.66382 0.00001 0.00000 0.00001 0.00001 2.66382 R20 2.30648 0.00000 0.00000 0.00000 0.00000 2.30647 R21 2.66476 -0.00001 0.00000 0.00000 0.00000 2.66475 R22 2.06457 0.00001 0.00000 0.00003 0.00003 2.06460 R23 2.81235 0.00002 0.00000 -0.00004 -0.00004 2.81230 R24 2.06468 0.00000 0.00000 0.00001 0.00001 2.06469 R25 2.66379 0.00001 0.00000 -0.00003 -0.00003 2.66377 R26 2.30645 0.00006 0.00000 -0.00001 -0.00001 2.30645 A1 2.06148 0.00002 0.00000 0.00004 0.00004 2.06152 A2 2.10129 -0.00001 0.00000 0.00004 0.00004 2.10133 A3 2.10777 -0.00001 0.00000 -0.00005 -0.00005 2.10772 A4 2.06148 -0.00001 0.00000 -0.00003 -0.00003 2.06145 A5 2.10132 0.00000 0.00000 0.00002 0.00002 2.10134 A6 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A7 2.08873 0.00001 0.00000 0.00009 0.00009 2.08882 A8 2.10281 0.00000 0.00000 -0.00003 -0.00003 2.10278 A9 2.02215 0.00000 0.00000 -0.00006 -0.00006 2.02210 A10 1.98113 0.00000 0.00000 -0.00004 -0.00004 1.98108 A11 1.92420 -0.00004 0.00000 -0.00003 -0.00003 1.92418 A12 1.87285 0.00001 0.00000 -0.00009 -0.00009 1.87276 A13 1.92066 0.00003 0.00000 0.00028 0.00028 1.92094 A14 1.90495 -0.00001 0.00000 0.00000 0.00000 1.90494 A15 1.85509 0.00000 0.00000 -0.00013 -0.00013 1.85496 A16 1.98134 -0.00001 0.00000 0.00001 0.00001 1.98135 A17 1.92020 0.00002 0.00000 0.00012 0.00012 1.92032 A18 1.90516 -0.00001 0.00000 -0.00009 -0.00009 1.90507 A19 1.92420 -0.00001 0.00000 -0.00007 -0.00007 1.92413 A20 1.87311 0.00002 0.00000 -0.00001 -0.00001 1.87311 A21 1.85486 0.00000 0.00000 0.00005 0.00005 1.85490 A22 2.08936 0.00001 0.00000 -0.00005 -0.00005 2.08932 A23 2.10264 0.00001 0.00000 0.00014 0.00014 2.10278 A24 2.02211 -0.00001 0.00000 -0.00010 -0.00010 2.02201 A25 1.86265 0.00001 0.00000 -0.00017 -0.00017 1.86248 A26 1.90321 0.00000 0.00000 0.00001 0.00001 1.90321 A27 2.35360 0.00000 0.00000 0.00001 0.00001 2.35360 A28 2.02638 0.00000 0.00000 -0.00001 -0.00001 2.02637 A29 1.86750 -0.00001 0.00000 -0.00004 -0.00004 1.86746 A30 2.10190 0.00001 0.00000 0.00002 0.00002 2.10192 A31 2.19911 -0.00001 0.00000 -0.00014 -0.00014 2.19897 A32 1.86700 0.00001 0.00000 0.00004 0.00004 1.86703 A33 2.19879 0.00000 0.00000 0.00007 0.00007 2.19886 A34 2.10172 -0.00002 0.00000 0.00004 0.00004 2.10176 A35 1.61277 0.00000 0.00000 -0.00004 -0.00004 1.61273 A36 1.54411 0.00000 0.00000 -0.00025 -0.00025 1.54386 A37 1.55228 0.00003 0.00000 0.00032 0.00032 1.55260 A38 1.90343 -0.00001 0.00000 0.00000 0.00000 1.90343 A39 2.35357 0.00000 0.00000 0.00000 0.00000 2.35356 A40 2.02619 0.00001 0.00000 0.00000 0.00000 2.02619 A41 1.88348 0.00000 0.00000 0.00000 0.00000 1.88348 D1 -0.00125 0.00002 0.00000 -0.00006 -0.00006 -0.00130 D2 2.97210 0.00001 0.00000 -0.00013 -0.00013 2.97197 D3 -2.97398 0.00000 0.00000 -0.00021 -0.00021 -2.97419 D4 -0.00063 0.00000 0.00000 -0.00028 -0.00028 -0.00091 D5 0.59974 -0.00002 0.00000 0.00008 0.00008 0.59982 D6 -2.94857 -0.00001 0.00000 0.00001 0.00001 -2.94855 D7 -2.71136 0.00000 0.00000 0.00024 0.00024 -2.71112 D8 0.02352 0.00000 0.00000 0.00017 0.00017 0.02369 D9 -0.59990 0.00000 0.00000 0.00008 0.00008 -0.59982 D10 2.94957 -0.00001 0.00000 0.00009 0.00009 2.94967 D11 2.71059 0.00000 0.00000 0.00015 0.00015 2.71074 D12 -0.02312 0.00000 0.00000 0.00017 0.00017 -0.02296 D13 0.57677 -0.00001 0.00000 -0.00016 -0.00016 0.57660 D14 2.74062 0.00000 0.00000 0.00015 0.00015 2.74077 D15 -1.52940 -0.00001 0.00000 -0.00007 -0.00007 -1.52948 D16 -2.95450 -0.00001 0.00000 -0.00018 -0.00018 -2.95468 D17 -0.79064 0.00001 0.00000 0.00013 0.00013 -0.79051 D18 1.22252 0.00000 0.00000 -0.00009 -0.00009 1.22243 D19 -0.00385 0.00001 0.00000 0.00021 0.00021 -0.00364 D20 2.16173 0.00000 0.00000 0.00022 0.00022 2.16194 D21 -2.09245 0.00000 0.00000 0.00029 0.00029 -2.09216 D22 -2.16963 0.00003 0.00000 0.00007 0.00007 -2.16957 D23 -0.00406 0.00002 0.00000 0.00007 0.00007 -0.00399 D24 2.02495 0.00003 0.00000 0.00014 0.00014 2.02509 D25 2.08412 0.00001 0.00000 0.00007 0.00007 2.08419 D26 -2.03349 0.00000 0.00000 0.00007 0.00007 -2.03342 D27 -0.00448 0.00001 0.00000 0.00014 0.00014 -0.00434 D28 -0.74580 0.00003 0.00000 0.00005 0.00005 -0.74575 D29 1.45260 0.00002 0.00000 0.00017 0.00017 1.45277 D30 -2.77012 0.00003 0.00000 0.00024 0.00024 -2.76987 D31 -0.57122 0.00001 0.00000 -0.00016 -0.00016 -0.57137 D32 2.95897 0.00000 0.00000 -0.00015 -0.00015 2.95883 D33 -2.73462 0.00001 0.00000 -0.00027 -0.00027 -2.73488 D34 0.79557 0.00000 0.00000 -0.00025 -0.00025 0.79532 D35 1.53554 0.00001 0.00000 -0.00028 -0.00028 1.53526 D36 -1.21746 -0.00001 0.00000 -0.00027 -0.00027 -1.21772 D37 0.07720 -0.00002 0.00000 -0.00019 -0.00019 0.07702 D38 -1.82547 -0.00001 0.00000 -0.00018 -0.00018 -1.82564 D39 2.43072 -0.00001 0.00000 -0.00018 -0.00018 2.43054 D40 0.01211 0.00000 0.00000 -0.00018 -0.00018 0.01193 D41 2.68556 -0.00002 0.00000 -0.00052 -0.00052 2.68504 D42 -3.12614 -0.00001 0.00000 -0.00026 -0.00026 -3.12640 D43 -0.45269 -0.00003 0.00000 -0.00060 -0.00060 -0.45329 D44 -0.01761 0.00001 0.00000 0.00016 0.00016 -0.01746 D45 3.12134 0.00002 0.00000 0.00022 0.00022 3.12156 D46 -0.00195 -0.00001 0.00000 0.00013 0.00013 -0.00182 D47 2.63588 -0.00002 0.00000 0.00043 0.00043 2.63631 D48 -2.64184 0.00001 0.00000 0.00044 0.00044 -2.64141 D49 -0.00401 0.00000 0.00000 0.00074 0.00074 -0.00327 D50 -1.56586 0.00002 0.00000 0.00025 0.00025 -1.56561 D51 -0.00881 0.00002 0.00000 -0.00003 -0.00003 -0.00885 D52 3.13089 -0.00002 0.00000 -0.00016 -0.00016 3.13073 D53 2.04584 0.00002 0.00000 -0.00005 -0.00005 2.04579 D54 -2.68030 0.00002 0.00000 -0.00033 -0.00033 -2.68063 D55 0.45940 -0.00002 0.00000 -0.00045 -0.00045 0.45895 D56 1.62239 -0.00002 0.00000 -0.00021 -0.00021 1.62217 D57 0.01639 -0.00002 0.00000 -0.00008 -0.00008 0.01632 D58 -3.12370 0.00001 0.00000 0.00002 0.00002 -3.12368 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.071834D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,19) 2.6414 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,20) 2.6462 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1022 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1239 -DE/DX = 0.0001 ! ! R12 R(4,13) 1.1262 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4898 -DE/DX = 0.0 ! ! R14 R(5,11) 1.124 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1262 -DE/DX = 0.0 ! ! R16 R(6,12) 1.1023 -DE/DX = 0.0 ! ! R17 R(10,18) 2.4156 -DE/DX = 0.0001 ! ! R18 R(15,16) 1.4881 -DE/DX = 0.0 ! ! R19 R(15,21) 1.4096 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0925 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4096 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2205 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.1141 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3953 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7664 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1142 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3969 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.77 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6755 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4823 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.8609 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.5103 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.2488 -DE/DX = 0.0 ! ! A12 A(3,4,13) 107.3062 -DE/DX = 0.0 ! ! A13 A(5,4,10) 110.0457 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.1453 -DE/DX = 0.0 ! ! A15 A(10,4,13) 106.2891 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.5223 -DE/DX = 0.0 ! ! A17 A(4,5,11) 110.0193 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.1577 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.2487 -DE/DX = 0.0 ! ! A20 A(6,5,14) 107.3215 -DE/DX = 0.0 ! ! A21 A(11,5,14) 106.2755 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.7118 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.4724 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.8584 -DE/DX = 0.0 ! ! A25 A(4,10,18) 106.7219 -DE/DX = 0.0 ! ! A26 A(16,15,21) 109.0456 -DE/DX = 0.0 ! ! A27 A(16,15,22) 134.8512 -DE/DX = 0.0 ! ! A28 A(21,15,22) 116.103 -DE/DX = 0.0 ! ! A29 A(15,16,17) 106.9998 -DE/DX = 0.0 ! ! A30 A(15,16,19) 120.4297 -DE/DX = 0.0 ! ! A31 A(17,16,19) 125.9996 -DE/DX = 0.0 ! ! A32 A(16,17,18) 106.9709 -DE/DX = 0.0 ! ! A33 A(16,17,20) 125.9813 -DE/DX = 0.0 ! ! A34 A(18,17,20) 120.4199 -DE/DX = 0.0 ! ! A35 A(10,18,17) 92.4049 -DE/DX = 0.0 ! ! A36 A(10,18,21) 88.4708 -DE/DX = 0.0 ! ! A37 A(10,18,23) 88.9393 -DE/DX = 0.0 ! ! A38 A(17,18,21) 109.0585 -DE/DX = 0.0 ! ! A39 A(17,18,23) 134.8495 -DE/DX = 0.0 ! ! A40 A(21,18,23) 116.092 -DE/DX = 0.0 ! ! A41 A(15,21,18) 107.9155 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0716 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.289 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.3967 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0362 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3627 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -168.9404 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -155.3495 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 1.3473 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -34.3717 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 168.9981 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 155.3053 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -1.3249 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 33.0462 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 157.026 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -87.6283 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -169.2802 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -45.3004 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 70.0452 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.2207 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 123.8578 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -119.8886 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -124.3109 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -0.2324 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 116.0213 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 119.4113 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -116.5102 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) -0.2566 -DE/DX = 0.0 ! ! D28 D(3,4,10,18) -42.7313 -DE/DX = 0.0 ! ! D29 D(5,4,10,18) 83.228 -DE/DX = 0.0 ! ! D30 D(13,4,10,18) -158.7159 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -32.7283 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) 169.5366 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -156.6821 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 45.5828 -DE/DX = 0.0 ! ! D35 D(14,5,6,1) 87.9798 -DE/DX = 0.0 ! ! D36 D(14,5,6,12) -69.7552 -DE/DX = 0.0 ! ! D37 D(4,10,18,17) 4.4234 -DE/DX = 0.0 ! ! D38 D(4,10,18,21) -104.5916 -DE/DX = 0.0 ! ! D39 D(4,10,18,23) 139.2701 -DE/DX = 0.0 ! ! D40 D(21,15,16,17) 0.6937 -DE/DX = 0.0 ! ! D41 D(21,15,16,19) 153.8712 -DE/DX = 0.0 ! ! D42 D(22,15,16,17) -179.1146 -DE/DX = 0.0 ! ! D43 D(22,15,16,19) -25.9371 -DE/DX = 0.0 ! ! D44 D(16,15,21,18) -1.0091 -DE/DX = 0.0 ! ! D45 D(22,15,21,18) 178.8396 -DE/DX = 0.0 ! ! D46 D(15,16,17,18) -0.1117 -DE/DX = 0.0 ! ! D47 D(15,16,17,20) 151.025 -DE/DX = 0.0 ! ! D48 D(19,16,17,18) -151.3664 -DE/DX = 0.0 ! ! D49 D(19,16,17,20) -0.2297 -DE/DX = 0.0 ! ! D50 D(16,17,18,10) -89.7171 -DE/DX = 0.0 ! ! D51 D(16,17,18,21) -0.5049 -DE/DX = 0.0 ! ! D52 D(16,17,18,23) 179.3866 -DE/DX = 0.0 ! ! D53 D(20,17,18,10) 117.218 -DE/DX = 0.0 ! ! D54 D(20,17,18,21) -153.5699 -DE/DX = 0.0 ! ! D55 D(20,17,18,23) 26.3216 -DE/DX = 0.0 ! ! D56 D(10,18,21,15) 92.9559 -DE/DX = 0.0 ! ! D57 D(17,18,21,15) 0.9393 -DE/DX = 0.0 ! ! D58 D(23,18,21,15) -178.975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177849 0.694842 -1.371369 2 6 0 -1.174005 -0.701619 -1.341188 3 6 0 -0.005969 -1.346905 -0.936606 4 6 0 1.318659 -0.755720 -1.275939 5 6 0 1.314854 0.766101 -1.305134 6 6 0 -0.013930 1.363445 -0.993732 7 1 0 -2.116298 1.245258 -1.530206 8 1 0 -2.109465 -1.263550 -1.475388 9 1 0 -0.009557 -2.428488 -0.724214 10 1 0 2.104020 -1.125382 -0.561942 11 1 0 2.095613 1.166399 -0.602555 12 1 0 -0.024131 2.453039 -0.827394 13 1 0 1.608228 -1.143924 -2.292679 14 1 0 1.607128 1.116721 -2.334636 15 6 0 1.103409 1.211589 1.597961 16 6 0 -0.215302 0.756219 1.080187 17 6 0 -0.205414 -0.653559 1.109974 18 6 0 1.120734 -1.067484 1.643661 19 1 0 -1.097075 1.394348 1.174411 20 1 0 -1.077994 -1.299115 1.234869 21 8 0 1.887759 0.083824 1.914189 22 8 0 1.620529 2.298777 1.798744 23 8 0 1.655388 -2.137717 1.885365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396793 0.000000 3 C 2.393962 1.394413 0.000000 4 C 2.888908 2.494104 1.489726 0.000000 5 C 2.494601 2.889623 2.518963 1.522105 0.000000 6 C 1.394399 2.393948 2.710963 2.519185 1.489785 7 H 1.099487 2.171168 3.394871 3.983401 3.471750 8 H 2.171181 1.099482 2.173000 3.471268 3.984272 9 H 3.396897 2.172251 1.102246 2.206062 3.506697 10 H 3.839148 3.395917 2.154414 1.123937 2.180097 11 H 3.395438 3.837378 3.293165 2.179827 1.124029 12 H 2.172149 3.396772 3.801556 3.507194 2.206100 13 H 3.462961 2.973515 2.117963 1.126194 2.170140 14 H 2.976905 3.468141 3.259758 2.170275 1.126159 15 C 3.779959 4.181576 3.768374 3.489403 2.944678 16 C 2.634462 2.984537 2.921370 3.192228 2.833943 17 C 2.986784 2.636033 2.170022 2.832986 3.187381 18 C 4.180872 3.782725 2.829366 2.942861 3.477802 19 H 2.641369 3.275245 3.627861 4.057434 3.515713 20 H 3.283035 2.646184 2.422153 3.513314 4.054930 21 O 4.534996 4.537488 3.709478 3.347481 3.340324 22 O 4.522515 5.164394 4.839280 4.344508 3.475139 23 O 5.163037 4.525317 3.368830 3.466575 4.327517 6 7 8 9 10 6 C 0.000000 7 H 2.172953 0.000000 8 H 3.394755 2.509415 0.000000 9 H 3.801501 4.310961 2.516139 0.000000 10 H 3.296424 4.936451 4.313575 2.488298 0.000000 11 H 2.154534 4.313577 4.934488 4.167703 2.292156 12 H 1.102265 2.515918 4.310632 4.882639 4.171881 13 H 3.256618 4.490172 3.808348 2.593726 1.800445 14 H 2.118189 3.811499 4.496338 4.216116 2.901099 15 C 2.826372 4.489217 5.088649 4.458851 3.335841 16 C 2.170349 3.266052 3.768061 3.666136 3.408264 17 C 2.920710 3.771940 3.268271 2.559878 2.889880 18 C 3.762010 5.089261 4.494563 2.955794 2.415551 19 H 2.423840 2.894131 3.887260 4.404719 4.428428 20 H 3.631545 3.898403 2.900119 2.501009 3.658405 21 O 3.702682 5.407888 5.411326 4.107638 2.764087 22 O 3.368118 5.114262 6.109252 5.600851 4.187059 23 O 4.830523 6.110340 5.121811 3.109099 2.686150 11 12 13 14 15 11 H 0.000000 12 H 2.489842 0.000000 13 H 2.903731 4.213051 0.000000 14 H 1.800331 2.592013 2.261035 0.000000 15 C 2.414287 2.948710 4.576063 3.965861 0.000000 16 C 2.887940 2.560197 4.279255 3.887445 1.488103 17 C 3.397018 3.665680 3.886875 4.276042 2.330221 18 C 3.314530 4.450945 3.967148 4.564447 2.279597 19 H 3.660987 2.505844 5.077617 4.438829 2.248316 20 H 4.418899 4.409333 4.436605 5.078141 3.345743 21 O 2.747576 4.096923 4.391269 4.381569 1.409630 22 O 2.697077 3.102466 5.347156 4.299100 1.220535 23 O 4.159414 5.590607 4.294869 5.329363 3.406630 16 17 18 19 20 16 C 0.000000 17 C 1.410128 0.000000 18 C 2.329890 1.488229 0.000000 19 H 1.092525 2.234533 3.346564 0.000000 20 H 2.234405 1.092583 2.248371 2.694210 0.000000 21 O 2.360199 2.360481 1.409618 3.342750 3.342109 22 O 2.503215 3.539034 3.406693 2.931408 4.532638 23 O 3.538737 2.503306 1.220522 4.533982 2.932197 21 22 23 21 O 0.000000 22 O 2.234000 0.000000 23 O 2.233847 4.437476 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303793 -0.710014 -0.658436 2 6 0 -2.309851 0.686741 -0.666810 3 6 0 -1.376554 1.352654 0.126855 4 6 0 -0.969535 0.767515 1.434995 5 6 0 -0.959570 -0.754539 1.442544 6 6 0 -1.363809 -1.358237 0.141930 7 1 0 -2.910523 -1.273297 -1.381943 8 1 0 -2.920935 1.236049 -1.397356 9 1 0 -1.222767 2.438600 0.017231 10 1 0 0.038031 1.160890 1.740446 11 1 0 0.054529 -1.131195 1.747790 12 1 0 -1.200186 -2.443912 0.044330 13 1 0 -1.700283 1.135933 2.208680 14 1 0 -1.681924 -1.124981 2.223064 15 6 0 1.428258 -1.137501 -0.237559 16 6 0 0.293598 -0.707129 -1.098824 17 6 0 0.289996 0.702991 -1.101780 18 6 0 1.421025 1.142083 -0.239923 19 1 0 -0.065059 -1.351901 -1.904581 20 1 0 -0.068804 1.342296 -1.911897 21 8 0 2.076275 0.004899 0.274355 22 8 0 1.893320 -2.214665 0.098802 23 8 0 1.877822 2.222783 0.096379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201400 0.8812038 0.6756115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55562 -1.45664 -1.44459 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18110 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83229 -0.81030 -0.67969 -0.66427 -0.65441 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58326 -0.57025 Alpha occ. eigenvalues -- -0.55534 -0.54830 -0.54276 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46963 -0.45544 -0.45524 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03386 0.05260 0.06311 Alpha virt. eigenvalues -- 0.06702 0.09312 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15769 Alpha virt. eigenvalues -- 0.15897 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148806 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080654 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151543 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151533 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080864 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859917 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861932 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892398 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892533 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861846 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897174 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897042 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677285 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205173 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205166 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677283 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829355 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829352 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264538 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263250 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263303 Mulliken atomic charges: 1 1 C -0.148806 2 C -0.149134 3 C -0.080654 4 C -0.151543 5 C -0.151533 6 C -0.080864 7 H 0.140080 8 H 0.140083 9 H 0.138068 10 H 0.107602 11 H 0.107467 12 H 0.138154 13 H 0.102826 14 H 0.102958 15 C 0.322715 16 C -0.205173 17 C -0.205166 18 C 0.322717 19 H 0.170645 20 H 0.170648 21 O -0.264538 22 O -0.263250 23 O -0.263303 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008726 2 C -0.009050 3 C 0.057413 4 C 0.058885 5 C 0.058892 6 C 0.057290 15 C 0.322715 16 C -0.034528 17 C -0.034518 18 C 0.322717 21 O -0.264538 22 O -0.263250 23 O -0.263303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2713 Y= -0.0151 Z= -1.7787 Tot= 5.5633 N-N= 4.705901561022D+02 E-N=-8.433307362245D+02 KE=-4.715116663990D+01 1|1|UNPC-CHWS-267|FTS|RAM1|ZDO|C10H10O3|RAM209|20-Mar-2012|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||cyclohexadiene manh TS A 1 opt freq||0,1|C,-1.177849189,0.6948424618,-1.3713694156|C,-1.1740052 113,-0.7016187158,-1.3411879334|C,-0.0059690573,-1.3469046296,-0.93660 64768|C,1.3186585598,-0.7557201013,-1.275938607|C,1.3148538824,0.76610 05514,-1.3051343752|C,-0.0139298512,1.36344494,-0.993731773|H,-2.11629 75452,1.2452576023,-1.5302058911|H,-2.1094647562,-1.2635495174,-1.4753 884499|H,-0.0095567822,-2.4284877886,-0.724214358|H,2.1040201708,-1.12 53819885,-0.5619420208|H,2.0956132947,1.1663987715,-0.6025553523|H,-0. 0241310135,2.4530392085,-0.8273935541|H,1.6082281368,-1.14392393,-2.29 26785597|H,1.6071275951,1.1167211731,-2.3346363077|C,1.1034093867,1.21 1588757,1.5979607423|C,-0.2153018718,0.7562188439,1.0801868605|C,-0.20 54143377,-0.6535594937,1.1099735038|C,1.1207341242,-1.0674841911,1.643 6607128|H,-1.0970748367,1.3943480917,1.1744109591|H,-1.0779942218,-1.2 991154705,1.2348685988|O,1.8877588256,0.0838242298,1.9141894924|O,1.62 05286675,2.2987770679,1.798743516|O,1.65538842,-2.1377169225,1.8853648 988||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0504187|RMSD=6.076e-009| RMSF=2.582e-005|Dipole=-1.6692593,-0.0424424,-1.4150861|PG=C01 [X(C10H 10O3)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 16:24:32 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ---------------------------------- cyclohexadiene manh TS A1 opt freq ---------------------------------- Redundant internal coordinates taken from checkpoint file: \\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\2\eneanTSpotfreqram209.chk Charge = 0 Multiplicity = 1 C,0,-1.177849189,0.6948424618,-1.3713694156 C,0,-1.1740052113,-0.7016187158,-1.3411879334 C,0,-0.0059690573,-1.3469046296,-0.9366064768 C,0,1.3186585598,-0.7557201013,-1.275938607 C,0,1.3148538824,0.7661005514,-1.3051343752 C,0,-0.0139298512,1.36344494,-0.993731773 H,0,-2.1162975452,1.2452576023,-1.5302058911 H,0,-2.1094647562,-1.2635495174,-1.4753884499 H,0,-0.0095567822,-2.4284877886,-0.724214358 H,0,2.1040201708,-1.1253819885,-0.5619420208 H,0,2.0956132947,1.1663987715,-0.6025553523 H,0,-0.0241310135,2.4530392085,-0.8273935541 H,0,1.6082281368,-1.14392393,-2.2926785597 H,0,1.6071275951,1.1167211731,-2.3346363077 C,0,1.1034093867,1.211588757,1.5979607423 C,0,-0.2153018718,0.7562188439,1.0801868605 C,0,-0.2054143377,-0.6535594937,1.1099735038 C,0,1.1207341242,-1.0674841911,1.6436607128 H,0,-1.0970748367,1.3943480917,1.1744109591 H,0,-1.0779942218,-1.2991154705,1.2348685988 O,0,1.8877588256,0.0838242298,1.9141894924 O,0,1.6205286675,2.2987770679,1.798743516 O,0,1.65538842,-2.1377169225,1.8853648988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.6414 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.6462 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4897 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1239 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4898 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.124 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.4156 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4881 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0925 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1141 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3953 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7664 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1142 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3969 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.77 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6755 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4823 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.8609 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.5103 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.2488 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 107.3062 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 110.0457 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.1453 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 106.2891 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.5223 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 110.0193 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.1577 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.2487 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 107.3215 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 106.2755 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.7118 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.4724 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.8584 calculate D2E/DX2 analytically ! ! A25 A(4,10,18) 106.7219 calculate D2E/DX2 analytically ! ! A26 A(16,15,21) 109.0456 calculate D2E/DX2 analytically ! ! A27 A(16,15,22) 134.8512 calculate D2E/DX2 analytically ! ! A28 A(21,15,22) 116.103 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 106.9998 calculate D2E/DX2 analytically ! ! A30 A(15,16,19) 120.4297 calculate D2E/DX2 analytically ! ! A31 A(17,16,19) 125.9996 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 106.9709 calculate D2E/DX2 analytically ! ! A33 A(16,17,20) 125.9813 calculate D2E/DX2 analytically ! ! A34 A(18,17,20) 120.4199 calculate D2E/DX2 analytically ! ! A35 A(10,18,17) 92.4049 calculate D2E/DX2 analytically ! ! A36 A(10,18,21) 88.4708 calculate D2E/DX2 analytically ! ! A37 A(10,18,23) 88.9393 calculate D2E/DX2 analytically ! ! A38 A(17,18,21) 109.0585 calculate D2E/DX2 analytically ! ! A39 A(17,18,23) 134.8495 calculate D2E/DX2 analytically ! ! A40 A(21,18,23) 116.092 calculate D2E/DX2 analytically ! ! A41 A(15,21,18) 107.9155 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0716 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.289 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.3967 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0362 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.3627 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -168.9404 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -155.3495 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 1.3473 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -34.3717 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 168.9981 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 155.3053 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -1.3249 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 33.0462 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 157.026 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -87.6283 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -169.2802 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -45.3004 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 70.0452 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.2207 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 123.8578 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -119.8886 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -124.3109 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -0.2324 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 116.0213 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 119.4113 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -116.5102 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) -0.2566 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,18) -42.7313 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,18) 83.228 calculate D2E/DX2 analytically ! ! D30 D(13,4,10,18) -158.7159 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -32.7283 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) 169.5366 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -156.6821 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 45.5828 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,1) 87.9798 calculate D2E/DX2 analytically ! ! D36 D(14,5,6,12) -69.7552 calculate D2E/DX2 analytically ! ! D37 D(4,10,18,17) 4.4234 calculate D2E/DX2 analytically ! ! D38 D(4,10,18,21) -104.5916 calculate D2E/DX2 analytically ! ! D39 D(4,10,18,23) 139.2701 calculate D2E/DX2 analytically ! ! D40 D(21,15,16,17) 0.6937 calculate D2E/DX2 analytically ! ! D41 D(21,15,16,19) 153.8712 calculate D2E/DX2 analytically ! ! D42 D(22,15,16,17) -179.1146 calculate D2E/DX2 analytically ! ! D43 D(22,15,16,19) -25.9371 calculate D2E/DX2 analytically ! ! D44 D(16,15,21,18) -1.0091 calculate D2E/DX2 analytically ! ! D45 D(22,15,21,18) 178.8396 calculate D2E/DX2 analytically ! ! D46 D(15,16,17,18) -0.1117 calculate D2E/DX2 analytically ! ! D47 D(15,16,17,20) 151.025 calculate D2E/DX2 analytically ! ! D48 D(19,16,17,18) -151.3664 calculate D2E/DX2 analytically ! ! D49 D(19,16,17,20) -0.2297 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,10) -89.7171 calculate D2E/DX2 analytically ! ! D51 D(16,17,18,21) -0.5049 calculate D2E/DX2 analytically ! ! D52 D(16,17,18,23) 179.3866 calculate D2E/DX2 analytically ! ! D53 D(20,17,18,10) 117.218 calculate D2E/DX2 analytically ! ! D54 D(20,17,18,21) -153.5699 calculate D2E/DX2 analytically ! ! D55 D(20,17,18,23) 26.3216 calculate D2E/DX2 analytically ! ! D56 D(10,18,21,15) 92.9559 calculate D2E/DX2 analytically ! ! D57 D(17,18,21,15) 0.9393 calculate D2E/DX2 analytically ! ! D58 D(23,18,21,15) -178.975 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177849 0.694842 -1.371369 2 6 0 -1.174005 -0.701619 -1.341188 3 6 0 -0.005969 -1.346905 -0.936606 4 6 0 1.318659 -0.755720 -1.275939 5 6 0 1.314854 0.766101 -1.305134 6 6 0 -0.013930 1.363445 -0.993732 7 1 0 -2.116298 1.245258 -1.530206 8 1 0 -2.109465 -1.263550 -1.475388 9 1 0 -0.009557 -2.428488 -0.724214 10 1 0 2.104020 -1.125382 -0.561942 11 1 0 2.095613 1.166399 -0.602555 12 1 0 -0.024131 2.453039 -0.827394 13 1 0 1.608228 -1.143924 -2.292679 14 1 0 1.607128 1.116721 -2.334636 15 6 0 1.103409 1.211589 1.597961 16 6 0 -0.215302 0.756219 1.080187 17 6 0 -0.205414 -0.653559 1.109974 18 6 0 1.120734 -1.067484 1.643661 19 1 0 -1.097075 1.394348 1.174411 20 1 0 -1.077994 -1.299115 1.234869 21 8 0 1.887759 0.083824 1.914189 22 8 0 1.620529 2.298777 1.798744 23 8 0 1.655388 -2.137717 1.885365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396793 0.000000 3 C 2.393962 1.394413 0.000000 4 C 2.888908 2.494104 1.489726 0.000000 5 C 2.494601 2.889623 2.518963 1.522105 0.000000 6 C 1.394399 2.393948 2.710963 2.519185 1.489785 7 H 1.099487 2.171168 3.394871 3.983401 3.471750 8 H 2.171181 1.099482 2.173000 3.471268 3.984272 9 H 3.396897 2.172251 1.102246 2.206062 3.506697 10 H 3.839148 3.395917 2.154414 1.123937 2.180097 11 H 3.395438 3.837378 3.293165 2.179827 1.124029 12 H 2.172149 3.396772 3.801556 3.507194 2.206100 13 H 3.462961 2.973515 2.117963 1.126194 2.170140 14 H 2.976905 3.468141 3.259758 2.170275 1.126159 15 C 3.779959 4.181576 3.768374 3.489403 2.944678 16 C 2.634462 2.984537 2.921370 3.192228 2.833943 17 C 2.986784 2.636033 2.170022 2.832986 3.187381 18 C 4.180872 3.782725 2.829366 2.942861 3.477802 19 H 2.641369 3.275245 3.627861 4.057434 3.515713 20 H 3.283035 2.646184 2.422153 3.513314 4.054930 21 O 4.534996 4.537488 3.709478 3.347481 3.340324 22 O 4.522515 5.164394 4.839280 4.344508 3.475139 23 O 5.163037 4.525317 3.368830 3.466575 4.327517 6 7 8 9 10 6 C 0.000000 7 H 2.172953 0.000000 8 H 3.394755 2.509415 0.000000 9 H 3.801501 4.310961 2.516139 0.000000 10 H 3.296424 4.936451 4.313575 2.488298 0.000000 11 H 2.154534 4.313577 4.934488 4.167703 2.292156 12 H 1.102265 2.515918 4.310632 4.882639 4.171881 13 H 3.256618 4.490172 3.808348 2.593726 1.800445 14 H 2.118189 3.811499 4.496338 4.216116 2.901099 15 C 2.826372 4.489217 5.088649 4.458851 3.335841 16 C 2.170349 3.266052 3.768061 3.666136 3.408264 17 C 2.920710 3.771940 3.268271 2.559878 2.889880 18 C 3.762010 5.089261 4.494563 2.955794 2.415551 19 H 2.423840 2.894131 3.887260 4.404719 4.428428 20 H 3.631545 3.898403 2.900119 2.501009 3.658405 21 O 3.702682 5.407888 5.411326 4.107638 2.764087 22 O 3.368118 5.114262 6.109252 5.600851 4.187059 23 O 4.830523 6.110340 5.121811 3.109099 2.686150 11 12 13 14 15 11 H 0.000000 12 H 2.489842 0.000000 13 H 2.903731 4.213051 0.000000 14 H 1.800331 2.592013 2.261035 0.000000 15 C 2.414287 2.948710 4.576063 3.965861 0.000000 16 C 2.887940 2.560197 4.279255 3.887445 1.488103 17 C 3.397018 3.665680 3.886875 4.276042 2.330221 18 C 3.314530 4.450945 3.967148 4.564447 2.279597 19 H 3.660987 2.505844 5.077617 4.438829 2.248316 20 H 4.418899 4.409333 4.436605 5.078141 3.345743 21 O 2.747576 4.096923 4.391269 4.381569 1.409630 22 O 2.697077 3.102466 5.347156 4.299100 1.220535 23 O 4.159414 5.590607 4.294869 5.329363 3.406630 16 17 18 19 20 16 C 0.000000 17 C 1.410128 0.000000 18 C 2.329890 1.488229 0.000000 19 H 1.092525 2.234533 3.346564 0.000000 20 H 2.234405 1.092583 2.248371 2.694210 0.000000 21 O 2.360199 2.360481 1.409618 3.342750 3.342109 22 O 2.503215 3.539034 3.406693 2.931408 4.532638 23 O 3.538737 2.503306 1.220522 4.533982 2.932197 21 22 23 21 O 0.000000 22 O 2.234000 0.000000 23 O 2.233847 4.437476 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303793 -0.710014 -0.658436 2 6 0 -2.309851 0.686741 -0.666810 3 6 0 -1.376554 1.352654 0.126855 4 6 0 -0.969535 0.767515 1.434995 5 6 0 -0.959570 -0.754539 1.442544 6 6 0 -1.363809 -1.358237 0.141930 7 1 0 -2.910523 -1.273297 -1.381943 8 1 0 -2.920935 1.236049 -1.397356 9 1 0 -1.222767 2.438600 0.017231 10 1 0 0.038031 1.160890 1.740446 11 1 0 0.054529 -1.131195 1.747790 12 1 0 -1.200186 -2.443912 0.044330 13 1 0 -1.700283 1.135933 2.208680 14 1 0 -1.681924 -1.124981 2.223064 15 6 0 1.428258 -1.137501 -0.237559 16 6 0 0.293598 -0.707129 -1.098824 17 6 0 0.289996 0.702991 -1.101780 18 6 0 1.421025 1.142083 -0.239923 19 1 0 -0.065059 -1.351901 -1.904581 20 1 0 -0.068804 1.342296 -1.911897 21 8 0 2.076275 0.004899 0.274355 22 8 0 1.893320 -2.214665 0.098802 23 8 0 1.877822 2.222783 0.096379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201400 0.8812038 0.6756115 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5901561022 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\2\eneanTSpotfreqram209.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504186818131E-01 A.U. after 2 cycles Convg = 0.1219D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.22D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.84D-07 Max=2.06D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.38D-08 Max=6.36D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.39D-08 Max=1.53D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55562 -1.45664 -1.44459 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18110 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83229 -0.81030 -0.67969 -0.66427 -0.65441 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58326 -0.57025 Alpha occ. eigenvalues -- -0.55534 -0.54830 -0.54276 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46963 -0.45544 -0.45524 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03386 0.05260 0.06311 Alpha virt. eigenvalues -- 0.06702 0.09312 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15769 Alpha virt. eigenvalues -- 0.15897 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148806 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080654 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151543 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151533 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080864 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859917 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861932 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892398 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892533 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861846 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897174 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897042 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677285 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205173 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205166 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677283 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829355 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829352 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264538 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263250 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263303 Mulliken atomic charges: 1 1 C -0.148806 2 C -0.149134 3 C -0.080654 4 C -0.151543 5 C -0.151533 6 C -0.080864 7 H 0.140080 8 H 0.140083 9 H 0.138068 10 H 0.107602 11 H 0.107467 12 H 0.138154 13 H 0.102826 14 H 0.102958 15 C 0.322715 16 C -0.205173 17 C -0.205166 18 C 0.322717 19 H 0.170645 20 H 0.170648 21 O -0.264538 22 O -0.263250 23 O -0.263303 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008726 2 C -0.009050 3 C 0.057413 4 C 0.058885 5 C 0.058892 6 C 0.057290 15 C 0.322715 16 C -0.034528 17 C -0.034518 18 C 0.322717 21 O -0.264538 22 O -0.263250 23 O -0.263303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.156563 2 C -0.157450 3 C -0.119231 4 C -0.063054 5 C -0.063368 6 C -0.119664 7 H 0.140649 8 H 0.140674 9 H 0.098340 10 H 0.057250 11 H 0.057073 12 H 0.098361 13 H 0.058040 14 H 0.058226 15 C 1.155503 16 C -0.136432 17 C -0.136034 18 C 1.154461 19 H 0.094586 20 H 0.094482 21 O -0.819568 22 O -0.718405 23 O -0.717896 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015914 2 C -0.016776 3 C -0.020891 4 C 0.052237 5 C 0.051931 6 C -0.021303 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.155503 16 C -0.041845 17 C -0.041552 18 C 1.154461 19 H 0.000000 20 H 0.000000 21 O -0.819568 22 O -0.718405 23 O -0.717896 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2713 Y= -0.0151 Z= -1.7787 Tot= 5.5633 N-N= 4.705901561022D+02 E-N=-8.433307362194D+02 KE=-4.715116663840D+01 Exact polarizability: 112.803 -0.080 122.729 7.060 -0.082 70.256 Approx polarizability: 87.620 -0.117 117.861 8.092 -0.123 51.674 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 --- -812.4169 -3.2308 -2.9890 -0.1596 -0.0041 0.4312 Low frequencies --- 1.8342 60.8795 123.9043 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -812.4169 60.8794 123.9043 Red. masses -- 7.0439 4.4890 7.1663 Frc consts -- 2.7392 0.0098 0.0648 IR Inten -- 96.7046 0.5535 0.0424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.09 0.07 -0.08 0.15 0.02 2 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 3 6 0.32 -0.07 -0.15 -0.10 0.04 -0.12 0.15 0.06 -0.03 4 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 5 6 0.00 0.00 0.00 0.09 0.19 0.05 -0.05 0.04 0.00 6 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 7 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 8 1 -0.18 0.05 0.18 -0.07 -0.21 -0.13 0.15 0.21 -0.04 9 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 10 1 -0.02 -0.01 0.08 -0.17 0.33 -0.02 0.04 -0.01 0.06 11 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 12 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 13 1 -0.07 0.03 -0.08 -0.19 0.14 -0.12 0.01 0.09 -0.05 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 16 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 17 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 19 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.12 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.3766 167.5835 219.0650 Red. masses -- 8.3896 14.3704 4.4628 Frc consts -- 0.0960 0.2378 0.1262 IR Inten -- 4.1456 0.3608 0.2197 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 2 6 0.10 0.00 0.05 0.05 0.00 0.03 0.09 -0.09 -0.07 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.20 -0.11 -0.15 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.09 5 6 0.24 0.00 -0.04 0.10 0.00 0.00 -0.14 -0.04 0.10 6 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.16 7 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 8 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 9 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 10 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.15 11 1 0.24 -0.01 -0.05 0.09 0.00 0.01 -0.22 -0.20 0.16 12 1 0.18 0.01 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 13 1 0.26 0.00 -0.02 0.10 0.00 0.00 0.23 0.18 -0.12 14 1 0.26 0.01 -0.02 0.09 0.01 0.00 -0.24 0.18 0.12 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 17 6 0.02 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 19 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 20 1 0.04 0.01 -0.20 0.06 0.00 -0.10 0.15 0.09 -0.07 21 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.30 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.9560 258.3099 359.6661 Red. masses -- 3.8323 1.9068 3.0043 Frc consts -- 0.1246 0.0750 0.2290 IR Inten -- 3.3591 0.1293 2.8115 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 2 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 3 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 4 6 -0.13 0.00 0.16 0.13 0.04 -0.03 -0.14 0.00 0.05 5 6 -0.12 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 6 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 7 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 0.00 0.24 8 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 9 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 10 1 -0.16 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 11 1 -0.15 0.01 0.26 -0.27 -0.12 0.29 -0.20 0.00 0.24 12 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 13 1 -0.23 0.01 0.05 0.40 0.21 0.14 -0.33 0.00 -0.12 14 1 -0.22 -0.02 0.06 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 15 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 19 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 20 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 21 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 -0.06 -0.02 -0.07 0.02 -0.01 -0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6113 446.6735 500.9081 Red. masses -- 11.0228 7.0440 2.1241 Frc consts -- 0.9909 0.8280 0.3140 IR Inten -- 19.5639 0.0295 0.0476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 3 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 4 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 5 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 6 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 7 1 -0.15 0.00 0.14 -0.14 -0.04 0.18 -0.42 -0.06 0.40 8 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 9 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 10 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 11 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 12 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.09 13 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 14 1 -0.10 0.00 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 15 6 0.13 0.02 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 16 6 0.16 0.02 0.11 -0.21 -0.02 0.29 0.00 0.01 -0.04 17 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 18 6 0.13 -0.01 0.12 0.13 0.07 -0.26 -0.01 -0.02 0.04 19 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 20 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 21 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 -0.30 -0.28 -0.25 -0.02 0.00 -0.15 0.02 0.01 0.03 23 8 -0.31 0.28 -0.25 0.03 -0.01 0.15 -0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.8934 581.9755 601.5091 Red. masses -- 6.2273 5.5735 5.5639 Frc consts -- 1.1297 1.1122 1.1861 IR Inten -- 17.4613 0.4701 1.3446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.01 -0.12 -0.18 -0.16 0.14 -0.02 0.16 2 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 3 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 4 6 0.02 0.05 0.05 0.04 0.21 0.21 -0.05 0.03 -0.18 5 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 6 6 -0.01 -0.01 -0.03 -0.10 -0.07 -0.12 0.04 -0.31 -0.04 7 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 8 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.02 -0.19 0.13 9 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 10 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 11 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 12 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 13 1 0.05 0.05 0.07 0.00 0.15 0.19 -0.22 -0.13 -0.24 14 1 -0.05 0.05 -0.08 0.01 0.14 -0.19 -0.22 0.13 -0.24 15 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 16 6 0.19 -0.14 0.01 -0.05 0.01 0.02 -0.04 0.01 0.04 17 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 18 6 -0.23 0.13 -0.06 0.08 -0.01 -0.03 -0.09 0.00 0.09 19 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 20 1 -0.34 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 21 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 22 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 23 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.2438 698.1267 734.5722 Red. masses -- 6.7850 12.1770 6.0721 Frc consts -- 1.8173 3.4967 1.9304 IR Inten -- 9.2729 0.8859 4.8215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 4 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 6 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 7 1 0.06 -0.07 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.04 8 1 0.07 0.06 -0.08 0.02 -0.01 -0.01 0.03 0.00 -0.03 9 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 10 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 11 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 12 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 13 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 14 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 15 6 -0.27 0.03 0.32 0.05 0.39 -0.05 -0.09 -0.06 0.30 16 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 17 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 18 6 -0.27 -0.03 0.32 0.06 -0.39 -0.05 0.09 -0.06 -0.30 19 1 0.29 -0.08 -0.12 0.02 -0.25 0.13 0.42 0.22 -0.16 20 1 0.29 0.08 -0.11 0.01 0.25 0.13 -0.42 0.22 0.16 21 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 22 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 23 8 0.05 -0.05 -0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5474 802.4450 819.9107 Red. masses -- 5.8288 1.1457 1.2137 Frc consts -- 2.0444 0.4347 0.4807 IR Inten -- 7.5720 72.1273 0.3696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 2 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 5 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 6 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 7 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.05 8 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.04 9 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 10 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 11 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.14 -0.27 0.31 12 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 13 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.31 -0.26 -0.24 14 1 0.05 -0.01 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 15 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 17 6 0.02 0.24 -0.24 -0.02 -0.01 0.03 -0.01 -0.01 0.02 18 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 1 -0.23 0.22 0.33 -0.14 0.00 0.09 -0.22 -0.04 0.16 20 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.6719 892.0371 971.0886 Red. masses -- 1.5099 1.1530 1.4841 Frc consts -- 0.6853 0.5406 0.8246 IR Inten -- 1.2859 13.6223 1.0225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 2 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 4 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 5 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 6 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 7 1 0.05 -0.01 -0.15 0.28 0.06 -0.28 0.25 0.03 -0.13 8 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 9 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 10 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 11 1 0.03 -0.02 -0.11 -0.03 -0.08 0.07 -0.02 0.02 0.05 12 1 0.51 0.18 -0.29 -0.24 -0.06 0.09 0.17 -0.01 -0.14 13 1 -0.13 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 14 1 0.14 -0.03 0.19 -0.06 0.08 -0.02 -0.11 0.00 -0.19 15 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 16 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 18 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.33 20 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.40 -0.16 -0.32 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.8171 984.8628 996.8923 Red. masses -- 1.3221 1.4598 2.0535 Frc consts -- 0.7433 0.8342 1.2024 IR Inten -- 0.0550 2.7278 0.1080 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.08 -0.07 2 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 3 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.00 4 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 5 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 6 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 7 1 -0.20 0.00 0.13 -0.41 -0.04 0.39 0.02 -0.11 -0.11 8 1 -0.20 0.00 0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 9 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 10 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 11 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.01 -0.10 0.18 12 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.29 13 1 -0.03 -0.15 0.07 -0.03 -0.01 -0.04 0.09 -0.13 0.13 14 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 15 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 18 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 19 1 0.25 0.17 -0.23 -0.24 -0.13 0.22 -0.28 -0.11 0.22 20 1 0.27 -0.17 -0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 21 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.2227 1063.8584 1068.9820 Red. masses -- 1.6386 2.0724 2.1162 Frc consts -- 1.0832 1.3819 1.4248 IR Inten -- 0.0499 1.9185 18.9706 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 2 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.03 3 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 4 6 0.13 0.00 0.02 0.03 0.15 0.12 -0.03 0.00 -0.02 5 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 6 6 0.06 0.03 -0.03 0.01 -0.07 -0.07 -0.01 -0.02 0.00 7 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 8 1 -0.13 -0.15 -0.07 -0.06 -0.15 -0.09 0.08 0.08 0.02 9 1 0.16 -0.03 -0.17 -0.31 0.08 -0.41 -0.06 0.00 0.06 10 1 0.01 -0.10 0.45 0.01 0.18 0.07 -0.01 0.07 -0.14 11 1 -0.01 -0.11 -0.45 0.02 -0.17 0.09 0.01 0.07 0.14 12 1 -0.17 -0.03 0.16 -0.30 -0.08 -0.41 0.06 0.00 -0.06 13 1 -0.21 -0.05 -0.24 0.04 0.18 0.08 0.03 0.04 0.02 14 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.04 0.03 -0.02 15 6 0.00 0.00 0.03 0.00 -0.01 0.01 0.03 -0.03 0.05 16 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.04 -0.08 17 6 0.00 0.00 0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 18 6 0.00 0.00 -0.03 0.00 0.01 0.01 -0.03 -0.03 -0.05 19 1 -0.23 0.03 0.04 -0.12 -0.18 0.15 -0.46 0.38 -0.23 20 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.39 0.23 21 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9084 1099.6210 1101.8682 Red. masses -- 1.1653 5.2996 1.6994 Frc consts -- 0.8246 3.7755 1.2157 IR Inten -- 3.2972 2.7927 9.3791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 0.02 0.05 0.00 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 3 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 4 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 5 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 6 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 7 1 0.01 0.00 -0.01 0.02 0.03 -0.02 0.15 -0.35 0.20 8 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.19 9 1 -0.13 0.01 -0.04 -0.16 0.00 -0.09 -0.15 0.11 -0.02 10 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 11 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.11 12 1 -0.12 -0.01 -0.04 -0.16 0.00 -0.09 0.14 0.11 0.01 13 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.16 0.27 14 1 0.00 -0.11 -0.04 0.00 -0.11 -0.04 -0.12 -0.17 -0.27 15 6 -0.03 0.00 0.00 -0.02 0.07 -0.04 0.00 -0.01 0.00 16 6 0.05 0.03 0.03 0.24 0.01 0.20 -0.04 -0.02 0.01 17 6 0.05 -0.03 0.03 0.23 -0.01 0.20 0.03 -0.02 -0.01 18 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 19 1 -0.32 0.55 -0.22 0.36 -0.21 0.33 0.11 0.09 -0.14 20 1 -0.32 -0.56 -0.22 0.35 0.21 0.33 -0.11 0.10 0.14 21 8 0.02 0.00 0.01 -0.24 0.00 -0.18 0.00 0.03 0.00 22 8 -0.01 0.03 -0.01 -0.07 0.13 -0.04 0.00 -0.01 0.00 23 8 -0.01 -0.03 -0.01 -0.07 -0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.5859 1167.4457 1182.3517 Red. masses -- 1.1603 1.1565 1.2250 Frc consts -- 0.9209 0.9287 1.0089 IR Inten -- 1.3464 3.2393 0.6760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 3 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 4 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 5 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 6 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 7 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 8 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 9 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.06 0.39 10 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 11 1 0.09 0.35 0.29 -0.07 -0.41 -0.07 -0.02 -0.08 0.01 12 1 0.12 -0.02 0.08 -0.07 0.00 -0.12 0.20 -0.05 0.38 13 1 -0.09 0.38 -0.29 -0.02 0.51 -0.18 0.05 -0.10 0.12 14 1 -0.09 -0.38 -0.29 0.01 0.51 0.17 0.05 0.10 0.12 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.09 -0.03 -0.01 -0.03 0.00 0.01 -0.08 0.03 0.02 20 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7089 1203.0679 1208.3001 Red. masses -- 1.4719 1.5015 2.0377 Frc consts -- 1.2461 1.2804 1.7528 IR Inten -- 91.1871 0.8631 163.5667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.00 -0.01 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 3 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 4 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 5 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 6 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 7 1 0.12 -0.27 0.10 -0.21 0.55 -0.10 -0.10 0.25 -0.09 8 1 -0.11 -0.27 -0.09 -0.21 -0.56 -0.10 0.10 0.26 0.09 9 1 0.31 0.01 0.47 -0.11 -0.11 -0.21 -0.25 -0.02 -0.42 10 1 -0.04 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 11 1 0.03 0.18 0.05 0.01 0.06 -0.04 -0.03 -0.19 -0.07 12 1 -0.31 0.00 -0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 13 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 14 1 0.00 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 15 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 16 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 17 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 6 0.05 -0.06 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 19 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 20 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 21 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7338 1304.0343 1335.8812 Red. masses -- 1.1073 2.6369 1.3208 Frc consts -- 1.0075 2.6420 1.3887 IR Inten -- 3.2122 0.0578 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 2 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 3 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 4 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 5 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 6 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 7 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.19 0.39 -0.14 8 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 9 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31 10 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.06 -0.23 0.16 11 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 12 1 0.12 0.02 0.23 0.03 0.00 0.00 -0.20 0.01 -0.31 13 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.13 14 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.01 -0.22 -0.12 15 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 17 6 -0.01 -0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 19 1 0.05 0.00 -0.02 0.22 -0.57 0.21 0.02 -0.03 0.00 20 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5872 1401.7120 1409.3613 Red. masses -- 8.1446 1.1169 3.5104 Frc consts -- 9.2927 1.2930 4.1082 IR Inten -- 220.3516 5.4250 1.5023 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 2 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 3 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 4 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 5 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.30 -0.12 6 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 7 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.00 8 1 0.00 0.00 0.01 0.03 0.06 0.02 -0.04 -0.11 0.01 9 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 10 1 -0.06 0.04 0.12 -0.23 0.25 0.39 0.05 -0.27 0.26 11 1 -0.07 -0.05 0.14 0.22 0.24 -0.40 0.05 0.28 0.26 12 1 -0.01 0.00 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 13 1 0.10 0.07 0.05 0.35 0.26 0.19 0.07 -0.19 0.18 14 1 0.11 -0.08 0.06 -0.35 0.25 -0.19 0.07 0.19 0.18 15 6 0.33 0.22 0.26 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.12 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.01 0.00 0.00 19 1 -0.23 0.25 -0.20 0.00 0.01 -0.01 0.01 0.01 -0.02 20 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 21 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.3724 1442.4113 1470.6442 Red. masses -- 1.1203 2.2866 6.0512 Frc consts -- 1.3223 2.8029 7.7109 IR Inten -- 3.2819 2.8578 95.5472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 2 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 3 6 0.00 -0.01 0.00 0.02 -0.07 0.08 -0.02 -0.06 -0.18 4 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 5 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.00 0.06 6 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 7 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 8 1 0.01 0.00 0.01 -0.11 -0.24 -0.07 -0.01 0.06 0.06 9 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 10 1 -0.23 0.23 0.40 -0.01 -0.33 0.32 0.03 -0.11 0.08 11 1 -0.23 -0.23 0.41 0.02 -0.33 -0.32 0.02 0.11 0.08 12 1 0.00 0.01 -0.01 0.05 -0.07 0.03 -0.13 0.01 0.11 13 1 0.35 0.26 0.19 0.15 -0.27 0.24 0.04 -0.19 0.17 14 1 0.36 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.16 15 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.04 18 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 19 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 20 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 21 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.0918 1665.5727 1691.6851 Red. masses -- 4.5781 9.5854 8.3902 Frc consts -- 6.4310 15.6670 14.1468 IR Inten -- 1.9068 14.3035 17.1203 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.24 0.08 -0.14 0.43 -0.12 0.25 -0.18 0.23 2 6 0.09 -0.23 0.09 -0.14 -0.44 -0.11 -0.25 -0.19 -0.23 3 6 -0.17 -0.01 -0.22 0.11 0.13 0.16 0.26 0.14 0.30 4 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 5 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 6 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 7 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 8 1 0.26 0.16 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 9 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 10 1 0.03 -0.12 0.13 0.00 0.08 -0.11 0.01 0.04 -0.15 11 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 12 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 13 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 14 1 0.00 0.08 0.05 -0.04 -0.09 -0.08 0.03 0.01 0.04 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 16 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 -0.01 0.01 17 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 19 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 20 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6933 2176.0702 2980.7775 Red. masses -- 13.1566 12.8708 1.0869 Frc consts -- 34.1421 35.9088 5.6899 IR Inten -- 632.2837 202.4547 0.0442 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.39 0.16 0.14 11 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 14 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.33 -0.18 0.39 15 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 18 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 0.13 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4430 3072.0601 3073.3157 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8270 5.8524 IR Inten -- 17.1089 11.6530 4.7772 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 -0.06 0.00 0.02 -0.01 -0.02 -0.03 -0.02 -0.03 -0.03 5 6 -0.06 0.00 0.02 -0.02 0.02 -0.04 0.01 -0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.38 0.16 0.13 0.45 0.17 0.12 0.54 0.20 0.15 11 1 0.38 -0.16 0.13 0.55 -0.19 0.15 -0.44 0.15 -0.12 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.35 -0.19 -0.39 -0.27 0.12 0.26 -0.33 0.15 0.33 14 1 0.34 0.19 -0.39 -0.33 -0.15 0.33 0.27 0.13 -0.28 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1612 3166.3396 3186.6726 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3682 6.3680 6.4458 IR Inten -- 57.5130 4.8720 32.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 7 1 -0.06 -0.06 -0.08 0.08 0.07 0.09 0.39 0.36 0.46 8 1 0.06 -0.05 0.07 0.09 -0.08 0.10 -0.39 0.35 -0.46 9 1 0.09 0.64 -0.07 0.11 0.72 -0.08 0.02 0.11 -0.01 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.11 0.73 0.07 0.10 -0.63 -0.06 -0.02 0.11 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8698 3224.6722 3230.7844 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6205 6.6855 IR Inten -- 59.2781 46.4111 82.7606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 8 1 0.39 -0.35 0.46 0.00 0.00 0.00 0.01 -0.01 0.01 9 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.03 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 -0.02 -0.23 -0.40 -0.50 0.24 0.43 0.54 20 1 -0.01 0.02 -0.02 0.25 -0.43 0.54 0.22 -0.40 0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.126302048.040752671.27063 X 1.00000 -0.00009 0.00258 Y 0.00009 1.00000 0.00015 Z -0.00258 -0.00015 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04229 0.03242 Rotational constants (GHZ): 1.22014 0.88120 0.67561 1 imaginary frequencies ignored. Zero-point vibrational energy 486523.6 (Joules/Mol) 116.28193 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.59 178.27 200.53 241.11 315.19 (Kelvin) 338.05 371.65 517.48 562.00 642.66 720.69 798.37 837.33 865.44 970.09 1004.45 1056.88 1110.08 1154.54 1179.67 1262.77 1283.44 1397.18 1405.42 1417.00 1434.30 1523.98 1530.65 1538.02 1576.77 1582.11 1585.34 1669.82 1679.69 1701.14 1724.67 1730.94 1738.47 1788.01 1876.21 1922.03 2002.18 2016.75 2027.75 2036.40 2075.31 2115.93 2221.60 2396.38 2433.95 3019.55 3130.88 4288.67 4321.28 4420.00 4421.81 4553.96 4555.65 4584.91 4599.58 4639.58 4648.37 Zero-point correction= 0.185307 (Hartree/Particle) Thermal correction to Energy= 0.195306 Thermal correction to Enthalpy= 0.196250 Thermal correction to Gibbs Free Energy= 0.149548 Sum of electronic and zero-point Energies= 0.134888 Sum of electronic and thermal Energies= 0.144887 Sum of electronic and thermal Enthalpies= 0.145831 Sum of electronic and thermal Free Energies= 0.099129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.556 39.238 98.292 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.471 Vibrational 120.779 33.276 26.383 Vibration 1 0.597 1.973 4.428 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.812 Vibration 4 0.624 1.882 2.462 Vibration 5 0.647 1.812 1.967 Vibration 6 0.655 1.787 1.841 Vibration 7 0.667 1.749 1.673 Vibration 8 0.734 1.555 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.163280D-68 -68.787068 -158.388077 Total V=0 0.280594D+17 16.448078 37.873100 Vib (Bot) 0.171688D-82 -82.765261 -190.574056 Vib (Bot) 1 0.339165D+01 0.530411 1.221316 Vib (Bot) 2 0.164780D+01 0.216905 0.499443 Vib (Bot) 3 0.145914D+01 0.164097 0.377847 Vib (Bot) 4 0.120348D+01 0.080440 0.185220 Vib (Bot) 5 0.903299D+00 -0.044169 -0.101702 Vib (Bot) 6 0.836444D+00 -0.077563 -0.178596 Vib (Bot) 7 0.752556D+00 -0.123461 -0.284279 Vib (Bot) 8 0.509727D+00 -0.292663 -0.673881 Vib (Bot) 9 0.459415D+00 -0.337795 -0.777802 Vib (Bot) 10 0.384955D+00 -0.414590 -0.954628 Vib (Bot) 11 0.327846D+00 -0.484330 -1.115212 Vib (Bot) 12 0.281486D+00 -0.550544 -1.267674 Vib (Bot) 13 0.261318D+00 -0.582831 -1.342018 Vib (Bot) 14 0.247857D+00 -0.605800 -1.394905 Vib (V=0) 0.295043D+03 2.469885 5.687121 Vib (V=0) 1 0.392831D+01 0.594205 1.368208 Vib (V=0) 2 0.222199D+01 0.346742 0.798404 Vib (V=0) 3 0.204243D+01 0.310147 0.714140 Vib (V=0) 4 0.180322D+01 0.256048 0.589572 Vib (V=0) 5 0.153245D+01 0.185386 0.426866 Vib (V=0) 6 0.147449D+01 0.168643 0.388315 Vib (V=0) 7 0.140352D+01 0.147217 0.338980 Vib (V=0) 8 0.121402D+01 0.084225 0.193935 Vib (V=0) 9 0.117902D+01 0.071519 0.164680 Vib (V=0) 10 0.113102D+01 0.053472 0.123123 Vib (V=0) 11 0.109790D+01 0.040562 0.093398 Vib (V=0) 12 0.107379D+01 0.030919 0.071194 Vib (V=0) 13 0.106417D+01 0.027011 0.062194 Vib (V=0) 14 0.105806D+01 0.024511 0.056439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101830D+07 6.007877 13.833649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007264 -0.000076965 0.000028932 2 6 0.000008064 0.000041066 -0.000001099 3 6 -0.000015480 0.000006636 -0.000006706 4 6 -0.000018971 0.000033758 -0.000088157 5 6 0.000007132 0.000001040 -0.000006784 6 6 -0.000015605 0.000005315 -0.000022654 7 1 0.000000580 0.000000828 -0.000001723 8 1 0.000002346 0.000003193 -0.000005467 9 1 -0.000000683 0.000001855 0.000001617 10 1 0.000039670 0.000014836 0.000015797 11 1 0.000002393 0.000008084 -0.000008185 12 1 0.000012790 -0.000001027 -0.000003158 13 1 0.000011715 -0.000009687 0.000008161 14 1 -0.000011853 -0.000007308 -0.000006364 15 6 0.000002187 -0.000003526 0.000039444 16 6 0.000011692 0.000011765 -0.000065169 17 6 -0.000019140 0.000033388 -0.000010748 18 6 -0.000004598 -0.000018255 -0.000026456 19 1 -0.000023311 -0.000003401 0.000069314 20 1 0.000000629 0.000002700 0.000014505 21 8 -0.000010432 0.000010144 0.000052219 22 8 0.000011270 -0.000000255 -0.000029939 23 8 0.000002341 -0.000054183 0.000052621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088157 RMS 0.000025817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074536 RMS 0.000017670 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18200 0.00197 0.00613 0.00879 0.00907 Eigenvalues --- 0.01282 0.01352 0.01392 0.01655 0.01941 Eigenvalues --- 0.02152 0.02648 0.02772 0.02881 0.03428 Eigenvalues --- 0.03565 0.03973 0.04239 0.04464 0.04774 Eigenvalues --- 0.06301 0.07615 0.07773 0.08556 0.08726 Eigenvalues --- 0.09580 0.09727 0.10441 0.10714 0.10992 Eigenvalues --- 0.11243 0.11339 0.15093 0.15477 0.17954 Eigenvalues --- 0.19018 0.21965 0.24588 0.26479 0.31526 Eigenvalues --- 0.31787 0.32214 0.32487 0.33408 0.35412 Eigenvalues --- 0.35664 0.35807 0.36303 0.36635 0.37352 Eigenvalues --- 0.39365 0.40102 0.40913 0.42056 0.43145 Eigenvalues --- 0.49700 0.51043 0.56715 0.64861 0.65919 Eigenvalues --- 0.74463 1.17362 1.18662 Eigenvectors required to have negative eigenvalues: D48 R4 R21 R17 D47 1 -0.28977 0.24074 -0.23523 0.22570 0.21115 D41 D5 D13 R1 R2 1 0.20772 -0.20565 -0.20435 0.20291 -0.19874 Angle between quadratic step and forces= 64.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00403970 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63956 -0.00006 0.00000 -0.00006 -0.00006 2.63950 R2 2.63503 -0.00001 0.00000 -0.00004 -0.00004 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.99146 0.00004 0.00000 0.00455 0.00455 4.99602 R5 2.63506 -0.00002 0.00000 -0.00007 -0.00007 2.63499 R6 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R7 5.00056 -0.00001 0.00000 -0.00449 -0.00449 4.99607 R8 2.81517 0.00000 0.00000 0.00007 0.00007 2.81524 R9 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R10 2.87636 0.00000 0.00000 -0.00005 -0.00005 2.87632 R11 2.12393 0.00007 0.00000 0.00015 0.00015 2.12408 R12 2.12820 0.00000 0.00000 -0.00005 -0.00005 2.12815 R13 2.81528 0.00000 0.00000 -0.00004 -0.00004 2.81525 R14 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R15 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R16 2.08298 0.00000 0.00000 -0.00003 -0.00003 2.08295 R17 4.56473 0.00007 0.00000 0.00128 0.00128 4.56601 R18 2.81211 0.00002 0.00000 0.00016 0.00016 2.81227 R19 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 R20 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R21 2.66476 -0.00001 0.00000 -0.00003 -0.00003 2.66472 R22 2.06457 0.00001 0.00000 0.00010 0.00010 2.06467 R23 2.81235 0.00002 0.00000 -0.00007 -0.00007 2.81227 R24 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R25 2.66379 0.00001 0.00000 0.00003 0.00003 2.66382 R26 2.30645 0.00006 0.00000 0.00002 0.00002 2.30648 A1 2.06148 0.00002 0.00000 0.00004 0.00004 2.06152 A2 2.10129 -0.00001 0.00000 -0.00001 -0.00001 2.10129 A3 2.10777 -0.00001 0.00000 0.00002 0.00002 2.10780 A4 2.06148 -0.00001 0.00000 0.00004 0.00004 2.06152 A5 2.10132 0.00000 0.00000 -0.00004 -0.00004 2.10129 A6 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10780 A7 2.08873 0.00001 0.00000 0.00033 0.00033 2.08907 A8 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A9 2.02215 0.00000 0.00000 -0.00006 -0.00006 2.02209 A10 1.98113 0.00000 0.00000 0.00013 0.00013 1.98125 A11 1.92420 -0.00004 0.00000 -0.00005 -0.00005 1.92416 A12 1.87285 0.00001 0.00000 0.00015 0.00015 1.87300 A13 1.92066 0.00003 0.00000 -0.00035 -0.00035 1.92031 A14 1.90495 -0.00001 0.00000 0.00019 0.00019 1.90514 A15 1.85509 0.00000 0.00000 -0.00007 -0.00006 1.85503 A16 1.98134 -0.00001 0.00000 -0.00008 -0.00008 1.98125 A17 1.92020 0.00002 0.00000 0.00011 0.00011 1.92031 A18 1.90516 -0.00001 0.00000 -0.00003 -0.00002 1.90514 A19 1.92420 -0.00001 0.00000 -0.00005 -0.00005 1.92416 A20 1.87311 0.00002 0.00000 -0.00012 -0.00012 1.87300 A21 1.85486 0.00000 0.00000 0.00017 0.00017 1.85503 A22 2.08936 0.00001 0.00000 -0.00029 -0.00029 2.08907 A23 2.10264 0.00001 0.00000 0.00017 0.00017 2.10281 A24 2.02211 -0.00001 0.00000 -0.00002 -0.00002 2.02209 A25 1.86265 0.00001 0.00000 0.00172 0.00171 1.86436 A26 1.90321 0.00000 0.00000 0.00009 0.00009 1.90330 A27 2.35360 0.00000 0.00000 -0.00003 -0.00003 2.35357 A28 2.02638 0.00000 0.00000 -0.00006 -0.00006 2.02632 A29 1.86750 -0.00001 0.00000 -0.00023 -0.00024 1.86726 A30 2.10190 0.00001 0.00000 -0.00034 -0.00034 2.10156 A31 2.19911 -0.00001 0.00000 -0.00033 -0.00033 2.19878 A32 1.86700 0.00001 0.00000 0.00027 0.00027 1.86726 A33 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A34 2.10172 -0.00002 0.00000 -0.00017 -0.00017 2.10156 A35 1.61277 0.00000 0.00000 -0.00097 -0.00097 1.61180 A36 1.54411 0.00000 0.00000 -0.00535 -0.00535 1.53876 A37 1.55228 0.00003 0.00000 0.00566 0.00566 1.55794 A38 1.90343 -0.00001 0.00000 -0.00013 -0.00013 1.90330 A39 2.35357 0.00000 0.00000 0.00001 0.00000 2.35357 A40 2.02619 0.00001 0.00000 0.00012 0.00013 2.02632 A41 1.88348 0.00000 0.00000 0.00003 0.00003 1.88351 D1 -0.00125 0.00002 0.00000 0.00124 0.00124 -0.00001 D2 2.97210 0.00001 0.00000 0.00101 0.00101 2.97311 D3 -2.97398 0.00000 0.00000 0.00086 0.00086 -2.97313 D4 -0.00063 0.00000 0.00000 0.00063 0.00063 -0.00001 D5 0.59974 -0.00002 0.00000 -0.00007 -0.00007 0.59967 D6 -2.94857 -0.00001 0.00000 -0.00048 -0.00048 -2.94904 D7 -2.71136 0.00000 0.00000 0.00031 0.00031 -2.71105 D8 0.02352 0.00000 0.00000 -0.00010 -0.00010 0.02342 D9 -0.59990 0.00000 0.00000 0.00022 0.00022 -0.59968 D10 2.94957 -0.00001 0.00000 -0.00053 -0.00053 2.94904 D11 2.71059 0.00000 0.00000 0.00045 0.00045 2.71104 D12 -0.02312 0.00000 0.00000 -0.00030 -0.00030 -0.02342 D13 0.57677 -0.00001 0.00000 -0.00289 -0.00289 0.57387 D14 2.74062 0.00000 0.00000 -0.00329 -0.00329 2.73733 D15 -1.52940 -0.00001 0.00000 -0.00331 -0.00331 -1.53272 D16 -2.95450 -0.00001 0.00000 -0.00216 -0.00216 -2.95666 D17 -0.79064 0.00001 0.00000 -0.00257 -0.00257 -0.79321 D18 1.22252 0.00000 0.00000 -0.00259 -0.00259 1.21993 D19 -0.00385 0.00001 0.00000 0.00381 0.00381 -0.00004 D20 2.16173 0.00000 0.00000 0.00378 0.00378 2.16550 D21 -2.09245 0.00000 0.00000 0.00403 0.00403 -2.08842 D22 -2.16963 0.00003 0.00000 0.00405 0.00406 -2.16558 D23 -0.00406 0.00002 0.00000 0.00402 0.00402 -0.00004 D24 2.02495 0.00003 0.00000 0.00427 0.00427 2.02923 D25 2.08412 0.00001 0.00000 0.00422 0.00422 2.08834 D26 -2.03349 0.00000 0.00000 0.00418 0.00418 -2.02931 D27 -0.00448 0.00001 0.00000 0.00444 0.00444 -0.00004 D28 -0.74580 0.00003 0.00000 0.00502 0.00503 -0.74078 D29 1.45260 0.00002 0.00000 0.00490 0.00490 1.45750 D30 -2.77012 0.00003 0.00000 0.00491 0.00491 -2.76521 D31 -0.57122 0.00001 0.00000 -0.00260 -0.00260 -0.57382 D32 2.95897 0.00000 0.00000 -0.00226 -0.00226 2.95671 D33 -2.73462 0.00001 0.00000 -0.00265 -0.00265 -2.73727 D34 0.79557 0.00000 0.00000 -0.00231 -0.00231 0.79326 D35 1.53554 0.00001 0.00000 -0.00277 -0.00276 1.53277 D36 -1.21746 -0.00001 0.00000 -0.00242 -0.00242 -1.21988 D37 0.07720 -0.00002 0.00000 -0.00708 -0.00708 0.07012 D38 -1.82547 -0.00001 0.00000 -0.00677 -0.00678 -1.83225 D39 2.43072 -0.00001 0.00000 -0.00686 -0.00685 2.42387 D40 0.01211 0.00000 0.00000 -0.00217 -0.00217 0.00994 D41 2.68556 -0.00002 0.00000 -0.00395 -0.00395 2.68161 D42 -3.12614 -0.00001 0.00000 -0.00260 -0.00260 -3.12873 D43 -0.45269 -0.00003 0.00000 -0.00438 -0.00438 -0.45707 D44 -0.01761 0.00001 0.00000 0.00147 0.00147 -0.01614 D45 3.12134 0.00002 0.00000 0.00181 0.00181 3.12315 D46 -0.00195 -0.00001 0.00000 0.00194 0.00194 -0.00001 D47 2.63588 -0.00002 0.00000 0.00208 0.00208 2.63796 D48 -2.64184 0.00001 0.00000 0.00385 0.00385 -2.63799 D49 -0.00401 0.00000 0.00000 0.00399 0.00399 -0.00002 D50 -1.56586 0.00002 0.00000 0.00489 0.00489 -1.56097 D51 -0.00881 0.00002 0.00000 -0.00110 -0.00111 -0.00992 D52 3.13089 -0.00002 0.00000 -0.00213 -0.00213 3.12876 D53 2.04584 0.00002 0.00000 0.00472 0.00472 2.05056 D54 -2.68030 0.00002 0.00000 -0.00128 -0.00128 -2.68158 D55 0.45940 -0.00002 0.00000 -0.00231 -0.00231 0.45709 D56 1.62239 -0.00002 0.00000 -0.00313 -0.00313 1.61926 D57 0.01639 -0.00002 0.00000 -0.00026 -0.00026 0.01613 D58 -3.12370 0.00001 0.00000 0.00055 0.00055 -3.12316 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.014666 0.001800 NO RMS Displacement 0.004038 0.001200 NO Predicted change in Energy=-1.162832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-267|Freq|RAM1|ZDO|C10H10O3|RAM209|20-Mar-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||cyclohexadiene manh TS A1 opt freq||0,1|C,-1.177849189,0.6948424618,-1.3713694156|C, -1.1740052113,-0.7016187158,-1.3411879334|C,-0.0059690573,-1.346904629 6,-0.9366064768|C,1.3186585598,-0.7557201013,-1.275938607|C,1.31485388 24,0.7661005514,-1.3051343752|C,-0.0139298512,1.36344494,-0.993731773| H,-2.1162975452,1.2452576023,-1.5302058911|H,-2.1094647562,-1.26354951 74,-1.4753884499|H,-0.0095567822,-2.4284877886,-0.724214358|H,2.104020 1708,-1.1253819885,-0.5619420208|H,2.0956132947,1.1663987715,-0.602555 3523|H,-0.0241310135,2.4530392085,-0.8273935541|H,1.6082281368,-1.1439 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