Entering Link 1 = C:\G09W\l1.exe PID= 3900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\Diels Alder\3_DIELS_ALDER_TS_EXO. 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; ----------------------------- Diels Alder (exo) TS Opt+Freq ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.51062 1.13912 0.46041 C -0.06335 1.21544 0.17014 C -1.02535 3.63574 0.23825 C -1.98595 2.40907 0.608 H -2.08528 0.24083 0.54846 H -2.986 2.58184 0.94704 C 0.21668 2.10131 -1.1202 H 1.24688 2.37715 -1.03354 H 0.05513 1.56975 -2.03466 C -0.67978 3.35762 -1.17201 H -0.17302 4.14598 -1.68834 H -1.60755 3.15879 -1.66659 H -1.56823 4.54872 0.3673 H 0.41183 0.27001 0.01115 C 0.86313 3.68579 1.58174 H 0.67757 4.44873 2.30865 C 0.87947 2.28186 2.00777 H 0.38648 2.16811 2.9506 C 2.29263 3.87417 1.04726 C 2.32631 1.81238 2.01582 O 3.21418 2.8584 1.55965 O 2.69749 0.65479 2.34105 O 2.63767 4.80992 0.27986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4781 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.364 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.59 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3244 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.6013 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4784 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3182 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5442 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4672 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.5377 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.5211 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4641 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4459 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.3244 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.8297 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.8438 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 111.1364 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 114.733 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 105.402 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 107.0671 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.3319 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 110.0423 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 102.4963 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 108.7488 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 111.803 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 113.2137 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 111.499 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 108.9657 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.6326 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.6853 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.673 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 104.3275 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 112.9659 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.2258 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 110.0385 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.6045 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 106.729 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 104.8766 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 115.6208 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 105.8546 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 109.9173 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 111.5735 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 108.9364 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 105.5356 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 99.0149 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 123.9533 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 119.1391 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.0589 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 101.9929 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 101.8249 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 117.4487 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 104.3821 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 110.6364 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 107.9056 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 113.6262 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 112.2402 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 123.9142 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 123.83 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 111.0468 calculate D2E/DX2 analytically ! ! A47 A(17,20,22) 124.4609 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 124.465 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 103.051 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.9476 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.5839 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 60.199 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.5573 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 1.921 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -119.2962 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 9.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -172.0865 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -171.5042 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 7.4085 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 160.3171 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -80.189 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 40.5333 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -73.6732 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 45.8207 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 166.543 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 44.9725 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 164.4664 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -74.8114 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -92.4965 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 28.468 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 155.2959 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 26.5353 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) 147.4998 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) -85.6723 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 143.2782 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -95.7574 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) 31.0705 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.2547 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.6581 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) 177.359 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -1.5538 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -62.2804 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 118.8068 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -68.9923 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) 169.7889 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 49.1026 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 174.0539 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 52.8351 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -67.8511 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 50.7549 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -70.464 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) 168.8498 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -101.9898 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 21.7775 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) 132.906 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 143.9283 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -92.3045 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) 18.824 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 18.244 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 142.0113 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) -106.8603 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 25.4878 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 150.3863 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -88.6542 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -90.5665 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 34.3321 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 155.2916 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 149.7474 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -85.354 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 35.6055 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 30.7684 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -94.829 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) 140.3005 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 144.2794 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 18.6821 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -106.1885 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) -96.953 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 137.4496 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 12.5791 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) -129.5818 calculate D2E/DX2 analytically ! ! D72 D(3,15,19,23) 51.8084 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 106.4202 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -72.1896 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) -19.9395 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) 161.4507 calculate D2E/DX2 analytically ! ! D77 D(2,17,20,21) 105.5502 calculate D2E/DX2 analytically ! ! D78 D(2,17,20,22) -72.6163 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) -2.2182 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,22) 179.6154 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) -125.2836 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,22) 56.55 calculate D2E/DX2 analytically ! ! D83 D(15,19,21,20) 18.5985 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -162.7903 calculate D2E/DX2 analytically ! ! D85 D(17,20,21,19) -9.8529 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) 168.3134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 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 -1.510621 1.139119 0.460414 2 6 0 -0.063346 1.215439 0.170136 3 6 0 -1.025350 3.635738 0.238252 4 6 0 -1.985949 2.409067 0.608000 5 1 0 -2.085275 0.240831 0.548455 6 1 0 -2.985999 2.581840 0.947043 7 6 0 0.216680 2.101313 -1.120202 8 1 0 1.246875 2.377154 -1.033537 9 1 0 0.055135 1.569746 -2.034663 10 6 0 -0.679779 3.357621 -1.172015 11 1 0 -0.173024 4.145979 -1.688341 12 1 0 -1.607554 3.158794 -1.666586 13 1 0 -1.568229 4.548716 0.367301 14 1 0 0.411826 0.270010 0.011150 15 6 0 0.863132 3.685793 1.581738 16 1 0 0.677570 4.448728 2.308646 17 6 0 0.879472 2.281859 2.007769 18 1 0 0.386479 2.168115 2.950595 19 6 0 2.292627 3.874175 1.047259 20 6 0 2.326309 1.812382 2.015819 21 8 0 3.214178 2.858396 1.559653 22 8 0 2.697494 0.654791 2.341047 23 8 0 2.637675 4.809917 0.279861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478070 0.000000 3 C 2.553028 2.605368 0.000000 4 C 1.363996 2.304967 1.601308 0.000000 5 H 1.070000 2.276221 3.570023 2.171327 0.000000 6 H 2.120140 3.318514 2.336071 1.070000 2.539784 7 C 2.531350 1.590019 2.396351 2.816553 3.397766 8 H 3.371707 2.124874 2.892143 3.625854 4.262605 9 H 2.976985 2.236227 3.256058 3.442986 3.608306 10 C 2.876956 2.601981 1.478385 2.402975 3.827508 11 H 3.930333 3.471891 2.167617 3.402461 4.889800 12 H 2.934725 3.087840 2.048132 2.424668 3.694473 13 H 3.411355 3.662552 1.070000 2.193291 4.342584 14 H 2.157079 1.070000 3.666766 3.268197 2.554420 15 C 3.657543 2.992261 2.318151 3.270391 4.650650 16 H 4.376946 3.946687 2.801325 3.761216 5.332728 17 C 3.068014 2.324446 2.931302 3.191578 3.883957 18 H 3.295273 2.973363 3.391753 3.342787 3.948958 19 C 4.721188 3.659075 3.423495 4.543755 5.711044 20 C 4.194592 3.077878 4.209274 4.575320 4.907647 21 O 5.146647 3.920744 4.508211 5.305550 5.996530 22 O 4.634608 3.556602 5.212233 5.292974 5.124415 23 O 5.542176 4.497535 3.846840 5.220120 6.576849 6 7 8 9 10 6 H 0.000000 7 C 3.842077 0.000000 8 H 4.677800 1.070000 0.000000 9 H 4.377601 1.070000 1.753398 0.000000 10 C 3.226591 1.544226 2.166216 2.116780 0.000000 11 H 4.159880 2.157616 2.360852 2.609400 1.070000 12 H 3.010654 2.178218 3.026463 2.329181 1.070000 13 H 2.492944 3.374663 3.821367 4.156802 2.139520 14 H 4.214933 2.161414 2.495743 2.449876 3.482071 15 C 4.054301 3.198273 2.949485 4.267185 3.173551 16 H 4.331393 4.180882 3.973125 5.247885 3.892032 17 C 4.019576 3.202513 3.064900 4.186633 3.701291 18 H 3.944490 4.074884 4.081334 5.031961 4.421283 19 C 5.435445 3.485754 2.768462 4.451405 3.745291 20 C 5.473112 3.790599 3.283705 4.650108 4.646139 21 O 6.236503 4.091429 3.290366 4.955732 4.782692 22 O 6.161076 4.497456 4.056926 5.192884 5.572511 23 O 6.085652 3.893317 3.094782 4.746076 3.901616 11 12 13 14 15 11 H 0.000000 12 H 1.741518 0.000000 13 H 2.516835 2.463763 0.000000 14 H 4.272405 3.903558 4.728085 0.000000 15 C 3.461041 4.115049 2.851493 3.786554 0.000000 16 H 4.097691 4.763213 2.970258 4.776064 1.070000 17 C 4.271290 4.522743 3.717663 2.872754 1.467242 18 H 5.073925 5.126010 4.020144 3.499111 2.098646 19 C 3.692807 4.805012 3.977884 4.195347 1.537730 20 C 5.041144 5.554116 5.037118 3.172200 2.416398 21 O 4.866259 5.809300 5.210596 4.117133 2.492487 22 O 6.055100 6.392542 6.103665 3.286451 3.623314 23 O 3.494948 4.953467 4.214914 5.063335 2.471344 16 17 18 19 20 16 H 0.000000 17 C 2.196956 0.000000 18 H 2.387055 1.070000 0.000000 19 C 2.128291 2.335607 3.188531 0.000000 20 C 3.123205 1.521121 2.182496 2.278208 0.000000 21 O 3.086184 2.446233 3.226002 1.464107 1.445871 22 O 4.298268 2.462444 2.828867 3.493170 1.258400 23 O 2.844018 3.531009 4.379477 1.258400 3.477889 21 22 23 21 O 0.000000 22 O 2.394455 0.000000 23 O 2.403884 4.638657 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 2.264664 -1.488222 -0.085507 2 6 0 1.072239 -1.127072 0.709719 3 6 0 1.744723 0.919984 -0.754956 4 6 0 2.543851 -0.456251 -0.932606 5 1 0 2.810208 -2.405986 -0.014867 6 1 0 3.293818 -0.558259 -1.688943 7 6 0 1.299702 0.234997 1.497875 8 1 0 0.312097 0.572784 1.733323 9 1 0 1.867544 0.107939 2.395824 10 6 0 2.044645 1.285529 0.645774 11 1 0 1.748316 2.270529 0.940503 12 1 0 3.105770 1.196257 0.750392 13 1 0 2.117748 1.628383 -1.464830 14 1 0 0.775318 -1.860735 1.429772 15 6 0 -0.532053 0.643247 -1.091904 16 1 0 -0.723196 1.014626 -2.077014 17 6 0 -0.627926 -0.799216 -0.841087 18 1 0 -0.570538 -1.346208 -1.758914 19 6 0 -1.613524 1.203377 -0.153134 20 6 0 -1.907288 -1.053835 -0.058647 21 8 0 -2.591664 0.185474 0.235099 22 8 0 -2.298962 -2.189660 0.315604 23 8 0 -1.668284 2.404865 0.216996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2128599 0.6960259 0.5435379 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 451.5592680982 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=899243. SCF Done: E(RAM1) = 0.129871732268 A.U. after 17 cycles Convg = 0.3452D-08 -V/T = 1.0028 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.19D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.74D-03 Max=4.18D-02 LinEq1: Iter= 2 NonCon= 69 RMS=7.22D-04 Max=1.19D-02 LinEq1: Iter= 3 NonCon= 69 RMS=1.59D-04 Max=1.77D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.42D-04 LinEq1: Iter= 5 NonCon= 59 RMS=8.48D-06 Max=1.30D-04 LinEq1: Iter= 6 NonCon= 10 RMS=1.42D-06 Max=1.70D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.71D-07 Max=3.07D-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 -- -1.49178 -1.43758 -1.40411 -1.34824 -1.22057 Alpha occ. eigenvalues -- -1.19584 -1.12395 -0.95466 -0.87969 -0.85726 Alpha occ. eigenvalues -- -0.80671 -0.80202 -0.68388 -0.65994 -0.65597 Alpha occ. eigenvalues -- -0.63482 -0.61935 -0.59542 -0.57676 -0.55655 Alpha occ. eigenvalues -- -0.54547 -0.53250 -0.52293 -0.51928 -0.49774 Alpha occ. eigenvalues -- -0.48674 -0.46385 -0.45207 -0.44867 -0.43057 Alpha occ. eigenvalues -- -0.42081 -0.41747 -0.37318 -0.33889 Alpha virt. eigenvalues -- -0.04566 -0.04064 0.01964 0.03497 0.04050 Alpha virt. eigenvalues -- 0.05294 0.09675 0.10289 0.11134 0.11499 Alpha virt. eigenvalues -- 0.11895 0.13051 0.13377 0.13754 0.14261 Alpha virt. eigenvalues -- 0.15142 0.15251 0.15517 0.15857 0.16357 Alpha virt. eigenvalues -- 0.16408 0.16442 0.16972 0.17548 0.18408 Alpha virt. eigenvalues -- 0.18627 0.21888 0.22466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154525 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.025053 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.012969 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161607 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862205 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153828 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901749 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894875 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.162149 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.889093 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901986 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 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 0.888306 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.881499 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172551 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851464 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.201356 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853408 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.714232 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.700853 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.227296 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.275180 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.271468 Mulliken atomic charges: 1 1 C -0.154525 2 C -0.025053 3 C -0.012969 4 C -0.161607 5 H 0.157654 6 H 0.137795 7 C -0.153828 8 H 0.098251 9 H 0.105125 10 C -0.162149 11 H 0.110907 12 H 0.098014 13 H 0.111694 14 H 0.118501 15 C -0.172551 16 H 0.148536 17 C -0.201356 18 H 0.146592 19 C 0.285768 20 C 0.299147 21 O -0.227296 22 O -0.275180 23 O -0.271468 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003129 2 C 0.093447 3 C 0.098725 4 C -0.023812 7 C 0.049547 10 C 0.046772 15 C -0.024015 17 C -0.054764 19 C 0.285768 20 C 0.299147 21 O -0.227296 22 O -0.275180 23 O -0.271468 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.154525 2 C -0.025053 3 C -0.012969 4 C -0.161607 5 H 0.157654 6 H 0.137795 7 C -0.153828 8 H 0.098251 9 H 0.105125 10 C -0.162149 11 H 0.110907 12 H 0.098014 13 H 0.111694 14 H 0.118501 15 C -0.172551 16 H 0.148536 17 C -0.201356 18 H 0.146592 19 C 0.285768 20 C 0.299147 21 O -0.227296 22 O -0.275180 23 O -0.271468 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003129 2 C 0.093447 3 C 0.098725 4 C -0.023812 5 H 0.000000 6 H 0.000000 7 C 0.049547 8 H 0.000000 9 H 0.000000 10 C 0.046772 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.024015 16 H 0.000000 17 C -0.054764 18 H 0.000000 19 C 0.285768 20 C 0.299147 21 O -0.227296 22 O -0.275180 23 O -0.271468 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9662 Y= -0.3193 Z= -1.7177 Tot= 6.2167 N-N= 4.515592680982D+02 E-N=-8.065322546972D+02 KE=-4.641594117310D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.862 3.216 102.936 2.740 -11.730 61.025 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 0.052369520 0.059436823 0.002106361 2 6 -0.021821976 0.021273081 -0.027158543 3 6 -0.039460814 -0.065273702 0.037035385 4 6 0.052600041 0.038181305 -0.001213463 5 1 -0.003401138 -0.014615714 0.005882470 6 1 -0.013623636 0.012909678 0.005724293 7 6 -0.026988968 0.003849085 0.062984838 8 1 0.034510005 0.012324579 -0.000412188 9 1 -0.004728894 -0.026527173 -0.022178906 10 6 0.047203035 -0.032111828 0.036818750 11 1 0.017492314 0.027207594 -0.013650411 12 1 -0.030940695 -0.008096991 -0.024873853 13 1 0.003773571 0.025363975 0.018228270 14 1 0.021336752 -0.017889575 0.015094333 15 6 0.006622472 -0.051571780 -0.038746282 16 1 -0.021729132 0.018333436 0.004913309 17 6 0.014864861 0.009637360 -0.049532545 18 1 -0.021839058 -0.024459764 0.010385452 19 6 0.001923687 0.044954212 -0.037649571 20 6 -0.004583777 -0.044244677 0.001448948 21 8 -0.063926357 -0.000184257 -0.013979224 22 8 -0.001044015 0.079948382 -0.022761704 23 8 0.001392201 -0.068444050 0.051534281 ------------------------------------------------------------------- Cartesian Forces: Max 0.079948382 RMS 0.031783992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081939692 RMS 0.018655389 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05659 -0.01033 0.00189 0.00275 0.00618 Eigenvalues --- 0.00796 0.00962 0.01193 0.01434 0.01691 Eigenvalues --- 0.01892 0.02063 0.02454 0.02602 0.02809 Eigenvalues --- 0.02918 0.03029 0.03117 0.03396 0.03662 Eigenvalues --- 0.03758 0.03851 0.04047 0.04262 0.04468 Eigenvalues --- 0.04903 0.05938 0.06494 0.06733 0.07111 Eigenvalues --- 0.08147 0.08875 0.09611 0.09705 0.10329 Eigenvalues --- 0.11563 0.12994 0.14920 0.16065 0.18599 Eigenvalues --- 0.19733 0.20510 0.23878 0.27709 0.30812 Eigenvalues --- 0.31251 0.33680 0.35043 0.39127 0.39793 Eigenvalues --- 0.39888 0.40140 0.40203 0.40550 0.40646 Eigenvalues --- 0.41614 0.42581 0.44347 0.47876 0.49389 Eigenvalues --- 0.65484 0.94428 0.95098 Eigenvectors required to have negative eigenvalues: R10 R6 R7 R18 D67 1 -0.63570 -0.62982 0.15664 0.11596 0.10589 R1 D30 D73 D4 D65 1 0.08478 0.08291 -0.08186 -0.07611 0.07279 RFO step: Lambda0=3.190319279D-02 Lambda=-1.41952904D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.03462857 RMS(Int)= 0.00093275 Iteration 2 RMS(Cart)= 0.00102078 RMS(Int)= 0.00043230 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00043230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79315 -0.03585 0.00000 -0.03655 -0.03623 2.75692 R2 2.57758 0.00358 0.00000 0.01623 0.01651 2.59408 R3 2.02201 0.01458 0.00000 0.01017 0.01017 2.03217 R4 3.00470 -0.04279 0.00000 -0.03792 -0.03853 2.96617 R5 2.02201 0.02304 0.00000 0.01484 0.01484 2.03685 R6 4.39257 -0.06808 0.00000 -0.06658 -0.06666 4.32590 R7 3.02603 -0.07163 0.00000 -0.12882 -0.12880 2.89723 R8 2.79374 0.01171 0.00000 0.00310 0.00392 2.79766 R9 2.02201 0.02193 0.00000 0.01281 0.01281 2.03482 R10 4.38067 -0.06588 0.00000 0.19420 0.19384 4.57451 R11 2.02201 0.01663 0.00000 0.01222 0.01222 2.03423 R12 2.02201 0.03637 0.00000 0.02060 0.02060 2.04261 R13 2.02201 0.03285 0.00000 0.01878 0.01878 2.04079 R14 2.91816 -0.00567 0.00000 -0.00409 -0.00393 2.91423 R15 2.02201 0.03492 0.00000 0.01801 0.01801 2.04002 R16 2.02201 0.03983 0.00000 0.02178 0.02178 2.04378 R17 2.02201 0.02018 0.00000 0.00858 0.00858 2.03059 R18 2.77269 -0.01786 0.00000 -0.03400 -0.03428 2.73840 R19 2.90589 -0.02622 0.00000 -0.02170 -0.02176 2.88413 R20 2.02201 0.02181 0.00000 0.01231 0.01231 2.03432 R21 2.87450 -0.03300 0.00000 -0.01062 -0.01064 2.86386 R22 2.76676 -0.05303 0.00000 -0.02322 -0.02313 2.74364 R23 2.37803 -0.08194 0.00000 -0.02317 -0.02317 2.35487 R24 2.73230 -0.04365 0.00000 -0.02503 -0.02497 2.70733 R25 2.37803 -0.07973 0.00000 -0.02236 -0.02236 2.35567 A1 1.89062 0.01367 0.00000 0.02120 0.02147 1.91209 A2 2.19614 -0.01090 0.00000 -0.00885 -0.00900 2.18715 A3 2.19639 -0.00278 0.00000 -0.01242 -0.01256 2.18383 A4 1.93970 0.01088 0.00000 0.01857 0.01770 1.95739 A5 2.00247 0.01438 0.00000 0.01320 0.01271 2.01518 A6 1.83961 -0.02196 0.00000 -0.01667 -0.01590 1.82371 A7 1.86867 -0.00093 0.00000 0.00611 0.00637 1.87504 A8 1.89075 0.00004 0.00000 -0.00171 -0.00184 1.88891 A9 1.92060 -0.00315 0.00000 -0.02095 -0.02116 1.89943 A10 1.78890 0.01318 0.00000 0.04682 0.04543 1.83433 A11 1.89802 0.00118 0.00000 0.02663 0.02555 1.92358 A12 1.95133 -0.00530 0.00000 -0.02937 -0.02913 1.92220 A13 1.97595 0.01317 0.00000 0.02592 0.02391 1.99986 A14 1.94603 -0.01755 0.00000 -0.06302 -0.06240 1.88363 A15 1.90181 -0.00356 0.00000 -0.00350 -0.00298 1.89883 A16 2.07053 -0.00484 0.00000 0.00072 0.00059 2.07112 A17 2.10636 0.01277 0.00000 -0.00328 -0.00322 2.10313 A18 2.10614 -0.00794 0.00000 0.00266 0.00272 2.10886 A19 1.82086 -0.00019 0.00000 0.00165 0.00208 1.82294 A20 1.97163 -0.00392 0.00000 -0.00472 -0.00458 1.96704 A21 1.95871 -0.00075 0.00000 0.00185 0.00084 1.95955 A22 1.92053 0.00020 0.00000 -0.00035 -0.00051 1.92003 A23 1.93041 0.00174 0.00000 0.00418 0.00438 1.93479 A24 1.86277 0.00289 0.00000 -0.00234 -0.00196 1.86081 A25 1.83044 0.00218 0.00000 0.01089 0.01162 1.84206 A26 2.01796 0.00126 0.00000 0.00102 0.00060 2.01857 A27 1.84751 -0.00062 0.00000 -0.00564 -0.00567 1.84184 A28 1.91842 -0.00061 0.00000 -0.00112 -0.00124 1.91718 A29 1.94732 -0.00231 0.00000 -0.00503 -0.00536 1.94197 A30 1.90130 0.00000 0.00000 -0.00029 -0.00019 1.90111 A31 1.84194 -0.01148 0.00000 -0.03624 -0.03550 1.80644 A32 1.72814 0.00050 0.00000 -0.03354 -0.03391 1.69422 A33 2.16339 0.00076 0.00000 0.01435 0.01438 2.17778 A34 2.07937 0.00323 0.00000 0.02256 0.02132 2.10069 A35 1.88598 0.00715 0.00000 0.02264 0.02203 1.90801 A36 1.78011 0.00038 0.00000 0.01244 0.01262 1.79273 A37 1.77718 0.00206 0.00000 0.02376 0.02366 1.80084 A38 2.04987 -0.00323 0.00000 -0.03249 -0.03292 2.01695 A39 1.82181 -0.01016 0.00000 -0.02163 -0.02139 1.80042 A40 1.93097 0.00411 0.00000 0.01908 0.01946 1.95043 A41 1.88331 -0.00350 0.00000 -0.00239 -0.00244 1.88087 A42 1.98315 0.00928 0.00000 0.01433 0.01366 1.99681 A43 1.95896 -0.00947 0.00000 -0.01448 -0.01460 1.94436 A44 2.16271 0.03439 0.00000 0.04124 0.04127 2.20398 A45 2.16124 -0.02487 0.00000 -0.02649 -0.02646 2.13478 A46 1.93813 -0.00687 0.00000 -0.00909 -0.00917 1.92896 A47 2.17225 0.03135 0.00000 0.03043 0.03047 2.20272 A48 2.17232 -0.02453 0.00000 -0.02118 -0.02116 2.15117 A49 1.79858 0.01951 0.00000 0.01343 0.01344 1.81202 D1 -0.99392 0.00759 0.00000 0.02680 0.02743 -0.96650 D2 -3.11688 -0.01027 0.00000 -0.00551 -0.00526 -3.12213 D3 1.05067 0.00052 0.00000 0.02460 0.02488 1.07555 D4 2.15648 0.00876 0.00000 0.03419 0.03458 2.19106 D5 0.03353 -0.00910 0.00000 0.00189 0.00190 0.03542 D6 -2.08211 0.00170 0.00000 0.03199 0.03203 -2.05008 D7 0.15709 -0.00227 0.00000 0.00826 0.00824 0.16533 D8 -3.00348 -0.00298 0.00000 0.01457 0.01452 -2.98896 D9 -2.99331 -0.00349 0.00000 0.00088 0.00112 -2.99219 D10 0.12930 -0.00421 0.00000 0.00719 0.00740 0.13671 D11 2.79806 -0.01797 0.00000 -0.03647 -0.03634 2.76172 D12 -1.39956 -0.01993 0.00000 -0.03837 -0.03809 -1.43765 D13 0.70744 -0.01955 0.00000 -0.04349 -0.04335 0.66409 D14 -1.28584 0.00668 0.00000 -0.00330 -0.00330 -1.28914 D15 0.79972 0.00472 0.00000 -0.00520 -0.00505 0.79467 D16 2.90672 0.00510 0.00000 -0.01033 -0.01031 2.89641 D17 0.78492 0.00248 0.00000 -0.02559 -0.02577 0.75915 D18 2.87048 0.00052 0.00000 -0.02749 -0.02751 2.84297 D19 -1.30570 0.00090 0.00000 -0.03262 -0.03278 -1.33848 D20 -1.61437 0.00318 0.00000 -0.02153 -0.02124 -1.63561 D21 0.49686 0.00805 0.00000 0.00177 0.00156 0.49842 D22 2.71042 0.00958 0.00000 -0.02039 -0.01974 2.69069 D23 0.46313 0.00421 0.00000 -0.00960 -0.00999 0.45314 D24 2.57436 0.00908 0.00000 0.01369 0.01281 2.58717 D25 -1.49526 0.01061 0.00000 -0.00846 -0.00848 -1.50375 D26 2.50068 0.00136 0.00000 -0.01488 -0.01498 2.48570 D27 -1.67128 0.00624 0.00000 0.00841 0.00781 -1.66347 D28 0.54228 0.00777 0.00000 -0.01374 -0.01348 0.52880 D29 0.99928 -0.01629 0.00000 -0.04715 -0.04760 0.95168 D30 -2.12333 -0.01581 0.00000 -0.05339 -0.05384 -2.17717 D31 3.09550 0.00624 0.00000 0.01909 0.01957 3.11507 D32 -0.02712 0.00673 0.00000 0.01284 0.01333 -0.01378 D33 -1.08700 -0.00075 0.00000 0.01393 0.01404 -1.07296 D34 2.07357 -0.00026 0.00000 0.00769 0.00780 2.08137 D35 -1.20414 0.00822 0.00000 0.03052 0.03163 -1.17251 D36 2.96338 0.00665 0.00000 0.02346 0.02437 2.98774 D37 0.85700 0.00633 0.00000 0.02730 0.02834 0.88534 D38 3.03781 -0.00715 0.00000 -0.04091 -0.04124 2.99657 D39 0.92215 -0.00872 0.00000 -0.04797 -0.04851 0.87364 D40 -1.18423 -0.00904 0.00000 -0.04413 -0.04454 -1.22876 D41 0.88584 0.00120 0.00000 -0.00716 -0.00732 0.87852 D42 -1.22983 -0.00037 0.00000 -0.01422 -0.01458 -1.24441 D43 2.94698 -0.00069 0.00000 -0.01038 -0.01062 2.93637 D44 -1.78006 0.00401 0.00000 -0.00161 -0.00153 -1.78159 D45 0.38009 0.00347 0.00000 -0.00513 -0.00423 0.37586 D46 2.31965 0.00468 0.00000 -0.00929 -0.00880 2.31085 D47 2.51202 0.00171 0.00000 -0.00293 -0.00388 2.50815 D48 -1.61102 0.00117 0.00000 -0.00645 -0.00657 -1.61759 D49 0.32854 0.00238 0.00000 -0.01062 -0.01115 0.31739 D50 0.31842 -0.00023 0.00000 0.01078 0.01005 0.32847 D51 2.47856 -0.00077 0.00000 0.00726 0.00735 2.48592 D52 -1.86506 0.00044 0.00000 0.00309 0.00278 -1.86228 D53 0.44485 -0.00431 0.00000 -0.01794 -0.01766 0.42719 D54 2.62474 -0.00177 0.00000 -0.01052 -0.01029 2.61444 D55 -1.54731 -0.00371 0.00000 -0.01497 -0.01487 -1.56218 D56 -1.58068 -0.00473 0.00000 -0.02381 -0.02359 -1.60427 D57 0.59921 -0.00218 0.00000 -0.01640 -0.01622 0.58299 D58 2.71035 -0.00412 0.00000 -0.02084 -0.02080 2.68955 D59 2.61358 -0.00769 0.00000 -0.02432 -0.02424 2.58934 D60 -1.48971 -0.00515 0.00000 -0.01690 -0.01688 -1.50659 D61 0.62143 -0.00709 0.00000 -0.02135 -0.02145 0.59998 D62 0.53701 0.01256 0.00000 0.01951 0.01920 0.55621 D63 -1.65508 0.01298 0.00000 0.03360 0.03328 -1.62179 D64 2.44871 0.00103 0.00000 0.00475 0.00458 2.45328 D65 2.51815 0.00026 0.00000 -0.03796 -0.03856 2.47959 D66 0.32606 0.00069 0.00000 -0.02387 -0.02448 0.30158 D67 -1.85334 -0.01126 0.00000 -0.05273 -0.05319 -1.90653 D68 -1.69215 0.01140 0.00000 0.01252 0.01238 -1.67977 D69 2.39895 0.01182 0.00000 0.02660 0.02646 2.42541 D70 0.21955 -0.00013 0.00000 -0.00225 -0.00225 0.21730 D71 -2.26163 0.00058 0.00000 0.02858 0.02893 -2.23270 D72 0.90423 -0.00104 0.00000 0.01684 0.01706 0.92129 D73 1.85738 0.00947 0.00000 0.04646 0.04630 1.90368 D74 -1.25995 0.00785 0.00000 0.03471 0.03443 -1.22551 D75 -0.34801 0.00189 0.00000 0.00176 0.00168 -0.34633 D76 2.81785 0.00027 0.00000 -0.00998 -0.01019 2.80765 D77 1.84220 -0.00396 0.00000 0.02185 0.02185 1.86405 D78 -1.26739 -0.00156 0.00000 0.01710 0.01711 -1.25028 D79 -0.03871 -0.00068 0.00000 0.00536 0.00541 -0.03330 D80 3.13488 0.00172 0.00000 0.00061 0.00067 3.13555 D81 -2.18661 -0.00961 0.00000 -0.02693 -0.02732 -2.21394 D82 0.98698 -0.00721 0.00000 -0.03168 -0.03206 0.95492 D83 0.32461 0.00061 0.00000 0.00130 0.00143 0.32604 D84 -2.84123 0.00320 0.00000 0.01414 0.01385 -2.82738 D85 -0.17197 -0.00132 0.00000 -0.00576 -0.00588 -0.17785 D86 2.93762 -0.00249 0.00000 0.00012 -0.00019 2.93744 Item Value Threshold Converged? Maximum Force 0.081940 0.000450 NO RMS Force 0.018655 0.000300 NO Maximum Displacement 0.152926 0.001800 NO RMS Displacement 0.034674 0.001200 NO Predicted change in Energy=-3.194381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477975 1.166055 0.482555 2 6 0 -0.053947 1.240471 0.174351 3 6 0 -1.106275 3.624594 0.215065 4 6 0 -1.986593 2.434327 0.613629 5 1 0 -2.040985 0.257984 0.604499 6 1 0 -2.988030 2.586418 0.978013 7 6 0 0.231336 2.114454 -1.097856 8 1 0 1.264872 2.413234 -0.993538 9 1 0 0.096160 1.566712 -2.018711 10 6 0 -0.691169 3.347601 -1.178752 11 1 0 -0.181379 4.154178 -1.683662 12 1 0 -1.603712 3.120468 -1.712951 13 1 0 -1.645895 4.547034 0.346849 14 1 0 0.439564 0.292811 0.032375 15 6 0 0.886517 3.683795 1.588090 16 1 0 0.674647 4.456035 2.304604 17 6 0 0.870187 2.290604 1.986392 18 1 0 0.352574 2.148508 2.919544 19 6 0 2.305425 3.864393 1.055725 20 6 0 2.301124 1.791497 1.981644 21 8 0 3.192510 2.826236 1.548915 22 8 0 2.680785 0.641336 2.276471 23 8 0 2.700583 4.776779 0.304545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458897 0.000000 3 C 2.500825 2.606356 0.000000 4 C 1.372731 2.313737 1.533149 0.000000 5 H 1.075381 2.258014 3.515594 2.177042 0.000000 6 H 2.131473 3.326603 2.280548 1.076468 2.541262 7 C 2.513743 1.569631 2.406966 2.819700 3.392335 8 H 3.355222 2.116276 2.924115 3.627045 4.257642 9 H 2.982409 2.222270 3.266570 3.466963 3.627863 10 C 2.852744 2.583977 1.480460 2.392660 3.814148 11 H 3.911846 3.458054 2.177397 3.390314 4.886117 12 H 2.942072 3.081893 2.053979 2.455679 3.708854 13 H 3.387866 3.673883 1.076779 2.156566 4.314908 14 H 2.154570 1.077854 3.677468 3.287885 2.545911 15 C 3.626575 2.975393 2.420728 3.281083 4.612364 16 H 4.333315 3.925390 2.868651 3.745517 5.280971 17 C 3.006660 2.289170 2.970443 3.172748 3.810000 18 H 3.202349 2.919910 3.408999 3.297065 3.829183 19 C 4.682272 3.637090 3.521919 4.545542 5.665781 20 C 4.113397 3.019321 4.253400 4.546341 4.806464 21 O 5.070182 3.865690 4.571223 5.277448 5.905701 22 O 4.559468 3.500948 5.243190 5.269182 5.023700 23 O 5.525338 4.484402 3.978405 5.249022 6.556824 6 7 8 9 10 6 H 0.000000 7 C 3.859572 0.000000 8 H 4.690861 1.080902 0.000000 9 H 4.419546 1.079939 1.770160 0.000000 10 C 3.241389 1.542145 2.175647 2.120610 0.000000 11 H 4.173688 2.161938 2.366177 2.623788 1.079530 12 H 3.072919 2.181240 3.040807 2.323190 1.081524 13 H 2.458396 3.395381 3.849975 4.184848 2.162776 14 H 4.231225 2.153872 2.495962 2.438792 3.475216 15 C 4.072903 3.179056 2.902116 4.256256 3.202738 16 H 4.320940 4.154066 3.924175 5.232007 3.902288 17 C 3.998772 3.154639 3.008455 4.142945 3.684184 18 H 3.888565 4.019373 4.026733 4.979015 4.395822 19 C 5.446092 3.464396 2.718104 4.428583 3.773531 20 C 5.441904 3.724466 3.211244 4.573318 4.622054 21 O 6.211482 4.034920 3.217208 4.888940 4.774405 22 O 6.132275 4.422212 3.979623 5.097568 5.534665 23 O 6.132826 3.892542 3.054935 4.741842 3.968211 11 12 13 14 15 11 H 0.000000 12 H 1.758535 0.000000 13 H 2.534190 2.505922 0.000000 14 H 4.270890 3.900869 4.748310 0.000000 15 C 3.473618 4.173182 2.949402 3.757497 0.000000 16 H 4.090253 4.807849 3.037434 4.748760 1.074541 17 C 4.248293 4.527029 3.756362 2.827507 1.449100 18 H 5.049487 5.121696 4.045437 3.433208 2.101183 19 C 3.711119 4.847715 4.072031 4.157508 1.526214 20 C 5.017923 5.537503 5.083749 3.084009 2.395160 21 O 4.857582 5.807761 5.274113 4.036934 2.460598 22 O 6.017865 6.357554 6.139877 3.190690 3.598586 23 O 3.556164 5.033946 4.352752 5.029139 2.476477 16 17 18 19 20 16 H 0.000000 17 C 2.197405 0.000000 18 H 2.409681 1.076516 0.000000 19 C 2.137563 2.324405 3.198704 0.000000 20 C 3.138391 1.515490 2.191794 2.270296 0.000000 21 O 3.093048 2.423111 3.225395 1.451870 1.432658 22 O 4.310141 2.466271 2.847047 3.466874 1.246569 23 O 2.864878 3.515682 4.388527 1.246141 3.447338 21 22 23 21 O 0.000000 22 O 2.359023 0.000000 23 O 2.365389 4.581569 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 2.221033 -1.470264 -0.084063 2 6 0 1.047466 -1.108187 0.703351 3 6 0 1.837286 0.911732 -0.742057 4 6 0 2.549714 -0.433853 -0.922042 5 1 0 2.740533 -2.410246 -0.029309 6 1 0 3.301485 -0.562782 -1.681647 7 6 0 1.254952 0.232682 1.492504 8 1 0 0.253071 0.584853 1.693895 9 1 0 1.790565 0.092057 2.419656 10 6 0 2.049367 1.273510 0.677767 11 1 0 1.741907 2.269900 0.957160 12 1 0 3.113126 1.174522 0.846025 13 1 0 2.215741 1.630542 -1.448837 14 1 0 0.716732 -1.851251 1.410627 15 6 0 -0.542864 0.648334 -1.096219 16 1 0 -0.693093 1.033708 -2.087963 17 6 0 -0.603436 -0.778015 -0.847716 18 1 0 -0.506667 -1.345866 -1.757148 19 6 0 -1.626467 1.196700 -0.171868 20 6 0 -1.871601 -1.057867 -0.066595 21 8 0 -2.570240 0.161812 0.210528 22 8 0 -2.265278 -2.174723 0.322745 23 8 0 -1.735244 2.374903 0.219123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298850 0.6979809 0.5482149 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 452.8890243352 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=899243. SCF Done: E(RAM1) = 0.979099890299E-01 A.U. after 16 cycles Convg = 0.3090D-08 -V/T = 1.0021 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 0.043652982 0.048947568 0.000849878 2 6 -0.019513514 0.009487916 -0.027685512 3 6 -0.044093803 -0.055033506 0.024400117 4 6 0.042146439 0.034382489 -0.001140923 5 1 -0.002042138 -0.011437162 0.007364555 6 1 -0.010425508 0.009501363 0.006779055 7 6 -0.020787103 0.006218506 0.052877759 8 1 0.026656405 0.011253707 -0.001401636 9 1 -0.002253019 -0.022238142 -0.016532357 10 6 0.042651099 -0.024800554 0.032181542 11 1 0.013120059 0.021989973 -0.009358199 12 1 -0.022357466 -0.006657820 -0.021424641 13 1 0.007283861 0.022385115 0.015343719 14 1 0.017861047 -0.013516625 0.014991263 15 6 0.011066650 -0.044877945 -0.025122448 16 1 -0.022285428 0.015653076 0.000007797 17 6 0.011540991 0.012478562 -0.034504994 18 1 -0.019966680 -0.023287865 0.004895189 19 6 -0.000209282 0.034140773 -0.029212789 20 6 -0.006335297 -0.033903432 -0.003027759 21 8 -0.048460055 0.000215535 -0.013303899 22 8 0.001511628 0.059295530 -0.014936339 23 8 0.001238132 -0.050197062 0.037960623 ------------------------------------------------------------------- Cartesian Forces: Max 0.059295530 RMS 0.025682998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059242928 RMS 0.014940634 Search for a saddle point. Step number 2 out of a maximum of 138 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 --- -0.06626 -0.00934 0.00187 0.00274 0.00622 Eigenvalues --- 0.00797 0.00962 0.01194 0.01437 0.01696 Eigenvalues --- 0.01891 0.02067 0.02467 0.02596 0.02817 Eigenvalues --- 0.02918 0.03039 0.03179 0.03396 0.03660 Eigenvalues --- 0.03757 0.03850 0.04044 0.04260 0.04492 Eigenvalues --- 0.04902 0.05953 0.06564 0.06745 0.07121 Eigenvalues --- 0.08178 0.08924 0.09587 0.09704 0.10325 Eigenvalues --- 0.11580 0.12982 0.14942 0.16050 0.18753 Eigenvalues --- 0.19733 0.20534 0.24102 0.27713 0.30813 Eigenvalues --- 0.31246 0.33681 0.35018 0.39118 0.39794 Eigenvalues --- 0.39889 0.40141 0.40201 0.40550 0.40646 Eigenvalues --- 0.41614 0.42583 0.44345 0.47872 0.49378 Eigenvalues --- 0.65483 0.94429 0.95160 Eigenvectors required to have negative eigenvalues: R10 R6 R7 R18 D67 1 -0.67660 -0.56649 0.14671 0.11941 0.11452 D30 D73 R1 D65 D4 1 0.09418 -0.08935 0.08639 0.08516 -0.08058 RFO step: Lambda0=1.620814724D-02 Lambda=-1.13253044D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.04060487 RMS(Int)= 0.00101031 Iteration 2 RMS(Cart)= 0.00113133 RMS(Int)= 0.00047533 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00047533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75692 -0.02913 0.00000 -0.03157 -0.03137 2.72555 R2 2.59408 0.00575 0.00000 0.01663 0.01688 2.61096 R3 2.03217 0.01156 0.00000 0.00952 0.00952 2.04170 R4 2.96617 -0.03413 0.00000 -0.03248 -0.03309 2.93309 R5 2.03685 0.01809 0.00000 0.01383 0.01383 2.05068 R6 4.32590 -0.05693 0.00000 -0.13793 -0.13805 4.18785 R7 2.89723 -0.05797 0.00000 -0.10209 -0.10199 2.79525 R8 2.79766 0.00975 0.00000 0.00196 0.00281 2.80047 R9 2.03482 0.01740 0.00000 0.01125 0.01125 2.04607 R10 4.57451 -0.05248 0.00000 0.17172 0.17141 4.74592 R11 2.03423 0.01334 0.00000 0.01080 0.01080 2.04503 R12 2.04261 0.02846 0.00000 0.01909 0.01909 2.06170 R13 2.04079 0.02566 0.00000 0.01722 0.01722 2.05801 R14 2.91423 -0.00443 0.00000 -0.00438 -0.00419 2.91004 R15 2.04002 0.02700 0.00000 0.01651 0.01651 2.05653 R16 2.04378 0.03084 0.00000 0.02003 0.02003 2.06382 R17 2.03059 0.01565 0.00000 0.00751 0.00751 2.03810 R18 2.73840 -0.01430 0.00000 -0.02847 -0.02877 2.70963 R19 2.88413 -0.01991 0.00000 -0.02086 -0.02090 2.86322 R20 2.03432 0.01692 0.00000 0.01114 0.01114 2.04546 R21 2.86386 -0.02488 0.00000 -0.00619 -0.00623 2.85763 R22 2.74364 -0.04060 0.00000 -0.01769 -0.01759 2.72605 R23 2.35487 -0.05924 0.00000 -0.01813 -0.01813 2.33674 R24 2.70733 -0.03276 0.00000 -0.02212 -0.02207 2.68526 R25 2.35567 -0.05778 0.00000 -0.01763 -0.01763 2.33805 A1 1.91209 0.01198 0.00000 0.02289 0.02311 1.93520 A2 2.18715 -0.00911 0.00000 -0.01032 -0.01044 2.17670 A3 2.18383 -0.00289 0.00000 -0.01267 -0.01278 2.17105 A4 1.95739 0.01020 0.00000 0.01783 0.01686 1.97425 A5 2.01518 0.01171 0.00000 0.01023 0.00982 2.02500 A6 1.82371 -0.01900 0.00000 -0.01152 -0.01073 1.81298 A7 1.87504 0.00044 0.00000 0.00660 0.00688 1.88192 A8 1.88891 -0.00157 0.00000 -0.00211 -0.00218 1.88673 A9 1.89943 -0.00327 0.00000 -0.02383 -0.02408 1.87536 A10 1.83433 0.01272 0.00000 0.04535 0.04347 1.87780 A11 1.92358 0.00152 0.00000 0.02611 0.02485 1.94843 A12 1.92220 -0.00568 0.00000 -0.03481 -0.03442 1.88778 A13 1.99986 0.01057 0.00000 0.02638 0.02434 2.02420 A14 1.88363 -0.01668 0.00000 -0.06781 -0.06708 1.81655 A15 1.89883 -0.00292 0.00000 0.00137 0.00194 1.90077 A16 2.07112 -0.00443 0.00000 -0.00295 -0.00292 2.06819 A17 2.10313 0.00983 0.00000 -0.00035 -0.00038 2.10275 A18 2.10886 -0.00540 0.00000 0.00339 0.00337 2.11223 A19 1.82294 0.00061 0.00000 0.00293 0.00342 1.82635 A20 1.96704 -0.00361 0.00000 -0.00578 -0.00570 1.96135 A21 1.95955 -0.00069 0.00000 0.00195 0.00094 1.96049 A22 1.92003 -0.00015 0.00000 -0.00105 -0.00121 1.91882 A23 1.93479 0.00108 0.00000 0.00227 0.00246 1.93725 A24 1.86081 0.00268 0.00000 -0.00026 0.00011 1.86092 A25 1.84206 0.00275 0.00000 0.01343 0.01424 1.85630 A26 2.01857 0.00043 0.00000 -0.00065 -0.00116 2.01741 A27 1.84184 -0.00050 0.00000 -0.00597 -0.00595 1.83589 A28 1.91718 -0.00025 0.00000 -0.00097 -0.00108 1.91610 A29 1.94197 -0.00249 0.00000 -0.00568 -0.00605 1.93592 A30 1.90111 -0.00006 0.00000 -0.00042 -0.00031 1.90080 A31 1.80644 -0.01105 0.00000 -0.03703 -0.03631 1.77014 A32 1.69422 0.00024 0.00000 -0.03585 -0.03614 1.65808 A33 2.17778 0.00009 0.00000 0.01597 0.01601 2.19378 A34 2.10069 0.00309 0.00000 0.02120 0.01984 2.12053 A35 1.90801 0.00681 0.00000 0.02259 0.02197 1.92998 A36 1.79273 0.00088 0.00000 0.01286 0.01298 1.80571 A37 1.80084 0.00197 0.00000 0.03283 0.03271 1.83355 A38 2.01695 -0.00393 0.00000 -0.04020 -0.04067 1.97627 A39 1.80042 -0.00994 0.00000 -0.02204 -0.02187 1.77855 A40 1.95043 0.00451 0.00000 0.01987 0.02039 1.97082 A41 1.88087 -0.00259 0.00000 -0.00382 -0.00379 1.87708 A42 1.99681 0.00846 0.00000 0.01364 0.01278 2.00958 A43 1.94436 -0.00789 0.00000 -0.01363 -0.01373 1.93063 A44 2.20398 0.02881 0.00000 0.04085 0.04087 2.24485 A45 2.13478 -0.02089 0.00000 -0.02709 -0.02707 2.10770 A46 1.92896 -0.00594 0.00000 -0.00812 -0.00823 1.92073 A47 2.20272 0.02646 0.00000 0.02892 0.02897 2.23169 A48 2.15117 -0.02057 0.00000 -0.02069 -0.02064 2.13052 A49 1.81202 0.01572 0.00000 0.01257 0.01258 1.82460 D1 -0.96650 0.00913 0.00000 0.02885 0.02934 -0.93715 D2 -3.12213 -0.00946 0.00000 -0.00339 -0.00310 -3.12523 D3 1.07555 0.00115 0.00000 0.02844 0.02870 1.10425 D4 2.19106 0.01052 0.00000 0.03566 0.03590 2.22696 D5 0.03542 -0.00807 0.00000 0.00342 0.00345 0.03888 D6 -2.05008 0.00255 0.00000 0.03525 0.03525 -2.01482 D7 0.16533 -0.00151 0.00000 0.00847 0.00833 0.17366 D8 -2.98896 -0.00175 0.00000 0.01682 0.01671 -2.97225 D9 -2.99219 -0.00297 0.00000 0.00171 0.00183 -2.99036 D10 0.13671 -0.00322 0.00000 0.01005 0.01021 0.14691 D11 2.76172 -0.01672 0.00000 -0.03405 -0.03389 2.72784 D12 -1.43765 -0.01843 0.00000 -0.03656 -0.03624 -1.47389 D13 0.66409 -0.01804 0.00000 -0.03966 -0.03951 0.62458 D14 -1.28914 0.00607 0.00000 -0.00303 -0.00303 -1.29217 D15 0.79467 0.00436 0.00000 -0.00555 -0.00539 0.78928 D16 2.89641 0.00475 0.00000 -0.00864 -0.00866 2.88775 D17 0.75915 0.00164 0.00000 -0.02864 -0.02881 0.73034 D18 2.84297 -0.00008 0.00000 -0.03115 -0.03117 2.81180 D19 -1.33848 0.00032 0.00000 -0.03425 -0.03444 -1.37292 D20 -1.63561 0.00209 0.00000 -0.02175 -0.02141 -1.65701 D21 0.49842 0.00686 0.00000 0.00325 0.00292 0.50134 D22 2.69069 0.00766 0.00000 -0.02135 -0.02057 2.67012 D23 0.45314 0.00315 0.00000 -0.00816 -0.00858 0.44456 D24 2.58717 0.00793 0.00000 0.01684 0.01575 2.60291 D25 -1.50375 0.00873 0.00000 -0.00776 -0.00774 -1.51149 D26 2.48570 0.00106 0.00000 -0.01430 -0.01435 2.47135 D27 -1.66347 0.00584 0.00000 0.01070 0.00998 -1.65348 D28 0.52880 0.00664 0.00000 -0.01389 -0.01351 0.51530 D29 0.95168 -0.01594 0.00000 -0.04931 -0.04980 0.90188 D30 -2.17717 -0.01581 0.00000 -0.05766 -0.05819 -2.23537 D31 3.11507 0.00567 0.00000 0.02595 0.02648 3.14155 D32 -0.01378 0.00580 0.00000 0.01760 0.01808 0.00430 D33 -1.07296 -0.00061 0.00000 0.02209 0.02224 -1.05072 D34 2.08137 -0.00048 0.00000 0.01374 0.01384 2.09522 D35 -1.17251 0.00937 0.00000 0.03644 0.03759 -1.13493 D36 2.98774 0.00740 0.00000 0.02821 0.02913 3.01687 D37 0.88534 0.00758 0.00000 0.03344 0.03448 0.91982 D38 2.99657 -0.00765 0.00000 -0.04340 -0.04368 2.95289 D39 0.87364 -0.00962 0.00000 -0.05163 -0.05214 0.82150 D40 -1.22876 -0.00944 0.00000 -0.04640 -0.04679 -1.27555 D41 0.87852 0.00137 0.00000 -0.01281 -0.01290 0.86562 D42 -1.24441 -0.00060 0.00000 -0.02104 -0.02136 -1.26577 D43 2.93637 -0.00042 0.00000 -0.01581 -0.01600 2.92036 D44 -1.78159 0.00346 0.00000 0.00305 0.00332 -1.77827 D45 0.37586 0.00346 0.00000 0.00109 0.00230 0.37816 D46 2.31085 0.00482 0.00000 -0.00444 -0.00371 2.30713 D47 2.50815 0.00046 0.00000 0.00451 0.00332 2.51147 D48 -1.61759 0.00047 0.00000 0.00255 0.00230 -1.61529 D49 0.31739 0.00182 0.00000 -0.00297 -0.00371 0.31369 D50 0.32847 -0.00001 0.00000 0.01460 0.01388 0.34235 D51 2.48592 -0.00001 0.00000 0.01264 0.01287 2.49879 D52 -1.86228 0.00134 0.00000 0.00712 0.00686 -1.85543 D53 0.42719 -0.00366 0.00000 -0.01944 -0.01905 0.40814 D54 2.61444 -0.00153 0.00000 -0.01223 -0.01192 2.60252 D55 -1.56218 -0.00340 0.00000 -0.01710 -0.01693 -1.57911 D56 -1.60427 -0.00470 0.00000 -0.02579 -0.02552 -1.62979 D57 0.58299 -0.00257 0.00000 -0.01858 -0.01839 0.56460 D58 2.68955 -0.00444 0.00000 -0.02345 -0.02340 2.66614 D59 2.58934 -0.00676 0.00000 -0.02563 -0.02551 2.56383 D60 -1.50659 -0.00463 0.00000 -0.01842 -0.01838 -1.52497 D61 0.59998 -0.00650 0.00000 -0.02329 -0.02340 0.57658 D62 0.55621 0.01111 0.00000 0.01962 0.01944 0.57565 D63 -1.62179 0.01206 0.00000 0.03598 0.03562 -1.58618 D64 2.45328 0.00000 0.00000 0.00753 0.00739 2.46067 D65 2.47959 -0.00102 0.00000 -0.04183 -0.04231 2.43727 D66 0.30158 -0.00007 0.00000 -0.02546 -0.02614 0.27545 D67 -1.90653 -0.01213 0.00000 -0.05392 -0.05436 -1.96089 D68 -1.67977 0.01062 0.00000 0.01186 0.01183 -1.66794 D69 2.42541 0.01158 0.00000 0.02823 0.02801 2.45341 D70 0.21730 -0.00049 0.00000 -0.00023 -0.00022 0.21708 D71 -2.23270 0.00086 0.00000 0.02988 0.03019 -2.20250 D72 0.92129 -0.00110 0.00000 0.01789 0.01810 0.93939 D73 1.90368 0.01012 0.00000 0.04754 0.04736 1.95105 D74 -1.22551 0.00816 0.00000 0.03556 0.03527 -1.19024 D75 -0.34633 0.00193 0.00000 0.00092 0.00083 -0.34550 D76 2.80765 -0.00003 0.00000 -0.01107 -0.01126 2.79639 D77 1.86405 -0.00311 0.00000 0.02840 0.02840 1.89245 D78 -1.25028 -0.00104 0.00000 0.02443 0.02446 -1.22582 D79 -0.03330 -0.00023 0.00000 0.00257 0.00264 -0.03066 D80 3.13555 0.00184 0.00000 -0.00140 -0.00129 3.13426 D81 -2.21394 -0.01010 0.00000 -0.03007 -0.03052 -2.24446 D82 0.95492 -0.00802 0.00000 -0.03405 -0.03446 0.92046 D83 0.32604 0.00024 0.00000 0.00041 0.00054 0.32658 D84 -2.82738 0.00252 0.00000 0.01240 0.01209 -2.81528 D85 -0.17785 -0.00116 0.00000 -0.00327 -0.00340 -0.18125 D86 2.93744 -0.00230 0.00000 0.00148 0.00118 2.93862 Item Value Threshold Converged? Maximum Force 0.059243 0.000450 NO RMS Force 0.014941 0.000300 NO Maximum Displacement 0.158175 0.001800 NO RMS Displacement 0.040735 0.001200 NO Predicted change in Energy=-3.057193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442447 1.194829 0.515146 2 6 0 -0.038340 1.271969 0.194586 3 6 0 -1.184983 3.618827 0.190805 4 6 0 -1.993219 2.457453 0.622011 5 1 0 -1.987919 0.275701 0.673168 6 1 0 -2.995237 2.588236 1.009273 7 6 0 0.252968 2.132092 -1.064148 8 1 0 1.287160 2.457560 -0.942474 9 1 0 0.148495 1.564272 -1.987564 10 6 0 -0.695544 3.339699 -1.179853 11 1 0 -0.184074 4.163882 -1.673259 12 1 0 -1.587278 3.081445 -1.755050 13 1 0 -1.721948 4.549794 0.322249 14 1 0 0.475558 0.323681 0.075158 15 6 0 0.903283 3.680095 1.584611 16 1 0 0.664542 4.457562 2.292948 17 6 0 0.851742 2.293984 1.947983 18 1 0 0.306406 2.118983 2.866457 19 6 0 2.313099 3.854338 1.057600 20 6 0 2.268392 1.765254 1.931255 21 8 0 3.166089 2.789962 1.527167 22 8 0 2.654424 0.619238 2.192769 23 8 0 2.759154 4.746668 0.326958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442299 0.000000 3 C 2.459116 2.612001 0.000000 4 C 1.381662 2.325858 1.479181 0.000000 5 H 1.080420 2.241083 3.471869 2.182358 0.000000 6 H 2.144039 3.337592 2.238086 1.082181 2.544696 7 C 2.499413 1.552122 2.419295 2.827428 3.389105 8 H 3.342140 2.110801 2.957085 3.634350 4.254051 9 H 2.988501 2.209554 3.277903 3.492076 3.647490 10 C 2.833964 2.568367 1.481947 2.389359 3.806837 11 H 3.897165 3.445758 2.184865 3.384254 4.886464 12 H 2.955348 3.078066 2.058390 2.490898 3.732152 13 H 3.372110 3.687136 1.082732 2.131042 4.296715 14 H 2.152029 1.085175 3.691715 3.308608 2.535476 15 C 3.580887 2.935625 2.511434 3.288035 4.558473 16 H 4.271465 3.878810 2.922879 3.722386 5.210298 17 C 2.919669 2.216115 2.998522 3.143044 3.709758 18 H 3.072656 2.824036 3.410702 3.231156 3.670441 19 C 4.633721 3.597595 3.611561 4.548120 5.608315 20 C 4.012615 2.929226 4.288438 4.511606 4.681639 21 O 4.980687 3.787934 4.626522 5.248650 5.797813 22 O 4.464311 3.416104 5.267489 5.238979 4.896791 23 O 5.504945 4.462849 4.104482 5.283238 6.530246 6 7 8 9 10 6 H 0.000000 7 C 3.880461 0.000000 8 H 4.708006 1.091003 0.000000 9 H 4.462352 1.089051 1.785143 0.000000 10 C 3.262753 1.539927 2.183033 2.125308 0.000000 11 H 4.193003 2.165685 2.368568 2.639576 1.088269 12 H 3.141191 2.182916 3.051542 2.317063 1.092124 13 H 2.437412 3.415798 3.877074 4.212735 2.184983 14 H 4.248200 2.148934 2.499542 2.429169 3.470288 15 C 4.089208 3.136103 2.833392 4.219815 3.211600 16 H 4.305367 4.104546 3.854298 5.192322 3.893559 17 C 3.970770 3.075333 2.927642 4.063935 3.642935 18 H 3.817091 3.930990 3.947716 4.888165 4.343579 19 C 5.457452 3.422292 2.646476 4.382115 3.784571 20 C 5.406769 3.628904 3.114550 4.459989 4.576329 21 O 6.186344 3.953983 3.120896 4.791819 4.747881 22 O 6.098876 4.320095 3.883115 4.964671 5.477022 23 O 6.183639 3.879709 3.003038 4.722308 4.023055 11 12 13 14 15 11 H 0.000000 12 H 1.774075 0.000000 13 H 2.548733 2.547421 0.000000 14 H 4.270740 3.900027 4.769709 0.000000 15 C 3.468445 4.208872 3.040028 3.704985 0.000000 16 H 4.066595 4.832253 3.096368 4.695027 1.078515 17 C 4.205095 4.503484 3.788874 2.744282 1.433875 18 H 5.003119 5.086324 4.061533 3.323112 2.106291 19 C 3.713392 4.870451 4.160048 4.099670 1.515151 20 C 4.975995 5.494305 5.124976 2.955924 2.377036 21 O 4.832595 5.783806 5.333080 3.928083 2.432269 22 O 5.963870 6.296012 6.172580 3.052718 3.578435 23 O 3.605980 5.098940 4.485427 4.984077 2.482645 16 17 18 19 20 16 H 0.000000 17 C 2.198889 0.000000 18 H 2.434363 1.082410 0.000000 19 C 2.146556 2.315826 3.210956 0.000000 20 C 3.154628 1.512195 2.202071 2.264850 0.000000 21 O 3.102427 2.404014 3.228266 1.442561 1.420976 22 O 4.324627 2.472723 2.866406 3.445430 1.237240 23 O 2.887230 3.504511 4.401108 1.236549 3.421030 21 22 23 21 O 0.000000 22 O 2.327417 0.000000 23 O 2.331265 4.530772 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 2.170960 -1.450815 -0.084772 2 6 0 1.005617 -1.089561 0.684447 3 6 0 1.927792 0.913604 -0.715366 4 6 0 2.563451 -0.408811 -0.902800 5 1 0 2.660023 -2.413406 -0.045502 6 1 0 3.322132 -0.560726 -1.659399 7 6 0 1.187568 0.228488 1.483651 8 1 0 0.172980 0.596373 1.643522 9 1 0 1.679666 0.067804 2.441801 10 6 0 2.035758 1.262884 0.720779 11 1 0 1.715605 2.268816 0.985225 12 1 0 3.095044 1.153471 0.963013 13 1 0 2.316405 1.645695 -1.412023 14 1 0 0.634378 -1.844882 1.369483 15 6 0 -0.541030 0.656719 -1.097766 16 1 0 -0.645145 1.053929 -2.095051 17 6 0 -0.559977 -0.755097 -0.847941 18 1 0 -0.412809 -1.343797 -1.744259 19 6 0 -1.635500 1.189259 -0.195423 20 6 0 -1.823022 -1.064662 -0.076176 21 8 0 -2.543809 0.133019 0.179163 22 8 0 -2.216404 -2.166564 0.326099 23 8 0 -1.805785 2.344130 0.212414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2480890 0.7049237 0.5549882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 454.7042655980 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=899243. SCF Done: E(RAM1) = 0.676510068843E-01 A.U. after 16 cycles Convg = 0.2747D-08 -V/T = 1.0015 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 0.034988246 0.037980791 -0.000024725 2 6 -0.017270438 -0.000968214 -0.027622968 3 6 -0.044994838 -0.041696524 0.011406162 4 6 0.030192783 0.027065113 0.000390171 5 1 -0.000902337 -0.008449135 0.008371586 6 1 -0.007390223 0.006615425 0.007521932 7 6 -0.015373417 0.008722708 0.042640921 8 1 0.019817830 0.009979745 -0.002339551 9 1 -0.000346267 -0.018173743 -0.011615701 10 6 0.038167394 -0.018366371 0.028012449 11 1 0.009296949 0.017251632 -0.005941215 12 1 -0.015209254 -0.005116329 -0.017851633 13 1 0.009704657 0.019473821 0.012356903 14 1 0.014475288 -0.009738058 0.014350696 15 6 0.014762253 -0.036843031 -0.013484672 16 1 -0.022067911 0.013148438 -0.004026915 17 6 0.008947438 0.013055527 -0.019791914 18 1 -0.017654483 -0.021365904 0.000345182 19 6 -0.001919008 0.025583565 -0.022019539 20 6 -0.007420518 -0.025193633 -0.006030571 21 8 -0.034487826 0.000281604 -0.012531390 22 8 0.003177006 0.041490793 -0.008656724 23 8 0.001506677 -0.034738218 0.026541515 ------------------------------------------------------------------- Cartesian Forces: Max 0.044994838 RMS 0.020197483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044835161 RMS 0.011477793 Search for a saddle point. Step number 3 out of a maximum of 138 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 --- -0.07267 -0.00787 0.00186 0.00274 0.00623 Eigenvalues --- 0.00802 0.00962 0.01196 0.01441 0.01702 Eigenvalues --- 0.01891 0.02067 0.02474 0.02583 0.02824 Eigenvalues --- 0.02916 0.03030 0.03252 0.03391 0.03656 Eigenvalues --- 0.03755 0.03847 0.04035 0.04254 0.04495 Eigenvalues --- 0.04897 0.05959 0.06609 0.06767 0.07132 Eigenvalues --- 0.08212 0.09005 0.09553 0.09714 0.10316 Eigenvalues --- 0.11603 0.12967 0.14937 0.16043 0.19026 Eigenvalues --- 0.19741 0.20636 0.24594 0.27716 0.30809 Eigenvalues --- 0.31239 0.33677 0.34998 0.39109 0.39801 Eigenvalues --- 0.39889 0.40141 0.40196 0.40549 0.40645 Eigenvalues --- 0.41616 0.42605 0.44341 0.47876 0.49365 Eigenvalues --- 0.65575 0.94430 0.95263 Eigenvectors required to have negative eigenvalues: R10 R6 R7 D67 R18 1 0.70434 0.50808 -0.12995 -0.12322 -0.11833 D30 D65 D73 R1 D29 1 -0.10521 -0.09733 0.09635 -0.08506 -0.08498 RFO step: Lambda0=5.774810132D-03 Lambda=-8.56917182D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04600840 RMS(Int)= 0.00120000 Iteration 2 RMS(Cart)= 0.00138955 RMS(Int)= 0.00062702 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00062702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72555 -0.02229 0.00000 -0.04510 -0.04397 2.68158 R2 2.61096 0.00763 0.00000 0.02014 0.02057 2.63153 R3 2.04170 0.00887 0.00000 0.00963 0.00963 2.05132 R4 2.93309 -0.02493 0.00000 -0.05047 -0.05023 2.88286 R5 2.05068 0.01379 0.00000 0.01072 0.01072 2.06140 R6 4.18785 -0.04484 0.00000 0.15603 0.15612 4.34397 R7 2.79525 -0.04102 0.00000 -0.10188 -0.10250 2.69274 R8 2.80047 0.00803 0.00000 0.01088 0.01088 2.81136 R9 2.04607 0.01343 0.00000 0.01322 0.01322 2.05928 R10 4.74592 -0.03940 0.00000 -0.11738 -0.11788 4.62804 R11 2.04503 0.01033 0.00000 0.01108 0.01108 2.05611 R12 2.06170 0.02150 0.00000 0.01922 0.01922 2.08092 R13 2.05801 0.01936 0.00000 0.01757 0.01757 2.07558 R14 2.91004 -0.00319 0.00000 -0.00799 -0.00808 2.90196 R15 2.05653 0.02013 0.00000 0.01553 0.01553 2.07206 R16 2.06382 0.02303 0.00000 0.01756 0.01756 2.08137 R17 2.03810 0.01172 0.00000 0.00905 0.00905 2.04714 R18 2.70963 -0.00952 0.00000 -0.02782 -0.02796 2.68167 R19 2.86322 -0.01400 0.00000 -0.00897 -0.00928 2.85394 R20 2.04546 0.01264 0.00000 0.00714 0.00714 2.05260 R21 2.85763 -0.01766 0.00000 -0.02651 -0.02605 2.83158 R22 2.72605 -0.02913 0.00000 -0.03062 -0.03106 2.69498 R23 2.33674 -0.04021 0.00000 -0.01443 -0.01443 2.32231 R24 2.68526 -0.02278 0.00000 -0.00615 -0.00609 2.67916 R25 2.33805 -0.03927 0.00000 -0.01478 -0.01478 2.32327 A1 1.93520 0.01008 0.00000 0.02316 0.02386 1.95906 A2 2.17670 -0.00729 0.00000 -0.00768 -0.00816 2.16854 A3 2.17105 -0.00282 0.00000 -0.01591 -0.01631 2.15473 A4 1.97425 0.00943 0.00000 0.04065 0.03758 2.01183 A5 2.02500 0.00885 0.00000 0.03290 0.03019 2.05519 A6 1.81298 -0.01573 0.00000 -0.07263 -0.07152 1.74146 A7 1.88192 0.00160 0.00000 0.02878 0.02716 1.90908 A8 1.88673 -0.00306 0.00000 -0.03623 -0.03562 1.85110 A9 1.87536 -0.00323 0.00000 -0.00568 -0.00513 1.87023 A10 1.87780 0.01151 0.00000 0.03949 0.03814 1.91594 A11 1.94843 0.00187 0.00000 0.01772 0.01787 1.96630 A12 1.88778 -0.00585 0.00000 -0.01071 -0.01052 1.87726 A13 2.02420 0.00792 0.00000 0.00018 -0.00108 2.02312 A14 1.81655 -0.01519 0.00000 -0.02440 -0.02351 1.79304 A15 1.90077 -0.00233 0.00000 -0.02624 -0.02671 1.87406 A16 2.06819 -0.00424 0.00000 0.00118 0.00005 2.06824 A17 2.10275 0.00723 0.00000 -0.00794 -0.00739 2.09536 A18 2.11223 -0.00299 0.00000 0.00680 0.00735 2.11958 A19 1.82635 0.00134 0.00000 0.01410 0.01428 1.84063 A20 1.96135 -0.00347 0.00000 -0.01104 -0.01096 1.95038 A21 1.96049 -0.00033 0.00000 -0.00245 -0.00284 1.95764 A22 1.91882 -0.00042 0.00000 -0.00684 -0.00686 1.91195 A23 1.93725 0.00027 0.00000 -0.00203 -0.00196 1.93529 A24 1.86092 0.00250 0.00000 0.00766 0.00777 1.86870 A25 1.85630 0.00317 0.00000 0.01660 0.01636 1.87266 A26 2.01741 -0.00043 0.00000 -0.01098 -0.01103 2.00638 A27 1.83589 -0.00028 0.00000 0.00267 0.00284 1.83873 A28 1.91610 0.00017 0.00000 0.00322 0.00370 1.91980 A29 1.93592 -0.00266 0.00000 -0.01071 -0.01107 1.92485 A30 1.90080 -0.00013 0.00000 -0.00126 -0.00132 1.89948 A31 1.77014 -0.01035 0.00000 -0.04013 -0.04015 1.72999 A32 1.65808 0.00032 0.00000 0.03344 0.03329 1.69137 A33 2.19378 -0.00051 0.00000 -0.03675 -0.03726 2.15652 A34 2.12053 0.00283 0.00000 0.01111 0.01103 2.13156 A35 1.92998 0.00630 0.00000 0.02538 0.02386 1.95385 A36 1.80571 0.00099 0.00000 0.00574 0.00674 1.81246 A37 1.83355 0.00177 0.00000 -0.03640 -0.03674 1.79681 A38 1.97627 -0.00445 0.00000 -0.00579 -0.00508 1.97119 A39 1.77855 -0.00924 0.00000 -0.04372 -0.04364 1.73492 A40 1.97082 0.00484 0.00000 0.03148 0.03061 2.00143 A41 1.87708 -0.00182 0.00000 0.00819 0.00683 1.88391 A42 2.00958 0.00728 0.00000 0.03406 0.03294 2.04253 A43 1.93063 -0.00620 0.00000 -0.00916 -0.00958 1.92105 A44 2.24485 0.02295 0.00000 0.03324 0.03342 2.27827 A45 2.10770 -0.01674 0.00000 -0.02408 -0.02389 2.08381 A46 1.92073 -0.00485 0.00000 -0.01186 -0.01117 1.90957 A47 2.23169 0.02121 0.00000 0.04264 0.04228 2.27397 A48 2.13052 -0.01638 0.00000 -0.03095 -0.03131 2.09921 A49 1.82460 0.01221 0.00000 0.01325 0.01303 1.83764 D1 -0.93715 0.01011 0.00000 0.05637 0.05776 -0.87940 D2 -3.12523 -0.00836 0.00000 -0.04957 -0.04989 3.10807 D3 1.10425 0.00161 0.00000 -0.01071 -0.01028 1.09397 D4 2.22696 0.01164 0.00000 0.07687 0.07821 2.30517 D5 0.03888 -0.00683 0.00000 -0.02907 -0.02943 0.00945 D6 -2.01482 0.00313 0.00000 0.00979 0.01017 -2.00465 D7 0.17366 -0.00095 0.00000 -0.00770 -0.00697 0.16669 D8 -2.97225 -0.00072 0.00000 0.00110 0.00146 -2.97079 D9 -2.99036 -0.00254 0.00000 -0.02800 -0.02712 -3.01748 D10 0.14691 -0.00232 0.00000 -0.01920 -0.01868 0.12823 D11 2.72784 -0.01492 0.00000 -0.06658 -0.06708 2.66076 D12 -1.47389 -0.01643 0.00000 -0.07195 -0.07243 -1.54632 D13 0.62458 -0.01591 0.00000 -0.07168 -0.07218 0.55240 D14 -1.29217 0.00548 0.00000 0.03230 0.03281 -1.25936 D15 0.78928 0.00397 0.00000 0.02693 0.02746 0.81674 D16 2.88775 0.00449 0.00000 0.02721 0.02771 2.91546 D17 0.73034 0.00094 0.00000 0.02190 0.02191 0.75225 D18 2.81180 -0.00057 0.00000 0.01653 0.01656 2.82836 D19 -1.37292 -0.00005 0.00000 0.01680 0.01681 -1.35611 D20 -1.65701 0.00089 0.00000 0.01377 0.01360 -1.64341 D21 0.50134 0.00545 0.00000 0.02420 0.02340 0.52474 D22 2.67012 0.00575 0.00000 0.03353 0.03225 2.70237 D23 0.44456 0.00208 0.00000 0.00536 0.00685 0.45141 D24 2.60291 0.00664 0.00000 0.01580 0.01665 2.61956 D25 -1.51149 0.00694 0.00000 0.02513 0.02550 -1.48599 D26 2.47135 0.00071 0.00000 0.01759 0.01796 2.48931 D27 -1.65348 0.00527 0.00000 0.02802 0.02776 -1.62573 D28 0.51530 0.00557 0.00000 0.03735 0.03661 0.55191 D29 0.90188 -0.01523 0.00000 -0.05523 -0.05533 0.84655 D30 -2.23537 -0.01549 0.00000 -0.06404 -0.06385 -2.29921 D31 3.14155 0.00504 0.00000 -0.01242 -0.01212 3.12943 D32 0.00430 0.00479 0.00000 -0.02123 -0.02064 -0.01634 D33 -1.05072 -0.00047 0.00000 -0.04099 -0.04120 -1.09192 D34 2.09522 -0.00072 0.00000 -0.04980 -0.04972 2.04550 D35 -1.13493 0.01029 0.00000 0.03636 0.03716 -1.09776 D36 3.01687 0.00797 0.00000 0.02690 0.02737 3.04425 D37 0.91982 0.00859 0.00000 0.03308 0.03351 0.95333 D38 2.95289 -0.00763 0.00000 -0.02021 -0.01969 2.93320 D39 0.82150 -0.00994 0.00000 -0.02968 -0.02948 0.79202 D40 -1.27555 -0.00933 0.00000 -0.02349 -0.02334 -1.29889 D41 0.86562 0.00148 0.00000 0.02957 0.02979 0.89541 D42 -1.26577 -0.00083 0.00000 0.02011 0.02000 -1.24576 D43 2.92036 -0.00022 0.00000 0.02629 0.02614 2.94650 D44 -1.77827 0.00288 0.00000 -0.01176 -0.01164 -1.78991 D45 0.37816 0.00348 0.00000 0.00035 -0.00043 0.37773 D46 2.30713 0.00482 0.00000 0.02115 0.02004 2.32717 D47 2.51147 -0.00052 0.00000 -0.04049 -0.03938 2.47208 D48 -1.61529 0.00007 0.00000 -0.02839 -0.02818 -1.64346 D49 0.31369 0.00142 0.00000 -0.00758 -0.00770 0.30598 D50 0.34235 0.00024 0.00000 -0.01233 -0.01176 0.33060 D51 2.49879 0.00083 0.00000 -0.00022 -0.00055 2.49824 D52 -1.85543 0.00218 0.00000 0.02058 0.01992 -1.83550 D53 0.40814 -0.00280 0.00000 0.00626 0.00621 0.41434 D54 2.60252 -0.00115 0.00000 0.00560 0.00574 2.60827 D55 -1.57911 -0.00290 0.00000 -0.00073 -0.00057 -1.57968 D56 -1.62979 -0.00444 0.00000 -0.00854 -0.00862 -1.63841 D57 0.56460 -0.00279 0.00000 -0.00920 -0.00908 0.55551 D58 2.66614 -0.00454 0.00000 -0.01553 -0.01539 2.65075 D59 2.56383 -0.00562 0.00000 -0.00381 -0.00395 2.55988 D60 -1.52497 -0.00397 0.00000 -0.00447 -0.00442 -1.52939 D61 0.57658 -0.00573 0.00000 -0.01080 -0.01073 0.56586 D62 0.57565 0.00933 0.00000 0.01699 0.01670 0.59235 D63 -1.58618 0.01070 0.00000 0.03017 0.03042 -1.55575 D64 2.46067 -0.00095 0.00000 -0.04400 -0.04416 2.41652 D65 2.43727 -0.00214 0.00000 -0.00603 -0.00628 2.43099 D66 0.27545 -0.00077 0.00000 0.00716 0.00744 0.28288 D67 -1.96089 -0.01243 0.00000 -0.06702 -0.06714 -2.02803 D68 -1.66794 0.00945 0.00000 0.04207 0.04177 -1.62617 D69 2.45341 0.01083 0.00000 0.05525 0.05550 2.50891 D70 0.21708 -0.00083 0.00000 -0.01892 -0.01909 0.19799 D71 -2.20250 0.00102 0.00000 -0.01149 -0.01132 -2.21383 D72 0.93939 -0.00115 0.00000 -0.02364 -0.02367 0.91572 D73 1.95105 0.01039 0.00000 0.05484 0.05550 2.00655 D74 -1.19024 0.00823 0.00000 0.04269 0.04315 -1.14710 D75 -0.34550 0.00202 0.00000 0.02024 0.01995 -0.32555 D76 2.79639 -0.00015 0.00000 0.00810 0.00760 2.80399 D77 1.89245 -0.00237 0.00000 -0.04121 -0.04108 1.85137 D78 -1.22582 -0.00054 0.00000 -0.03217 -0.03200 -1.25782 D79 -0.03066 0.00013 0.00000 0.01426 0.01452 -0.01614 D80 3.13426 0.00196 0.00000 0.02330 0.02360 -3.12533 D81 -2.24446 -0.01026 0.00000 -0.05988 -0.06030 -2.30476 D82 0.92046 -0.00843 0.00000 -0.05084 -0.05122 0.86924 D83 0.32658 -0.00015 0.00000 -0.01053 -0.01034 0.31624 D84 -2.81528 0.00183 0.00000 0.00052 0.00044 -2.81485 D85 -0.18125 -0.00088 0.00000 -0.00413 -0.00439 -0.18564 D86 2.93862 -0.00200 0.00000 -0.01141 -0.01128 2.92733 Item Value Threshold Converged? Maximum Force 0.044835 0.000450 NO RMS Force 0.011478 0.000300 NO Maximum Displacement 0.156786 0.001800 NO RMS Displacement 0.046359 0.001200 NO Predicted change in Energy=-2.975107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420552 1.209200 0.512028 2 6 0 -0.050933 1.236646 0.141847 3 6 0 -1.177773 3.599912 0.213828 4 6 0 -1.955816 2.487626 0.647321 5 1 0 -1.981753 0.301381 0.710164 6 1 0 -2.945388 2.621140 1.079483 7 6 0 0.282420 2.121226 -1.055515 8 1 0 1.327692 2.434276 -0.907227 9 1 0 0.193807 1.573455 -2.003388 10 6 0 -0.645948 3.340737 -1.151185 11 1 0 -0.112617 4.183093 -1.607565 12 1 0 -1.527362 3.102291 -1.767115 13 1 0 -1.691404 4.550983 0.352214 14 1 0 0.467575 0.282094 0.042244 15 6 0 0.852645 3.659385 1.581943 16 1 0 0.581574 4.462325 2.256739 17 6 0 0.829422 2.297813 1.981154 18 1 0 0.269936 2.101621 2.891260 19 6 0 2.238598 3.845170 1.011463 20 6 0 2.231973 1.774289 1.917851 21 8 0 3.098021 2.800851 1.463810 22 8 0 2.673586 0.652736 2.159864 23 8 0 2.682621 4.707272 0.256577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419028 0.000000 3 C 2.421440 2.619155 0.000000 4 C 1.392546 2.334316 1.424938 0.000000 5 H 1.085514 2.219408 3.431187 2.187301 0.000000 6 H 2.154230 3.342731 2.198140 1.088045 2.538950 7 C 2.487789 1.525543 2.435140 2.836124 3.399403 8 H 3.326851 2.106058 2.982084 3.633303 4.256480 9 H 3.011005 2.185262 3.302091 3.533107 3.703322 10 C 2.812426 2.540309 1.487706 2.382893 3.806137 11 H 3.879098 3.427213 2.189093 3.369941 4.892159 12 H 2.964742 3.050345 2.072191 2.528021 3.766760 13 H 3.356548 3.704082 1.089726 2.101058 4.274523 14 H 2.155283 1.090845 3.707362 3.332164 2.538838 15 C 3.509351 2.959728 2.449056 3.183393 4.479956 16 H 4.199446 3.908687 2.830644 3.595554 5.126012 17 C 2.899275 2.298729 2.974514 3.093977 3.674761 18 H 3.052034 2.900072 3.392548 3.184060 3.614990 19 C 4.537306 3.578070 3.516811 4.423645 5.519111 20 C 3.954314 2.941923 4.226460 4.434035 4.624225 21 O 4.884337 3.756360 4.525856 5.128941 5.711344 22 O 4.448256 3.440400 5.225502 5.204418 4.888483 23 O 5.397943 4.419358 4.016306 5.156997 6.432263 6 7 8 9 10 6 H 0.000000 7 C 3.902163 0.000000 8 H 4.716052 1.101174 0.000000 9 H 4.522862 1.098348 1.796741 0.000000 10 C 3.283462 1.535652 2.185508 2.134180 0.000000 11 H 4.205296 2.170739 2.371355 2.657213 1.096489 12 H 3.216431 2.178112 3.055648 2.314214 1.101415 13 H 2.413647 3.432405 3.896355 4.238933 2.194968 14 H 4.265597 2.149829 2.504633 2.434578 3.466916 15 C 3.969316 3.106006 2.814698 4.199972 3.133258 16 H 4.149139 4.067095 3.831495 5.161842 3.791928 17 C 3.894450 3.090591 2.934218 4.099424 3.616069 18 H 3.727029 3.946844 3.957020 4.923651 4.326155 19 C 5.326968 3.327314 2.549851 4.293156 3.640344 20 C 5.312728 3.572398 3.038811 4.423863 4.489451 21 O 6.058283 3.838815 2.981653 4.686409 4.598585 22 O 6.051009 4.267646 3.793727 4.932514 5.404416 23 O 6.058350 3.764331 2.890810 4.595917 3.863753 11 12 13 14 15 11 H 0.000000 12 H 1.787482 0.000000 13 H 2.543353 2.572387 0.000000 14 H 4.275077 3.899624 4.793818 0.000000 15 C 3.373271 4.146200 2.963000 3.731628 0.000000 16 H 3.936079 4.742226 2.966733 4.731946 1.083302 17 C 4.161805 4.500126 3.752970 2.820183 1.419079 18 H 4.971750 5.092356 4.036457 3.386242 2.116717 19 C 3.535776 4.738652 4.046936 4.095293 1.510241 20 C 4.871139 5.429103 5.055110 2.976180 2.359865 21 O 4.653185 5.650125 5.218927 3.909506 2.406813 22 O 5.866845 6.250556 6.125118 3.080288 3.562268 23 O 3.400463 4.939155 4.377861 4.953239 2.490677 16 17 18 19 20 16 H 0.000000 17 C 2.196016 0.000000 18 H 2.464276 1.086190 0.000000 19 C 2.162711 2.306597 3.232527 0.000000 20 C 3.172412 1.498410 2.214556 2.260560 0.000000 21 O 3.117970 2.380595 3.244164 1.426124 1.417753 22 O 4.347282 2.477732 2.900300 3.420479 1.229420 23 O 2.911193 3.494854 4.421766 1.228914 3.400780 21 22 23 21 O 0.000000 22 O 2.297615 0.000000 23 O 2.294430 4.479045 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 2.127186 -1.449400 -0.058521 2 6 0 1.010886 -1.105697 0.747323 3 6 0 1.908674 0.869847 -0.719365 4 6 0 2.506927 -0.410162 -0.904077 5 1 0 2.608321 -2.422445 -0.052769 6 1 0 3.242054 -0.585464 -1.686829 7 6 0 1.130215 0.219080 1.494322 8 1 0 0.096552 0.573505 1.630362 9 1 0 1.607096 0.091530 2.475487 10 6 0 1.964303 1.248729 0.718210 11 1 0 1.612609 2.262578 0.943396 12 1 0 3.026261 1.170094 0.999595 13 1 0 2.282598 1.613485 -1.422706 14 1 0 0.617508 -1.867457 1.421799 15 6 0 -0.494983 0.626896 -1.120958 16 1 0 -0.546480 1.050919 -2.116495 17 6 0 -0.565822 -0.771761 -0.891772 18 1 0 -0.397270 -1.384668 -1.772536 19 6 0 -1.555547 1.196716 -0.209181 20 6 0 -1.806416 -1.047120 -0.097834 21 8 0 -2.473576 0.174287 0.172512 22 8 0 -2.254573 -2.107112 0.334651 23 8 0 -1.709573 2.337220 0.221814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2537465 0.7276032 0.5750704 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 457.5200963597 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=899243. SCF Done: E(RAM1) = 0.380942616043E-01 A.U. after 16 cycles Convg = 0.6712D-08 -V/T = 1.0008 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 0.033427281 0.020758387 -0.000519089 2 6 -0.024350427 -0.013261007 -0.029171935 3 6 -0.039049586 -0.015872070 -0.003808573 4 6 0.011287611 0.014383635 0.005865520 5 1 0.000340601 -0.005637379 0.009037451 6 1 -0.003939666 0.004054798 0.008726993 7 6 -0.007770211 0.011955220 0.032109338 8 1 0.014215400 0.007602699 -0.003039665 9 1 0.000399576 -0.013650550 -0.008053244 10 6 0.032752278 -0.013576628 0.022183309 11 1 0.006622807 0.012446157 -0.002984541 12 1 -0.009880180 -0.002331192 -0.013745722 13 1 0.011532746 0.015904698 0.009768041 14 1 0.011168505 -0.006337971 0.013766550 15 6 0.018010656 -0.032606444 -0.000717772 16 1 -0.022237601 0.010309796 -0.008264892 17 6 0.008107554 0.023636269 -0.003953400 18 1 -0.015418780 -0.020667704 -0.003472222 19 6 -0.004480534 0.019196911 -0.018155406 20 6 -0.005520105 -0.019714037 -0.009504048 21 8 -0.021153582 -0.002792474 -0.009295319 22 8 0.002765184 0.025853683 -0.003998089 23 8 0.003170471 -0.019654799 0.017226715 ------------------------------------------------------------------- Cartesian Forces: Max 0.039049586 RMS 0.015658551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028247095 RMS 0.008189005 Search for a saddle point. Step number 4 out of a maximum of 138 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 --- -0.08245 -0.01154 0.00171 0.00273 0.00609 Eigenvalues --- 0.00801 0.00962 0.01198 0.01447 0.01694 Eigenvalues --- 0.01889 0.02064 0.02389 0.02526 0.02825 Eigenvalues --- 0.02886 0.03001 0.03316 0.03394 0.03644 Eigenvalues --- 0.03714 0.03841 0.04027 0.04244 0.04363 Eigenvalues --- 0.04887 0.05880 0.06573 0.06774 0.07147 Eigenvalues --- 0.08249 0.09046 0.09556 0.09768 0.10293 Eigenvalues --- 0.11656 0.12977 0.14904 0.16045 0.19474 Eigenvalues --- 0.19737 0.20752 0.25850 0.27759 0.30824 Eigenvalues --- 0.31227 0.33725 0.34972 0.39117 0.39811 Eigenvalues --- 0.39891 0.40143 0.40195 0.40548 0.40644 Eigenvalues --- 0.41630 0.42633 0.44334 0.47877 0.49332 Eigenvalues --- 0.65757 0.94433 0.95367 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 0.60022 0.57883 -0.14685 -0.12684 -0.12378 D73 D4 R7 D65 R1 1 0.11728 0.11603 -0.09837 -0.09798 -0.09790 RFO step: Lambda0=4.122007105D-06 Lambda=-6.42473976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.05030532 RMS(Int)= 0.00320725 Iteration 2 RMS(Cart)= 0.00517937 RMS(Int)= 0.00049639 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00049638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68158 -0.01810 0.00000 -0.03206 -0.03143 2.65014 R2 2.63153 0.01351 0.00000 0.01456 0.01477 2.64630 R3 2.05132 0.00619 0.00000 0.00644 0.00644 2.05777 R4 2.88286 -0.01200 0.00000 -0.01864 -0.01840 2.86446 R5 2.06140 0.00960 0.00000 0.00617 0.00617 2.06757 R6 4.34397 -0.02825 0.00000 0.06908 0.06925 4.41322 R7 2.69274 -0.01492 0.00000 0.02259 0.02215 2.71489 R8 2.81136 0.00656 0.00000 0.00245 0.00220 2.81356 R9 2.05928 0.00969 0.00000 0.00610 0.00610 2.06538 R10 4.62804 -0.02727 0.00000 -0.23992 -0.24033 4.38772 R11 2.05611 0.00755 0.00000 0.00423 0.00423 2.06034 R12 2.08092 0.01525 0.00000 0.01325 0.01325 2.09417 R13 2.07558 0.01373 0.00000 0.01230 0.01230 2.08787 R14 2.90196 -0.00065 0.00000 -0.00689 -0.00688 2.89509 R15 2.07206 0.01403 0.00000 0.01134 0.01134 2.08340 R16 2.08137 0.01610 0.00000 0.01223 0.01223 2.09361 R17 2.04714 0.00806 0.00000 0.00658 0.00658 2.05372 R18 2.68167 -0.00769 0.00000 -0.01364 -0.01361 2.66806 R19 2.85394 -0.00717 0.00000 -0.00033 -0.00064 2.85330 R20 2.05260 0.00877 0.00000 0.00351 0.00351 2.05612 R21 2.83158 -0.00876 0.00000 -0.01328 -0.01291 2.81867 R22 2.69498 -0.01664 0.00000 -0.01285 -0.01314 2.68184 R23 2.32231 -0.02322 0.00000 -0.00684 -0.00684 2.31547 R24 2.67916 -0.01416 0.00000 -0.00147 -0.00128 2.67789 R25 2.32327 -0.02338 0.00000 -0.00727 -0.00727 2.31600 A1 1.95906 0.00856 0.00000 0.01965 0.02013 1.97919 A2 2.16854 -0.00586 0.00000 -0.00818 -0.00850 2.16005 A3 2.15473 -0.00276 0.00000 -0.01209 -0.01238 2.14235 A4 2.01183 0.00931 0.00000 0.03359 0.03133 2.04316 A5 2.05519 0.00445 0.00000 0.02412 0.02227 2.07746 A6 1.74146 -0.01193 0.00000 -0.06293 -0.06218 1.67928 A7 1.90908 0.00230 0.00000 0.01942 0.01810 1.92718 A8 1.85110 -0.00591 0.00000 -0.03522 -0.03473 1.81637 A9 1.87023 -0.00221 0.00000 0.00136 0.00180 1.87203 A10 1.91594 0.01000 0.00000 0.01427 0.01348 1.92942 A11 1.96630 0.00299 0.00000 0.01195 0.01188 1.97818 A12 1.87726 -0.00677 0.00000 -0.01279 -0.01298 1.86428 A13 2.02312 0.00565 0.00000 0.00841 0.00819 2.03131 A14 1.79304 -0.01269 0.00000 0.00002 0.00059 1.79363 A15 1.87406 -0.00228 0.00000 -0.02672 -0.02671 1.84734 A16 2.06824 -0.00591 0.00000 -0.00771 -0.00830 2.05994 A17 2.09536 0.00572 0.00000 0.00682 0.00703 2.10239 A18 2.11958 0.00018 0.00000 0.00082 0.00104 2.12062 A19 1.84063 0.00193 0.00000 0.01314 0.01284 1.85347 A20 1.95038 -0.00375 0.00000 -0.01470 -0.01455 1.93583 A21 1.95764 0.00085 0.00000 0.00373 0.00403 1.96167 A22 1.91195 -0.00061 0.00000 -0.00765 -0.00755 1.90440 A23 1.93529 -0.00096 0.00000 -0.00690 -0.00688 1.92842 A24 1.86870 0.00238 0.00000 0.01146 0.01124 1.87994 A25 1.87266 0.00310 0.00000 0.01343 0.01331 1.88597 A26 2.00638 -0.00109 0.00000 -0.01065 -0.01040 1.99597 A27 1.83873 -0.00004 0.00000 0.00350 0.00331 1.84204 A28 1.91980 0.00070 0.00000 0.00218 0.00221 1.92201 A29 1.92485 -0.00263 0.00000 -0.00698 -0.00696 1.91789 A30 1.89948 -0.00021 0.00000 -0.00165 -0.00167 1.89781 A31 1.72999 -0.00984 0.00000 -0.04216 -0.04262 1.68737 A32 1.69137 0.00168 0.00000 0.04729 0.04771 1.73908 A33 2.15652 -0.00262 0.00000 -0.04555 -0.04636 2.11016 A34 2.13156 0.00280 0.00000 0.01173 0.01188 2.14344 A35 1.95385 0.00565 0.00000 0.02143 0.01967 1.97352 A36 1.81246 0.00144 0.00000 0.00463 0.00558 1.81804 A37 1.79681 0.00221 0.00000 -0.02424 -0.02431 1.77250 A38 1.97119 -0.00519 0.00000 -0.01699 -0.01654 1.95465 A39 1.73492 -0.00925 0.00000 -0.04019 -0.03993 1.69499 A40 2.00143 0.00482 0.00000 0.03039 0.02965 2.03108 A41 1.88391 -0.00099 0.00000 0.00589 0.00470 1.88862 A42 2.04253 0.00610 0.00000 0.02933 0.02804 2.07057 A43 1.92105 -0.00474 0.00000 -0.00700 -0.00743 1.91362 A44 2.27827 0.01624 0.00000 0.01949 0.01970 2.29796 A45 2.08381 -0.01152 0.00000 -0.01255 -0.01234 2.07147 A46 1.90957 -0.00339 0.00000 -0.00731 -0.00677 1.90280 A47 2.27397 0.01518 0.00000 0.02854 0.02826 2.30223 A48 2.09921 -0.01181 0.00000 -0.02139 -0.02166 2.07755 A49 1.83764 0.00808 0.00000 0.01002 0.00992 1.84755 D1 -0.87940 0.01153 0.00000 0.05331 0.05395 -0.82544 D2 3.10807 -0.00741 0.00000 -0.04137 -0.04187 3.06620 D3 1.09397 0.00123 0.00000 -0.01183 -0.01203 1.08194 D4 2.30517 0.01320 0.00000 0.06946 0.07024 2.37541 D5 0.00945 -0.00575 0.00000 -0.02522 -0.02558 -0.01613 D6 -2.00465 0.00289 0.00000 0.00432 0.00426 -2.00039 D7 0.16669 -0.00088 0.00000 -0.02029 -0.01998 0.14671 D8 -2.97079 0.00033 0.00000 -0.00112 -0.00086 -2.97165 D9 -3.01748 -0.00262 0.00000 -0.03619 -0.03597 -3.05345 D10 0.12823 -0.00142 0.00000 -0.01702 -0.01686 0.11137 D11 2.66076 -0.01247 0.00000 -0.04527 -0.04573 2.61503 D12 -1.54632 -0.01403 0.00000 -0.05436 -0.05490 -1.60122 D13 0.55240 -0.01301 0.00000 -0.04736 -0.04793 0.50447 D14 -1.25936 0.00560 0.00000 0.04324 0.04350 -1.21587 D15 0.81674 0.00403 0.00000 0.03415 0.03432 0.85107 D16 2.91546 0.00505 0.00000 0.04115 0.04130 2.95676 D17 0.75225 0.00104 0.00000 0.03574 0.03578 0.78803 D18 2.82836 -0.00053 0.00000 0.02664 0.02661 2.85497 D19 -1.35611 0.00049 0.00000 0.03365 0.03358 -1.32253 D20 -1.64341 -0.00125 0.00000 0.02015 0.01958 -1.62383 D21 0.52474 0.00320 0.00000 0.03154 0.03065 0.55538 D22 2.70237 0.00209 0.00000 0.03280 0.03185 2.73422 D23 0.45141 0.00171 0.00000 0.01713 0.01816 0.46957 D24 2.61956 0.00615 0.00000 0.02852 0.02922 2.64878 D25 -1.48599 0.00504 0.00000 0.02978 0.03043 -1.45556 D26 2.48931 0.00040 0.00000 0.02283 0.02287 2.51218 D27 -1.62573 0.00485 0.00000 0.03422 0.03394 -1.59179 D28 0.55191 0.00373 0.00000 0.03548 0.03514 0.58705 D29 0.84655 -0.01379 0.00000 -0.02933 -0.02932 0.81723 D30 -2.29921 -0.01500 0.00000 -0.04877 -0.04863 -2.34785 D31 3.12943 0.00506 0.00000 0.00445 0.00453 3.13395 D32 -0.01634 0.00385 0.00000 -0.01498 -0.01479 -0.03113 D33 -1.09192 -0.00035 0.00000 -0.02968 -0.02973 -1.12165 D34 2.04550 -0.00156 0.00000 -0.04911 -0.04904 1.99646 D35 -1.09776 0.01137 0.00000 0.02975 0.02986 -1.06790 D36 3.04425 0.00887 0.00000 0.02395 0.02402 3.06826 D37 0.95333 0.00979 0.00000 0.02979 0.02985 0.98318 D38 2.93320 -0.00684 0.00000 -0.00732 -0.00724 2.92595 D39 0.79202 -0.00935 0.00000 -0.01312 -0.01309 0.77894 D40 -1.29889 -0.00843 0.00000 -0.00728 -0.00725 -1.30615 D41 0.89541 0.00147 0.00000 0.02102 0.02087 0.91628 D42 -1.24576 -0.00104 0.00000 0.01523 0.01503 -1.23074 D43 2.94650 -0.00012 0.00000 0.02107 0.02086 2.96736 D44 -1.78991 0.00187 0.00000 -0.00363 -0.00322 -1.79313 D45 0.37773 0.00275 0.00000 0.01092 0.01043 0.38816 D46 2.32717 0.00482 0.00000 0.03485 0.03350 2.36067 D47 2.47208 -0.00078 0.00000 -0.01451 -0.01337 2.45871 D48 -1.64346 0.00009 0.00000 0.00004 0.00028 -1.64319 D49 0.30598 0.00216 0.00000 0.02398 0.02335 0.32933 D50 0.33060 0.00035 0.00000 -0.01163 -0.01073 0.31987 D51 2.49824 0.00123 0.00000 0.00292 0.00292 2.50116 D52 -1.83550 0.00330 0.00000 0.02685 0.02599 -1.80951 D53 0.41434 -0.00156 0.00000 0.01191 0.01139 0.42574 D54 2.60827 -0.00038 0.00000 0.00909 0.00886 2.61713 D55 -1.57968 -0.00187 0.00000 0.00400 0.00380 -1.57588 D56 -1.63841 -0.00390 0.00000 -0.00246 -0.00280 -1.64120 D57 0.55551 -0.00272 0.00000 -0.00528 -0.00533 0.55019 D58 2.65075 -0.00421 0.00000 -0.01037 -0.01039 2.64036 D59 2.55988 -0.00408 0.00000 0.00373 0.00344 2.56332 D60 -1.52939 -0.00290 0.00000 0.00090 0.00091 -1.52847 D61 0.56586 -0.00439 0.00000 -0.00418 -0.00416 0.56170 D62 0.59235 0.00673 0.00000 0.00598 0.00568 0.59803 D63 -1.55575 0.00886 0.00000 0.02655 0.02671 -1.52905 D64 2.41652 -0.00289 0.00000 -0.04586 -0.04595 2.37057 D65 2.43099 -0.00327 0.00000 -0.00950 -0.00959 2.42140 D66 0.28288 -0.00114 0.00000 0.01107 0.01144 0.29432 D67 -2.02803 -0.01289 0.00000 -0.06134 -0.06122 -2.08925 D68 -1.62617 0.00841 0.00000 0.03484 0.03446 -1.59171 D69 2.50891 0.01054 0.00000 0.05542 0.05549 2.56440 D70 0.19799 -0.00121 0.00000 -0.01700 -0.01716 0.18083 D71 -2.21383 -0.00007 0.00000 -0.02256 -0.02242 -2.23625 D72 0.91572 -0.00204 0.00000 -0.02830 -0.02837 0.88735 D73 2.00655 0.01085 0.00000 0.05481 0.05553 2.06207 D74 -1.14710 0.00888 0.00000 0.04907 0.04958 -1.09752 D75 -0.32555 0.00198 0.00000 0.02038 0.02024 -0.30531 D76 2.80399 0.00000 0.00000 0.01464 0.01429 2.81829 D77 1.85137 -0.00082 0.00000 -0.02997 -0.02967 1.82170 D78 -1.25782 0.00034 0.00000 -0.02353 -0.02330 -1.28112 D79 -0.01614 0.00066 0.00000 0.01040 0.01064 -0.00551 D80 -3.12533 0.00181 0.00000 0.01683 0.01701 -3.10832 D81 -2.30476 -0.01060 0.00000 -0.06419 -0.06446 -2.36922 D82 0.86924 -0.00945 0.00000 -0.05775 -0.05809 0.81114 D83 0.31624 -0.00054 0.00000 -0.01323 -0.01317 0.30307 D84 -2.81485 0.00097 0.00000 -0.00847 -0.00836 -2.82320 D85 -0.18564 -0.00077 0.00000 0.00053 0.00036 -0.18528 D86 2.92733 -0.00122 0.00000 -0.00411 -0.00402 2.92331 Item Value Threshold Converged? Maximum Force 0.028247 0.000450 NO RMS Force 0.008189 0.000300 NO Maximum Displacement 0.206539 0.001800 NO RMS Displacement 0.054721 0.001200 NO Predicted change in Energy=-2.375229D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399685 1.209954 0.525412 2 6 0 -0.059288 1.199404 0.113179 3 6 0 -1.126085 3.609877 0.240608 4 6 0 -1.923001 2.499290 0.682775 5 1 0 -1.968116 0.310983 0.758842 6 1 0 -2.897689 2.647108 1.148446 7 6 0 0.314170 2.107033 -1.041986 8 1 0 1.371170 2.396836 -0.878159 9 1 0 0.230551 1.573433 -2.005824 10 6 0 -0.577138 3.350706 -1.118888 11 1 0 -0.014216 4.194686 -1.550515 12 1 0 -1.456932 3.144778 -1.759960 13 1 0 -1.610198 4.577917 0.392525 14 1 0 0.463243 0.241694 0.030522 15 6 0 0.779744 3.639134 1.566535 16 1 0 0.472582 4.458286 2.211310 17 6 0 0.791940 2.293201 1.992805 18 1 0 0.220733 2.065299 2.890377 19 6 0 2.145501 3.846040 0.956858 20 6 0 2.189547 1.783164 1.886238 21 8 0 3.021764 2.816760 1.389044 22 8 0 2.678405 0.681907 2.110477 23 8 0 2.573326 4.698034 0.187174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402395 0.000000 3 C 2.432200 2.639067 0.000000 4 C 1.400360 2.342556 1.436659 0.000000 5 H 1.088922 2.202225 3.443876 2.190093 0.000000 6 H 2.167394 3.350245 2.211261 1.090283 2.544283 7 C 2.489737 1.515807 2.444979 2.851947 3.417252 8 H 3.325107 2.112535 2.993224 3.646721 4.263963 9 H 3.032646 2.171193 3.321750 3.567011 3.751172 10 C 2.821901 2.532639 1.488873 2.404630 3.834137 11 H 3.890709 3.426605 2.187779 3.391963 4.922804 12 H 2.994953 3.040812 2.080397 2.569208 3.825711 13 H 3.377151 3.727962 1.092952 2.121976 4.297559 14 H 2.157069 1.094111 3.730249 3.349080 2.539047 15 C 3.425604 2.961166 2.321879 3.063513 4.390864 16 H 4.110875 3.912205 2.675668 3.451508 5.026608 17 C 2.851295 2.335374 2.912498 3.021516 3.615212 18 H 2.991726 2.922501 3.349763 3.107644 3.523084 19 C 4.438855 3.546487 3.357389 4.294364 5.427493 20 C 3.881109 2.922632 4.127759 4.344447 4.552417 21 O 4.782980 3.706286 4.376367 5.005028 5.619161 22 O 4.407050 3.428114 5.152044 5.149190 4.853314 23 O 5.297728 4.379103 3.856499 5.029618 6.340166 6 7 8 9 10 6 H 0.000000 7 C 3.925011 0.000000 8 H 4.732116 1.108185 0.000000 9 H 4.570348 1.104855 1.802951 0.000000 10 C 3.319760 1.532014 2.182596 2.144229 0.000000 11 H 4.241910 2.173645 2.367197 2.671738 1.102490 12 H 3.283638 2.174673 3.055348 2.318874 1.107889 13 H 2.440712 3.444747 3.906444 4.262319 2.204003 14 H 4.281546 2.156846 2.508917 2.444254 3.474117 15 C 3.831766 3.060797 2.805284 4.162990 3.022552 16 H 3.970992 4.017141 3.821237 5.115191 3.663177 17 C 3.801520 3.077804 2.930645 4.101494 3.560242 18 H 3.619030 3.933694 3.954147 4.920855 4.285215 19 C 5.187284 3.220760 2.463141 4.196339 3.459312 20 C 5.212554 3.492339 2.947580 4.362317 4.375217 21 O 5.926769 3.707382 2.835666 4.567479 4.418927 22 O 5.990021 4.190300 3.685348 4.871421 5.305643 23 O 5.921347 3.650740 2.806354 4.478947 3.666949 11 12 13 14 15 11 H 0.000000 12 H 1.796553 0.000000 13 H 2.543507 2.590477 0.000000 14 H 4.284132 3.914179 4.820065 0.000000 15 C 3.264201 4.038896 2.823373 3.741939 0.000000 16 H 3.802340 4.606443 2.767718 4.747164 1.086781 17 C 4.101298 4.457112 3.681180 2.857844 1.411875 18 H 4.930619 5.060184 3.988084 3.400458 2.131198 19 C 3.327589 4.566223 3.867737 4.084041 1.509903 20 C 4.741654 5.333439 4.947715 2.966469 2.352527 21 O 4.444869 5.484755 5.054680 3.875896 2.394672 22 O 5.743926 6.176328 6.043374 3.070333 3.556119 23 O 3.157261 4.737818 4.190283 4.933148 2.498167 16 17 18 19 20 16 H 0.000000 17 C 2.199392 0.000000 18 H 2.500188 1.088050 0.000000 19 C 2.178796 2.305780 3.257954 0.000000 20 C 3.195296 1.491577 2.228032 2.262995 0.000000 21 O 3.141505 2.368703 3.265649 1.419168 1.417077 22 O 4.374569 2.483720 2.926119 3.409774 1.225574 23 O 2.927069 3.495262 4.446717 1.225292 3.395669 21 22 23 21 O 0.000000 22 O 2.279464 0.000000 23 O 2.277011 4.454145 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 2.082680 -1.456659 -0.042422 2 6 0 1.001155 -1.134152 0.790047 3 6 0 1.839162 0.869731 -0.708910 4 6 0 2.453314 -0.414689 -0.901455 5 1 0 2.556296 -2.436886 -0.066817 6 1 0 3.170936 -0.588539 -1.703646 7 6 0 1.057617 0.199292 1.508662 8 1 0 0.006680 0.528133 1.633037 9 1 0 1.523148 0.091100 2.504795 10 6 0 1.859203 1.247973 0.730977 11 1 0 1.468261 2.257083 0.941564 12 1 0 2.924290 1.208681 1.033405 13 1 0 2.188881 1.627159 -1.414986 14 1 0 0.589189 -1.905197 1.447962 15 6 0 -0.427016 0.601713 -1.137543 16 1 0 -0.421964 1.048391 -2.128273 17 6 0 -0.544794 -0.789257 -0.926072 18 1 0 -0.348653 -1.427098 -1.785456 19 6 0 -1.465908 1.203912 -0.222191 20 6 0 -1.774753 -1.035534 -0.119010 21 8 0 -2.397440 0.205469 0.164331 22 8 0 -2.266309 -2.064116 0.330904 23 8 0 -1.603878 2.339047 0.218004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2488383 0.7622277 0.5994923 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 460.6324697007 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=899243. SCF Done: E(RAM1) = 0.155134925644E-01 A.U. after 16 cycles Convg = 0.7156D-08 -V/T = 1.0003 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 0.015361491 0.025088404 0.003170818 2 6 -0.011945610 -0.010284512 -0.025183352 3 6 -0.037343601 -0.022267089 0.002769622 4 6 0.019105272 0.014778180 -0.001186585 5 1 0.000682067 -0.003868091 0.007983812 6 1 -0.001604126 0.003202908 0.006605657 7 6 -0.004292057 0.009853570 0.025750794 8 1 0.010395134 0.005023562 -0.003100608 9 1 0.000379813 -0.010032147 -0.005791621 10 6 0.024219520 -0.011970554 0.017794512 11 1 0.005140737 0.009034904 -0.001351692 12 1 -0.006594759 -0.000767975 -0.010971050 13 1 0.010912261 0.011482401 0.007912180 14 1 0.008701194 -0.004493979 0.012333001 15 6 0.011142456 -0.018699413 -0.003208324 16 1 -0.018618011 0.007087916 -0.007897574 17 6 0.005980979 0.013138070 -0.001474911 18 1 -0.011868475 -0.018533451 -0.004731131 19 6 -0.005850395 0.013888286 -0.012926129 20 6 -0.005328795 -0.013456690 -0.008242370 21 8 -0.014695582 -0.003084493 -0.008508455 22 8 0.002456050 0.016948305 -0.001846170 23 8 0.003664436 -0.012068111 0.012099577 ------------------------------------------------------------------- Cartesian Forces: Max 0.037343601 RMS 0.012363538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026266832 RMS 0.006532470 Search for a saddle point. Step number 5 out of a maximum of 138 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 --- -0.08292 -0.00418 0.00135 0.00282 0.00625 Eigenvalues --- 0.00791 0.00962 0.01197 0.01468 0.01717 Eigenvalues --- 0.01883 0.02102 0.02437 0.02621 0.02817 Eigenvalues --- 0.02904 0.03044 0.03301 0.03376 0.03661 Eigenvalues --- 0.03713 0.03856 0.04021 0.04228 0.04411 Eigenvalues --- 0.04868 0.05837 0.06502 0.06750 0.07145 Eigenvalues --- 0.08210 0.08942 0.09576 0.09809 0.10283 Eigenvalues --- 0.11627 0.13104 0.14985 0.16107 0.19666 Eigenvalues --- 0.19887 0.20802 0.26168 0.27745 0.30882 Eigenvalues --- 0.31261 0.33889 0.35081 0.39120 0.39814 Eigenvalues --- 0.39890 0.40141 0.40196 0.40549 0.40644 Eigenvalues --- 0.41729 0.42634 0.44327 0.47898 0.49335 Eigenvalues --- 0.65921 0.94433 0.95397 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 0.66907 0.53629 -0.13157 -0.12586 -0.11381 D73 R7 D4 D65 D29 1 0.10400 -0.10343 0.09892 -0.09622 -0.09305 RFO step: Lambda0=1.018067299D-03 Lambda=-5.11892376D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.05404928 RMS(Int)= 0.00109074 Iteration 2 RMS(Cart)= 0.00137314 RMS(Int)= 0.00053300 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00053300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65014 -0.00696 0.00000 -0.01387 -0.01294 2.63720 R2 2.64630 0.00365 0.00000 0.01148 0.01171 2.65801 R3 2.05777 0.00455 0.00000 0.00507 0.00507 2.06284 R4 2.86446 -0.01003 0.00000 -0.01422 -0.01380 2.85066 R5 2.06757 0.00716 0.00000 0.00356 0.00356 2.07113 R6 4.41322 -0.02627 0.00000 0.14803 0.14815 4.56136 R7 2.71489 -0.02375 0.00000 -0.07091 -0.07158 2.64331 R8 2.81356 0.00471 0.00000 0.00653 0.00641 2.81997 R9 2.06538 0.00644 0.00000 0.00738 0.00738 2.07276 R10 4.38772 -0.02502 0.00000 -0.19187 -0.19248 4.19523 R11 2.06034 0.00469 0.00000 0.00620 0.00620 2.06654 R12 2.09417 0.01077 0.00000 0.01024 0.01024 2.10441 R13 2.08787 0.00987 0.00000 0.01054 0.01054 2.09841 R14 2.89509 -0.00125 0.00000 -0.00458 -0.00431 2.89077 R15 2.08340 0.01007 0.00000 0.00922 0.00922 2.09262 R16 2.09361 0.01173 0.00000 0.01079 0.01079 2.10440 R17 2.05372 0.00592 0.00000 0.00522 0.00522 2.05894 R18 2.66806 -0.00200 0.00000 -0.01127 -0.01151 2.65655 R19 2.85330 -0.00572 0.00000 -0.00093 -0.00124 2.85207 R20 2.05612 0.00621 0.00000 0.00193 0.00193 2.05805 R21 2.81867 -0.00634 0.00000 -0.01142 -0.01105 2.80763 R22 2.68184 -0.01044 0.00000 -0.00507 -0.00538 2.67646 R23 2.31547 -0.01471 0.00000 -0.00282 -0.00282 2.31264 R24 2.67789 -0.00837 0.00000 0.00327 0.00342 2.68130 R25 2.31600 -0.01459 0.00000 -0.00275 -0.00275 2.31325 A1 1.97919 0.00544 0.00000 0.01664 0.01744 1.99664 A2 2.16005 -0.00370 0.00000 -0.00732 -0.00778 2.15227 A3 2.14235 -0.00181 0.00000 -0.00996 -0.01037 2.13198 A4 2.04316 0.00497 0.00000 0.02166 0.01873 2.06189 A5 2.07746 0.00500 0.00000 0.02772 0.02560 2.10306 A6 1.67928 -0.01098 0.00000 -0.07478 -0.07393 1.60534 A7 1.92718 0.00134 0.00000 0.02313 0.02207 1.94925 A8 1.81637 -0.00239 0.00000 -0.02935 -0.02918 1.78719 A9 1.87203 -0.00235 0.00000 0.00186 0.00225 1.87428 A10 1.92942 0.00788 0.00000 0.03100 0.03004 1.95946 A11 1.97818 0.00184 0.00000 0.01575 0.01555 1.99373 A12 1.86428 -0.00442 0.00000 -0.01156 -0.01190 1.85238 A13 2.03131 0.00400 0.00000 -0.00359 -0.00409 2.02722 A14 1.79363 -0.00959 0.00000 0.00456 0.00509 1.79872 A15 1.84734 -0.00259 0.00000 -0.04378 -0.04395 1.80340 A16 2.05994 -0.00113 0.00000 0.00754 0.00672 2.06665 A17 2.10239 0.00299 0.00000 -0.00950 -0.00911 2.09328 A18 2.12062 -0.00188 0.00000 0.00174 0.00214 2.12276 A19 1.85347 0.00158 0.00000 0.00896 0.00887 1.86234 A20 1.93583 -0.00185 0.00000 -0.00896 -0.00889 1.92694 A21 1.96167 -0.00097 0.00000 0.00128 0.00130 1.96296 A22 1.90440 -0.00100 0.00000 -0.00957 -0.00954 1.89486 A23 1.92842 0.00030 0.00000 0.00130 0.00140 1.92981 A24 1.87994 0.00187 0.00000 0.00640 0.00625 1.88619 A25 1.88597 0.00286 0.00000 0.01486 0.01471 1.90068 A26 1.99597 -0.00071 0.00000 -0.00764 -0.00758 1.98839 A27 1.84204 -0.00035 0.00000 -0.00042 -0.00043 1.84161 A28 1.92201 0.00010 0.00000 0.00163 0.00190 1.92391 A29 1.91789 -0.00180 0.00000 -0.00690 -0.00711 1.91078 A30 1.89781 -0.00021 0.00000 -0.00190 -0.00194 1.89587 A31 1.68737 -0.00805 0.00000 -0.03707 -0.03734 1.65003 A32 1.73908 0.00082 0.00000 0.04567 0.04582 1.78490 A33 2.11016 -0.00161 0.00000 -0.04818 -0.04890 2.06126 A34 2.14344 0.00239 0.00000 0.01164 0.01181 2.15524 A35 1.97352 0.00407 0.00000 0.01564 0.01387 1.98739 A36 1.81804 0.00132 0.00000 0.00672 0.00769 1.82573 A37 1.77250 0.00078 0.00000 -0.02846 -0.02880 1.74370 A38 1.95465 -0.00414 0.00000 -0.02060 -0.02016 1.93449 A39 1.69499 -0.00701 0.00000 -0.03085 -0.03034 1.66465 A40 2.03108 0.00378 0.00000 0.02782 0.02713 2.05821 A41 1.88862 -0.00073 0.00000 0.00474 0.00354 1.89216 A42 2.07057 0.00471 0.00000 0.02710 0.02583 2.09639 A43 1.91362 -0.00383 0.00000 -0.00656 -0.00699 1.90663 A44 2.29796 0.01207 0.00000 0.01387 0.01407 2.31204 A45 2.07147 -0.00826 0.00000 -0.00741 -0.00720 2.06427 A46 1.90280 -0.00304 0.00000 -0.00525 -0.00471 1.89809 A47 2.30223 0.01146 0.00000 0.02067 0.02040 2.32263 A48 2.07755 -0.00845 0.00000 -0.01548 -0.01575 2.06180 A49 1.84755 0.00672 0.00000 0.00695 0.00675 1.85430 D1 -0.82544 0.00972 0.00000 0.06461 0.06521 -0.76024 D2 3.06620 -0.00614 0.00000 -0.04304 -0.04343 3.02277 D3 1.08194 0.00205 0.00000 -0.00642 -0.00617 1.07577 D4 2.37541 0.01108 0.00000 0.07680 0.07740 2.45281 D5 -0.01613 -0.00478 0.00000 -0.03084 -0.03123 -0.04736 D6 -2.00039 0.00340 0.00000 0.00578 0.00603 -1.99436 D7 0.14671 -0.00068 0.00000 -0.02146 -0.02116 0.12555 D8 -2.97165 0.00029 0.00000 -0.01116 -0.01098 -2.98262 D9 -3.05345 -0.00209 0.00000 -0.03343 -0.03312 -3.08657 D10 0.11137 -0.00112 0.00000 -0.02312 -0.02293 0.08844 D11 2.61503 -0.01110 0.00000 -0.04626 -0.04642 2.56860 D12 -1.60122 -0.01236 0.00000 -0.05723 -0.05741 -1.65863 D13 0.50447 -0.01194 0.00000 -0.05447 -0.05478 0.44968 D14 -1.21587 0.00480 0.00000 0.05454 0.05473 -1.16114 D15 0.85107 0.00354 0.00000 0.04357 0.04374 0.89481 D16 2.95676 0.00397 0.00000 0.04634 0.04637 3.00313 D17 0.78803 0.00142 0.00000 0.05162 0.05144 0.83947 D18 2.85497 0.00017 0.00000 0.04065 0.04045 2.89542 D19 -1.32253 0.00059 0.00000 0.04342 0.04308 -1.27945 D20 -1.62383 0.00153 0.00000 0.03901 0.03819 -1.58564 D21 0.55538 0.00436 0.00000 0.04345 0.04260 0.59799 D22 2.73422 0.00398 0.00000 0.04816 0.04721 2.78144 D23 0.46957 0.00231 0.00000 0.02785 0.02853 0.49809 D24 2.64878 0.00515 0.00000 0.03229 0.03294 2.68171 D25 -1.45556 0.00476 0.00000 0.03700 0.03754 -1.41802 D26 2.51218 0.00166 0.00000 0.04094 0.04064 2.55283 D27 -1.59179 0.00449 0.00000 0.04539 0.04506 -1.54673 D28 0.58705 0.00411 0.00000 0.05010 0.04966 0.63672 D29 0.81723 -0.01070 0.00000 -0.03495 -0.03511 0.78212 D30 -2.34785 -0.01161 0.00000 -0.04553 -0.04563 -2.39348 D31 3.13395 0.00401 0.00000 0.00322 0.00364 3.13759 D32 -0.03113 0.00310 0.00000 -0.00736 -0.00688 -0.03801 D33 -1.12165 -0.00091 0.00000 -0.04880 -0.04888 -1.17053 D34 1.99646 -0.00183 0.00000 -0.05938 -0.05940 1.93706 D35 -1.06790 0.00820 0.00000 0.04217 0.04257 -1.02533 D36 3.06826 0.00641 0.00000 0.03411 0.03426 3.10252 D37 0.98318 0.00733 0.00000 0.04114 0.04126 1.02444 D38 2.92595 -0.00597 0.00000 -0.00798 -0.00754 2.91841 D39 0.77894 -0.00777 0.00000 -0.01604 -0.01586 0.76308 D40 -1.30615 -0.00685 0.00000 -0.00901 -0.00886 -1.31500 D41 0.91628 0.00152 0.00000 0.04402 0.04424 0.96051 D42 -1.23074 -0.00028 0.00000 0.03596 0.03592 -1.19482 D43 2.96736 0.00064 0.00000 0.04300 0.04292 3.01028 D44 -1.79313 0.00225 0.00000 0.01420 0.01437 -1.77876 D45 0.38816 0.00264 0.00000 0.02762 0.02712 0.41528 D46 2.36067 0.00417 0.00000 0.04785 0.04640 2.40707 D47 2.45871 -0.00048 0.00000 -0.01790 -0.01672 2.44200 D48 -1.64319 -0.00009 0.00000 -0.00448 -0.00396 -1.64715 D49 0.32933 0.00144 0.00000 0.01575 0.01531 0.34464 D50 0.31987 0.00077 0.00000 0.00367 0.00458 0.32445 D51 2.50116 0.00116 0.00000 0.01709 0.01733 2.51849 D52 -1.80951 0.00269 0.00000 0.03732 0.03661 -1.77290 D53 0.42574 -0.00200 0.00000 -0.01030 -0.01051 0.41523 D54 2.61713 -0.00087 0.00000 -0.00865 -0.00861 2.60852 D55 -1.57588 -0.00221 0.00000 -0.01432 -0.01427 -1.59015 D56 -1.64120 -0.00356 0.00000 -0.02329 -0.02351 -1.66472 D57 0.55019 -0.00244 0.00000 -0.02164 -0.02162 0.52857 D58 2.64036 -0.00377 0.00000 -0.02731 -0.02728 2.61308 D59 2.56332 -0.00365 0.00000 -0.01632 -0.01653 2.54679 D60 -1.52847 -0.00252 0.00000 -0.01466 -0.01464 -1.54311 D61 0.56170 -0.00386 0.00000 -0.02033 -0.02030 0.54140 D62 0.59803 0.00554 0.00000 -0.00803 -0.00858 0.58945 D63 -1.52905 0.00807 0.00000 0.02256 0.02262 -1.50643 D64 2.37057 -0.00200 0.00000 -0.05105 -0.05125 2.31932 D65 2.42140 -0.00303 0.00000 -0.01754 -0.01780 2.40360 D66 0.29432 -0.00050 0.00000 0.01305 0.01340 0.30773 D67 -2.08925 -0.01057 0.00000 -0.06055 -0.06047 -2.14971 D68 -1.59171 0.00645 0.00000 0.02278 0.02223 -1.56948 D69 2.56440 0.00897 0.00000 0.05336 0.05343 2.61783 D70 0.18083 -0.00109 0.00000 -0.02024 -0.02043 0.16040 D71 -2.23625 0.00076 0.00000 -0.01592 -0.01555 -2.25180 D72 0.88735 -0.00113 0.00000 -0.02274 -0.02258 0.86477 D73 2.06207 0.00958 0.00000 0.05697 0.05755 2.11962 D74 -1.09752 0.00769 0.00000 0.05016 0.05052 -1.04700 D75 -0.30531 0.00197 0.00000 0.02299 0.02284 -0.28247 D76 2.81829 0.00008 0.00000 0.01618 0.01581 2.83410 D77 1.82170 -0.00144 0.00000 -0.02775 -0.02772 1.79397 D78 -1.28112 -0.00020 0.00000 -0.02519 -0.02520 -1.30632 D79 -0.00551 0.00050 0.00000 0.01331 0.01356 0.00805 D80 -3.10832 0.00174 0.00000 0.01587 0.01608 -3.09224 D81 -2.36922 -0.00928 0.00000 -0.06229 -0.06257 -2.43180 D82 0.81114 -0.00805 0.00000 -0.05973 -0.06005 0.75110 D83 0.30307 -0.00075 0.00000 -0.01485 -0.01475 0.28831 D84 -2.82320 0.00062 0.00000 -0.00930 -0.00911 -2.83232 D85 -0.18528 -0.00026 0.00000 0.00017 -0.00004 -0.18532 D86 2.92331 -0.00082 0.00000 -0.00111 -0.00124 2.92207 Item Value Threshold Converged? Maximum Force 0.026267 0.000450 NO RMS Force 0.006532 0.000300 NO Maximum Displacement 0.224142 0.001800 NO RMS Displacement 0.054377 0.001200 NO Predicted change in Energy=-1.875071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387734 1.220682 0.533339 2 6 0 -0.074663 1.150077 0.065988 3 6 0 -1.084251 3.596049 0.263706 4 6 0 -1.873046 2.529376 0.707099 5 1 0 -1.973633 0.342254 0.810276 6 1 0 -2.831351 2.694089 1.207505 7 6 0 0.333538 2.077520 -1.051509 8 1 0 1.406347 2.325854 -0.885609 9 1 0 0.236380 1.567366 -2.033020 10 6 0 -0.512798 3.351131 -1.092873 11 1 0 0.085070 4.195573 -1.487507 12 1 0 -1.389352 3.192972 -1.761260 13 1 0 -1.529617 4.584628 0.429403 14 1 0 0.441269 0.185341 0.000429 15 6 0 0.712028 3.618883 1.568064 16 1 0 0.361681 4.447410 2.182806 17 6 0 0.770413 2.288773 2.019320 18 1 0 0.191364 2.024040 2.902891 19 6 0 2.055213 3.861600 0.924034 20 6 0 2.166712 1.803487 1.870181 21 8 0 2.959200 2.851685 1.334945 22 8 0 2.702836 0.722727 2.077527 23 8 0 2.454715 4.714006 0.142060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.409808 2.653514 0.000000 4 C 1.406557 2.355349 1.398780 0.000000 5 H 1.091608 2.193771 3.417151 2.191863 0.000000 6 H 2.170129 3.359518 2.180973 1.093565 2.534680 7 C 2.491724 1.508502 2.458830 2.857602 3.435175 8 H 3.322906 2.116927 3.022813 3.651378 4.270241 9 H 3.056818 2.162571 3.336851 3.589345 3.803866 10 C 2.819378 2.525778 1.492264 2.401137 3.848293 11 H 3.886251 3.422558 2.189404 3.380345 4.936206 12 H 3.025742 3.039845 2.087115 2.601369 3.883398 13 H 3.368540 3.747679 1.096856 2.102170 4.282517 14 H 2.168219 1.095993 3.745592 3.368967 2.551906 15 C 3.351273 2.995016 2.220021 2.934433 4.303872 16 H 4.024049 3.942552 2.549212 3.294021 4.918316 17 C 2.829585 2.413770 2.868960 2.961028 3.574983 18 H 2.958668 2.980370 3.326215 3.055922 3.448863 19 C 4.356716 3.553163 3.219128 4.153686 5.350732 20 C 3.841991 2.950563 4.045096 4.266067 4.516753 21 O 4.711537 3.702709 4.248662 4.883511 5.559260 22 O 4.400595 3.455926 5.088021 5.106932 4.860046 23 O 5.207766 4.370941 3.713342 4.880717 6.258513 6 7 8 9 10 6 H 0.000000 7 C 3.936981 0.000000 8 H 4.740760 1.113603 0.000000 9 H 4.602335 1.110433 1.805735 0.000000 10 C 3.331536 1.529732 2.185696 2.151037 0.000000 11 H 4.245357 2.176689 2.367256 2.688485 1.107368 12 H 3.337935 2.171711 3.055256 2.315049 1.113599 13 H 2.423652 3.456882 3.930801 4.276230 2.207433 14 H 4.296614 2.167608 2.509629 2.467162 3.482496 15 C 3.679780 3.062877 2.859110 4.171663 2.941509 16 H 3.771047 4.009734 3.873951 5.107205 3.563231 17 C 3.714300 3.108935 2.973953 4.150552 3.530011 18 H 3.529888 3.957317 3.989988 4.957197 4.268857 19 C 5.032091 3.170154 2.460559 4.161230 3.305022 20 C 5.119858 3.460043 2.906097 4.360839 4.284234 21 O 5.794097 3.631611 2.760201 4.517346 4.265972 22 O 5.938892 4.152097 3.609858 4.867589 5.224964 23 O 5.758275 3.588183 2.803292 4.421914 3.491220 11 12 13 14 15 11 H 0.000000 12 H 1.803904 0.000000 13 H 2.536360 2.599112 0.000000 14 H 4.292178 3.937076 4.839642 0.000000 15 C 3.172091 3.960000 2.693359 3.784178 0.000000 16 H 3.689327 4.493928 2.582685 4.788980 1.089545 17 C 4.050113 4.446903 3.617862 2.934055 1.405786 18 H 4.899229 5.061558 3.954305 3.444932 2.143917 19 C 3.131858 4.418472 3.690316 4.119798 1.509248 20 C 4.618374 5.269120 4.844939 3.015215 2.345857 21 O 4.246515 5.349100 4.896180 3.902602 2.385942 22 O 5.623417 6.130612 5.961900 3.117340 3.551139 23 O 2.922238 4.551156 3.996774 4.958107 2.503944 16 17 18 19 20 16 H 0.000000 17 C 2.203067 0.000000 18 H 2.533821 1.089072 0.000000 19 C 2.189916 2.307412 3.281224 0.000000 20 C 3.216551 1.485731 2.239896 2.267918 0.000000 21 O 3.164224 2.361362 3.287000 1.416322 1.418885 22 O 4.400608 2.488001 2.946546 3.406241 1.224117 23 O 2.935389 3.498962 4.469996 1.223798 3.397126 21 22 23 21 O 0.000000 22 O 2.269276 0.000000 23 O 2.268417 4.442736 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 2.050758 -1.457181 -0.057718 2 6 0 1.016765 -1.175764 0.836273 3 6 0 1.778752 0.849647 -0.699378 4 6 0 2.381966 -0.393572 -0.916460 5 1 0 2.522074 -2.438381 -0.139675 6 1 0 3.071731 -0.558723 -1.748826 7 6 0 1.026461 0.159771 1.537579 8 1 0 -0.038049 0.452337 1.683640 9 1 0 1.508494 0.070381 2.533930 10 6 0 1.774378 1.231911 0.743088 11 1 0 1.337956 2.230053 0.941862 12 1 0 2.844389 1.243778 1.051373 13 1 0 2.088707 1.629826 -1.405311 14 1 0 0.602668 -1.965055 1.474037 15 6 0 -0.377321 0.576736 -1.152542 16 1 0 -0.319137 1.045723 -2.134262 17 6 0 -0.549931 -0.805369 -0.962215 18 1 0 -0.339122 -1.466124 -1.801883 19 6 0 -1.384528 1.216874 -0.228643 20 6 0 -1.765156 -1.016872 -0.134030 21 8 0 -2.336238 0.246202 0.168863 22 8 0 -2.296806 -2.016981 0.330290 23 8 0 -1.491029 2.350667 0.219522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2413514 0.7881468 0.6201562 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 462.9216575333 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=899243. SCF Done: E(RAM1) = -0.161245914165E-02 A.U. after 16 cycles Convg = 0.4369D-08 -V/T = 1.0000 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 0.017479347 0.015990611 0.001357161 2 6 -0.017072964 -0.008551557 -0.021937744 3 6 -0.023662902 0.004473321 -0.010101656 4 6 0.000199510 -0.007012293 0.006348200 5 1 0.001423810 -0.002416190 0.007334383 6 1 -0.000659130 0.001665913 0.006535651 7 6 -0.000929980 0.008015083 0.022121873 8 1 0.007311698 0.003768248 -0.002958093 9 1 0.000148710 -0.007531397 -0.003633905 10 6 0.019683236 -0.010383742 0.012764568 11 1 0.003990053 0.006320010 0.000172666 12 1 -0.003766414 0.000602022 -0.008365076 13 1 0.010338026 0.009548783 0.005551841 14 1 0.006022807 -0.002946784 0.010650914 15 6 0.014306389 -0.012728952 0.001784237 16 1 -0.016280096 0.004640160 -0.007514230 17 6 0.006541402 0.013587688 0.002919730 18 1 -0.009196001 -0.017037707 -0.005938607 19 6 -0.004692136 0.009093102 -0.010147145 20 6 -0.003849378 -0.010634205 -0.008459756 21 8 -0.011963066 -0.003113765 -0.007830296 22 8 0.001406861 0.013291377 -0.000702324 23 8 0.003220216 -0.008639723 0.010047606 ------------------------------------------------------------------- Cartesian Forces: Max 0.023662902 RMS 0.009720807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018912917 RMS 0.004957376 Search for a saddle point. Step number 6 out of a maximum of 138 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 --- -0.08393 -0.00144 0.00111 0.00290 0.00603 Eigenvalues --- 0.00782 0.00978 0.01242 0.01462 0.01707 Eigenvalues --- 0.01872 0.02104 0.02450 0.02545 0.02803 Eigenvalues --- 0.02891 0.02992 0.03286 0.03378 0.03641 Eigenvalues --- 0.03699 0.03838 0.04006 0.04231 0.04329 Eigenvalues --- 0.04834 0.05787 0.06527 0.06750 0.07131 Eigenvalues --- 0.08225 0.08889 0.09603 0.09926 0.10269 Eigenvalues --- 0.11622 0.13134 0.14936 0.16097 0.19637 Eigenvalues --- 0.20077 0.21594 0.27693 0.27856 0.30903 Eigenvalues --- 0.31279 0.33887 0.35046 0.39112 0.39808 Eigenvalues --- 0.39890 0.40140 0.40196 0.40549 0.40641 Eigenvalues --- 0.41807 0.42659 0.44339 0.47867 0.49305 Eigenvalues --- 0.65934 0.94432 0.95398 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 -0.64314 -0.55452 0.13846 0.12654 0.11936 D73 D4 D65 D29 R1 1 -0.11192 -0.10916 0.09732 0.09656 0.09308 RFO step: Lambda0=6.557358513D-05 Lambda=-4.06568714D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.08103821 RMS(Int)= 0.00225272 Iteration 2 RMS(Cart)= 0.00283323 RMS(Int)= 0.00087262 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00087262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 -0.00716 0.00000 -0.01525 -0.01458 2.62262 R2 2.65801 0.00366 0.00000 -0.00372 -0.00380 2.65421 R3 2.06284 0.00304 0.00000 0.00696 0.00696 2.06980 R4 2.85066 -0.00605 0.00000 -0.02820 -0.02814 2.82252 R5 2.07113 0.00479 0.00000 0.00515 0.00515 2.07628 R6 4.56136 -0.01891 0.00000 0.04086 0.04080 4.60217 R7 2.64331 0.00489 0.00000 0.07373 0.07299 2.71630 R8 2.81997 0.00320 0.00000 -0.00563 -0.00518 2.81479 R9 2.07276 0.00525 0.00000 0.00367 0.00367 2.07643 R10 4.19523 -0.01581 0.00000 -0.19738 -0.19804 3.99719 R11 2.06654 0.00382 0.00000 0.00247 0.00247 2.06901 R12 2.10441 0.00744 0.00000 0.01202 0.01202 2.11642 R13 2.09841 0.00666 0.00000 0.01267 0.01267 2.11109 R14 2.89077 -0.00022 0.00000 -0.00369 -0.00292 2.88786 R15 2.09262 0.00691 0.00000 0.01195 0.01195 2.10457 R16 2.10440 0.00790 0.00000 0.01094 0.01094 2.11533 R17 2.05894 0.00452 0.00000 0.00602 0.00602 2.06496 R18 2.65655 -0.00038 0.00000 0.00366 0.00349 2.66004 R19 2.85207 -0.00434 0.00000 -0.00828 -0.00892 2.84315 R20 2.05805 0.00421 0.00000 -0.00007 -0.00007 2.05798 R21 2.80763 -0.00438 0.00000 -0.01283 -0.01219 2.79544 R22 2.67646 -0.00898 0.00000 -0.01698 -0.01738 2.65908 R23 2.31264 -0.01139 0.00000 -0.00338 -0.00338 2.30926 R24 2.68130 -0.00695 0.00000 -0.00075 -0.00028 2.68102 R25 2.31325 -0.01124 0.00000 -0.00413 -0.00413 2.30912 A1 1.99664 0.00612 0.00000 0.03203 0.03227 2.02891 A2 2.15227 -0.00381 0.00000 -0.01915 -0.01934 2.13294 A3 2.13198 -0.00238 0.00000 -0.01380 -0.01393 2.11805 A4 2.06189 0.00534 0.00000 0.03212 0.02926 2.09114 A5 2.10306 0.00124 0.00000 0.01090 0.00736 2.11043 A6 1.60534 -0.00654 0.00000 -0.04957 -0.04830 1.55705 A7 1.94925 0.00126 0.00000 0.02897 0.02726 1.97651 A8 1.78719 -0.00396 0.00000 -0.04118 -0.04124 1.74595 A9 1.87428 -0.00215 0.00000 -0.02824 -0.02766 1.84662 A10 1.95946 0.00554 0.00000 0.01847 0.01696 1.97642 A11 1.99373 0.00303 0.00000 0.02139 0.02063 2.01436 A12 1.85238 -0.00525 0.00000 -0.02625 -0.02614 1.82624 A13 2.02722 0.00284 0.00000 0.01512 0.01455 2.04177 A14 1.79872 -0.00780 0.00000 -0.01243 -0.01213 1.78659 A15 1.80340 -0.00166 0.00000 -0.03168 -0.03119 1.77221 A16 2.06665 -0.00483 0.00000 -0.01209 -0.01347 2.05318 A17 2.09328 0.00339 0.00000 0.01519 0.01549 2.10877 A18 2.12276 0.00139 0.00000 -0.00430 -0.00393 2.11882 A19 1.86234 0.00106 0.00000 0.01585 0.01556 1.87789 A20 1.92694 -0.00271 0.00000 -0.01844 -0.01789 1.90905 A21 1.96296 0.00186 0.00000 0.01604 0.01550 1.97846 A22 1.89486 -0.00046 0.00000 -0.01406 -0.01407 1.88078 A23 1.92981 -0.00090 0.00000 -0.00602 -0.00609 1.92373 A24 1.88619 0.00102 0.00000 0.00527 0.00545 1.89164 A25 1.90068 0.00130 0.00000 0.02093 0.02060 1.92128 A26 1.98839 -0.00091 0.00000 -0.01642 -0.01588 1.97251 A27 1.84161 0.00052 0.00000 0.00490 0.00450 1.84611 A28 1.92391 0.00103 0.00000 -0.00453 -0.00466 1.91925 A29 1.91078 -0.00166 0.00000 -0.00251 -0.00226 1.90852 A30 1.89587 -0.00040 0.00000 -0.00191 -0.00196 1.89392 A31 1.65003 -0.00628 0.00000 -0.03407 -0.03442 1.61561 A32 1.78490 0.00140 0.00000 0.06128 0.06146 1.84636 A33 2.06126 -0.00265 0.00000 -0.09230 -0.09325 1.96801 A34 2.15524 0.00219 0.00000 0.01753 0.01744 2.17269 A35 1.98739 0.00327 0.00000 0.02395 0.02068 2.00806 A36 1.82573 0.00080 0.00000 0.00828 0.00979 1.83552 A37 1.74370 0.00163 0.00000 -0.00782 -0.00899 1.73471 A38 1.93449 -0.00460 0.00000 -0.05183 -0.05131 1.88317 A39 1.66465 -0.00596 0.00000 -0.05202 -0.05070 1.61395 A40 2.05821 0.00388 0.00000 0.04974 0.04939 2.10760 A41 1.89216 -0.00139 0.00000 -0.00229 -0.00433 1.88782 A42 2.09639 0.00361 0.00000 0.02967 0.02572 2.12211 A43 1.90663 -0.00229 0.00000 -0.00050 -0.00167 1.90496 A44 2.31204 0.00878 0.00000 0.01707 0.01763 2.32966 A45 2.06427 -0.00652 0.00000 -0.01680 -0.01625 2.04802 A46 1.89809 -0.00165 0.00000 -0.00142 -0.00074 1.89735 A47 2.32263 0.00831 0.00000 0.02595 0.02562 2.34825 A48 2.06180 -0.00668 0.00000 -0.02468 -0.02502 2.03678 A49 1.85430 0.00497 0.00000 0.01233 0.01189 1.86619 D1 -0.76024 0.00905 0.00000 0.08747 0.08830 -0.67194 D2 3.02277 -0.00468 0.00000 -0.04471 -0.04452 2.97825 D3 1.07577 0.00178 0.00000 0.01806 0.01729 1.09306 D4 2.45281 0.01024 0.00000 0.10203 0.10293 2.55575 D5 -0.04736 -0.00349 0.00000 -0.03015 -0.02989 -0.07725 D6 -1.99436 0.00297 0.00000 0.03262 0.03192 -1.96244 D7 0.12555 -0.00084 0.00000 -0.04950 -0.04918 0.07638 D8 -2.98262 0.00077 0.00000 -0.00939 -0.00899 -2.99161 D9 -3.08657 -0.00208 0.00000 -0.06415 -0.06395 3.13267 D10 0.08844 -0.00048 0.00000 -0.02404 -0.02376 0.06468 D11 2.56860 -0.00796 0.00000 -0.03233 -0.03314 2.53546 D12 -1.65863 -0.00935 0.00000 -0.04981 -0.05063 -1.70926 D13 0.44968 -0.00868 0.00000 -0.04514 -0.04590 0.40378 D14 -1.16114 0.00445 0.00000 0.08232 0.08301 -1.07813 D15 0.89481 0.00306 0.00000 0.06483 0.06552 0.96033 D16 3.00313 0.00373 0.00000 0.06950 0.07024 3.07337 D17 0.83947 0.00037 0.00000 0.03977 0.03978 0.87925 D18 2.89542 -0.00102 0.00000 0.02229 0.02228 2.91770 D19 -1.27945 -0.00035 0.00000 0.02696 0.02701 -1.25244 D20 -1.58564 -0.00109 0.00000 0.05876 0.05788 -1.52776 D21 0.59799 0.00221 0.00000 0.08757 0.08620 0.68419 D22 2.78144 0.00138 0.00000 0.07380 0.07386 2.85529 D23 0.49809 0.00202 0.00000 0.07186 0.07146 0.56955 D24 2.68171 0.00531 0.00000 0.10067 0.09978 2.78149 D25 -1.41802 0.00449 0.00000 0.08690 0.08744 -1.33058 D26 2.55283 0.00069 0.00000 0.07350 0.07301 2.62584 D27 -1.54673 0.00398 0.00000 0.10231 0.10133 -1.44540 D28 0.63672 0.00316 0.00000 0.08854 0.08899 0.72571 D29 0.78212 -0.00913 0.00000 -0.03230 -0.03283 0.74929 D30 -2.39348 -0.01073 0.00000 -0.07273 -0.07288 -2.46636 D31 3.13759 0.00405 0.00000 0.03173 0.03174 -3.11385 D32 -0.03801 0.00245 0.00000 -0.00870 -0.00831 -0.04632 D33 -1.17053 0.00036 0.00000 -0.01179 -0.01175 -1.18228 D34 1.93706 -0.00123 0.00000 -0.05222 -0.05180 1.88526 D35 -1.02533 0.00896 0.00000 0.06915 0.06901 -0.95632 D36 3.10252 0.00728 0.00000 0.07072 0.07083 -3.10984 D37 1.02444 0.00795 0.00000 0.07909 0.07917 1.10361 D38 2.91841 -0.00462 0.00000 0.00076 0.00042 2.91883 D39 0.76308 -0.00630 0.00000 0.00233 0.00224 0.76532 D40 -1.31500 -0.00563 0.00000 0.01070 0.01058 -1.30442 D41 0.96051 0.00097 0.00000 0.03977 0.03906 0.99958 D42 -1.19482 -0.00071 0.00000 0.04134 0.04088 -1.15394 D43 3.01028 -0.00005 0.00000 0.04971 0.04923 3.05951 D44 -1.77876 0.00107 0.00000 0.03234 0.03301 -1.74575 D45 0.41528 0.00170 0.00000 0.05533 0.05536 0.47064 D46 2.40707 0.00238 0.00000 0.06327 0.06063 2.46770 D47 2.44200 0.00058 0.00000 0.02821 0.02995 2.47195 D48 -1.64715 0.00121 0.00000 0.05120 0.05230 -1.59484 D49 0.34464 0.00188 0.00000 0.05914 0.05758 0.40222 D50 0.32445 0.00138 0.00000 0.02982 0.03117 0.35562 D51 2.51849 0.00201 0.00000 0.05280 0.05352 2.57201 D52 -1.77290 0.00269 0.00000 0.06075 0.05879 -1.71411 D53 0.41523 -0.00092 0.00000 -0.02107 -0.02195 0.39329 D54 2.60852 -0.00047 0.00000 -0.03035 -0.03094 2.57758 D55 -1.59015 -0.00136 0.00000 -0.03704 -0.03757 -1.62772 D56 -1.66472 -0.00289 0.00000 -0.04766 -0.04796 -1.71268 D57 0.52857 -0.00243 0.00000 -0.05693 -0.05695 0.47162 D58 2.61308 -0.00333 0.00000 -0.06362 -0.06358 2.54950 D59 2.54679 -0.00243 0.00000 -0.03030 -0.03068 2.51610 D60 -1.54311 -0.00197 0.00000 -0.03958 -0.03968 -1.58279 D61 0.54140 -0.00287 0.00000 -0.04627 -0.04631 0.49510 D62 0.58945 0.00307 0.00000 -0.04248 -0.04428 0.54517 D63 -1.50643 0.00564 0.00000 0.00211 0.00179 -1.50464 D64 2.31932 -0.00308 0.00000 -0.10199 -0.10289 2.21643 D65 2.40360 -0.00296 0.00000 -0.03354 -0.03422 2.36939 D66 0.30773 -0.00039 0.00000 0.01105 0.01185 0.31957 D67 -2.14971 -0.00912 0.00000 -0.09305 -0.09283 -2.24255 D68 -1.56948 0.00505 0.00000 0.02933 0.02812 -1.54136 D69 2.61783 0.00762 0.00000 0.07392 0.07418 2.69201 D70 0.16040 -0.00110 0.00000 -0.03018 -0.03050 0.12989 D71 -2.25180 0.00084 0.00000 0.01463 0.01523 -2.23657 D72 0.86477 -0.00075 0.00000 0.00247 0.00261 0.86737 D73 2.11962 0.00846 0.00000 0.10280 0.10380 2.22343 D74 -1.04700 0.00687 0.00000 0.09064 0.09118 -0.95582 D75 -0.28247 0.00179 0.00000 0.04960 0.04952 -0.23295 D76 2.83410 0.00019 0.00000 0.03744 0.03689 2.87099 D77 1.79397 -0.00036 0.00000 -0.02523 -0.02511 1.76886 D78 -1.30632 0.00056 0.00000 -0.01992 -0.01995 -1.32627 D79 0.00805 0.00029 0.00000 0.00230 0.00285 0.01091 D80 -3.09224 0.00121 0.00000 0.00762 0.00801 -3.08423 D81 -2.43180 -0.00872 0.00000 -0.11333 -0.11364 -2.54543 D82 0.75110 -0.00780 0.00000 -0.10802 -0.10848 0.64262 D83 0.28831 -0.00094 0.00000 -0.04778 -0.04772 0.24059 D84 -2.83232 0.00015 0.00000 -0.03811 -0.03793 -2.87024 D85 -0.18532 0.00013 0.00000 0.02781 0.02745 -0.15787 D86 2.92207 -0.00025 0.00000 0.02469 0.02459 2.94666 Item Value Threshold Converged? Maximum Force 0.018913 0.000450 NO RMS Force 0.004957 0.000300 NO Maximum Displacement 0.343778 0.001800 NO RMS Displacement 0.081681 0.001200 NO Predicted change in Energy=-2.227961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387165 1.233027 0.565668 2 6 0 -0.100055 1.110256 0.061335 3 6 0 -1.034827 3.620685 0.270828 4 6 0 -1.868792 2.542504 0.727075 5 1 0 -1.968619 0.366768 0.899085 6 1 0 -2.813811 2.732668 1.246226 7 6 0 0.369101 2.038377 -1.010747 8 1 0 1.458153 2.233489 -0.836927 9 1 0 0.266812 1.538624 -2.004619 10 6 0 -0.403595 3.356173 -1.052145 11 1 0 0.266990 4.179829 -1.387137 12 1 0 -1.249033 3.267685 -1.780451 13 1 0 -1.434773 4.630111 0.439534 14 1 0 0.409940 0.137189 0.046256 15 6 0 0.627885 3.600346 1.578169 16 1 0 0.229618 4.423271 2.176699 17 6 0 0.745217 2.271680 2.027956 18 1 0 0.179401 1.923857 2.891015 19 6 0 1.925035 3.893785 0.874672 20 6 0 2.131630 1.820731 1.777406 21 8 0 2.857427 2.887268 1.187040 22 8 0 2.730366 0.766204 1.927778 23 8 0 2.283421 4.770997 0.103078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387831 0.000000 3 C 2.431457 2.686995 0.000000 4 C 1.404545 2.371281 1.437404 0.000000 5 H 1.095290 2.178562 3.443058 2.184807 0.000000 6 H 2.178854 3.376487 2.214669 1.094871 2.536206 7 C 2.493620 1.493612 2.473287 2.877904 3.450604 8 H 3.326263 2.120504 3.060455 3.689194 4.270966 9 H 3.071710 2.141555 3.347672 3.609810 3.847324 10 C 2.844728 2.525098 1.489524 2.444276 3.897839 11 H 3.902988 3.413953 2.180876 3.422321 4.976363 12 H 3.108567 3.060528 2.092425 2.682848 4.014105 13 H 3.399758 3.783370 1.098799 2.151546 4.321142 14 H 2.168002 1.098718 3.777900 3.382554 2.537237 15 C 3.269524 3.005201 2.115222 2.841968 4.202263 16 H 3.922635 3.944556 2.423904 3.168914 4.787459 17 C 2.786420 2.435362 2.841808 2.932350 3.502562 18 H 2.887666 2.957555 3.349471 3.043099 3.317574 19 C 4.259787 3.537024 3.033149 4.029995 5.253664 20 C 3.767708 2.903462 3.941582 4.198515 4.438187 21 O 4.597736 3.629281 4.065340 4.761047 5.452207 22 O 4.362033 3.407824 5.007018 5.074365 4.826824 23 O 5.119026 4.368493 3.515982 4.753570 6.173387 6 7 8 9 10 6 H 0.000000 7 C 3.963193 0.000000 8 H 4.778952 1.119962 0.000000 9 H 4.635081 1.117138 1.807107 0.000000 10 C 3.388276 1.528188 2.184683 2.158735 0.000000 11 H 4.303511 2.176675 2.347305 2.712425 1.113693 12 H 3.448993 2.173017 3.047730 2.310344 1.119387 13 H 2.480481 3.474819 3.967640 4.292618 2.216158 14 H 4.309178 2.175646 2.504642 2.488090 3.497167 15 C 3.564873 3.034667 2.896607 4.149391 2.835864 16 H 3.603662 3.983339 3.922548 5.079960 3.459060 17 C 3.672913 3.070766 2.952505 4.126488 3.461635 18 H 3.509818 3.908049 3.953306 4.911545 4.235555 19 C 4.893149 3.068921 2.429842 4.072690 3.069881 20 C 5.056795 3.305703 2.731058 4.226209 4.097720 21 O 5.673654 3.426755 2.545945 4.326293 3.983476 22 O 5.921942 3.978558 3.378616 4.704198 5.040793 23 O 5.607437 3.517448 2.829068 4.354002 3.249049 11 12 13 14 15 11 H 0.000000 12 H 1.812465 0.000000 13 H 2.536825 2.611329 0.000000 14 H 4.291618 3.986107 4.872779 0.000000 15 C 3.042875 3.861841 2.571277 3.793114 0.000000 16 H 3.572336 4.379593 2.414689 4.789760 1.092730 17 C 3.941141 4.412825 3.582965 2.931825 1.407633 18 H 4.837320 5.066448 3.992384 3.367192 2.176079 19 C 2.818992 4.185259 3.466963 4.134464 1.504531 20 C 4.365382 5.116729 4.733049 2.965706 2.338371 21 O 3.873947 5.080722 4.692467 3.854156 2.373251 22 O 5.358145 5.986985 5.873077 3.052895 3.546127 23 O 2.576085 4.276198 3.736044 4.998534 2.507413 16 17 18 19 20 16 H 0.000000 17 C 2.217502 0.000000 18 H 2.599970 1.089036 0.000000 19 C 2.202287 2.313711 3.315643 0.000000 20 C 3.248123 1.479281 2.249880 2.270498 0.000000 21 O 3.200642 2.355317 3.317155 1.407126 1.418737 22 O 4.437324 2.493453 2.962332 3.396962 1.221934 23 O 2.939205 3.509675 4.506185 1.222007 3.395657 21 22 23 21 O 0.000000 22 O 2.250277 0.000000 23 O 2.247864 4.423535 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 2.039809 -1.428605 -0.087957 2 6 0 1.013614 -1.236877 0.826504 3 6 0 1.699999 0.918681 -0.623456 4 6 0 2.374226 -0.323091 -0.887177 5 1 0 2.509948 -2.405881 -0.241460 6 1 0 3.071547 -0.426874 -1.724861 7 6 0 0.901171 0.062198 1.554951 8 1 0 -0.188676 0.277090 1.697675 9 1 0 1.363938 -0.038856 2.566699 10 6 0 1.578092 1.224317 0.829268 11 1 0 1.026956 2.170959 1.030337 12 1 0 2.626322 1.336498 1.205641 13 1 0 1.969358 1.751782 -1.287345 14 1 0 0.586315 -2.083528 1.381282 15 6 0 -0.309248 0.565049 -1.182060 16 1 0 -0.181333 1.066072 -2.144698 17 6 0 -0.512633 -0.818892 -1.024670 18 1 0 -0.264451 -1.512991 -1.826313 19 6 0 -1.295446 1.216256 -0.250955 20 6 0 -1.704293 -1.015681 -0.170566 21 8 0 -2.230241 0.255382 0.176695 22 8 0 -2.268147 -1.991053 0.302551 23 8 0 -1.405571 2.346371 0.200723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331858 0.8343753 0.6507707 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 466.7420857391 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=899243. SCF Done: E(RAM1) = -0.203981795348E-01 A.U. after 16 cycles Convg = 0.5830D-08 -V/T = 0.9996 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 0.002820975 0.017784109 0.003891029 2 6 -0.005692479 -0.004477970 -0.009078099 3 6 -0.030111795 -0.021449024 0.007264966 4 6 0.020834186 0.014037505 -0.007393667 5 1 0.001202597 -0.001067867 0.005210071 6 1 0.001005926 0.001590794 0.003104220 7 6 0.001466700 0.007163897 0.011023825 8 1 0.004090825 0.001749017 -0.002675923 9 1 0.000140132 -0.004270187 -0.002010641 10 6 0.009564870 -0.009158507 0.007983616 11 1 0.002346994 0.003670791 0.000889482 12 1 -0.000681414 0.001059631 -0.005791678 13 1 0.006523050 0.004510691 0.002842079 14 1 0.003752465 -0.001514029 0.007861911 15 6 0.001570926 -0.002680992 -0.002580723 16 1 -0.010151982 0.001632207 -0.003088859 17 6 0.004925292 0.003961860 -0.001289307 18 1 -0.005534044 -0.012163145 -0.005932295 19 6 -0.003810254 0.005906703 -0.005845676 20 6 -0.003468311 -0.005555344 -0.005234089 21 8 -0.004885112 -0.004178550 -0.005464536 22 8 0.001358544 0.005687730 0.000927467 23 8 0.002731909 -0.002239318 0.005386829 ------------------------------------------------------------------- Cartesian Forces: Max 0.030111795 RMS 0.007593352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026556987 RMS 0.003884102 Search for a saddle point. Step number 7 out of a maximum of 138 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 --- -0.08378 -0.00314 0.00185 0.00363 0.00620 Eigenvalues --- 0.00775 0.00982 0.01239 0.01459 0.01719 Eigenvalues --- 0.01846 0.02101 0.02481 0.02687 0.02781 Eigenvalues --- 0.02880 0.03045 0.03323 0.03459 0.03617 Eigenvalues --- 0.03699 0.03839 0.03983 0.04192 0.04416 Eigenvalues --- 0.04774 0.05803 0.06459 0.06729 0.07126 Eigenvalues --- 0.08181 0.08762 0.09608 0.09936 0.10240 Eigenvalues --- 0.11563 0.13197 0.15007 0.16067 0.19575 Eigenvalues --- 0.20159 0.22205 0.27691 0.29051 0.30938 Eigenvalues --- 0.31372 0.33898 0.35042 0.39098 0.39805 Eigenvalues --- 0.39889 0.40139 0.40202 0.40552 0.40638 Eigenvalues --- 0.41907 0.42645 0.44337 0.47826 0.49262 Eigenvalues --- 0.66027 0.94431 0.95423 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D30 1 -0.66941 -0.54093 0.12916 0.12798 0.11260 D73 R7 D4 D29 R1 1 -0.10133 0.09795 -0.09717 0.09634 0.09363 RFO step: Lambda0=7.378454161D-04 Lambda=-2.85455167D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.09157449 RMS(Int)= 0.00347327 Iteration 2 RMS(Cart)= 0.00415344 RMS(Int)= 0.00115730 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00115729 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62262 -0.00086 0.00000 -0.00790 -0.00618 2.61644 R2 2.65421 -0.00301 0.00000 0.01062 0.01210 2.66630 R3 2.06980 0.00179 0.00000 0.00541 0.00541 2.07521 R4 2.82252 -0.00245 0.00000 0.00835 0.00763 2.83015 R5 2.07628 0.00297 0.00000 0.00333 0.00333 2.07961 R6 4.60217 -0.01902 0.00000 -0.14542 -0.14541 4.45676 R7 2.71630 -0.02656 0.00000 -0.13188 -0.13215 2.58415 R8 2.81479 0.00327 0.00000 0.00875 0.00927 2.82406 R9 2.07643 0.00221 0.00000 0.00810 0.00810 2.08452 R10 3.99719 -0.01247 0.00000 0.04081 0.03980 4.03699 R11 2.06901 0.00088 0.00000 0.00704 0.00704 2.07604 R12 2.11642 0.00387 0.00000 0.00717 0.00717 2.12359 R13 2.11109 0.00369 0.00000 0.00903 0.00903 2.12012 R14 2.88786 -0.00217 0.00000 -0.00837 -0.00887 2.87899 R15 2.10457 0.00386 0.00000 0.00992 0.00992 2.11450 R16 2.11533 0.00420 0.00000 0.00884 0.00884 2.12417 R17 2.06496 0.00324 0.00000 0.00474 0.00474 2.06970 R18 2.66004 0.00094 0.00000 -0.01394 -0.01502 2.64502 R19 2.84315 -0.00106 0.00000 -0.00116 -0.00168 2.84147 R20 2.05798 0.00206 0.00000 0.00032 0.00032 2.05830 R21 2.79544 -0.00231 0.00000 0.00025 0.00052 2.79596 R22 2.65908 -0.00120 0.00000 0.01601 0.01609 2.67517 R23 2.30926 -0.00421 0.00000 -0.00015 -0.00015 2.30911 R24 2.68102 -0.00203 0.00000 -0.00759 -0.00697 2.67405 R25 2.30912 -0.00413 0.00000 0.00161 0.00161 2.31073 A1 2.02891 0.00141 0.00000 0.02222 0.02201 2.05092 A2 2.13294 -0.00098 0.00000 -0.00865 -0.00874 2.12420 A3 2.11805 -0.00049 0.00000 -0.01581 -0.01587 2.10218 A4 2.09114 0.00033 0.00000 0.01163 0.00931 2.10045 A5 2.11043 0.00314 0.00000 0.00970 0.00747 2.11790 A6 1.55705 -0.00642 0.00000 -0.03727 -0.03684 1.52021 A7 1.97651 0.00045 0.00000 0.02598 0.02494 2.00145 A8 1.74595 0.00086 0.00000 -0.01257 -0.01269 1.73326 A9 1.84662 -0.00239 0.00000 -0.04861 -0.04797 1.79865 A10 1.97642 0.00416 0.00000 0.05853 0.05620 2.03261 A11 2.01436 0.00048 0.00000 0.02965 0.02878 2.04314 A12 1.82624 -0.00244 0.00000 -0.06451 -0.06508 1.76117 A13 2.04177 0.00085 0.00000 -0.01060 -0.01357 2.02820 A14 1.78659 -0.00419 0.00000 -0.03512 -0.03354 1.75305 A15 1.77221 -0.00107 0.00000 -0.00986 -0.00899 1.76323 A16 2.05318 0.00317 0.00000 0.01436 0.01200 2.06518 A17 2.10877 -0.00008 0.00000 -0.01792 -0.01718 2.09159 A18 2.11882 -0.00312 0.00000 0.00077 0.00154 2.12037 A19 1.87789 0.00110 0.00000 0.01035 0.01138 1.88928 A20 1.90905 0.00044 0.00000 -0.00715 -0.00705 1.90200 A21 1.97846 -0.00260 0.00000 -0.00322 -0.00513 1.97333 A22 1.88078 -0.00112 0.00000 -0.01621 -0.01648 1.86430 A23 1.92373 0.00126 0.00000 0.00891 0.00890 1.93262 A24 1.89164 0.00095 0.00000 0.00629 0.00736 1.89900 A25 1.92128 0.00164 0.00000 0.02866 0.02775 1.94902 A26 1.97251 -0.00048 0.00000 -0.01770 -0.01799 1.95452 A27 1.84611 0.00004 0.00000 -0.00109 -0.00047 1.84564 A28 1.91925 -0.00005 0.00000 0.00137 0.00192 1.92117 A29 1.90852 -0.00087 0.00000 -0.00503 -0.00501 1.90351 A30 1.89392 -0.00034 0.00000 -0.00677 -0.00701 1.88691 A31 1.61561 -0.00314 0.00000 -0.01508 -0.01307 1.60254 A32 1.84636 -0.00061 0.00000 0.00531 0.00266 1.84902 A33 1.96801 -0.00004 0.00000 -0.04891 -0.04871 1.91930 A34 2.17269 0.00093 0.00000 0.01961 0.01893 2.19162 A35 2.00806 0.00171 0.00000 0.01753 0.01621 2.02427 A36 1.83552 0.00037 0.00000 0.00533 0.00585 1.84136 A37 1.73471 0.00071 0.00000 0.05702 0.05536 1.79008 A38 1.88317 -0.00324 0.00000 -0.12323 -0.12398 1.75919 A39 1.61395 -0.00326 0.00000 -0.02366 -0.02229 1.59166 A40 2.10760 0.00151 0.00000 0.05268 0.05398 2.16158 A41 1.88782 0.00051 0.00000 0.00897 0.00823 1.89605 A42 2.12211 0.00152 0.00000 -0.00173 -0.00794 2.11417 A43 1.90496 -0.00201 0.00000 -0.00001 -0.00142 1.90354 A44 2.32966 0.00463 0.00000 0.00984 0.01055 2.34021 A45 2.04802 -0.00265 0.00000 -0.00985 -0.00916 2.03885 A46 1.89735 -0.00144 0.00000 -0.00170 -0.00200 1.89535 A47 2.34825 0.00440 0.00000 0.00503 0.00514 2.35338 A48 2.03678 -0.00297 0.00000 -0.00275 -0.00266 2.03412 A49 1.86619 0.00295 0.00000 0.00595 0.00520 1.87139 D1 -0.67194 0.00552 0.00000 0.08681 0.08699 -0.58495 D2 2.97825 -0.00345 0.00000 -0.02714 -0.02674 2.95151 D3 1.09306 0.00282 0.00000 0.05175 0.05148 1.14454 D4 2.55575 0.00633 0.00000 0.11675 0.11687 2.67262 D5 -0.07725 -0.00264 0.00000 0.00280 0.00315 -0.07410 D6 -1.96244 0.00362 0.00000 0.08170 0.08137 -1.88108 D7 0.07638 -0.00039 0.00000 -0.02665 -0.02687 0.04951 D8 -2.99161 0.00036 0.00000 0.01569 0.01573 -2.97588 D9 3.13267 -0.00121 0.00000 -0.05596 -0.05601 3.07666 D10 0.06468 -0.00047 0.00000 -0.01362 -0.01342 0.05127 D11 2.53546 -0.00653 0.00000 -0.03092 -0.03098 2.50448 D12 -1.70926 -0.00701 0.00000 -0.04823 -0.04804 -1.75730 D13 0.40378 -0.00723 0.00000 -0.04746 -0.04707 0.35671 D14 -1.07813 0.00255 0.00000 0.07069 0.07108 -1.00705 D15 0.96033 0.00207 0.00000 0.05338 0.05403 1.01436 D16 3.07337 0.00185 0.00000 0.05415 0.05500 3.12837 D17 0.87925 0.00043 0.00000 0.01764 0.01785 0.89709 D18 2.91770 -0.00005 0.00000 0.00033 0.00079 2.91850 D19 -1.25244 -0.00027 0.00000 0.00110 0.00176 -1.25068 D20 -1.52776 0.00327 0.00000 0.09164 0.09331 -1.43445 D21 0.68419 0.00392 0.00000 0.12668 0.12530 0.80949 D22 2.85529 0.00330 0.00000 0.08115 0.08410 2.93939 D23 0.56955 0.00242 0.00000 0.09506 0.09541 0.66496 D24 2.78149 0.00306 0.00000 0.13011 0.12740 2.90889 D25 -1.33058 0.00245 0.00000 0.08458 0.08620 -1.24438 D26 2.62584 0.00244 0.00000 0.10137 0.10178 2.72762 D27 -1.44540 0.00308 0.00000 0.13641 0.13377 -1.31163 D28 0.72571 0.00247 0.00000 0.09088 0.09257 0.81828 D29 0.74929 -0.00512 0.00000 -0.06508 -0.06621 0.68308 D30 -2.46636 -0.00573 0.00000 -0.10852 -0.11037 -2.57672 D31 -3.11385 0.00187 0.00000 0.02364 0.02572 -3.08814 D32 -0.04632 0.00126 0.00000 -0.01979 -0.01844 -0.06475 D33 -1.18228 -0.00068 0.00000 -0.01370 -0.01232 -1.19460 D34 1.88526 -0.00129 0.00000 -0.05713 -0.05648 1.82878 D35 -0.95632 0.00392 0.00000 0.09925 0.10048 -0.85584 D36 -3.10984 0.00309 0.00000 0.08869 0.09031 -3.01953 D37 1.10361 0.00375 0.00000 0.10743 0.10881 1.21242 D38 2.91883 -0.00306 0.00000 -0.00921 -0.00889 2.90994 D39 0.76532 -0.00388 0.00000 -0.01977 -0.01906 0.74626 D40 -1.30442 -0.00322 0.00000 -0.00103 -0.00056 -1.30498 D41 0.99958 0.00047 0.00000 0.02885 0.02705 1.02662 D42 -1.15394 -0.00035 0.00000 0.01828 0.01688 -1.13706 D43 3.05951 0.00031 0.00000 0.03703 0.03537 3.09488 D44 -1.74575 0.00260 0.00000 0.11106 0.11078 -1.63497 D45 0.47064 0.00221 0.00000 0.12769 0.12673 0.59737 D46 2.46770 0.00227 0.00000 0.11268 0.11147 2.57917 D47 2.47195 0.00069 0.00000 0.08613 0.08540 2.55736 D48 -1.59484 0.00030 0.00000 0.10277 0.10136 -1.49348 D49 0.40222 0.00036 0.00000 0.08775 0.08609 0.48831 D50 0.35562 0.00172 0.00000 0.11448 0.11493 0.47055 D51 2.57201 0.00133 0.00000 0.13112 0.13088 2.70289 D52 -1.71411 0.00139 0.00000 0.11610 0.11562 -1.59849 D53 0.39329 -0.00174 0.00000 -0.06622 -0.06543 0.32786 D54 2.57758 -0.00123 0.00000 -0.06772 -0.06738 2.51019 D55 -1.62772 -0.00221 0.00000 -0.07825 -0.07783 -1.70555 D56 -1.71268 -0.00228 0.00000 -0.08375 -0.08303 -1.79570 D57 0.47162 -0.00178 0.00000 -0.08525 -0.08498 0.38663 D58 2.54950 -0.00276 0.00000 -0.09577 -0.09543 2.45407 D59 2.51610 -0.00221 0.00000 -0.07295 -0.07254 2.44357 D60 -1.58279 -0.00170 0.00000 -0.07445 -0.07449 -1.65728 D61 0.49510 -0.00268 0.00000 -0.08498 -0.08494 0.41016 D62 0.54517 0.00208 0.00000 -0.08333 -0.08544 0.45974 D63 -1.50464 0.00490 0.00000 0.00329 0.00323 -1.50140 D64 2.21643 -0.00107 0.00000 -0.08713 -0.08803 2.12840 D65 2.36939 -0.00205 0.00000 -0.08958 -0.09149 2.27789 D66 0.31957 0.00077 0.00000 -0.00295 -0.00282 0.31675 D67 -2.24255 -0.00520 0.00000 -0.09337 -0.09408 -2.33663 D68 -1.54136 0.00224 0.00000 -0.03256 -0.03399 -1.57534 D69 2.69201 0.00506 0.00000 0.05406 0.05469 2.74670 D70 0.12989 -0.00091 0.00000 -0.03636 -0.03658 0.09332 D71 -2.23657 0.00225 0.00000 0.08084 0.08274 -2.15382 D72 0.86737 0.00116 0.00000 0.07984 0.08132 0.94870 D73 2.22343 0.00521 0.00000 0.11866 0.11883 2.34225 D74 -0.95582 0.00412 0.00000 0.11766 0.11741 -0.83841 D75 -0.23295 0.00172 0.00000 0.06621 0.06584 -0.16711 D76 2.87099 0.00063 0.00000 0.06520 0.06442 2.93541 D77 1.76886 -0.00010 0.00000 0.05115 0.04994 1.81880 D78 -1.32627 0.00033 0.00000 0.03450 0.03334 -1.29292 D79 0.01091 0.00022 0.00000 -0.00202 -0.00182 0.00909 D80 -3.08423 0.00064 0.00000 -0.01868 -0.01841 -3.10263 D81 -2.54543 -0.00581 0.00000 -0.11507 -0.11459 -2.66003 D82 0.64262 -0.00538 0.00000 -0.13172 -0.13119 0.51143 D83 0.24059 -0.00120 0.00000 -0.06734 -0.06707 0.17353 D84 -2.87024 -0.00048 0.00000 -0.06696 -0.06638 -2.93662 D85 -0.15787 0.00048 0.00000 0.04352 0.04320 -0.11467 D86 2.94666 0.00035 0.00000 0.05704 0.05659 3.00325 Item Value Threshold Converged? Maximum Force 0.026557 0.000450 NO RMS Force 0.003884 0.000300 NO Maximum Displacement 0.394352 0.001800 NO RMS Displacement 0.091682 0.001200 NO Predicted change in Energy=-2.114878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375884 1.287047 0.632521 2 6 0 -0.115055 1.089324 0.095659 3 6 0 -1.057548 3.616228 0.225910 4 6 0 -1.844549 2.614764 0.723589 5 1 0 -1.950666 0.462474 1.074841 6 1 0 -2.765510 2.832292 1.281643 7 6 0 0.395287 1.988047 -0.988226 8 1 0 1.496505 2.143496 -0.827031 9 1 0 0.281993 1.468748 -1.976253 10 6 0 -0.334716 3.323874 -1.048985 11 1 0 0.380241 4.140212 -1.321865 12 1 0 -1.127371 3.273233 -1.844381 13 1 0 -1.419907 4.650141 0.354403 14 1 0 0.385440 0.111036 0.154943 15 6 0 0.568787 3.578247 1.610575 16 1 0 0.105195 4.353481 2.229965 17 6 0 0.733452 2.236492 1.973466 18 1 0 0.178471 1.752560 2.776073 19 6 0 1.844357 3.965964 0.915212 20 6 0 2.114524 1.822825 1.640886 21 8 0 2.795087 2.930420 1.081937 22 8 0 2.743912 0.777377 1.719096 23 8 0 2.188279 4.927240 0.243818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384560 0.000000 3 C 2.385739 2.700093 0.000000 4 C 1.410947 2.390066 1.367474 0.000000 5 H 1.098154 2.172834 3.385928 2.183344 0.000000 6 H 2.177201 3.386652 2.155519 1.098595 2.514514 7 C 2.501053 1.497650 2.497165 2.887898 3.476653 8 H 3.333829 2.135359 3.130625 3.713376 4.280881 9 H 3.096332 2.143462 3.354931 3.622800 3.912356 10 C 2.839041 2.520253 1.494427 2.434019 3.912741 11 H 3.878679 3.400383 2.176558 3.385346 4.970220 12 H 3.184609 3.091601 2.099673 2.746342 4.135220 13 H 3.374861 3.801185 1.103083 2.111725 4.282207 14 H 2.171024 1.100481 3.791256 3.400715 2.535175 15 C 3.160369 2.992883 2.136283 2.745767 4.042610 16 H 3.761441 3.906212 2.431409 3.015594 4.549815 17 C 2.673739 2.358414 2.857500 2.889874 3.340532 18 H 2.688408 2.776807 3.391803 3.008105 3.015251 19 C 4.198388 3.575755 3.003083 3.933255 5.167410 20 C 3.672439 2.810120 3.909027 4.140394 4.323972 21 O 4.505514 3.582081 4.005735 4.664148 5.349111 22 O 4.291052 3.302507 4.973909 5.041924 4.749031 23 O 5.109340 4.478493 3.500638 4.673482 6.144559 6 7 8 9 10 6 H 0.000000 7 C 3.981921 0.000000 8 H 4.804760 1.123757 0.000000 9 H 4.664806 1.121919 1.803063 0.000000 10 C 3.403269 1.523493 2.189960 2.163712 0.000000 11 H 4.287734 2.177925 2.340465 2.752198 1.118944 12 H 3.556677 2.168685 3.032496 2.293439 1.124065 13 H 2.444381 3.490606 4.022998 4.295309 2.214976 14 H 4.313140 2.197749 2.515876 2.529048 3.505767 15 C 3.432518 3.051657 2.976759 4.171040 2.820333 16 H 3.384417 4.004521 4.020572 5.103451 3.464841 17 C 3.616122 2.991271 2.904080 4.048892 3.385054 18 H 3.473639 3.777884 3.856475 4.761918 4.166948 19 C 4.761340 3.104036 2.545152 4.127667 3.003116 20 C 4.996280 3.145680 2.564253 4.070287 3.935394 21 O 5.565048 3.306461 2.439206 4.219556 3.806745 22 O 5.896420 3.783035 3.147232 4.493845 4.860542 23 O 5.477765 3.656721 3.061780 4.530321 3.256935 11 12 13 14 15 11 H 0.000000 12 H 1.815921 0.000000 13 H 2.512058 2.610767 0.000000 14 H 4.291299 4.035516 4.889023 0.000000 15 C 2.991748 3.860920 2.584923 3.764842 0.000000 16 H 3.568841 4.391634 2.435503 4.731025 1.095239 17 C 3.822056 4.371893 3.617185 2.818812 1.399683 18 H 4.747071 5.036493 4.100643 3.099639 2.200878 19 C 2.679274 4.114170 3.382015 4.191291 1.503640 20 C 4.141969 4.976008 4.705418 2.850961 2.339173 21 O 3.615708 4.905766 4.610089 3.822911 2.378140 22 O 5.113026 5.823616 5.847912 2.907400 3.547932 23 O 2.517891 4.253216 3.620500 5.143340 2.512083 16 17 18 19 20 16 H 0.000000 17 C 2.223093 0.000000 18 H 2.658645 1.089207 0.000000 19 C 2.214369 2.311944 3.337235 0.000000 20 C 3.284606 1.479557 2.245414 2.278736 0.000000 21 O 3.252474 2.350893 3.332286 1.415640 1.415047 22 O 4.473515 2.497132 2.941032 3.409181 1.222787 23 O 2.934828 3.514019 4.531030 1.221926 3.405089 21 22 23 21 O 0.000000 22 O 2.245926 0.000000 23 O 2.248989 4.439204 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 2.041228 -1.331658 -0.231663 2 6 0 1.025873 -1.321050 0.709585 3 6 0 1.697885 1.018230 -0.459463 4 6 0 2.362148 -0.108707 -0.857900 5 1 0 2.508673 -2.267467 -0.565878 6 1 0 3.047244 -0.097566 -1.716638 7 6 0 0.812631 -0.120431 1.579068 8 1 0 -0.292622 0.008647 1.735858 9 1 0 1.262923 -0.315951 2.587885 10 6 0 1.427742 1.149419 1.004479 11 1 0 0.775561 2.029487 1.232898 12 1 0 2.429017 1.322369 1.485164 13 1 0 1.927520 1.953042 -0.998152 14 1 0 0.603180 -2.256479 1.106273 15 6 0 -0.269818 0.603890 -1.180691 16 1 0 -0.077439 1.139722 -2.116331 17 6 0 -0.441860 -0.779503 -1.055240 18 1 0 -0.129078 -1.500624 -1.809245 19 6 0 -1.292165 1.220544 -0.266645 20 6 0 -1.618911 -1.033523 -0.195522 21 8 0 -2.170915 0.210212 0.192772 22 8 0 -2.164859 -2.035101 0.244921 23 8 0 -1.479663 2.350084 0.160071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249628 0.8650214 0.6683458 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.1178389137 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=899243. SCF Done: E(RAM1) = -0.363843772179E-01 A.U. after 15 cycles Convg = 0.8649D-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 0.005725420 0.002710762 0.000082768 2 6 -0.009039994 -0.000673971 -0.008277911 3 6 -0.002600780 0.023827726 -0.022528076 4 6 -0.014057625 -0.023796235 0.013437802 5 1 0.001539187 0.000162343 0.003118331 6 1 0.000099124 -0.000394482 0.002791494 7 6 0.000774557 0.000385538 0.009729596 8 1 0.001025031 0.001597690 -0.001753930 9 1 -0.000412737 -0.002330747 0.000200656 10 6 0.006970078 -0.003285079 0.004647622 11 1 0.000547634 0.001252936 0.000906114 12 1 0.000957536 0.001365257 -0.002866742 13 1 0.007142159 0.003835441 0.001671846 14 1 0.001587673 0.000130943 0.004198948 15 6 0.014622153 -0.000975505 0.007706772 16 1 -0.008978119 -0.000922510 -0.005100459 17 6 0.003400176 0.003355968 0.004932808 18 1 -0.004162985 -0.006997704 -0.004890079 19 6 -0.000445720 0.001203254 -0.005373072 20 6 0.001483949 -0.003742221 -0.005648979 21 8 -0.006828066 0.001429433 -0.003867176 22 8 -0.000868348 0.006202493 0.000994446 23 8 0.001519698 -0.004341331 0.005887221 ------------------------------------------------------------------- Cartesian Forces: Max 0.023827726 RMS 0.006900710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028036709 RMS 0.003128976 Search for a saddle point. Step number 8 out of a maximum of 138 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 --- -0.08460 -0.00308 0.00198 0.00378 0.00657 Eigenvalues --- 0.00781 0.00981 0.01239 0.01487 0.01751 Eigenvalues --- 0.01856 0.02085 0.02459 0.02640 0.02753 Eigenvalues --- 0.02845 0.03004 0.03287 0.03410 0.03584 Eigenvalues --- 0.03683 0.03826 0.03951 0.04183 0.04329 Eigenvalues --- 0.04723 0.05746 0.06487 0.06711 0.07105 Eigenvalues --- 0.08140 0.08675 0.09589 0.09943 0.10197 Eigenvalues --- 0.11500 0.13145 0.14984 0.15926 0.19507 Eigenvalues --- 0.20153 0.22620 0.27632 0.30216 0.31002 Eigenvalues --- 0.32165 0.33944 0.34982 0.39068 0.39798 Eigenvalues --- 0.39888 0.40137 0.40204 0.40558 0.40633 Eigenvalues --- 0.42005 0.42678 0.44352 0.47738 0.49144 Eigenvalues --- 0.65957 0.94430 0.95466 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 0.67277 0.52756 -0.13580 -0.13211 -0.12180 D73 D4 D29 D65 R1 1 0.11149 0.10358 -0.10211 -0.09683 -0.09424 RFO step: Lambda0=5.230671792D-05 Lambda=-1.99391311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.06261183 RMS(Int)= 0.00262516 Iteration 2 RMS(Cart)= 0.00410063 RMS(Int)= 0.00051203 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00051202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61644 -0.00202 0.00000 0.00848 0.00904 2.62548 R2 2.66630 -0.00082 0.00000 -0.01091 -0.01010 2.65621 R3 2.07521 0.00033 0.00000 0.00197 0.00197 2.07718 R4 2.83015 -0.00220 0.00000 -0.01780 -0.01855 2.81160 R5 2.07961 0.00083 0.00000 0.00266 0.00266 2.08227 R6 4.45676 -0.00575 0.00000 -0.22504 -0.22528 4.23148 R7 2.58415 0.02804 0.00000 0.08783 0.08803 2.67218 R8 2.82406 -0.00001 0.00000 -0.01039 -0.00995 2.81411 R9 2.08452 0.00144 0.00000 -0.00358 -0.00358 2.08094 R10 4.03699 0.00002 0.00000 0.06484 0.06459 4.10158 R11 2.07604 0.00126 0.00000 -0.00099 -0.00099 2.07505 R12 2.12359 0.00097 0.00000 0.00215 0.00215 2.12574 R13 2.12012 0.00094 0.00000 0.00358 0.00358 2.12370 R14 2.87899 0.00128 0.00000 -0.00051 -0.00079 2.87819 R15 2.11450 0.00104 0.00000 0.00383 0.00383 2.11832 R16 2.12417 0.00129 0.00000 0.00291 0.00291 2.12708 R17 2.06970 0.00026 0.00000 -0.00215 -0.00215 2.06755 R18 2.64502 0.00146 0.00000 0.00915 0.00894 2.65395 R19 2.84147 -0.00178 0.00000 -0.01524 -0.01553 2.82594 R20 2.05830 0.00163 0.00000 0.00131 0.00131 2.05961 R21 2.79596 0.00016 0.00000 0.00761 0.00787 2.80383 R22 2.67517 -0.00686 0.00000 -0.01224 -0.01237 2.66280 R23 2.30911 -0.00622 0.00000 -0.00243 -0.00243 2.30667 R24 2.67405 -0.00288 0.00000 -0.00510 -0.00488 2.66917 R25 2.31073 -0.00569 0.00000 -0.00358 -0.00358 2.30715 A1 2.05092 0.00278 0.00000 0.00953 0.00964 2.06056 A2 2.12420 -0.00177 0.00000 -0.01019 -0.01029 2.11390 A3 2.10218 -0.00105 0.00000 -0.00097 -0.00110 2.10108 A4 2.10045 0.00331 0.00000 0.01083 0.01055 2.11100 A5 2.11790 -0.00196 0.00000 -0.00862 -0.00846 2.10944 A6 1.52021 0.00019 0.00000 0.01361 0.01294 1.53315 A7 2.00145 0.00018 0.00000 0.00555 0.00544 2.00689 A8 1.73326 -0.00265 0.00000 0.00703 0.00698 1.74024 A9 1.79865 -0.00149 0.00000 -0.04132 -0.04092 1.75773 A10 2.03261 0.00043 0.00000 0.00729 0.00615 2.03877 A11 2.04314 0.00301 0.00000 0.02568 0.02520 2.06834 A12 1.76117 -0.00394 0.00000 -0.05270 -0.05319 1.70798 A13 2.02820 0.00066 0.00000 0.01121 0.01007 2.03827 A14 1.75305 -0.00203 0.00000 -0.01572 -0.01596 1.73709 A15 1.76323 -0.00068 0.00000 -0.00312 -0.00211 1.76111 A16 2.06518 -0.00465 0.00000 -0.01119 -0.01154 2.05364 A17 2.09159 0.00148 0.00000 0.01161 0.01152 2.10310 A18 2.12037 0.00303 0.00000 -0.00383 -0.00388 2.11648 A19 1.88928 0.00002 0.00000 0.01052 0.01062 1.89989 A20 1.90200 -0.00243 0.00000 -0.01046 -0.01034 1.89166 A21 1.97333 0.00411 0.00000 0.01358 0.01326 1.98659 A22 1.86430 0.00047 0.00000 -0.00580 -0.00584 1.85846 A23 1.93262 -0.00222 0.00000 -0.01198 -0.01218 1.92044 A24 1.89900 -0.00014 0.00000 0.00297 0.00327 1.90227 A25 1.94902 -0.00145 0.00000 0.00843 0.00891 1.95793 A26 1.95452 -0.00015 0.00000 -0.00615 -0.00623 1.94829 A27 1.84564 0.00134 0.00000 0.00450 0.00424 1.84988 A28 1.92117 0.00142 0.00000 -0.00315 -0.00367 1.91750 A29 1.90351 -0.00037 0.00000 0.00453 0.00473 1.90824 A30 1.88691 -0.00082 0.00000 -0.00812 -0.00803 1.87887 A31 1.60254 -0.00267 0.00000 -0.03660 -0.03526 1.56728 A32 1.84902 0.00099 0.00000 -0.00900 -0.00995 1.83908 A33 1.91930 -0.00190 0.00000 -0.00702 -0.00743 1.91187 A34 2.19162 0.00089 0.00000 0.01104 0.00959 2.20120 A35 2.02427 0.00130 0.00000 0.01966 0.01888 2.04315 A36 1.84136 0.00033 0.00000 0.00744 0.00810 1.84946 A37 1.79008 0.00151 0.00000 0.05462 0.05367 1.84374 A38 1.75919 -0.00402 0.00000 -0.09986 -0.10019 1.65899 A39 1.59166 -0.00072 0.00000 0.02104 0.02248 1.61414 A40 2.16158 0.00275 0.00000 0.02834 0.02931 2.19089 A41 1.89605 -0.00250 0.00000 -0.00991 -0.01073 1.88533 A42 2.11417 0.00138 0.00000 -0.00178 -0.00248 2.11169 A43 1.90354 0.00033 0.00000 0.00299 0.00234 1.90588 A44 2.34021 0.00267 0.00000 0.01104 0.01134 2.35155 A45 2.03885 -0.00300 0.00000 -0.01366 -0.01337 2.02548 A46 1.89535 0.00006 0.00000 -0.00056 -0.00042 1.89493 A47 2.35338 0.00198 0.00000 0.00430 0.00422 2.35760 A48 2.03412 -0.00204 0.00000 -0.00354 -0.00363 2.03049 A49 1.87139 0.00191 0.00000 0.00805 0.00769 1.87909 D1 -0.58495 0.00367 0.00000 0.02312 0.02305 -0.56190 D2 2.95151 -0.00097 0.00000 -0.00130 -0.00136 2.95016 D3 1.14454 0.00085 0.00000 0.03969 0.03943 1.18397 D4 2.67262 0.00422 0.00000 0.03911 0.03912 2.71174 D5 -0.07410 -0.00041 0.00000 0.01469 0.01471 -0.05939 D6 -1.88108 0.00140 0.00000 0.05569 0.05550 -1.82557 D7 0.04951 -0.00031 0.00000 -0.01379 -0.01382 0.03569 D8 -2.97588 0.00073 0.00000 0.01908 0.01928 -2.95660 D9 3.07666 -0.00091 0.00000 -0.03022 -0.03041 3.04624 D10 0.05127 0.00013 0.00000 0.00264 0.00268 0.05395 D11 2.50448 -0.00173 0.00000 0.00991 0.00971 2.51419 D12 -1.75730 -0.00246 0.00000 0.00317 0.00297 -1.75433 D13 0.35671 -0.00166 0.00000 0.00851 0.00851 0.36522 D14 -1.00705 0.00209 0.00000 0.02961 0.02967 -0.97738 D15 1.01436 0.00135 0.00000 0.02287 0.02292 1.03728 D16 3.12837 0.00216 0.00000 0.02821 0.02846 -3.12635 D17 0.89709 -0.00100 0.00000 -0.01223 -0.01181 0.88529 D18 2.91850 -0.00173 0.00000 -0.01898 -0.01855 2.89995 D19 -1.25068 -0.00092 0.00000 -0.01364 -0.01301 -1.26369 D20 -1.43445 -0.00302 0.00000 0.03888 0.04005 -1.39441 D21 0.80949 -0.00110 0.00000 0.04966 0.04917 0.85866 D22 2.93939 -0.00043 0.00000 0.03846 0.03836 2.97775 D23 0.66496 0.00027 0.00000 0.05230 0.05327 0.71822 D24 2.90889 0.00219 0.00000 0.06308 0.06239 2.97129 D25 -1.24438 0.00286 0.00000 0.05188 0.05158 -1.19280 D26 2.72762 -0.00093 0.00000 0.04790 0.04899 2.77661 D27 -1.31163 0.00100 0.00000 0.05868 0.05812 -1.25351 D28 0.81828 0.00167 0.00000 0.04748 0.04731 0.86558 D29 0.68308 -0.00374 0.00000 -0.02392 -0.02425 0.65883 D30 -2.57672 -0.00491 0.00000 -0.05629 -0.05655 -2.63327 D31 -3.08814 0.00285 0.00000 0.04853 0.04883 -3.03930 D32 -0.06475 0.00168 0.00000 0.01616 0.01654 -0.04822 D33 -1.19460 0.00079 0.00000 0.02265 0.02272 -1.17189 D34 1.82878 -0.00038 0.00000 -0.00972 -0.00958 1.81920 D35 -0.85584 0.00535 0.00000 0.05069 0.05041 -0.80543 D36 -3.01953 0.00469 0.00000 0.05309 0.05324 -2.96629 D37 1.21242 0.00494 0.00000 0.06338 0.06361 1.27603 D38 2.90994 -0.00204 0.00000 -0.02641 -0.02694 2.88300 D39 0.74626 -0.00270 0.00000 -0.02401 -0.02412 0.72215 D40 -1.30498 -0.00245 0.00000 -0.01372 -0.01374 -1.31872 D41 1.02662 -0.00030 0.00000 -0.01764 -0.01869 1.00794 D42 -1.13706 -0.00096 0.00000 -0.01524 -0.01586 -1.15292 D43 3.09488 -0.00071 0.00000 -0.00495 -0.00549 3.08940 D44 -1.63497 0.00023 0.00000 0.08185 0.08147 -1.55350 D45 0.59737 0.00041 0.00000 0.07718 0.07646 0.67383 D46 2.57917 0.00042 0.00000 0.07785 0.07730 2.65647 D47 2.55736 0.00171 0.00000 0.09623 0.09529 2.65264 D48 -1.49348 0.00189 0.00000 0.09155 0.09027 -1.40321 D49 0.48831 0.00190 0.00000 0.09222 0.09111 0.57942 D50 0.47055 0.00189 0.00000 0.09042 0.09038 0.56093 D51 2.70289 0.00207 0.00000 0.08574 0.08537 2.78826 D52 -1.59849 0.00208 0.00000 0.08641 0.08620 -1.51229 D53 0.32786 0.00003 0.00000 -0.03338 -0.03344 0.29441 D54 2.51019 -0.00017 0.00000 -0.03759 -0.03782 2.47237 D55 -1.70555 -0.00054 0.00000 -0.04661 -0.04693 -1.75249 D56 -1.79570 -0.00126 0.00000 -0.04784 -0.04761 -1.84331 D57 0.38663 -0.00146 0.00000 -0.05204 -0.05199 0.33465 D58 2.45407 -0.00184 0.00000 -0.06107 -0.06109 2.39298 D59 2.44357 -0.00047 0.00000 -0.03567 -0.03551 2.40806 D60 -1.65728 -0.00066 0.00000 -0.03987 -0.03989 -1.69717 D61 0.41016 -0.00104 0.00000 -0.04889 -0.04900 0.36116 D62 0.45974 -0.00104 0.00000 -0.06170 -0.06330 0.39644 D63 -1.50140 0.00157 0.00000 0.00988 0.00945 -1.49195 D64 2.12840 -0.00192 0.00000 -0.02169 -0.02234 2.10606 D65 2.27789 -0.00334 0.00000 -0.11199 -0.11329 2.16460 D66 0.31675 -0.00073 0.00000 -0.04041 -0.04054 0.27621 D67 -2.33663 -0.00422 0.00000 -0.07198 -0.07233 -2.40896 D68 -1.57534 0.00052 0.00000 -0.05307 -0.05404 -1.62939 D69 2.74670 0.00313 0.00000 0.01851 0.01871 2.76541 D70 0.09332 -0.00037 0.00000 -0.01306 -0.01308 0.08024 D71 -2.15382 0.00012 0.00000 0.04470 0.04557 -2.10825 D72 0.94870 0.00026 0.00000 0.05666 0.05734 1.00604 D73 2.34225 0.00383 0.00000 0.08368 0.08378 2.42604 D74 -0.83841 0.00397 0.00000 0.09564 0.09555 -0.74286 D75 -0.16711 0.00055 0.00000 0.03487 0.03476 -0.13235 D76 2.93541 0.00070 0.00000 0.04683 0.04653 2.98194 D77 1.81880 0.00089 0.00000 0.05125 0.05071 1.86951 D78 -1.29292 0.00093 0.00000 0.04236 0.04182 -1.25111 D79 0.00909 -0.00020 0.00000 -0.01305 -0.01282 -0.00373 D80 -3.10263 -0.00016 0.00000 -0.02194 -0.02171 -3.12434 D81 -2.66003 -0.00407 0.00000 -0.05369 -0.05359 -2.71362 D82 0.51143 -0.00404 0.00000 -0.06259 -0.06248 0.44895 D83 0.17353 -0.00056 0.00000 -0.04292 -0.04286 0.13067 D84 -2.93662 -0.00081 0.00000 -0.05310 -0.05271 -2.98933 D85 -0.11467 0.00043 0.00000 0.03499 0.03478 -0.07989 D86 3.00325 0.00047 0.00000 0.04218 0.04193 3.04518 Item Value Threshold Converged? Maximum Force 0.028037 0.000450 NO RMS Force 0.003129 0.000300 NO Maximum Displacement 0.292309 0.001800 NO RMS Displacement 0.064051 0.001200 NO Predicted change in Energy=-1.113744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382286 1.312720 0.687951 2 6 0 -0.120879 1.101175 0.145386 3 6 0 -1.063592 3.648384 0.174070 4 6 0 -1.871911 2.629639 0.729357 5 1 0 -1.930559 0.499867 1.184837 6 1 0 -2.778913 2.869303 1.300028 7 6 0 0.391825 1.959250 -0.956654 8 1 0 1.497659 2.109825 -0.815768 9 1 0 0.266538 1.404105 -1.925710 10 6 0 -0.308862 3.307349 -1.063539 11 1 0 0.435138 4.103555 -1.326388 12 1 0 -1.071469 3.266443 -1.890425 13 1 0 -1.386810 4.695143 0.285616 14 1 0 0.383130 0.126871 0.249631 15 6 0 0.555280 3.562531 1.617259 16 1 0 0.031587 4.291997 2.242303 17 6 0 0.726633 2.198374 1.903767 18 1 0 0.167332 1.632531 2.648671 19 6 0 1.826897 4.009759 0.969748 20 6 0 2.117929 1.825759 1.547554 21 8 0 2.774925 2.969856 1.043123 22 8 0 2.771786 0.795180 1.578477 23 8 0 2.188944 5.025908 0.398501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389344 0.000000 3 C 2.412668 2.716212 0.000000 4 C 1.405605 2.396527 1.414059 0.000000 5 H 1.099194 2.171859 3.418544 2.178722 0.000000 6 H 2.179027 3.394794 2.194783 1.098070 2.519365 7 C 2.504036 1.487834 2.499990 2.901130 3.479835 8 H 3.345240 2.135616 3.147531 3.743210 4.283347 9 H 3.091633 2.128684 3.348898 3.622745 3.914126 10 C 2.863302 2.522705 1.489161 2.473234 3.945510 11 H 3.892216 3.389625 2.169042 3.423592 4.988921 12 H 3.249871 3.120342 2.099543 2.812380 4.224833 13 H 3.406271 3.812985 1.101188 2.167610 4.324882 14 H 2.171417 1.101889 3.807856 3.402821 2.523270 15 C 3.111177 2.946502 2.170463 2.747710 3.968160 16 H 3.645702 3.821212 2.427188 2.945462 4.398694 17 C 2.590392 2.239203 2.880848 2.884035 3.234572 18 H 2.519527 2.575237 3.420890 2.972625 2.797657 19 C 4.201462 3.596285 3.019705 3.955211 5.146268 20 C 3.640553 2.739225 3.915417 4.151444 4.275489 21 O 4.489393 3.561402 3.993728 4.669826 5.316249 22 O 4.279860 3.242668 4.982295 5.064600 4.728024 23 O 5.159964 4.561017 3.539340 4.726744 6.170387 6 7 8 9 10 6 H 0.000000 7 C 3.996798 0.000000 8 H 4.831404 1.124896 0.000000 9 H 4.671934 1.123812 1.801575 0.000000 10 C 3.446663 1.523075 2.181507 2.167201 0.000000 11 H 4.330307 2.176378 2.316170 2.770314 1.120968 12 H 3.640340 2.172996 3.015472 2.293428 1.125603 13 H 2.510114 3.491688 4.027043 4.295865 2.215437 14 H 4.315412 2.193813 2.511843 2.525278 3.509802 15 C 3.420240 3.036816 2.986311 4.158702 2.828168 16 H 3.287986 3.975526 4.032746 5.076166 3.466126 17 C 3.619875 2.889859 2.828108 3.937950 3.332714 18 H 3.468256 3.627053 3.741646 4.581155 4.100278 19 C 4.756386 3.158329 2.627968 4.196169 3.031353 20 C 5.012914 3.044390 2.459820 3.958409 3.860340 21 O 5.560686 3.271024 2.413822 4.190173 3.749889 22 O 5.932098 3.666901 3.013984 4.350446 4.773011 23 O 5.490291 3.804007 3.233553 4.713285 3.366013 11 12 13 14 15 11 H 0.000000 12 H 1.813493 0.000000 13 H 2.503602 2.622170 0.000000 14 H 4.277915 4.068490 4.899295 0.000000 15 C 2.995362 3.877863 2.613005 3.701865 0.000000 16 H 3.596376 4.398629 2.450102 4.630616 1.094100 17 C 3.761460 4.332417 3.649508 2.673067 1.404412 18 H 4.688152 4.980731 4.168810 2.840594 2.222434 19 C 2.686640 4.139279 3.356441 4.204742 1.495424 20 C 4.034809 4.905866 4.702026 2.753244 2.337329 21 O 3.517735 4.846484 4.568421 3.799063 2.368063 22 O 4.984326 5.736814 5.845949 2.813920 3.545792 23 O 2.627130 4.354904 3.592794 5.223379 2.509124 16 17 18 19 20 16 H 0.000000 17 C 2.231805 0.000000 18 H 2.693756 1.089898 0.000000 19 C 2.218601 2.316050 3.350246 0.000000 20 C 3.304214 1.483723 2.248249 2.277809 0.000000 21 O 3.272918 2.351892 3.341522 1.409091 1.412464 22 O 4.491892 2.501484 2.937628 3.405420 1.220893 23 O 2.931283 3.521240 4.545898 1.220640 3.400929 21 22 23 21 O 0.000000 22 O 2.239605 0.000000 23 O 2.232993 4.430701 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 2.084018 -1.234355 -0.334000 2 6 0 1.057156 -1.334884 0.596444 3 6 0 1.676212 1.143586 -0.326467 4 6 0 2.398703 0.040142 -0.836349 5 1 0 2.553120 -2.131812 -0.761484 6 1 0 3.076750 0.149660 -1.693096 7 6 0 0.787988 -0.234413 1.560893 8 1 0 -0.322118 -0.159659 1.726624 9 1 0 1.240212 -0.512647 2.551364 10 6 0 1.342437 1.115377 1.124532 11 1 0 0.622434 1.929596 1.398783 12 1 0 2.307295 1.315431 1.668599 13 1 0 1.841255 2.134048 -0.778532 14 1 0 0.651104 -2.317399 0.886176 15 6 0 -0.265467 0.633971 -1.151743 16 1 0 -0.020436 1.190113 -2.061535 17 6 0 -0.364260 -0.762192 -1.036232 18 1 0 0.018998 -1.485904 -1.755421 19 6 0 -1.342679 1.196102 -0.280011 20 6 0 -1.550391 -1.070806 -0.199999 21 8 0 -2.156338 0.144867 0.187326 22 8 0 -2.072604 -2.092989 0.215951 23 8 0 -1.634922 2.314797 0.111237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270783 0.8702683 0.6680083 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.6626643947 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=899243. SCF Done: E(RAM1) = -0.431772438017E-01 A.U. after 16 cycles Convg = 0.3155D-08 -V/T = 0.9991 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 -0.003606456 0.008913197 -0.001845837 2 6 -0.003973511 -0.001209232 -0.000167861 3 6 -0.017946178 -0.014328745 0.004055714 4 6 0.015339092 0.007593552 -0.005219978 5 1 0.000849000 0.000346731 0.001568198 6 1 0.000953099 0.000460134 0.000095563 7 6 0.001523463 0.002118566 0.000303489 8 1 0.000616242 0.000643792 -0.001774378 9 1 -0.000417052 -0.000922325 -0.000206118 10 6 0.002681663 -0.002612287 0.003609501 11 1 0.000149287 0.000782194 0.001131846 12 1 0.001354594 0.000591706 -0.002140090 13 1 0.004194551 0.000821478 0.001953240 14 1 0.000598219 -0.000238801 0.002449768 15 6 0.001716615 0.001214893 0.002701684 16 1 -0.005840237 -0.001170870 -0.003117162 17 6 0.004061003 -0.002544032 0.002215540 18 1 -0.001178196 -0.002427359 -0.000954008 19 6 -0.001746383 0.002331993 -0.004038626 20 6 0.000906155 0.000675952 -0.001498490 21 8 -0.000891620 -0.002578146 -0.002547525 22 8 0.000165757 0.001583269 0.001001888 23 8 0.000490892 -0.000045660 0.002423641 ------------------------------------------------------------------- Cartesian Forces: Max 0.017946178 RMS 0.004174834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017559060 RMS 0.001873108 Search for a saddle point. Step number 9 out of a maximum of 138 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 --- -0.08458 -0.00525 0.00228 0.00628 0.00662 Eigenvalues --- 0.00812 0.01010 0.01273 0.01486 0.01746 Eigenvalues --- 0.02011 0.02206 0.02448 0.02671 0.02823 Eigenvalues --- 0.02856 0.03004 0.03287 0.03360 0.03601 Eigenvalues --- 0.03669 0.03856 0.03929 0.04215 0.04302 Eigenvalues --- 0.04778 0.05731 0.06460 0.06701 0.07099 Eigenvalues --- 0.08114 0.08648 0.09572 0.09920 0.10171 Eigenvalues --- 0.11470 0.13163 0.15010 0.15870 0.19473 Eigenvalues --- 0.20178 0.23016 0.27589 0.30429 0.31014 Eigenvalues --- 0.33376 0.34644 0.35619 0.39051 0.39798 Eigenvalues --- 0.39888 0.40136 0.40221 0.40560 0.40632 Eigenvalues --- 0.42216 0.42845 0.44388 0.47694 0.49183 Eigenvalues --- 0.66202 0.94428 0.95501 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D30 1 0.66952 0.53652 -0.13472 -0.13299 -0.12071 D73 D29 D4 R1 D65 1 0.10831 -0.10232 0.10138 -0.09651 -0.08925 RFO step: Lambda0=2.766202642D-06 Lambda=-1.25018619D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12606295 RMS(Int)= 0.00664479 Iteration 2 RMS(Cart)= 0.00838709 RMS(Int)= 0.00245181 Iteration 3 RMS(Cart)= 0.00003045 RMS(Int)= 0.00245173 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00245173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 -0.00027 0.00000 0.00062 0.00042 2.62590 R2 2.65621 -0.00480 0.00000 -0.00733 -0.00934 2.64687 R3 2.07718 0.00003 0.00000 0.00031 0.00031 2.07748 R4 2.81160 0.00096 0.00000 0.02973 0.03007 2.84167 R5 2.08227 0.00072 0.00000 0.00174 0.00174 2.08401 R6 4.23148 -0.00227 0.00000 -0.02143 -0.02117 4.21031 R7 2.67218 -0.01756 0.00000 -0.11249 -0.11417 2.55802 R8 2.81411 0.00033 0.00000 0.00330 0.00506 2.81916 R9 2.08094 -0.00025 0.00000 -0.00002 -0.00002 2.08092 R10 4.10158 -0.00402 0.00000 -0.03609 -0.03684 4.06474 R11 2.07505 -0.00064 0.00000 0.00311 0.00311 2.07816 R12 2.12574 0.00047 0.00000 -0.00133 -0.00133 2.12442 R13 2.12370 0.00068 0.00000 0.00263 0.00263 2.12632 R14 2.87819 -0.00229 0.00000 -0.00433 -0.00180 2.87640 R15 2.11832 0.00039 0.00000 0.00377 0.00377 2.12210 R16 2.12708 0.00063 0.00000 0.00202 0.00202 2.12910 R17 2.06755 0.00023 0.00000 -0.00188 -0.00188 2.06567 R18 2.65395 0.00022 0.00000 0.00342 0.00255 2.65651 R19 2.82594 0.00016 0.00000 -0.01438 -0.01499 2.81095 R20 2.05961 0.00121 0.00000 0.00603 0.00603 2.06564 R21 2.80383 0.00027 0.00000 0.01040 0.01081 2.81464 R22 2.66280 0.00135 0.00000 0.00866 0.00865 2.67145 R23 2.30667 -0.00103 0.00000 -0.00072 -0.00072 2.30595 R24 2.66917 -0.00045 0.00000 -0.00341 -0.00275 2.66642 R25 2.30715 -0.00122 0.00000 -0.00103 -0.00103 2.30612 A1 2.06056 -0.00050 0.00000 -0.00153 -0.00098 2.05959 A2 2.11390 0.00009 0.00000 -0.00611 -0.00645 2.10745 A3 2.10108 0.00032 0.00000 0.00448 0.00365 2.10472 A4 2.11100 -0.00120 0.00000 -0.00286 -0.00295 2.10805 A5 2.10944 0.00182 0.00000 0.01989 0.01933 2.12877 A6 1.53315 -0.00125 0.00000 0.05062 0.05166 1.58482 A7 2.00689 -0.00004 0.00000 -0.00672 -0.00639 2.00050 A8 1.74024 0.00088 0.00000 -0.02291 -0.02775 1.71248 A9 1.75773 -0.00125 0.00000 -0.05751 -0.05512 1.70261 A10 2.03877 0.00154 0.00000 0.04958 0.04855 2.08732 A11 2.06834 0.00018 0.00000 0.03432 0.02988 2.09822 A12 1.70798 -0.00027 0.00000 -0.04260 -0.04275 1.66523 A13 2.03827 -0.00031 0.00000 -0.01624 -0.01902 2.01925 A14 1.73709 -0.00070 0.00000 -0.02331 -0.02588 1.71121 A15 1.76111 -0.00159 0.00000 -0.05656 -0.05340 1.70772 A16 2.05364 0.00347 0.00000 0.01929 0.01863 2.07227 A17 2.10310 -0.00112 0.00000 -0.01409 -0.01417 2.08893 A18 2.11648 -0.00230 0.00000 -0.00644 -0.00610 2.11038 A19 1.89989 0.00079 0.00000 0.01636 0.01767 1.91756 A20 1.89166 0.00109 0.00000 -0.00483 -0.00430 1.88737 A21 1.98659 -0.00215 0.00000 -0.00553 -0.00849 1.97811 A22 1.85846 -0.00058 0.00000 -0.00841 -0.00884 1.84962 A23 1.92044 0.00068 0.00000 -0.00262 -0.00255 1.91789 A24 1.90227 0.00025 0.00000 0.00466 0.00634 1.90861 A25 1.95793 0.00055 0.00000 0.00909 0.00705 1.96498 A26 1.94829 -0.00025 0.00000 -0.01726 -0.01692 1.93137 A27 1.84988 0.00029 0.00000 0.01896 0.01984 1.86972 A28 1.91750 0.00018 0.00000 0.00691 0.00735 1.92485 A29 1.90824 -0.00056 0.00000 -0.00367 -0.00308 1.90516 A30 1.87887 -0.00026 0.00000 -0.01465 -0.01488 1.86400 A31 1.56728 -0.00204 0.00000 -0.08607 -0.08261 1.48467 A32 1.83908 0.00077 0.00000 0.09617 0.09093 1.93000 A33 1.91187 -0.00072 0.00000 -0.10204 -0.09993 1.81194 A34 2.20120 -0.00029 0.00000 -0.00470 -0.00147 2.19973 A35 2.04315 0.00126 0.00000 0.03884 0.03116 2.07431 A36 1.84946 0.00034 0.00000 0.02130 0.02220 1.87166 A37 1.84374 -0.00186 0.00000 -0.03776 -0.04632 1.79742 A38 1.65899 0.00014 0.00000 -0.05467 -0.05456 1.60444 A39 1.61414 0.00066 0.00000 0.10135 0.10663 1.72077 A40 2.19089 -0.00054 0.00000 -0.00984 -0.00867 2.18221 A41 1.88533 0.00020 0.00000 -0.01586 -0.01710 1.86823 A42 2.11169 0.00091 0.00000 0.03002 0.03028 2.14197 A43 1.90588 -0.00084 0.00000 -0.00545 -0.00754 1.89834 A44 2.35155 0.00054 0.00000 0.00013 0.00086 2.35241 A45 2.02548 0.00032 0.00000 0.00614 0.00692 2.03240 A46 1.89493 -0.00032 0.00000 0.00630 0.00574 1.90067 A47 2.35760 0.00078 0.00000 -0.00622 -0.00599 2.35162 A48 2.03049 -0.00047 0.00000 0.00019 0.00040 2.03089 A49 1.87909 0.00069 0.00000 0.00625 0.00483 1.88391 D1 -0.56190 0.00071 0.00000 0.02771 0.02682 -0.53508 D2 2.95016 -0.00115 0.00000 -0.00386 -0.00560 2.94455 D3 1.18397 0.00091 0.00000 0.03125 0.02535 1.20932 D4 2.71174 0.00149 0.00000 0.05454 0.05564 2.76738 D5 -0.05939 -0.00037 0.00000 0.02298 0.02322 -0.03617 D6 -1.82557 0.00169 0.00000 0.05808 0.05417 -1.77141 D7 0.03569 0.00064 0.00000 -0.01459 -0.01505 0.02064 D8 -2.95660 0.00051 0.00000 -0.00492 -0.00275 -2.95936 D9 3.04624 -0.00015 0.00000 -0.04205 -0.04462 3.00163 D10 0.05395 -0.00029 0.00000 -0.03238 -0.03232 0.02163 D11 2.51419 -0.00180 0.00000 0.03092 0.03043 2.54463 D12 -1.75433 -0.00148 0.00000 0.02707 0.02700 -1.72733 D13 0.36522 -0.00178 0.00000 0.02589 0.02646 0.39167 D14 -0.97738 0.00035 0.00000 0.06607 0.06577 -0.91161 D15 1.03728 0.00067 0.00000 0.06221 0.06233 1.09962 D16 -3.12635 0.00037 0.00000 0.06104 0.06179 -3.06456 D17 0.88529 -0.00062 0.00000 -0.01444 -0.01309 0.87220 D18 2.89995 -0.00030 0.00000 -0.01829 -0.01652 2.88343 D19 -1.26369 -0.00060 0.00000 -0.01947 -0.01707 -1.28075 D20 -1.39441 0.00337 0.00000 0.19704 0.19180 -1.20261 D21 0.85866 0.00220 0.00000 0.14974 0.14952 1.00818 D22 2.97775 0.00322 0.00000 0.18750 0.18617 -3.11927 D23 0.71822 0.00197 0.00000 0.20174 0.19566 0.91388 D24 2.97129 0.00081 0.00000 0.15445 0.15337 3.12466 D25 -1.19280 0.00183 0.00000 0.19220 0.19002 -1.00278 D26 2.77661 0.00184 0.00000 0.17074 0.16747 2.94408 D27 -1.25351 0.00067 0.00000 0.12345 0.12519 -1.12833 D28 0.86558 0.00170 0.00000 0.16120 0.16183 1.02742 D29 0.65883 -0.00150 0.00000 -0.03952 -0.03959 0.61923 D30 -2.63327 -0.00126 0.00000 -0.04994 -0.05274 -2.68601 D31 -3.03930 0.00102 0.00000 0.07953 0.08429 -2.95502 D32 -0.04822 0.00126 0.00000 0.06911 0.07114 0.02292 D33 -1.17189 -0.00097 0.00000 -0.00252 0.00316 -1.16873 D34 1.81920 -0.00072 0.00000 -0.01294 -0.00999 1.80921 D35 -0.80543 0.00123 0.00000 0.09560 0.09635 -0.70908 D36 -2.96629 0.00077 0.00000 0.09275 0.09427 -2.87202 D37 1.27603 0.00104 0.00000 0.10811 0.10940 1.38543 D38 2.88300 -0.00139 0.00000 -0.03723 -0.03672 2.84628 D39 0.72215 -0.00184 0.00000 -0.04008 -0.03881 0.68334 D40 -1.31872 -0.00158 0.00000 -0.02473 -0.02367 -1.34239 D41 1.00794 0.00098 0.00000 0.04788 0.04473 1.05267 D42 -1.15292 0.00052 0.00000 0.04504 0.04264 -1.11028 D43 3.08940 0.00079 0.00000 0.06039 0.05778 -3.13601 D44 -1.55350 0.00138 0.00000 0.17524 0.17943 -1.37407 D45 0.67383 0.00052 0.00000 0.16058 0.16428 0.83811 D46 2.65647 0.00097 0.00000 0.18755 0.18405 2.84051 D47 2.65264 0.00001 0.00000 0.14073 0.14538 2.79802 D48 -1.40321 -0.00084 0.00000 0.12608 0.13023 -1.27298 D49 0.57942 -0.00039 0.00000 0.15304 0.15000 0.72942 D50 0.56093 0.00104 0.00000 0.18262 0.18662 0.74755 D51 2.78826 0.00019 0.00000 0.16796 0.17147 2.95973 D52 -1.51229 0.00064 0.00000 0.19492 0.19123 -1.32106 D53 0.29441 -0.00120 0.00000 -0.09892 -0.09839 0.19603 D54 2.47237 -0.00099 0.00000 -0.10962 -0.10979 2.36257 D55 -1.75249 -0.00154 0.00000 -0.12555 -0.12540 -1.87788 D56 -1.84331 -0.00121 0.00000 -0.11436 -0.11344 -1.95675 D57 0.33465 -0.00100 0.00000 -0.12506 -0.12484 0.20980 D58 2.39298 -0.00155 0.00000 -0.14098 -0.14045 2.25253 D59 2.40806 -0.00105 0.00000 -0.10543 -0.10499 2.30307 D60 -1.69717 -0.00084 0.00000 -0.11613 -0.11640 -1.81357 D61 0.36116 -0.00139 0.00000 -0.13206 -0.13200 0.22916 D62 0.39644 -0.00025 0.00000 -0.18113 -0.18244 0.21400 D63 -1.49195 0.00142 0.00000 -0.07091 -0.07008 -1.56204 D64 2.10606 -0.00014 0.00000 -0.08857 -0.08811 2.01795 D65 2.16460 -0.00242 0.00000 -0.21896 -0.21959 1.94501 D66 0.27621 -0.00075 0.00000 -0.10874 -0.10723 0.16898 D67 -2.40896 -0.00232 0.00000 -0.12640 -0.12526 -2.53422 D68 -1.62939 0.00007 0.00000 -0.11872 -0.12111 -1.75050 D69 2.76541 0.00174 0.00000 -0.00850 -0.00876 2.75665 D70 0.08024 0.00018 0.00000 -0.02616 -0.02679 0.05345 D71 -2.10825 -0.00044 0.00000 -0.00207 0.00412 -2.10414 D72 1.00604 -0.00002 0.00000 0.03807 0.04230 1.04833 D73 2.42604 0.00188 0.00000 0.14405 0.14787 2.57391 D74 -0.74286 0.00230 0.00000 0.18419 0.18605 -0.55681 D75 -0.13235 0.00029 0.00000 0.07284 0.07177 -0.06058 D76 2.98194 0.00071 0.00000 0.11297 0.10995 3.09189 D77 1.86951 -0.00218 0.00000 -0.03385 -0.04023 1.82928 D78 -1.25111 -0.00150 0.00000 -0.05129 -0.05704 -1.30814 D79 -0.00373 -0.00046 0.00000 -0.02733 -0.02575 -0.02947 D80 -3.12434 0.00022 0.00000 -0.04477 -0.04255 3.11629 D81 -2.71362 -0.00150 0.00000 -0.03236 -0.03152 -2.74514 D82 0.44895 -0.00082 0.00000 -0.04980 -0.04832 0.40063 D83 0.13067 -0.00054 0.00000 -0.09127 -0.08887 0.04181 D84 -2.98933 -0.00088 0.00000 -0.12294 -0.11908 -3.10841 D85 -0.07989 0.00059 0.00000 0.07343 0.07127 -0.00862 D86 3.04518 0.00007 0.00000 0.08707 0.08449 3.12967 Item Value Threshold Converged? Maximum Force 0.017559 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.443082 0.001800 NO RMS Displacement 0.126624 0.001200 NO Predicted change in Energy=-1.283246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456031 1.379411 0.716927 2 6 0 -0.210420 1.065705 0.186897 3 6 0 -1.036741 3.640260 0.142602 4 6 0 -1.860881 2.720129 0.696232 5 1 0 -2.036012 0.628347 1.272004 6 1 0 -2.755542 3.027624 1.256947 7 6 0 0.370521 1.871237 -0.942210 8 1 0 1.487876 1.930780 -0.833669 9 1 0 0.181809 1.315556 -1.902255 10 6 0 -0.214920 3.272368 -1.046869 11 1 0 0.602468 4.024543 -1.211672 12 1 0 -0.891350 3.324208 -1.946391 13 1 0 -1.242819 4.714843 0.266674 14 1 0 0.252388 0.075003 0.330099 15 6 0 0.499879 3.461536 1.637100 16 1 0 -0.153299 4.089611 2.248459 17 6 0 0.804861 2.109699 1.873096 18 1 0 0.310202 1.474716 2.612657 19 6 0 1.692532 4.077035 0.995719 20 6 0 2.216562 1.899892 1.447036 21 8 0 2.722353 3.110886 0.928754 22 8 0 2.982412 0.949781 1.449679 23 8 0 1.954475 5.182354 0.549978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389565 0.000000 3 C 2.370040 2.704275 0.000000 4 C 1.400664 2.391771 1.353644 0.000000 5 H 1.099357 2.168300 3.368339 2.176634 0.000000 6 H 2.167247 3.387002 2.138074 1.099714 2.504891 7 C 2.516132 1.503748 2.507318 2.895560 3.498417 8 H 3.372675 2.161970 3.201425 3.765348 4.306736 9 H 3.089775 2.140286 3.327244 3.591315 3.932799 10 C 2.869603 2.528154 1.491837 2.460195 3.960353 11 H 3.866993 3.372166 2.160727 3.377822 4.966324 12 H 3.345798 3.180475 2.117763 2.878951 4.351550 13 H 3.372431 3.793207 1.101177 2.131995 4.282440 14 H 2.183990 1.102809 3.795796 3.405387 2.535774 15 C 3.001258 2.889225 2.150969 2.647283 3.819816 16 H 3.374595 3.660234 2.327449 2.683418 4.059362 17 C 2.642287 2.228001 2.954441 2.977216 3.259796 18 H 2.592769 2.514487 3.550353 3.152355 2.831679 19 C 4.155520 3.652879 2.892665 3.815446 5.086434 20 C 3.780463 2.859032 3.913363 4.226351 4.442055 21 O 4.527888 3.651613 3.876733 4.605735 5.377997 22 O 4.518992 3.435438 5.010062 5.211460 5.031845 23 O 5.110949 4.665340 3.389894 4.543224 6.097892 6 7 8 9 10 6 H 0.000000 7 C 3.993218 0.000000 8 H 4.855959 1.124192 0.000000 9 H 4.641096 1.125203 1.796159 0.000000 10 C 3.438347 1.522124 2.178262 2.172140 0.000000 11 H 4.285342 2.182461 2.304491 2.827096 1.122965 12 H 3.718138 2.170674 2.973300 2.277785 1.126670 13 H 2.472989 3.485736 4.051970 4.276561 2.205154 14 H 4.315630 2.204356 2.514894 2.554869 3.512487 15 C 3.306140 3.032923 3.069862 4.151317 2.783956 16 H 2.980366 3.921216 4.105304 5.003610 3.395714 17 C 3.728095 2.858577 2.797337 3.907957 3.304232 18 H 3.694354 3.577421 3.670432 4.519540 4.110892 19 C 4.577648 3.220065 2.827535 4.278586 2.908268 20 C 5.101934 3.019468 2.394484 3.962249 3.743709 21 O 5.488348 3.250899 2.454123 4.206208 3.543548 22 O 6.105628 3.659534 2.899944 4.383221 4.674409 23 O 5.227516 3.962200 3.564397 4.909981 3.302157 11 12 13 14 15 11 H 0.000000 12 H 1.806038 0.000000 13 H 2.463150 2.637243 0.000000 14 H 4.254231 4.128908 4.875221 0.000000 15 C 2.905685 3.846529 2.546732 3.638421 0.000000 16 H 3.542305 4.327509 2.346368 4.467860 1.093106 17 C 3.636397 4.352085 3.682439 2.612672 1.405763 18 H 4.605706 5.064511 4.291146 2.678172 2.221518 19 C 2.462432 3.987381 3.091050 4.305034 1.487491 20 C 3.766719 4.816964 4.613515 2.904436 2.328488 21 O 3.148032 4.622858 4.328235 3.959255 2.358834 22 O 4.711803 5.672498 5.781676 3.077617 3.536526 23 O 2.504369 4.217024 3.243689 5.387994 2.501779 16 17 18 19 20 16 H 0.000000 17 C 2.231371 0.000000 18 H 2.680513 1.093088 0.000000 19 C 2.230831 2.329841 3.361159 0.000000 20 C 3.324664 1.489445 2.274568 2.284348 0.000000 21 O 3.311932 2.360282 3.366163 1.413668 1.411009 22 O 4.508799 2.503283 2.961213 3.413150 1.220346 23 O 2.919184 3.537437 4.550259 1.220258 3.412910 21 22 23 21 O 0.000000 22 O 2.238163 0.000000 23 O 2.241447 4.447560 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 2.153532 -1.141529 -0.464985 2 6 0 1.139004 -1.435004 0.438063 3 6 0 1.639816 1.152825 -0.166447 4 6 0 2.389337 0.203922 -0.774849 5 1 0 2.649204 -1.941666 -1.033030 6 1 0 3.060598 0.461638 -1.606933 7 6 0 0.788428 -0.474385 1.540590 8 1 0 -0.316636 -0.512523 1.743536 9 1 0 1.289019 -0.826874 2.484645 10 6 0 1.212264 0.958269 1.249507 11 1 0 0.385659 1.670438 1.515191 12 1 0 2.092321 1.223154 1.901213 13 1 0 1.678157 2.196863 -0.514447 14 1 0 0.774194 -2.464247 0.592208 15 6 0 -0.206503 0.593827 -1.117917 16 1 0 0.182654 1.139798 -1.981255 17 6 0 -0.402594 -0.795901 -1.038084 18 1 0 -0.051153 -1.522537 -1.775194 19 6 0 -1.249681 1.235418 -0.273660 20 6 0 -1.615843 -1.018292 -0.203208 21 8 0 -2.104184 0.230791 0.235268 22 8 0 -2.238094 -2.002188 0.162848 23 8 0 -1.511545 2.384028 0.044385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2330117 0.8718753 0.6688589 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.3994225005 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=899243. SCF Done: E(RAM1) = -0.463522299623E-01 A.U. after 15 cycles Convg = 0.9930D-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 0.008181894 -0.010666716 -0.003547716 2 6 -0.000119064 0.002438648 -0.008580924 3 6 0.017501795 0.029883124 -0.027703852 4 6 -0.026742935 -0.023154271 0.018867691 5 1 0.000052476 0.000343390 0.000457180 6 1 -0.001330407 -0.000537784 0.001837427 7 6 -0.003913478 -0.004083507 0.006297416 8 1 -0.000267936 -0.000451932 -0.000329194 9 1 -0.001102258 -0.000312729 0.001063004 10 6 0.001716707 -0.002143524 -0.000242323 11 1 -0.000160636 -0.000264066 -0.000188707 12 1 0.000560943 0.000482853 0.000195985 13 1 0.000842176 0.002905184 -0.000738576 14 1 -0.001999050 0.000622397 0.001149264 15 6 0.005834822 -0.000749642 0.013111348 16 1 -0.001567406 -0.000224609 0.001056490 17 6 0.000327518 0.009276087 0.000706879 18 1 0.002393294 -0.001858287 -0.002587936 19 6 0.004051611 -0.001941869 0.000188322 20 6 -0.003424134 -0.001156062 -0.001306450 21 8 -0.001907633 0.001255686 -0.000639365 22 8 -0.000262452 0.001350144 0.000276820 23 8 0.001334152 -0.001012511 0.000657218 ------------------------------------------------------------------- Cartesian Forces: Max 0.029883124 RMS 0.007902907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038775578 RMS 0.003726870 Search for a saddle point. Step number 10 out of a maximum of 138 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 --- -0.08438 -0.00176 0.00252 0.00645 0.00670 Eigenvalues --- 0.00832 0.01028 0.01267 0.01497 0.01743 Eigenvalues --- 0.01996 0.02314 0.02458 0.02616 0.02821 Eigenvalues --- 0.02881 0.02994 0.03250 0.03444 0.03585 Eigenvalues --- 0.03661 0.03850 0.03888 0.04188 0.04315 Eigenvalues --- 0.04744 0.05696 0.06455 0.06688 0.07094 Eigenvalues --- 0.08086 0.08588 0.09530 0.09921 0.10135 Eigenvalues --- 0.11430 0.13058 0.14993 0.15723 0.19386 Eigenvalues --- 0.20110 0.23161 0.27475 0.30276 0.30928 Eigenvalues --- 0.33321 0.34672 0.36579 0.39001 0.39791 Eigenvalues --- 0.39887 0.40133 0.40234 0.40560 0.40632 Eigenvalues --- 0.42296 0.43104 0.44453 0.47578 0.49024 Eigenvalues --- 0.66082 0.94420 0.95504 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 0.66876 0.53299 -0.14050 -0.13562 -0.12557 D73 D29 D4 R1 D65 1 0.12279 -0.10606 0.10446 -0.10014 -0.09963 RFO step: Lambda0=8.137006126D-04 Lambda=-1.01617649D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.12086228 RMS(Int)= 0.00539333 Iteration 2 RMS(Cart)= 0.00754765 RMS(Int)= 0.00168577 Iteration 3 RMS(Cart)= 0.00001730 RMS(Int)= 0.00168571 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00168571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62590 -0.00395 0.00000 0.02062 0.02251 2.64841 R2 2.64687 0.00424 0.00000 -0.02136 -0.01973 2.62714 R3 2.07748 -0.00003 0.00000 0.00008 0.00008 2.07756 R4 2.84167 -0.00616 0.00000 -0.05442 -0.05595 2.78572 R5 2.08401 -0.00125 0.00000 -0.00096 -0.00096 2.08305 R6 4.21031 0.00494 0.00000 -0.01187 -0.01094 4.19937 R7 2.55802 0.03878 0.00000 0.13294 0.13255 2.69057 R8 2.81916 0.00043 0.00000 -0.00734 -0.00697 2.81219 R9 2.08092 0.00259 0.00000 0.00201 0.00201 2.08293 R10 4.06474 0.01011 0.00000 -0.04047 -0.04162 4.02312 R11 2.07816 0.00187 0.00000 -0.00189 -0.00189 2.07627 R12 2.12442 -0.00032 0.00000 -0.00311 -0.00311 2.12131 R13 2.12632 -0.00057 0.00000 0.00252 0.00252 2.12885 R14 2.87640 0.00244 0.00000 0.00591 0.00462 2.88102 R15 2.12210 -0.00027 0.00000 0.00070 0.00070 2.12280 R16 2.12910 -0.00047 0.00000 -0.00127 -0.00127 2.12783 R17 2.06567 0.00140 0.00000 0.00431 0.00431 2.06998 R18 2.65651 -0.00071 0.00000 0.01676 0.01644 2.67295 R19 2.81095 0.00259 0.00000 0.01307 0.01240 2.82335 R20 2.06564 -0.00175 0.00000 -0.00108 -0.00108 2.06455 R21 2.81464 -0.00226 0.00000 -0.01190 -0.01129 2.80336 R22 2.67145 -0.00444 0.00000 -0.01837 -0.01868 2.65276 R23 2.30595 -0.00087 0.00000 -0.00144 -0.00144 2.30451 R24 2.66642 -0.00196 0.00000 -0.00240 -0.00192 2.66450 R25 2.30612 -0.00122 0.00000 -0.00098 -0.00098 2.30514 A1 2.05959 0.00317 0.00000 0.00348 0.00313 2.06271 A2 2.10745 -0.00123 0.00000 -0.00274 -0.00251 2.10495 A3 2.10472 -0.00193 0.00000 -0.00044 -0.00038 2.10434 A4 2.10805 0.00358 0.00000 0.00300 0.00321 2.11125 A5 2.12877 -0.00427 0.00000 -0.04114 -0.04124 2.08752 A6 1.58482 0.00128 0.00000 -0.01731 -0.01780 1.56702 A7 2.00050 0.00055 0.00000 0.03848 0.03853 2.03903 A8 1.71248 -0.00150 0.00000 0.03496 0.03273 1.74521 A9 1.70261 0.00053 0.00000 -0.01980 -0.01904 1.68357 A10 2.08732 -0.00339 0.00000 -0.01582 -0.01383 2.07349 A11 2.09822 0.00231 0.00000 -0.01842 -0.01878 2.07944 A12 1.66523 -0.00248 0.00000 -0.05485 -0.05803 1.60720 A13 2.01925 0.00161 0.00000 0.03010 0.02872 2.04797 A14 1.71121 0.00086 0.00000 0.09773 0.09724 1.80844 A15 1.70772 0.00042 0.00000 -0.03087 -0.03047 1.67725 A16 2.07227 -0.00739 0.00000 -0.01991 -0.02256 2.04970 A17 2.08893 0.00253 0.00000 0.02812 0.02931 2.11824 A18 2.11038 0.00476 0.00000 -0.00509 -0.00391 2.10646 A19 1.91756 -0.00092 0.00000 0.01569 0.01571 1.93327 A20 1.88737 -0.00306 0.00000 -0.01136 -0.01000 1.87737 A21 1.97811 0.00533 0.00000 0.01152 0.00930 1.98740 A22 1.84962 0.00102 0.00000 -0.00583 -0.00616 1.84347 A23 1.91789 -0.00251 0.00000 -0.00501 -0.00527 1.91262 A24 1.90861 -0.00012 0.00000 -0.00641 -0.00500 1.90361 A25 1.96498 -0.00119 0.00000 0.00940 0.00837 1.97335 A26 1.93137 0.00004 0.00000 -0.00150 -0.00042 1.93095 A27 1.86972 0.00082 0.00000 0.00352 0.00299 1.87271 A28 1.92485 0.00062 0.00000 -0.00468 -0.00618 1.91867 A29 1.90516 0.00014 0.00000 0.00630 0.00836 1.91352 A30 1.86400 -0.00040 0.00000 -0.01390 -0.01403 1.84996 A31 1.48467 0.00182 0.00000 0.08480 0.08829 1.57296 A32 1.93000 -0.00161 0.00000 -0.04380 -0.05009 1.87991 A33 1.81194 -0.00019 0.00000 -0.02460 -0.02487 1.78707 A34 2.19973 0.00086 0.00000 -0.02666 -0.02752 2.17221 A35 2.07431 0.00038 0.00000 0.02970 0.02896 2.10327 A36 1.87166 -0.00119 0.00000 -0.01294 -0.01112 1.86055 A37 1.79742 0.00369 0.00000 0.07360 0.06707 1.86449 A38 1.60444 -0.00300 0.00000 -0.10023 -0.09886 1.50557 A39 1.72077 -0.00076 0.00000 0.06388 0.06616 1.78693 A40 2.18221 0.00269 0.00000 0.03993 0.04081 2.22303 A41 1.86823 -0.00095 0.00000 0.00186 -0.00011 1.86811 A42 2.14197 -0.00159 0.00000 -0.05275 -0.05155 2.09042 A43 1.89834 0.00081 0.00000 0.00772 0.00634 1.90468 A44 2.35241 0.00119 0.00000 -0.00089 -0.00025 2.35216 A45 2.03240 -0.00199 0.00000 -0.00695 -0.00627 2.02613 A46 1.90067 0.00213 0.00000 0.00424 0.00472 1.90539 A47 2.35162 -0.00052 0.00000 0.00594 0.00563 2.35725 A48 2.03089 -0.00161 0.00000 -0.01012 -0.01040 2.02049 A49 1.88391 -0.00078 0.00000 0.00160 0.00118 1.88510 D1 -0.53508 -0.00005 0.00000 -0.04253 -0.04215 -0.57723 D2 2.94455 0.00033 0.00000 -0.05106 -0.05108 2.89348 D3 1.20932 -0.00061 0.00000 -0.01177 -0.01428 1.19504 D4 2.76738 0.00004 0.00000 -0.04462 -0.04382 2.72356 D5 -0.03617 0.00042 0.00000 -0.05316 -0.05275 -0.08892 D6 -1.77141 -0.00052 0.00000 -0.01387 -0.01595 -1.78736 D7 0.02064 -0.00044 0.00000 -0.01504 -0.01531 0.00532 D8 -2.95936 -0.00021 0.00000 -0.03606 -0.03586 -2.99522 D9 3.00163 -0.00047 0.00000 -0.01317 -0.01385 2.98778 D10 0.02163 -0.00024 0.00000 -0.03419 -0.03440 -0.01277 D11 2.54463 0.00216 0.00000 0.11289 0.11218 2.65681 D12 -1.72733 0.00118 0.00000 0.10802 0.10757 -1.61977 D13 0.39167 0.00232 0.00000 0.09934 0.10014 0.49182 D14 -0.91161 0.00086 0.00000 0.10670 0.10647 -0.80514 D15 1.09962 -0.00012 0.00000 0.10182 0.10186 1.20147 D16 -3.06456 0.00102 0.00000 0.09314 0.09444 -2.97013 D17 0.87220 0.00085 0.00000 0.11129 0.11237 0.98457 D18 2.88343 -0.00013 0.00000 0.10641 0.10776 2.99119 D19 -1.28075 0.00100 0.00000 0.09773 0.10034 -1.18041 D20 -1.20261 -0.00508 0.00000 0.10820 0.11154 -1.09107 D21 1.00818 -0.00240 0.00000 0.13446 0.13484 1.14301 D22 -3.11927 -0.00474 0.00000 0.06917 0.06787 -3.05140 D23 0.91388 -0.00137 0.00000 0.11181 0.11480 1.02868 D24 3.12466 0.00130 0.00000 0.13807 0.13810 -3.02042 D25 -1.00278 -0.00104 0.00000 0.07278 0.07113 -0.93165 D26 2.94408 -0.00101 0.00000 0.15478 0.15737 3.10145 D27 -1.12833 0.00166 0.00000 0.18103 0.18067 -0.94766 D28 1.02742 -0.00068 0.00000 0.11574 0.11370 1.14112 D29 0.61923 -0.00129 0.00000 0.00222 0.00212 0.62135 D30 -2.68601 -0.00176 0.00000 0.02667 0.02573 -2.66029 D31 -2.95502 0.00047 0.00000 -0.00131 -0.00077 -2.95579 D32 0.02292 0.00001 0.00000 0.02314 0.02284 0.04576 D33 -1.16873 -0.00005 0.00000 -0.07568 -0.07375 -1.24248 D34 1.80921 -0.00051 0.00000 -0.05123 -0.05014 1.75907 D35 -0.70908 0.00208 0.00000 0.05150 0.05053 -0.65855 D36 -2.87202 0.00210 0.00000 0.05186 0.05279 -2.81924 D37 1.38543 0.00208 0.00000 0.06721 0.06801 1.45344 D38 2.84628 0.00015 0.00000 0.06593 0.06452 2.91080 D39 0.68334 0.00017 0.00000 0.06629 0.06678 0.75012 D40 -1.34239 0.00015 0.00000 0.08164 0.08200 -1.26039 D41 1.05267 -0.00119 0.00000 0.04209 0.03641 1.08908 D42 -1.11028 -0.00116 0.00000 0.04245 0.03867 -1.07161 D43 -3.13601 -0.00118 0.00000 0.05780 0.05389 -3.08212 D44 -1.37407 -0.00109 0.00000 0.18635 0.18383 -1.19024 D45 0.83811 0.00030 0.00000 0.18421 0.17928 1.01739 D46 2.84051 -0.00189 0.00000 0.13685 0.13450 2.97501 D47 2.79802 0.00278 0.00000 0.19570 0.19490 2.99292 D48 -1.27298 0.00417 0.00000 0.19357 0.19035 -1.08264 D49 0.72942 0.00197 0.00000 0.14621 0.14556 0.87498 D50 0.74755 0.00082 0.00000 0.14930 0.14968 0.89722 D51 2.95973 0.00221 0.00000 0.14717 0.14513 3.10485 D52 -1.32106 0.00002 0.00000 0.09980 0.10034 -1.22071 D53 0.19603 0.00098 0.00000 -0.08339 -0.08462 0.11141 D54 2.36257 0.00064 0.00000 -0.08203 -0.08375 2.27882 D55 -1.87788 0.00060 0.00000 -0.09787 -0.09942 -1.97730 D56 -1.95675 0.00026 0.00000 -0.10833 -0.10794 -2.06468 D57 0.20980 -0.00008 0.00000 -0.10697 -0.10707 0.10274 D58 2.25253 -0.00012 0.00000 -0.12281 -0.12273 2.12980 D59 2.30307 0.00052 0.00000 -0.09479 -0.09479 2.20828 D60 -1.81357 0.00018 0.00000 -0.09342 -0.09392 -1.90749 D61 0.22916 0.00014 0.00000 -0.10926 -0.10959 0.11957 D62 0.21400 -0.00209 0.00000 -0.17339 -0.17555 0.03844 D63 -1.56204 -0.00210 0.00000 -0.11661 -0.11613 -1.67817 D64 2.01795 -0.00185 0.00000 -0.07592 -0.07559 1.94236 D65 1.94501 -0.00052 0.00000 -0.10855 -0.11201 1.83300 D66 0.16898 -0.00052 0.00000 -0.05177 -0.05259 0.11639 D67 -2.53422 -0.00028 0.00000 -0.01107 -0.01205 -2.54627 D68 -1.75050 -0.00044 0.00000 -0.11598 -0.11845 -1.86895 D69 2.75665 -0.00045 0.00000 -0.05921 -0.05903 2.69762 D70 0.05345 -0.00020 0.00000 -0.01851 -0.01849 0.03496 D71 -2.10414 0.00264 0.00000 0.11173 0.11573 -1.98841 D72 1.04833 0.00201 0.00000 0.12548 0.12890 1.17724 D73 2.57391 0.00050 0.00000 0.01823 0.01765 2.59156 D74 -0.55681 -0.00013 0.00000 0.03198 0.03083 -0.52598 D75 -0.06058 0.00020 0.00000 0.04477 0.04418 -0.01641 D76 3.09189 -0.00042 0.00000 0.05852 0.05735 -3.13395 D77 1.82928 0.00343 0.00000 0.08862 0.08557 1.91485 D78 -1.30814 0.00259 0.00000 0.07133 0.06881 -1.23933 D79 -0.02947 -0.00002 0.00000 -0.01424 -0.01331 -0.04278 D80 3.11629 -0.00086 0.00000 -0.03153 -0.03007 3.08622 D81 -2.74514 -0.00111 0.00000 -0.00294 -0.00366 -2.74880 D82 0.40063 -0.00195 0.00000 -0.02022 -0.02042 0.38021 D83 0.04181 -0.00021 0.00000 -0.05303 -0.05214 -0.01033 D84 -3.10841 0.00030 0.00000 -0.06391 -0.06253 3.11225 D85 -0.00862 0.00013 0.00000 0.04204 0.04100 0.03238 D86 3.12967 0.00079 0.00000 0.05578 0.05418 -3.09934 Item Value Threshold Converged? Maximum Force 0.038776 0.000450 NO RMS Force 0.003727 0.000300 NO Maximum Displacement 0.621425 0.001800 NO RMS Displacement 0.119939 0.001200 NO Predicted change in Energy=-8.615185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470856 1.401645 0.743794 2 6 0 -0.241205 1.036429 0.179247 3 6 0 -0.933392 3.653454 0.092162 4 6 0 -1.837034 2.742325 0.708969 5 1 0 -2.054799 0.677569 1.329798 6 1 0 -2.719220 3.108504 1.251953 7 6 0 0.296653 1.749526 -0.993482 8 1 0 1.418222 1.704610 -1.006745 9 1 0 -0.040145 1.193400 -1.913471 10 6 0 -0.157892 3.201234 -1.094714 11 1 0 0.728920 3.869118 -1.266125 12 1 0 -0.820770 3.328218 -1.996015 13 1 0 -1.104785 4.736717 0.202161 14 1 0 0.182906 0.041996 0.394424 15 6 0 0.457093 3.480539 1.694992 16 1 0 -0.244589 3.992838 2.362127 17 6 0 0.817504 2.117341 1.806816 18 1 0 0.390977 1.371915 2.482096 19 6 0 1.654330 4.196060 1.159409 20 6 0 2.237158 2.007598 1.390605 21 8 0 2.699359 3.275619 0.982476 22 8 0 3.054254 1.103377 1.338498 23 8 0 1.907635 5.355491 0.878823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401477 0.000000 3 C 2.405023 2.708418 0.000000 4 C 1.390223 2.395278 1.423789 0.000000 5 H 1.099398 2.177538 3.412505 2.167041 0.000000 6 H 2.174857 3.403637 2.198014 1.098713 2.521301 7 C 2.502646 1.474141 2.513280 2.904584 3.475061 8 H 3.391599 2.146331 3.245871 3.823247 4.310002 9 H 3.025121 2.108206 3.297321 3.536265 3.852753 10 C 2.888340 2.513225 1.488146 2.506668 3.980628 11 H 3.868747 3.324810 2.157484 3.428524 4.967282 12 H 3.411869 3.212469 2.116353 2.948390 4.428295 13 H 3.398540 3.799792 1.102240 2.184180 4.318654 14 H 2.169247 1.102301 3.792112 3.386867 2.507229 15 C 2.990580 2.959523 2.128946 2.603885 3.781482 16 H 3.291962 3.674959 2.396324 2.613923 3.915810 17 C 2.622752 2.222209 2.892286 2.939803 3.248170 18 H 2.547352 2.411497 3.559658 3.160069 2.791366 19 C 4.212870 3.812746 2.851270 3.808656 5.115315 20 C 3.812468 2.924523 3.800945 4.195651 4.493725 21 O 4.578148 3.782335 3.759295 4.575814 5.428859 22 O 4.573758 3.494051 4.894647 5.196840 5.126774 23 O 5.202435 4.874547 3.403997 4.569468 6.147131 6 7 8 9 10 6 H 0.000000 7 C 3.998035 0.000000 8 H 4.918440 1.122547 0.000000 9 H 4.567819 1.126539 1.791737 0.000000 10 C 3.475031 1.524571 2.175261 2.171550 0.000000 11 H 4.336924 2.180334 2.286375 2.858319 1.123337 12 H 3.768512 2.178525 2.937319 2.274563 1.125999 13 H 2.521812 3.509544 4.125614 4.261978 2.221755 14 H 4.308266 2.203379 2.500713 2.588795 3.509196 15 C 3.228569 3.201569 3.372992 4.301077 2.870310 16 H 2.852776 4.072530 4.398889 5.114625 3.547380 17 C 3.714659 2.871975 2.906429 3.928074 3.247322 18 H 3.768597 3.497304 3.652113 4.420266 4.054780 19 C 4.507691 3.530404 3.309878 4.618420 3.058578 20 C 5.079065 3.084806 2.551420 4.094624 3.652101 21 O 5.427849 3.465021 2.840137 4.497447 3.533290 22 O 6.112366 3.668788 2.922028 4.489846 4.543062 23 O 5.157128 4.370786 4.138094 5.377152 3.577999 11 12 13 14 15 11 H 0.000000 12 H 1.796343 0.000000 13 H 2.504210 2.626121 0.000000 14 H 4.207423 4.185787 4.871910 0.000000 15 C 2.998850 3.908922 2.499198 3.686493 0.000000 16 H 3.758622 4.446022 2.441055 4.434383 1.095389 17 C 3.538295 4.314126 3.623705 2.589328 1.414465 18 H 4.516569 5.034773 4.330970 2.484019 2.251711 19 C 2.616580 4.103165 2.970075 4.472867 1.494053 20 C 3.577465 4.750174 4.475385 3.012626 2.330416 21 O 3.048127 4.611451 4.149122 4.139403 2.361658 22 O 4.454275 5.575366 5.638264 3.203505 3.538818 23 O 2.863473 4.451822 3.148878 5.607366 2.507120 16 17 18 19 20 16 H 0.000000 17 C 2.225736 0.000000 18 H 2.699551 1.092515 0.000000 19 C 2.256928 2.332485 3.364723 0.000000 20 C 3.323267 1.483473 2.236924 2.276512 0.000000 21 O 3.329365 2.358500 3.346876 1.403782 1.409992 22 O 4.503239 2.500099 2.910837 3.399492 1.219826 23 O 2.947726 3.540505 4.554077 1.219497 3.402778 21 22 23 21 O 0.000000 22 O 2.229649 0.000000 23 O 2.227878 4.427924 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 2.278738 -0.774009 -0.695576 2 6 0 1.397178 -1.364335 0.220123 3 6 0 1.392126 1.337931 0.037747 4 6 0 2.284053 0.612138 -0.801816 5 1 0 2.836283 -1.391987 -1.413855 6 1 0 2.850540 1.122929 -1.592611 7 6 0 1.052272 -0.689038 1.484285 8 1 0 0.031482 -0.997653 1.834793 9 1 0 1.767882 -1.057160 2.272623 10 6 0 1.129753 0.831864 1.412387 11 1 0 0.188611 1.283304 1.827525 12 1 0 1.966553 1.199628 2.069952 13 1 0 1.242056 2.414940 -0.142430 14 1 0 1.198382 -2.447117 0.164176 15 6 0 -0.305047 0.684761 -1.069223 16 1 0 0.021937 1.281830 -1.927400 17 6 0 -0.321227 -0.729258 -1.037644 18 1 0 0.070915 -1.413944 -1.793303 19 6 0 -1.441313 1.143851 -0.214628 20 6 0 -1.485925 -1.132222 -0.211938 21 8 0 -2.120830 0.023127 0.288202 22 8 0 -1.994620 -2.195233 0.103043 23 8 0 -1.891836 2.231497 0.103534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173333 0.8505915 0.6599715 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.1976417319 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=899243. SCF Done: E(RAM1) = -0.477595157513E-01 A.U. after 16 cycles Convg = 0.8941D-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 0.003258369 -0.001184944 -0.004118233 2 6 -0.003956029 -0.000260708 0.016217636 3 6 -0.013627448 -0.013135716 0.015751702 4 6 0.012583212 0.014112890 -0.013888698 5 1 0.000337257 -0.000218696 0.000043247 6 1 0.001324943 0.000179283 0.000216703 7 6 0.002040790 0.005177874 -0.008319606 8 1 0.001747709 -0.000316712 0.001873862 9 1 -0.000730034 0.000053294 -0.000606725 10 6 0.000771814 0.000186363 0.002592207 11 1 0.000448832 0.000170316 0.001826898 12 1 -0.000227848 -0.000814395 0.000046061 13 1 0.000200605 -0.000380865 -0.002303876 14 1 -0.000122838 -0.000485384 -0.001559837 15 6 -0.002107758 -0.001966842 -0.002668300 16 1 0.001277956 0.000995101 -0.000956612 17 6 -0.000337658 -0.002647143 -0.002814803 18 1 0.000392006 0.002411418 0.001938344 19 6 -0.003968437 -0.000761961 0.002484906 20 6 -0.001543331 -0.000606258 -0.002770677 21 8 0.002015333 -0.000879621 -0.001159098 22 8 0.000936129 -0.002075683 -0.000533928 23 8 -0.000713572 0.002448390 -0.001291170 ------------------------------------------------------------------- Cartesian Forces: Max 0.016217636 RMS 0.004949819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020444210 RMS 0.002302186 Search for a saddle point. Step number 11 out of a maximum of 138 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 --- -0.08464 -0.00394 0.00251 0.00653 0.00723 Eigenvalues --- 0.00831 0.01042 0.01411 0.01651 0.01781 Eigenvalues --- 0.02000 0.02310 0.02449 0.02670 0.02827 Eigenvalues --- 0.02965 0.03130 0.03272 0.03550 0.03613 Eigenvalues --- 0.03713 0.03842 0.03879 0.04209 0.04312 Eigenvalues --- 0.04719 0.05767 0.06517 0.06677 0.07102 Eigenvalues --- 0.08080 0.08591 0.09532 0.10005 0.10125 Eigenvalues --- 0.11423 0.13063 0.14979 0.15617 0.19336 Eigenvalues --- 0.20110 0.23344 0.27412 0.30196 0.30867 Eigenvalues --- 0.33279 0.34687 0.37251 0.38994 0.39792 Eigenvalues --- 0.39889 0.40134 0.40257 0.40558 0.40630 Eigenvalues --- 0.42280 0.43352 0.44566 0.47511 0.49019 Eigenvalues --- 0.65830 0.94413 0.95529 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.66906 0.53419 -0.13668 -0.13464 0.12290 D30 D4 D29 R1 D74 1 -0.12286 0.10492 -0.10408 -0.10374 0.09476 RFO step: Lambda0=8.045173420D-05 Lambda=-9.03456012D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.12058460 RMS(Int)= 0.00531927 Iteration 2 RMS(Cart)= 0.00763038 RMS(Int)= 0.00099628 Iteration 3 RMS(Cart)= 0.00002041 RMS(Int)= 0.00099617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64841 -0.00551 0.00000 -0.02265 -0.02176 2.62665 R2 2.62714 0.00330 0.00000 0.01549 0.01643 2.64357 R3 2.07756 -0.00001 0.00000 0.00039 0.00039 2.07795 R4 2.78572 0.00567 0.00000 0.03994 0.03884 2.82456 R5 2.08305 0.00009 0.00000 0.00087 0.00087 2.08392 R6 4.19937 -0.00553 0.00000 -0.11513 -0.11599 4.08338 R7 2.69057 -0.02044 0.00000 -0.04816 -0.04817 2.64240 R8 2.81219 -0.00180 0.00000 0.00061 0.00115 2.81334 R9 2.08293 -0.00064 0.00000 0.00238 0.00238 2.08531 R10 4.02312 -0.00402 0.00000 0.09112 0.09187 4.11500 R11 2.07627 -0.00090 0.00000 0.00087 0.00087 2.07714 R12 2.12131 0.00174 0.00000 0.00115 0.00115 2.12245 R13 2.12885 0.00069 0.00000 -0.00007 -0.00007 2.12878 R14 2.88102 -0.00289 0.00000 -0.00937 -0.01008 2.87094 R15 2.12280 0.00018 0.00000 0.00194 0.00194 2.12474 R16 2.12783 0.00001 0.00000 0.00032 0.00032 2.12815 R17 2.06998 -0.00094 0.00000 -0.00383 -0.00383 2.06616 R18 2.67295 -0.00212 0.00000 -0.01489 -0.01546 2.65749 R19 2.82335 -0.00266 0.00000 -0.01054 -0.01051 2.81284 R20 2.06455 -0.00060 0.00000 -0.00127 -0.00127 2.06328 R21 2.80336 0.00012 0.00000 0.00298 0.00281 2.80617 R22 2.65276 0.00395 0.00000 0.01530 0.01557 2.66834 R23 2.30451 0.00248 0.00000 0.00259 0.00259 2.30710 R24 2.66450 0.00200 0.00000 0.00216 0.00233 2.66683 R25 2.30514 0.00219 0.00000 0.00177 0.00177 2.30691 A1 2.06271 -0.00071 0.00000 -0.00125 -0.00205 2.06066 A2 2.10495 -0.00009 0.00000 0.00309 0.00356 2.10851 A3 2.10434 0.00074 0.00000 -0.00175 -0.00147 2.10287 A4 2.11125 -0.00222 0.00000 -0.01550 -0.01397 2.09729 A5 2.08752 0.00224 0.00000 0.03280 0.03166 2.11919 A6 1.56702 0.00245 0.00000 0.11659 0.11590 1.68292 A7 2.03903 -0.00011 0.00000 -0.02825 -0.02929 2.00974 A8 1.74521 -0.00266 0.00000 -0.06755 -0.06906 1.67615 A9 1.68357 0.00054 0.00000 -0.01360 -0.01539 1.66818 A10 2.07349 0.00065 0.00000 0.01159 0.01206 2.08555 A11 2.07944 0.00072 0.00000 0.04439 0.04407 2.12351 A12 1.60720 0.00317 0.00000 0.04063 0.03909 1.64629 A13 2.04797 -0.00151 0.00000 -0.04150 -0.04228 2.00569 A14 1.80844 -0.00393 0.00000 -0.10163 -0.10129 1.70715 A15 1.67725 0.00122 0.00000 0.03258 0.02964 1.70689 A16 2.04970 0.00316 0.00000 0.01165 0.00984 2.05955 A17 2.11824 -0.00126 0.00000 -0.01202 -0.01128 2.10697 A18 2.10646 -0.00199 0.00000 -0.00269 -0.00198 2.10449 A19 1.93327 -0.00088 0.00000 -0.01574 -0.01461 1.91866 A20 1.87737 0.00175 0.00000 -0.00071 -0.00008 1.87728 A21 1.98740 -0.00276 0.00000 -0.01063 -0.01350 1.97390 A22 1.84347 0.00013 0.00000 0.01450 0.01402 1.85749 A23 1.91262 0.00227 0.00000 0.02001 0.02043 1.93305 A24 1.90361 -0.00031 0.00000 -0.00590 -0.00481 1.89880 A25 1.97335 0.00213 0.00000 0.01612 0.01505 1.98840 A26 1.93095 -0.00128 0.00000 -0.01681 -0.01658 1.91437 A27 1.87271 -0.00049 0.00000 0.00168 0.00212 1.87482 A28 1.91867 -0.00010 0.00000 0.00186 0.00220 1.92087 A29 1.91352 -0.00133 0.00000 -0.00751 -0.00718 1.90633 A30 1.84996 0.00099 0.00000 0.00387 0.00369 1.85366 A31 1.57296 0.00068 0.00000 0.05894 0.06043 1.63339 A32 1.87991 0.00087 0.00000 -0.00270 -0.00591 1.87400 A33 1.78707 -0.00231 0.00000 -0.09969 -0.09905 1.68802 A34 2.17221 -0.00043 0.00000 0.00254 0.00163 2.17384 A35 2.10327 -0.00013 0.00000 0.01305 0.01423 2.11750 A36 1.86055 0.00085 0.00000 0.00321 0.00230 1.86285 A37 1.86449 -0.00036 0.00000 0.01457 0.01130 1.87579 A38 1.50557 0.00237 0.00000 0.02677 0.02740 1.53297 A39 1.78693 -0.00327 0.00000 -0.06434 -0.06258 1.72435 A40 2.22303 -0.00251 0.00000 0.00417 0.00409 2.22712 A41 1.86811 0.00186 0.00000 0.00733 0.00734 1.87546 A42 2.09042 0.00099 0.00000 -0.00452 -0.00432 2.08610 A43 1.90468 -0.00053 0.00000 0.00016 -0.00023 1.90445 A44 2.35216 -0.00084 0.00000 -0.00111 -0.00104 2.35113 A45 2.02613 0.00139 0.00000 0.00141 0.00148 2.02761 A46 1.90539 -0.00186 0.00000 -0.00447 -0.00506 1.90033 A47 2.35725 0.00036 0.00000 -0.00242 -0.00213 2.35512 A48 2.02049 0.00150 0.00000 0.00692 0.00722 2.02771 A49 1.88510 -0.00029 0.00000 -0.00410 -0.00431 1.88078 D1 -0.57723 0.00028 0.00000 -0.01764 -0.01769 -0.59492 D2 2.89348 0.00058 0.00000 0.02598 0.02664 2.92012 D3 1.19504 -0.00160 0.00000 -0.02734 -0.03021 1.16483 D4 2.72356 0.00067 0.00000 -0.01815 -0.01779 2.70577 D5 -0.08892 0.00097 0.00000 0.02547 0.02655 -0.06237 D6 -1.78736 -0.00121 0.00000 -0.02786 -0.03030 -1.81766 D7 0.00532 0.00011 0.00000 -0.00782 -0.00824 -0.00292 D8 -2.99522 0.00092 0.00000 0.01671 0.01686 -2.97835 D9 2.98778 -0.00036 0.00000 -0.00685 -0.00766 2.98011 D10 -0.01277 0.00045 0.00000 0.01769 0.01744 0.00467 D11 2.65681 -0.00054 0.00000 0.07914 0.07832 2.73513 D12 -1.61977 0.00014 0.00000 0.08773 0.08728 -1.53248 D13 0.49182 -0.00077 0.00000 0.07302 0.07276 0.56457 D14 -0.80514 -0.00039 0.00000 0.04769 0.04757 -0.75757 D15 1.20147 0.00029 0.00000 0.05629 0.05653 1.25800 D16 -2.97013 -0.00062 0.00000 0.04157 0.04200 -2.92813 D17 0.98457 -0.00128 0.00000 -0.01399 -0.01303 0.97155 D18 2.99119 -0.00060 0.00000 -0.00539 -0.00407 2.98712 D19 -1.18041 -0.00151 0.00000 -0.02011 -0.01860 -1.19901 D20 -1.09107 0.00364 0.00000 0.13285 0.13381 -0.95726 D21 1.14301 0.00172 0.00000 0.14840 0.14986 1.29287 D22 -3.05140 0.00308 0.00000 0.14632 0.14761 -2.90379 D23 1.02868 0.00160 0.00000 0.13387 0.13218 1.16086 D24 -3.02042 -0.00032 0.00000 0.14941 0.14823 -2.87220 D25 -0.93165 0.00104 0.00000 0.14733 0.14598 -0.78567 D26 3.10145 0.00103 0.00000 0.08564 0.08549 -3.09625 D27 -0.94766 -0.00089 0.00000 0.10119 0.10154 -0.84611 D28 1.14112 0.00047 0.00000 0.09911 0.09929 1.24041 D29 0.62135 0.00011 0.00000 -0.02005 -0.01993 0.60143 D30 -2.66029 -0.00064 0.00000 -0.04522 -0.04579 -2.70607 D31 -2.95579 -0.00063 0.00000 0.00584 0.00686 -2.94893 D32 0.04576 -0.00137 0.00000 -0.01933 -0.01900 0.02675 D33 -1.24248 0.00267 0.00000 0.07162 0.07236 -1.17012 D34 1.75907 0.00192 0.00000 0.04646 0.04650 1.80557 D35 -0.65855 0.00005 0.00000 0.07701 0.07725 -0.58130 D36 -2.81924 -0.00041 0.00000 0.07552 0.07608 -2.74315 D37 1.45344 -0.00064 0.00000 0.07874 0.07912 1.53257 D38 2.91080 0.00023 0.00000 0.03058 0.03175 2.94255 D39 0.75012 -0.00023 0.00000 0.02909 0.03058 0.78070 D40 -1.26039 -0.00046 0.00000 0.03231 0.03362 -1.22677 D41 1.08908 0.00169 0.00000 0.06827 0.06625 1.15533 D42 -1.07161 0.00123 0.00000 0.06678 0.06508 -1.00653 D43 -3.08212 0.00101 0.00000 0.07000 0.06812 -3.01399 D44 -1.19024 -0.00119 0.00000 0.03839 0.03634 -1.15390 D45 1.01739 -0.00118 0.00000 0.06398 0.06193 1.07932 D46 2.97501 -0.00092 0.00000 0.02326 0.02266 2.99768 D47 2.99292 -0.00210 0.00000 0.03269 0.03186 3.02478 D48 -1.08264 -0.00209 0.00000 0.05828 0.05745 -1.02519 D49 0.87498 -0.00183 0.00000 0.01756 0.01819 0.89317 D50 0.89722 0.00012 0.00000 0.09244 0.09221 0.98943 D51 3.10485 0.00013 0.00000 0.11803 0.11780 -3.06053 D52 -1.22071 0.00040 0.00000 0.07731 0.07854 -1.14218 D53 0.11141 -0.00087 0.00000 -0.09882 -0.09876 0.01264 D54 2.27882 -0.00107 0.00000 -0.10767 -0.10784 2.17098 D55 -1.97730 -0.00071 0.00000 -0.10627 -0.10628 -2.08358 D56 -2.06468 0.00056 0.00000 -0.08588 -0.08536 -2.15004 D57 0.10274 0.00035 0.00000 -0.09473 -0.09444 0.00830 D58 2.12980 0.00072 0.00000 -0.09333 -0.09288 2.03692 D59 2.20828 -0.00067 0.00000 -0.11092 -0.11091 2.09736 D60 -1.90749 -0.00087 0.00000 -0.11976 -0.11999 -2.02748 D61 0.11957 -0.00050 0.00000 -0.11837 -0.11843 0.00114 D62 0.03844 0.00039 0.00000 -0.10932 -0.11023 -0.07179 D63 -1.67817 -0.00140 0.00000 -0.15844 -0.15806 -1.83623 D64 1.94236 -0.00267 0.00000 -0.17261 -0.17298 1.76938 D65 1.83300 0.00174 0.00000 -0.03323 -0.03453 1.79847 D66 0.11639 -0.00005 0.00000 -0.08235 -0.08236 0.03403 D67 -2.54627 -0.00132 0.00000 -0.09652 -0.09728 -2.64355 D68 -1.86895 0.00226 0.00000 0.00342 0.00249 -1.86647 D69 2.69762 0.00047 0.00000 -0.04571 -0.04535 2.65227 D70 0.03496 -0.00080 0.00000 -0.05987 -0.06027 -0.02530 D71 -1.98841 0.00049 0.00000 0.10026 0.10109 -1.88732 D72 1.17724 -0.00075 0.00000 0.07409 0.07490 1.25214 D73 2.59156 0.00116 0.00000 0.08786 0.08760 2.67916 D74 -0.52598 -0.00008 0.00000 0.06169 0.06141 -0.46457 D75 -0.01641 0.00080 0.00000 0.05688 0.05675 0.04035 D76 -3.13395 -0.00044 0.00000 0.03070 0.03057 -3.10338 D77 1.91485 -0.00046 0.00000 0.03651 0.03433 1.94918 D78 -1.23933 -0.00044 0.00000 0.04014 0.03840 -1.20093 D79 -0.04278 0.00065 0.00000 0.04477 0.04516 0.00238 D80 3.08622 0.00066 0.00000 0.04840 0.04923 3.13546 D81 -2.74880 0.00067 0.00000 0.02939 0.02928 -2.71952 D82 0.38021 0.00069 0.00000 0.03302 0.03335 0.41355 D83 -0.01033 -0.00040 0.00000 -0.02894 -0.02849 -0.03882 D84 3.11225 0.00055 0.00000 -0.00829 -0.00779 3.10446 D85 0.03238 -0.00018 0.00000 -0.00904 -0.00942 0.02296 D86 -3.09934 -0.00019 0.00000 -0.01183 -0.01257 -3.11191 Item Value Threshold Converged? Maximum Force 0.020444 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.721351 0.001800 NO RMS Displacement 0.120502 0.001200 NO Predicted change in Energy=-6.851704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530324 1.416692 0.738956 2 6 0 -0.270623 1.038565 0.289319 3 6 0 -0.953955 3.653212 0.094860 4 6 0 -1.887553 2.765499 0.638550 5 1 0 -2.165297 0.711279 1.294228 6 1 0 -2.803917 3.140696 1.115720 7 6 0 0.345513 1.727245 -0.885502 8 1 0 1.462824 1.618328 -0.850494 9 1 0 0.001912 1.189098 -1.813585 10 6 0 -0.049698 3.190202 -0.993408 11 1 0 0.869637 3.836849 -1.022761 12 1 0 -0.583965 3.358904 -1.970317 13 1 0 -1.093983 4.746429 0.149405 14 1 0 0.150062 0.046775 0.524820 15 6 0 0.447118 3.451895 1.749624 16 1 0 -0.229994 3.919170 2.469775 17 6 0 0.853827 2.106445 1.794124 18 1 0 0.545643 1.340544 2.508642 19 6 0 1.562442 4.216398 1.127380 20 6 0 2.199443 2.027015 1.171137 21 8 0 2.590269 3.319829 0.761943 22 8 0 2.998801 1.129607 0.956775 23 8 0 1.762143 5.394848 0.878604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389965 0.000000 3 C 2.397724 2.709453 0.000000 4 C 1.398919 2.391386 1.398298 0.000000 5 H 1.099603 2.169505 3.400118 2.174138 0.000000 6 H 2.176276 3.394035 2.174210 1.099176 2.518286 7 C 2.500814 1.494694 2.521720 2.896082 3.476720 8 H 3.394988 2.154098 3.297766 3.841650 4.311129 9 H 2.985801 2.125827 3.260015 3.473914 3.818849 10 C 2.887677 2.514705 1.488753 2.494267 3.981721 11 H 3.836746 3.294260 2.146692 3.392616 4.934416 12 H 3.465247 3.253938 2.118599 2.976181 4.490855 13 H 3.409561 3.800757 1.103498 2.189314 4.329061 14 H 2.178583 1.102761 3.796064 3.399451 2.528724 15 C 3.012270 2.910636 2.177562 2.675128 3.813538 16 H 3.308925 3.613022 2.497013 2.726141 3.926560 17 C 2.696908 2.160832 2.923706 3.047108 3.363257 18 H 2.728961 2.383878 3.663819 3.383517 3.036441 19 C 4.189800 3.763123 2.777684 3.774457 5.119545 20 C 3.804003 2.802831 3.707669 4.187188 4.560403 21 O 4.538914 3.689477 3.621832 4.513690 5.450071 22 O 4.543439 3.338101 4.768202 5.162738 5.191992 23 O 5.165807 4.843201 3.320352 4.504595 6.126446 6 7 8 9 10 6 H 0.000000 7 C 3.990193 0.000000 8 H 4.938489 1.123153 0.000000 9 H 4.501359 1.126500 1.801679 0.000000 10 C 3.469379 1.519236 2.186077 2.163278 0.000000 11 H 4.307288 2.178067 2.302907 2.896367 1.124363 12 H 3.807811 2.168655 2.910834 2.252970 1.126168 13 H 2.536930 3.501236 4.161979 4.208196 2.195084 14 H 4.318275 2.202542 2.466701 2.606719 3.496577 15 C 3.326846 3.150973 3.339796 4.244398 2.799916 16 H 3.010741 4.048904 4.379919 5.084707 3.543661 17 C 3.861217 2.753647 2.757379 3.818749 3.124295 18 H 4.049732 3.421959 3.493162 4.358925 4.004999 19 C 4.496928 3.424689 3.266784 4.499897 2.854788 20 C 5.126107 2.785082 2.190120 3.799975 3.331200 21 O 5.408742 3.207698 2.601190 4.227642 3.172930 22 O 6.143393 3.284980 2.421631 4.081639 4.164446 23 O 5.097678 4.309318 4.164309 5.294773 3.412866 11 12 13 14 15 11 H 0.000000 12 H 1.799793 0.000000 13 H 2.461120 2.584291 0.000000 14 H 4.156617 4.211259 4.875995 0.000000 15 C 2.830694 3.861313 2.571286 3.630871 0.000000 16 H 3.662481 4.489277 2.610546 4.350027 1.093364 17 C 3.305962 4.219824 3.669956 2.519655 1.406281 18 H 4.336741 5.040919 4.455831 2.401224 2.245800 19 C 2.290664 3.864982 2.879924 4.443383 1.488490 20 C 3.139597 4.403410 4.391561 2.922164 2.331432 21 O 2.532401 4.188381 3.998013 4.089465 2.363483 22 O 3.972538 5.135547 5.521243 3.078055 3.540158 23 O 2.615170 4.214931 3.018217 5.596950 2.502605 16 17 18 19 20 16 H 0.000000 17 C 2.217463 0.000000 18 H 2.693035 1.091842 0.000000 19 C 2.259025 2.323485 3.348477 0.000000 20 C 3.341987 1.484960 2.234999 2.280588 0.000000 21 O 3.351087 2.356465 3.339015 1.412023 1.411223 22 O 4.527245 2.501255 2.910459 3.408887 1.220764 23 O 2.945854 3.532252 4.535887 1.220866 3.408681 21 22 23 21 O 0.000000 22 O 2.236499 0.000000 23 O 2.237210 4.441589 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 2.379052 -0.599464 -0.615906 2 6 0 1.410461 -1.330189 0.062235 3 6 0 1.305301 1.372281 0.225734 4 6 0 2.329222 0.796072 -0.532426 5 1 0 3.067789 -1.092113 -1.317379 6 1 0 2.973078 1.419974 -1.168337 7 6 0 0.871421 -0.834964 1.365422 8 1 0 -0.144433 -1.276197 1.552043 9 1 0 1.543006 -1.225190 2.181325 10 6 0 0.824391 0.680992 1.453427 11 1 0 -0.219698 1.021025 1.695183 12 1 0 1.472308 1.023068 2.308670 13 1 0 1.097692 2.455503 0.190568 14 1 0 1.266671 -2.407306 -0.125453 15 6 0 -0.279754 0.723861 -1.119229 16 1 0 0.063742 1.358408 -1.940694 17 6 0 -0.265568 -0.682225 -1.137876 18 1 0 0.104038 -1.334311 -1.931786 19 6 0 -1.420065 1.129486 -0.252764 20 6 0 -1.367972 -1.150495 -0.260076 21 8 0 -2.034815 -0.027342 0.274151 22 8 0 -1.800560 -2.242412 0.072865 23 8 0 -1.907515 2.197881 0.081059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2308420 0.9014676 0.6838179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 472.5624578241 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=899243. SCF Done: E(RAM1) = -0.474989075767E-01 A.U. after 16 cycles Convg = 0.3520D-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 -0.001515744 0.002690580 0.000983258 2 6 0.007082180 -0.000598059 -0.004835340 3 6 -0.002678299 -0.003160686 0.002672260 4 6 0.005161352 0.003713322 -0.000570526 5 1 0.000039456 0.000363431 0.000320996 6 1 0.000046102 -0.000423157 0.000239337 7 6 -0.006476963 -0.003262871 -0.000416659 8 1 -0.000971291 -0.000157239 -0.005158939 9 1 0.000336031 -0.000462033 0.000404831 10 6 0.000376484 0.001545176 -0.002332210 11 1 0.000064279 -0.000345276 -0.002855103 12 1 -0.000180613 -0.000137706 -0.000040350 13 1 -0.001550137 -0.001445079 0.001591255 14 1 -0.002375455 -0.001041773 -0.000924885 15 6 0.000757559 0.000125357 0.003159450 16 1 -0.001261546 0.001447991 -0.003234780 17 6 -0.003099255 -0.005183808 0.001031126 18 1 -0.001069261 0.001566469 0.002444571 19 6 0.001356217 0.001765314 0.001053965 20 6 0.004598247 0.003185150 0.003285346 21 8 -0.000277063 0.000811775 0.002054469 22 8 0.001243480 -0.000192914 0.000860140 23 8 0.000394241 -0.000803961 0.000267789 ------------------------------------------------------------------- Cartesian Forces: Max 0.007082180 RMS 0.002376879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010345557 RMS 0.002573328 Search for a saddle point. Step number 12 out of a maximum of 138 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 --- -0.08437 -0.00968 0.00265 0.00668 0.00724 Eigenvalues --- 0.00829 0.01043 0.01487 0.01711 0.01889 Eigenvalues --- 0.02055 0.02360 0.02471 0.02734 0.02890 Eigenvalues --- 0.02967 0.03212 0.03404 0.03549 0.03675 Eigenvalues --- 0.03831 0.03859 0.04052 0.04284 0.04468 Eigenvalues --- 0.05194 0.06164 0.06664 0.07058 0.07596 Eigenvalues --- 0.08172 0.09364 0.09530 0.09989 0.10136 Eigenvalues --- 0.11352 0.12939 0.14994 0.15486 0.19518 Eigenvalues --- 0.20228 0.23340 0.27446 0.30064 0.30855 Eigenvalues --- 0.33231 0.34653 0.37181 0.38977 0.39782 Eigenvalues --- 0.39890 0.40132 0.40251 0.40558 0.40629 Eigenvalues --- 0.42267 0.43340 0.44550 0.47591 0.48715 Eigenvalues --- 0.65621 0.94414 0.95527 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 -0.67314 -0.52618 0.13914 0.13697 -0.12986 D30 R1 D29 D4 D74 1 0.12679 0.10634 0.10562 -0.10286 -0.10071 RFO step: Lambda0=7.939956443D-05 Lambda=-1.43857166D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13920351 RMS(Int)= 0.00716688 Iteration 2 RMS(Cart)= 0.00930423 RMS(Int)= 0.00134835 Iteration 3 RMS(Cart)= 0.00003795 RMS(Int)= 0.00134795 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00134795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62665 0.00057 0.00000 0.00855 0.00788 2.63454 R2 2.64357 -0.00378 0.00000 -0.00430 -0.00513 2.63844 R3 2.07795 -0.00009 0.00000 -0.00047 -0.00047 2.07748 R4 2.82456 0.00076 0.00000 0.01985 0.02016 2.84472 R5 2.08392 -0.00017 0.00000 -0.00056 -0.00056 2.08336 R6 4.08338 0.00834 0.00000 0.00648 0.00627 4.08965 R7 2.64240 -0.00723 0.00000 -0.03727 -0.03739 2.60501 R8 2.81334 0.00434 0.00000 0.00376 0.00408 2.81742 R9 2.08531 -0.00116 0.00000 -0.00034 -0.00034 2.08497 R10 4.11500 0.00241 0.00000 -0.00843 -0.00827 4.10673 R11 2.07714 -0.00008 0.00000 0.00124 0.00124 2.07838 R12 2.12245 -0.00111 0.00000 -0.00614 -0.00614 2.11631 R13 2.12878 -0.00022 0.00000 -0.00013 -0.00013 2.12865 R14 2.87094 0.00262 0.00000 0.00722 0.00809 2.87903 R15 2.12474 -0.00007 0.00000 -0.00218 -0.00218 2.12256 R16 2.12815 0.00010 0.00000 -0.00004 -0.00004 2.12811 R17 2.06616 -0.00073 0.00000 -0.00321 -0.00321 2.06295 R18 2.65749 0.00449 0.00000 0.00594 0.00650 2.66399 R19 2.81284 0.00123 0.00000 -0.00784 -0.00765 2.80519 R20 2.06328 0.00080 0.00000 0.00388 0.00388 2.06716 R21 2.80617 0.00339 0.00000 0.02017 0.02028 2.82645 R22 2.66834 -0.00190 0.00000 -0.00652 -0.00690 2.66144 R23 2.30710 -0.00077 0.00000 -0.00074 -0.00074 2.30636 R24 2.66683 -0.00104 0.00000 -0.00343 -0.00386 2.66296 R25 2.30691 0.00081 0.00000 -0.00020 -0.00020 2.30671 A1 2.06066 0.00113 0.00000 0.00056 -0.00146 2.05920 A2 2.10851 -0.00029 0.00000 0.00117 0.00209 2.11060 A3 2.10287 -0.00078 0.00000 -0.00125 -0.00029 2.10258 A4 2.09729 -0.00207 0.00000 -0.03826 -0.03716 2.06013 A5 2.11919 -0.00014 0.00000 -0.01989 -0.02066 2.09853 A6 1.68292 -0.00762 0.00000 -0.06641 -0.06455 1.61838 A7 2.00974 0.00134 0.00000 0.03232 0.02904 2.03878 A8 1.67615 0.01035 0.00000 0.13472 0.13202 1.80817 A9 1.66818 0.00030 0.00000 0.01058 0.00795 1.67613 A10 2.08555 -0.00065 0.00000 0.01204 0.01443 2.09998 A11 2.12351 -0.00116 0.00000 -0.01719 -0.01931 2.10420 A12 1.64629 -0.00570 0.00000 -0.10204 -0.10178 1.54451 A13 2.00569 0.00113 0.00000 0.00525 0.00513 2.01083 A14 1.70715 0.00939 0.00000 0.11176 0.10903 1.81619 A15 1.70689 -0.00155 0.00000 -0.00348 -0.00448 1.70241 A16 2.05955 0.00151 0.00000 -0.00002 -0.00158 2.05797 A17 2.10697 -0.00107 0.00000 -0.00844 -0.00796 2.09901 A18 2.10449 -0.00034 0.00000 0.00558 0.00638 2.11086 A19 1.91866 0.00286 0.00000 0.02831 0.02994 1.94860 A20 1.87728 -0.00052 0.00000 -0.01805 -0.01707 1.86021 A21 1.97390 -0.00088 0.00000 -0.00551 -0.00961 1.96430 A22 1.85749 -0.00144 0.00000 -0.01273 -0.01320 1.84430 A23 1.93305 -0.00176 0.00000 -0.00302 -0.00206 1.93099 A24 1.89880 0.00174 0.00000 0.00975 0.01100 1.90981 A25 1.98840 -0.00121 0.00000 -0.00653 -0.01050 1.97790 A26 1.91437 0.00292 0.00000 0.02240 0.02344 1.93781 A27 1.87482 -0.00098 0.00000 -0.00920 -0.00776 1.86706 A28 1.92087 -0.00112 0.00000 -0.00084 0.00040 1.92128 A29 1.90633 0.00119 0.00000 0.00441 0.00543 1.91177 A30 1.85366 -0.00078 0.00000 -0.01096 -0.01151 1.84215 A31 1.63339 -0.00415 0.00000 -0.06109 -0.05972 1.57367 A32 1.87400 0.00008 0.00000 0.01265 0.00933 1.88333 A33 1.68802 0.00492 0.00000 0.02420 0.02517 1.71319 A34 2.17384 0.00259 0.00000 0.04071 0.04178 2.21562 A35 2.11750 -0.00211 0.00000 -0.04204 -0.04283 2.07467 A36 1.86285 -0.00067 0.00000 0.01534 0.01492 1.87777 A37 1.87579 -0.00220 0.00000 -0.02370 -0.02642 1.84937 A38 1.53297 -0.00021 0.00000 0.00521 0.00595 1.53892 A39 1.72435 0.00627 0.00000 0.11988 0.12078 1.84513 A40 2.22712 0.00052 0.00000 -0.02090 -0.02103 2.20609 A41 1.87546 -0.00200 0.00000 -0.02204 -0.02219 1.85327 A42 2.08610 0.00003 0.00000 0.00208 -0.00208 2.08402 A43 1.90445 0.00124 0.00000 -0.00219 -0.00187 1.90258 A44 2.35113 -0.00012 0.00000 0.00228 0.00203 2.35316 A45 2.02761 -0.00112 0.00000 -0.00006 -0.00029 2.02732 A46 1.90033 0.00083 0.00000 0.00781 0.00808 1.90841 A47 2.35512 -0.00008 0.00000 -0.00743 -0.00762 2.34750 A48 2.02771 -0.00076 0.00000 -0.00048 -0.00064 2.02707 A49 1.88078 0.00065 0.00000 0.00044 0.00022 1.88101 D1 -0.59492 -0.00250 0.00000 -0.05318 -0.05272 -0.64764 D2 2.92012 -0.00002 0.00000 0.02164 0.02038 2.94050 D3 1.16483 0.00455 0.00000 0.05622 0.05472 1.21955 D4 2.70577 -0.00290 0.00000 -0.05643 -0.05510 2.65066 D5 -0.06237 -0.00042 0.00000 0.01840 0.01799 -0.04438 D6 -1.81766 0.00415 0.00000 0.05298 0.05233 -1.76533 D7 -0.00292 0.00002 0.00000 -0.01555 -0.01484 -0.01776 D8 -2.97835 -0.00066 0.00000 0.00339 0.00453 -2.97383 D9 2.98011 0.00045 0.00000 -0.01210 -0.01224 2.96787 D10 0.00467 -0.00022 0.00000 0.00685 0.00713 0.01181 D11 2.73513 0.00083 0.00000 0.13803 0.13690 2.87203 D12 -1.53248 0.00033 0.00000 0.12778 0.12710 -1.40538 D13 0.56457 0.00160 0.00000 0.12436 0.12365 0.68823 D14 -0.75757 -0.00175 0.00000 0.05808 0.05672 -0.70085 D15 1.25800 -0.00226 0.00000 0.04783 0.04691 1.30492 D16 -2.92813 -0.00098 0.00000 0.04441 0.04346 -2.88466 D17 0.97155 0.00392 0.00000 0.14213 0.14436 1.11590 D18 2.98712 0.00342 0.00000 0.13188 0.13455 3.12167 D19 -1.19901 0.00469 0.00000 0.12846 0.13110 -1.06791 D20 -0.95726 -0.00155 0.00000 0.05571 0.05572 -0.90154 D21 1.29287 -0.00152 0.00000 0.03045 0.03043 1.32330 D22 -2.90379 -0.00124 0.00000 0.03868 0.03986 -2.86393 D23 1.16086 -0.00310 0.00000 0.03017 0.02700 1.18786 D24 -2.87220 -0.00308 0.00000 0.00492 0.00171 -2.87049 D25 -0.78567 -0.00280 0.00000 0.01315 0.01114 -0.77454 D26 -3.09625 -0.00003 0.00000 0.08646 0.08641 -3.00983 D27 -0.84611 0.00000 0.00000 0.06121 0.06112 -0.78500 D28 1.24041 0.00028 0.00000 0.06944 0.07055 1.31096 D29 0.60143 0.00206 0.00000 0.02122 0.02103 0.62246 D30 -2.70607 0.00267 0.00000 0.00091 0.00010 -2.70598 D31 -2.94893 0.00040 0.00000 0.02285 0.02303 -2.92590 D32 0.02675 0.00100 0.00000 0.00254 0.00209 0.02885 D33 -1.17012 -0.00537 0.00000 -0.05082 -0.04762 -1.21774 D34 1.80557 -0.00477 0.00000 -0.07113 -0.06856 1.73701 D35 -0.58130 -0.00122 0.00000 0.05862 0.05856 -0.52274 D36 -2.74315 -0.00113 0.00000 0.04713 0.04755 -2.69560 D37 1.53257 -0.00118 0.00000 0.05354 0.05344 1.58600 D38 2.94255 0.00083 0.00000 0.06234 0.06237 3.00492 D39 0.78070 0.00092 0.00000 0.05085 0.05137 0.83206 D40 -1.22677 0.00086 0.00000 0.05727 0.05725 -1.16952 D41 1.15533 -0.00245 0.00000 0.00846 0.00806 1.16339 D42 -1.00653 -0.00236 0.00000 -0.00303 -0.00294 -1.00947 D43 -3.01399 -0.00241 0.00000 0.00339 0.00294 -3.01106 D44 -1.15390 0.00102 0.00000 0.10740 0.10554 -1.04836 D45 1.07932 0.00203 0.00000 0.12891 0.12800 1.20732 D46 2.99768 0.00318 0.00000 0.15750 0.15636 -3.12915 D47 3.02478 0.00125 0.00000 0.09701 0.09940 3.12417 D48 -1.02519 0.00227 0.00000 0.11852 0.12186 -0.90333 D49 0.89317 0.00342 0.00000 0.14711 0.15022 1.04339 D50 0.98943 -0.00166 0.00000 0.06756 0.06773 1.05716 D51 -3.06053 -0.00064 0.00000 0.08907 0.09019 -2.97035 D52 -1.14218 0.00051 0.00000 0.11766 0.11855 -1.02363 D53 0.01264 -0.00104 0.00000 -0.12836 -0.12785 -0.11520 D54 2.17098 0.00105 0.00000 -0.10430 -0.10439 2.06659 D55 -2.08358 0.00016 0.00000 -0.11545 -0.11491 -2.19849 D56 -2.15004 -0.00280 0.00000 -0.15924 -0.15855 -2.30860 D57 0.00830 -0.00070 0.00000 -0.13517 -0.13510 -0.12680 D58 2.03692 -0.00159 0.00000 -0.14633 -0.14562 1.89130 D59 2.09736 -0.00108 0.00000 -0.14788 -0.14789 1.94948 D60 -2.02748 0.00102 0.00000 -0.12382 -0.12443 -2.15191 D61 0.00114 0.00013 0.00000 -0.13497 -0.13495 -0.13381 D62 -0.07179 0.00112 0.00000 -0.09769 -0.09693 -0.16872 D63 -1.83623 0.00301 0.00000 -0.07478 -0.07379 -1.91002 D64 1.76938 0.00645 0.00000 0.01849 0.01862 1.78799 D65 1.79847 -0.00293 0.00000 -0.14655 -0.14704 1.65144 D66 0.03403 -0.00104 0.00000 -0.12364 -0.12389 -0.08986 D67 -2.64355 0.00241 0.00000 -0.03037 -0.03149 -2.67503 D68 -1.86647 -0.00413 0.00000 -0.13543 -0.13490 -2.00137 D69 2.65227 -0.00224 0.00000 -0.11252 -0.11176 2.54052 D70 -0.02530 0.00120 0.00000 -0.01925 -0.01935 -0.04466 D71 -1.88732 -0.00286 0.00000 -0.00805 -0.00568 -1.89300 D72 1.25214 -0.00132 0.00000 0.01310 0.01507 1.26721 D73 2.67916 -0.00060 0.00000 0.05806 0.05779 2.73694 D74 -0.46457 0.00094 0.00000 0.07920 0.07854 -0.38603 D75 0.04035 -0.00114 0.00000 0.01798 0.01785 0.05819 D76 -3.10338 0.00040 0.00000 0.03912 0.03860 -3.06478 D77 1.94918 -0.00129 0.00000 0.03032 0.02798 1.97715 D78 -1.20093 -0.00182 0.00000 0.01484 0.01295 -1.18799 D79 0.00238 -0.00082 0.00000 0.01465 0.01511 0.01749 D80 3.13546 -0.00136 0.00000 -0.00083 0.00008 3.13554 D81 -2.71952 0.00208 0.00000 0.10552 0.10519 -2.61433 D82 0.41355 0.00154 0.00000 0.09004 0.09016 0.50371 D83 -0.03882 0.00060 0.00000 -0.00842 -0.00775 -0.04657 D84 3.10446 -0.00062 0.00000 -0.02517 -0.02415 3.08031 D85 0.02296 0.00010 0.00000 -0.00347 -0.00428 0.01868 D86 -3.11191 0.00052 0.00000 0.00879 0.00771 -3.10421 Item Value Threshold Converged? Maximum Force 0.010346 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.657253 0.001800 NO RMS Displacement 0.138640 0.001200 NO Predicted change in Energy=-1.153345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475867 1.464605 0.777172 2 6 0 -0.256085 1.027503 0.262690 3 6 0 -0.877783 3.640127 0.028119 4 6 0 -1.796854 2.816734 0.642638 5 1 0 -2.096172 0.803615 1.399179 6 1 0 -2.668217 3.234509 1.167826 7 6 0 0.227916 1.637660 -1.025552 8 1 0 1.314758 1.430028 -1.198298 9 1 0 -0.318647 1.109315 -1.856797 10 6 0 -0.052358 3.133058 -1.105183 11 1 0 0.912363 3.702393 -1.187493 12 1 0 -0.618602 3.360194 -2.051748 13 1 0 -0.986885 4.736987 0.076168 14 1 0 0.122255 0.021872 0.509664 15 6 0 0.407983 3.405090 1.764294 16 1 0 -0.367912 3.834491 2.400956 17 6 0 0.876979 2.075759 1.779555 18 1 0 0.587280 1.293288 2.486957 19 6 0 1.527562 4.270625 1.316014 20 6 0 2.283630 2.124113 1.273505 21 8 0 2.632675 3.459999 0.991786 22 8 0 3.153993 1.289454 1.084254 23 8 0 1.688316 5.474102 1.192088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394137 0.000000 3 C 2.377327 2.695800 0.000000 4 C 1.396204 2.391584 1.378514 0.000000 5 H 1.099353 2.174316 3.377880 2.171311 0.000000 6 H 2.169532 3.392422 2.160813 1.099833 2.507989 7 C 2.486491 1.505363 2.518465 2.876241 3.460684 8 H 3.419249 2.182673 3.346024 3.872225 4.332865 9 H 2.898825 2.121989 3.204771 3.368613 3.722154 10 C 2.890221 2.519115 1.490913 2.489620 3.984383 11 H 3.817230 3.259346 2.164766 3.387274 4.913763 12 H 3.511545 3.305978 2.114565 2.990542 4.541828 13 H 3.382158 3.785383 1.103319 2.159701 4.295612 14 H 2.169570 1.102466 3.784671 3.392921 2.514712 15 C 2.879025 2.889415 2.173187 2.542750 3.629294 16 H 3.079058 3.530420 2.434769 2.483824 3.629965 17 C 2.629480 2.164152 2.931547 2.998500 3.256173 18 H 2.685012 2.393589 3.701344 3.377350 2.936657 19 C 4.145442 3.848211 2.800337 3.690389 5.015827 20 C 3.849041 2.945243 3.720728 4.186653 4.576262 21 O 4.572502 3.846238 3.644779 4.489589 5.439148 22 O 4.643338 3.517416 4.785009 5.199855 5.281993 23 O 5.124478 4.941327 3.362016 4.417002 6.014872 6 7 8 9 10 6 H 0.000000 7 C 3.968428 0.000000 8 H 4.971799 1.119901 0.000000 9 H 4.380100 1.126432 1.790109 0.000000 10 C 3.466927 1.523518 2.185860 2.175171 0.000000 11 H 4.311264 2.181241 2.307744 2.947441 1.123211 12 H 3.818688 2.176417 2.862132 2.279130 1.126147 13 H 2.505201 3.506473 4.225849 4.164480 2.200345 14 H 4.305921 2.231328 2.514378 2.641413 3.509657 15 C 3.138133 3.307487 3.674243 4.348664 2.918872 16 H 2.678057 4.113639 4.644076 5.055440 3.589511 17 C 3.779594 2.912360 3.078348 3.947986 3.209869 18 H 4.013317 3.547598 3.758859 4.441030 4.086240 19 C 4.324357 3.755598 3.799479 4.844492 3.106832 20 C 5.075918 3.122221 2.744135 4.195290 3.483241 21 O 5.308605 3.629523 3.264070 4.727625 3.422509 22 O 6.139085 3.624149 2.934721 4.554280 4.298045 23 O 4.898545 4.665724 4.712539 5.689900 3.713204 11 12 13 14 15 11 H 0.000000 12 H 1.791058 0.000000 13 H 2.504868 2.561096 0.000000 14 H 4.129267 4.272481 4.863169 0.000000 15 C 3.009291 3.951970 2.563079 3.619655 0.000000 16 H 3.812285 4.484904 2.569487 4.284076 1.091667 17 C 3.383868 4.308760 3.668467 2.529957 1.409720 18 H 4.405797 5.130896 4.488760 2.396338 2.239218 19 C 2.639868 4.095940 2.842034 4.547196 1.484440 20 C 3.229219 4.583465 4.353963 3.110372 2.323753 21 O 2.787021 4.454644 3.945918 4.284316 2.355639 22 O 4.001002 5.324936 5.481660 3.335918 3.532555 23 O 3.066506 4.506988 2.990872 5.713585 2.499497 16 17 18 19 20 16 H 0.000000 17 C 2.242550 0.000000 18 H 2.716156 1.093894 0.000000 19 C 2.227135 2.335715 3.334633 0.000000 20 C 3.350703 1.495691 2.245070 2.276172 0.000000 21 O 3.336094 2.370478 3.333738 1.408373 1.409180 22 O 4.540345 2.507292 2.924997 3.403876 1.220657 23 O 2.894436 3.542897 4.513112 1.220474 3.403447 21 22 23 21 O 0.000000 22 O 2.234186 0.000000 23 O 2.233506 4.435214 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 2.291830 -0.435991 -0.861753 2 6 0 1.505971 -1.295984 -0.095949 3 6 0 1.255295 1.358232 0.303597 4 6 0 2.165389 0.937040 -0.642251 5 1 0 2.878650 -0.812960 -1.711527 6 1 0 2.643658 1.653982 -1.325542 7 6 0 1.259460 -0.935029 1.344559 8 1 0 0.411795 -1.524141 1.778826 9 1 0 2.175879 -1.253241 1.917067 10 6 0 1.032026 0.558440 1.541864 11 1 0 0.005330 0.740330 1.959493 12 1 0 1.747510 0.948904 2.318928 13 1 0 0.970184 2.421796 0.373275 14 1 0 1.430992 -2.363485 -0.360995 15 6 0 -0.338442 0.722511 -1.030044 16 1 0 0.017016 1.418910 -1.791894 17 6 0 -0.315589 -0.685643 -1.092420 18 1 0 -0.008811 -1.292562 -1.949241 19 6 0 -1.491867 1.115294 -0.182167 20 6 0 -1.433538 -1.159828 -0.219248 21 8 0 -2.107729 -0.046816 0.321547 22 8 0 -1.872769 -2.256357 0.088495 23 8 0 -2.001429 2.176700 0.139269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2111317 0.8541807 0.6635452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.2515502470 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=899243. SCF Done: E(RAM1) = -0.464673043476E-01 A.U. after 15 cycles Convg = 0.9789D-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 -0.003152385 -0.004038959 0.000177779 2 6 0.004494701 0.000795446 -0.009700037 3 6 0.010143336 0.014005606 -0.009865228 4 6 -0.013897690 -0.011034982 0.006501911 5 1 0.000452497 0.000232534 0.000674085 6 1 -0.000675268 -0.000108635 0.000147457 7 6 -0.003252174 -0.002206851 0.010013399 8 1 0.001437817 0.000677023 0.003617338 9 1 -0.000499015 0.000390948 0.000317173 10 6 0.002256251 -0.001565919 0.001214169 11 1 0.000466639 0.000261590 0.003018468 12 1 -0.000451366 -0.000968710 -0.000150744 13 1 0.000215390 0.000527557 0.000177984 14 1 0.000347231 0.000730703 -0.002061438 15 6 0.002966113 0.004001569 0.002522650 16 1 -0.000764627 -0.001143894 0.002005168 17 6 0.003028582 0.002195513 -0.002824418 18 1 -0.000530500 0.000553602 -0.000743919 19 6 0.001484888 -0.000120853 -0.003086541 20 6 -0.002665582 -0.003018742 -0.000668265 21 8 0.000168333 -0.001423787 0.000132645 22 8 -0.001146603 0.000825823 -0.000540134 23 8 -0.000426568 0.000433418 -0.000879500 ------------------------------------------------------------------- Cartesian Forces: Max 0.014005606 RMS 0.004076714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019120083 RMS 0.002593694 Search for a saddle point. Step number 13 out of a maximum of 138 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 --- -0.08406 -0.00114 0.00310 0.00672 0.00738 Eigenvalues --- 0.00833 0.01048 0.01481 0.01730 0.01900 Eigenvalues --- 0.02055 0.02351 0.02503 0.02745 0.02898 Eigenvalues --- 0.02997 0.03224 0.03408 0.03539 0.03696 Eigenvalues --- 0.03833 0.03857 0.04082 0.04300 0.04498 Eigenvalues --- 0.05240 0.06203 0.06667 0.07104 0.07722 Eigenvalues --- 0.08262 0.09532 0.09900 0.10036 0.10719 Eigenvalues --- 0.11355 0.12890 0.15015 0.15330 0.19753 Eigenvalues --- 0.20437 0.23602 0.27498 0.30081 0.30910 Eigenvalues --- 0.33085 0.34517 0.37638 0.38933 0.39781 Eigenvalues --- 0.39889 0.40130 0.40269 0.40565 0.40631 Eigenvalues --- 0.42263 0.43431 0.44558 0.47503 0.48632 Eigenvalues --- 0.65407 0.94419 0.95529 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 -0.67224 -0.52689 0.14080 0.13829 0.12670 D73 R1 D29 D4 D74 1 -0.12571 0.10789 0.10627 -0.10149 -0.09799 RFO step: Lambda0=8.979907123D-07 Lambda=-5.54972485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09076361 RMS(Int)= 0.00415546 Iteration 2 RMS(Cart)= 0.00530448 RMS(Int)= 0.00086582 Iteration 3 RMS(Cart)= 0.00001183 RMS(Int)= 0.00086577 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00442 0.00000 0.01985 0.01884 2.65338 R2 2.63844 0.00289 0.00000 -0.00783 -0.00815 2.63030 R3 2.07748 -0.00001 0.00000 -0.00096 -0.00096 2.07651 R4 2.84472 -0.01228 0.00000 -0.07515 -0.07431 2.77041 R5 2.08336 -0.00101 0.00000 -0.00026 -0.00026 2.08310 R6 4.08965 -0.00095 0.00000 0.06090 0.06119 4.15084 R7 2.60501 0.01912 0.00000 0.06386 0.06456 2.66958 R8 2.81742 -0.00282 0.00000 -0.00788 -0.00809 2.80933 R9 2.08497 0.00051 0.00000 -0.00186 -0.00186 2.08311 R10 4.10673 -0.00005 0.00000 -0.03848 -0.03913 4.06759 R11 2.07838 0.00056 0.00000 -0.00065 -0.00065 2.07774 R12 2.11631 0.00071 0.00000 0.00366 0.00366 2.11996 R13 2.12865 -0.00018 0.00000 0.00511 0.00511 2.13376 R14 2.87903 -0.00107 0.00000 0.00269 0.00331 2.88234 R15 2.12256 0.00031 0.00000 0.00350 0.00350 2.12606 R16 2.12811 0.00016 0.00000 -0.00101 -0.00101 2.12710 R17 2.06295 0.00126 0.00000 0.00088 0.00088 2.06383 R18 2.66399 0.00028 0.00000 0.02009 0.02041 2.68440 R19 2.80519 0.00140 0.00000 0.00658 0.00697 2.81215 R20 2.06716 -0.00074 0.00000 0.00051 0.00051 2.06767 R21 2.82645 -0.00327 0.00000 -0.01632 -0.01645 2.81000 R22 2.66144 0.00099 0.00000 0.00015 -0.00007 2.66137 R23 2.30636 0.00046 0.00000 -0.00050 -0.00050 2.30586 R24 2.66296 0.00006 0.00000 -0.00207 -0.00261 2.66036 R25 2.30671 -0.00130 0.00000 -0.00068 -0.00068 2.30602 A1 2.05920 0.00010 0.00000 -0.00427 -0.00656 2.05264 A2 2.11060 0.00000 0.00000 0.00020 0.00121 2.11181 A3 2.10258 -0.00014 0.00000 0.00353 0.00481 2.10739 A4 2.06013 0.00200 0.00000 -0.01423 -0.01445 2.04568 A5 2.09853 -0.00117 0.00000 -0.00388 -0.00444 2.09409 A6 1.61838 0.00543 0.00000 0.04864 0.04848 1.66685 A7 2.03878 -0.00046 0.00000 0.00946 0.01029 2.04907 A8 1.80817 -0.00794 0.00000 -0.04980 -0.05023 1.75794 A9 1.67613 0.00150 0.00000 0.01977 0.01977 1.69590 A10 2.09998 -0.00239 0.00000 -0.01759 -0.01708 2.08290 A11 2.10420 0.00136 0.00000 0.01357 0.01295 2.11715 A12 1.54451 0.00545 0.00000 0.08666 0.08748 1.63199 A13 2.01083 0.00153 0.00000 0.00358 0.00365 2.01448 A14 1.81619 -0.00754 0.00000 -0.07259 -0.07386 1.74233 A15 1.70241 0.00067 0.00000 -0.01425 -0.01494 1.68747 A16 2.05797 -0.00335 0.00000 -0.00107 -0.00152 2.05644 A17 2.09901 0.00142 0.00000 0.00905 0.00920 2.10821 A18 2.11086 0.00186 0.00000 -0.01088 -0.01060 2.10026 A19 1.94860 -0.00303 0.00000 0.01058 0.01115 1.95976 A20 1.86021 -0.00088 0.00000 -0.00320 -0.00185 1.85836 A21 1.96430 0.00422 0.00000 0.00933 0.00615 1.97044 A22 1.84430 0.00180 0.00000 0.00028 -0.00025 1.84404 A23 1.93099 -0.00066 0.00000 -0.00172 -0.00061 1.93038 A24 1.90981 -0.00161 0.00000 -0.01671 -0.01606 1.89374 A25 1.97790 0.00093 0.00000 0.00117 -0.00298 1.97491 A26 1.93781 -0.00241 0.00000 -0.02534 -0.02362 1.91418 A27 1.86706 0.00095 0.00000 0.01569 0.01653 1.88359 A28 1.92128 0.00096 0.00000 0.00090 0.00142 1.92270 A29 1.91177 -0.00154 0.00000 -0.00714 -0.00546 1.90631 A30 1.84215 0.00110 0.00000 0.01639 0.01591 1.85806 A31 1.57367 0.00227 0.00000 0.03479 0.03467 1.60834 A32 1.88333 -0.00098 0.00000 -0.03526 -0.03734 1.84598 A33 1.71319 -0.00263 0.00000 -0.02560 -0.02500 1.68819 A34 2.21562 -0.00138 0.00000 -0.02545 -0.02459 2.19103 A35 2.07467 0.00201 0.00000 0.05091 0.05095 2.12561 A36 1.87777 -0.00005 0.00000 -0.01152 -0.01255 1.86522 A37 1.84937 0.00260 0.00000 0.02815 0.02805 1.87742 A38 1.53892 -0.00011 0.00000 0.00650 0.00771 1.54663 A39 1.84513 -0.00381 0.00000 -0.01713 -0.01810 1.82703 A40 2.20609 -0.00053 0.00000 -0.02149 -0.02177 2.18431 A41 1.85327 0.00081 0.00000 0.00660 0.00716 1.86043 A42 2.08402 0.00025 0.00000 0.00346 0.00294 2.08696 A43 1.90258 -0.00155 0.00000 0.00114 0.00183 1.90441 A44 2.35316 0.00056 0.00000 -0.00340 -0.00375 2.34940 A45 2.02732 0.00100 0.00000 0.00232 0.00198 2.02930 A46 1.90841 0.00024 0.00000 0.00062 0.00056 1.90897 A47 2.34750 -0.00006 0.00000 0.00801 0.00802 2.35552 A48 2.02707 -0.00018 0.00000 -0.00846 -0.00845 2.01862 A49 1.88101 0.00058 0.00000 0.00365 0.00343 1.88443 D1 -0.64764 0.00180 0.00000 -0.00251 -0.00117 -0.64881 D2 2.94050 0.00100 0.00000 0.01639 0.01668 2.95718 D3 1.21955 -0.00383 0.00000 -0.03514 -0.03485 1.18470 D4 2.65066 0.00209 0.00000 0.00108 0.00225 2.65291 D5 -0.04438 0.00129 0.00000 0.01997 0.02010 -0.02429 D6 -1.76533 -0.00353 0.00000 -0.03156 -0.03143 -1.79676 D7 -0.01776 -0.00069 0.00000 -0.06344 -0.06265 -0.08041 D8 -2.97383 -0.00040 0.00000 -0.04487 -0.04466 -3.01849 D9 2.96787 -0.00097 0.00000 -0.06731 -0.06639 2.90148 D10 0.01181 -0.00068 0.00000 -0.04874 -0.04840 -0.03660 D11 2.87203 0.00013 0.00000 0.13140 0.13080 3.00284 D12 -1.40538 0.00021 0.00000 0.13531 0.13518 -1.27021 D13 0.68823 0.00012 0.00000 0.11813 0.11780 0.80602 D14 -0.70085 0.00069 0.00000 0.11000 0.10986 -0.59099 D15 1.30492 0.00078 0.00000 0.11391 0.11423 1.41915 D16 -2.88466 0.00068 0.00000 0.09672 0.09686 -2.78781 D17 1.11590 -0.00234 0.00000 0.10795 0.10752 1.22342 D18 3.12167 -0.00225 0.00000 0.11186 0.11189 -3.04962 D19 -1.06791 -0.00235 0.00000 0.09467 0.09451 -0.97339 D20 -0.90154 -0.00105 0.00000 0.05042 0.05121 -0.85032 D21 1.32330 -0.00119 0.00000 0.03496 0.03622 1.35953 D22 -2.86393 -0.00143 0.00000 0.03841 0.03932 -2.82461 D23 1.18786 0.00117 0.00000 0.04079 0.03985 1.22770 D24 -2.87049 0.00103 0.00000 0.02533 0.02486 -2.84563 D25 -0.77454 0.00078 0.00000 0.02878 0.02795 -0.74658 D26 -3.00983 -0.00087 0.00000 0.04464 0.04406 -2.96578 D27 -0.78500 -0.00101 0.00000 0.02918 0.02907 -0.75593 D28 1.31096 -0.00125 0.00000 0.03263 0.03216 1.34312 D29 0.62246 -0.00248 0.00000 0.00680 0.00571 0.62817 D30 -2.70598 -0.00283 0.00000 -0.00967 -0.00999 -2.71597 D31 -2.92590 -0.00071 0.00000 0.00633 0.00511 -2.92079 D32 0.02885 -0.00106 0.00000 -0.01014 -0.01059 0.01826 D33 -1.21774 0.00337 0.00000 0.04186 0.04239 -1.17535 D34 1.73701 0.00302 0.00000 0.02540 0.02668 1.76369 D35 -0.52274 0.00109 0.00000 0.10092 0.10002 -0.42272 D36 -2.69560 0.00100 0.00000 0.11879 0.11848 -2.57712 D37 1.58600 0.00039 0.00000 0.10346 0.10270 1.68870 D38 3.00492 -0.00061 0.00000 0.09879 0.09813 3.10306 D39 0.83206 -0.00070 0.00000 0.11665 0.11660 0.94866 D40 -1.16952 -0.00131 0.00000 0.10133 0.10081 -1.06871 D41 1.16339 0.00222 0.00000 0.15461 0.15408 1.31747 D42 -1.00947 0.00212 0.00000 0.17247 0.17255 -0.83692 D43 -3.01106 0.00152 0.00000 0.15714 0.15676 -2.85429 D44 -1.04836 -0.00139 0.00000 0.02328 0.02278 -1.02557 D45 1.20732 -0.00220 0.00000 0.00084 0.00026 1.20758 D46 -3.12915 -0.00359 0.00000 -0.03197 -0.03202 3.12202 D47 3.12417 0.00049 0.00000 0.02627 0.02878 -3.13023 D48 -0.90333 -0.00032 0.00000 0.00383 0.00625 -0.89708 D49 1.04339 -0.00171 0.00000 -0.02898 -0.02602 1.01736 D50 1.05716 0.00077 0.00000 0.04828 0.04819 1.10535 D51 -2.97035 -0.00004 0.00000 0.02585 0.02566 -2.94468 D52 -1.02363 -0.00143 0.00000 -0.00696 -0.00661 -1.03024 D53 -0.11520 0.00050 0.00000 -0.14698 -0.14766 -0.26286 D54 2.06659 -0.00123 0.00000 -0.17888 -0.17975 1.88684 D55 -2.19849 -0.00024 0.00000 -0.16268 -0.16288 -2.36138 D56 -2.30860 0.00181 0.00000 -0.16674 -0.16678 -2.47538 D57 -0.12680 0.00008 0.00000 -0.19864 -0.19888 -0.32568 D58 1.89130 0.00107 0.00000 -0.18244 -0.18201 1.70929 D59 1.94948 0.00097 0.00000 -0.15620 -0.15676 1.79272 D60 -2.15191 -0.00076 0.00000 -0.18810 -0.18886 -2.34077 D61 -0.13381 0.00023 0.00000 -0.17190 -0.17199 -0.30580 D62 -0.16872 -0.00013 0.00000 -0.04268 -0.04092 -0.20964 D63 -1.91002 -0.00183 0.00000 -0.06469 -0.06356 -1.97358 D64 1.78799 -0.00295 0.00000 -0.04706 -0.04595 1.74204 D65 1.65144 0.00139 0.00000 -0.03910 -0.03802 1.61342 D66 -0.08986 -0.00032 0.00000 -0.06110 -0.06066 -0.15052 D67 -2.67503 -0.00144 0.00000 -0.04348 -0.04305 -2.71808 D68 -2.00137 0.00328 0.00000 0.00570 0.00650 -1.99487 D69 2.54052 0.00157 0.00000 -0.01630 -0.01613 2.52438 D70 -0.04466 0.00045 0.00000 0.00132 0.00148 -0.04318 D71 -1.89300 0.00160 0.00000 0.04349 0.04436 -1.84864 D72 1.26721 0.00092 0.00000 0.03855 0.03907 1.30628 D73 2.73694 0.00008 0.00000 0.00803 0.00899 2.74593 D74 -0.38603 -0.00060 0.00000 0.00309 0.00369 -0.38234 D75 0.05819 -0.00053 0.00000 -0.00826 -0.00853 0.04966 D76 -3.06478 -0.00120 0.00000 -0.01320 -0.01383 -3.07861 D77 1.97715 0.00132 0.00000 0.03302 0.03265 2.00980 D78 -1.18799 0.00168 0.00000 0.04278 0.04240 -1.14559 D79 0.01749 -0.00031 0.00000 0.00594 0.00599 0.02348 D80 3.13554 0.00005 0.00000 0.01571 0.01574 -3.13190 D81 -2.61433 -0.00101 0.00000 0.03173 0.03199 -2.58234 D82 0.50371 -0.00065 0.00000 0.04150 0.04174 0.54545 D83 -0.04657 0.00030 0.00000 0.01135 0.01168 -0.03489 D84 3.08031 0.00083 0.00000 0.01519 0.01581 3.09612 D85 0.01868 0.00003 0.00000 -0.01080 -0.01104 0.00764 D86 -3.10421 -0.00025 0.00000 -0.01878 -0.01892 -3.12313 Item Value Threshold Converged? Maximum Force 0.019120 0.000450 NO RMS Force 0.002594 0.000300 NO Maximum Displacement 0.544888 0.001800 NO RMS Displacement 0.091134 0.001200 NO Predicted change in Energy=-3.721708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529340 1.428094 0.754981 2 6 0 -0.281019 1.000438 0.275061 3 6 0 -0.868922 3.631027 0.062434 4 6 0 -1.853915 2.772681 0.599735 5 1 0 -2.158379 0.765200 1.365175 6 1 0 -2.763626 3.188451 1.056291 7 6 0 0.200820 1.604311 -0.970910 8 1 0 1.259163 1.313597 -1.203099 9 1 0 -0.424985 1.165862 -1.802220 10 6 0 0.043324 3.121236 -0.994919 11 1 0 1.048688 3.617058 -0.899150 12 1 0 -0.373206 3.434854 -1.992490 13 1 0 -0.980207 4.726969 0.103334 14 1 0 0.091284 -0.005724 0.528347 15 6 0 0.417437 3.445594 1.778259 16 1 0 -0.354889 3.826643 2.449875 17 6 0 0.904757 2.111517 1.752962 18 1 0 0.663119 1.338519 2.488679 19 6 0 1.512768 4.315162 1.269710 20 6 0 2.272300 2.169876 1.171970 21 8 0 2.602422 3.508659 0.888102 22 8 0 3.134558 1.346474 0.911889 23 8 0 1.658172 5.519027 1.133779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404108 0.000000 3 C 2.401810 2.703856 0.000000 4 C 1.391892 2.391706 1.412679 0.000000 5 H 1.098843 2.183613 3.401882 2.169926 0.000000 6 H 2.170969 3.400155 2.184841 1.099492 2.516720 7 C 2.450145 1.466040 2.513907 2.837948 3.424503 8 H 3.409242 2.157587 3.391283 3.882060 4.310030 9 H 2.797792 2.088824 3.122668 3.223832 3.632846 10 C 2.898647 2.493156 1.486632 2.502784 3.996054 11 H 3.764829 3.161263 2.145243 3.374126 4.852374 12 H 3.593373 3.328162 2.122953 3.057875 4.646268 13 H 3.407164 3.795442 1.102336 2.197503 4.321567 14 H 2.175688 1.102328 3.790123 3.392408 2.521029 15 C 2.984517 2.954020 2.152478 2.645897 3.740318 16 H 3.163074 3.566891 2.449974 2.604023 3.715049 17 C 2.718062 2.196532 2.883182 3.062244 3.368345 18 H 2.796535 2.430185 3.672794 3.458380 3.090599 19 C 4.225461 3.897998 2.756447 3.763332 5.107706 20 C 3.895714 2.948129 3.637762 4.209094 4.652027 21 O 4.627950 3.870558 3.570284 4.525898 5.515377 22 O 4.667250 3.491627 4.687069 5.197727 5.344018 23 O 5.199947 4.991543 3.331445 4.490253 6.100695 6 7 8 9 10 6 H 0.000000 7 C 3.925173 0.000000 8 H 4.980236 1.121836 0.000000 9 H 4.210842 1.129135 1.793635 0.000000 10 C 3.477204 1.525268 2.188416 2.166688 0.000000 11 H 4.305948 2.185218 2.332942 2.999268 1.125063 12 H 3.881995 2.173481 2.790609 2.277545 1.125612 13 H 2.540816 3.507109 4.286333 4.076872 2.198216 14 H 4.316479 2.202722 2.470314 2.659077 3.478580 15 C 3.272082 3.315898 3.760640 4.327434 2.817035 16 H 2.855063 4.116958 4.718557 5.016471 3.538754 17 C 3.886151 2.858717 3.082301 3.911751 3.051631 18 H 4.149285 3.500446 3.739668 4.430078 3.962030 19 C 4.427479 3.753704 3.897241 4.807258 2.951824 20 C 5.139205 3.033616 2.720406 4.138743 3.250973 21 O 5.378223 3.584712 3.315987 4.678860 3.200757 22 O 6.180801 3.495459 2.826900 4.479884 4.042453 23 O 4.998988 4.677455 4.827613 5.648865 3.590054 11 12 13 14 15 11 H 0.000000 12 H 1.802879 0.000000 13 H 2.520574 2.535841 0.000000 14 H 4.009853 4.290449 4.871048 0.000000 15 C 2.756157 3.852763 2.529962 3.685140 0.000000 16 H 3.637296 4.459646 2.589955 4.310265 1.092132 17 C 3.053043 4.172867 3.621457 2.577621 1.420522 18 H 4.100950 5.054648 4.457801 2.444767 2.237146 19 C 2.325226 3.869598 2.782974 4.608719 1.488127 20 C 2.807330 4.314241 4.273115 3.147112 2.331429 21 O 2.370678 4.142176 3.864630 4.334297 2.360194 22 O 3.575790 5.010106 5.386353 3.352173 3.541137 23 O 2.849870 4.271280 2.941125 5.774475 2.500780 16 17 18 19 20 16 H 0.000000 17 C 2.239208 0.000000 18 H 2.688607 1.094164 0.000000 19 C 2.262649 2.336506 3.326890 0.000000 20 C 3.358577 1.486988 2.239273 2.277870 0.000000 21 O 3.359454 2.362637 3.321484 1.408338 1.407801 22 O 4.548943 2.502940 2.931611 3.401668 1.220296 23 O 2.940865 3.544312 4.505834 1.220209 3.405206 21 22 23 21 O 0.000000 22 O 2.226832 0.000000 23 O 2.234624 4.431608 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 2.414078 -0.276706 -0.775219 2 6 0 1.610231 -1.219257 -0.114200 3 6 0 1.125089 1.396633 0.368080 4 6 0 2.199158 1.068338 -0.488809 5 1 0 3.077971 -0.576767 -1.597815 6 1 0 2.715903 1.854526 -1.057814 7 6 0 1.261665 -0.941130 1.282374 8 1 0 0.506740 -1.666707 1.685043 9 1 0 2.200216 -1.111172 1.886654 10 6 0 0.797102 0.494747 1.503465 11 1 0 -0.310749 0.518277 1.698089 12 1 0 1.291942 0.906349 2.426892 13 1 0 0.772397 2.435832 0.472093 14 1 0 1.622251 -2.274201 -0.433692 15 6 0 -0.369500 0.765178 -1.046358 16 1 0 -0.014501 1.472027 -1.799413 17 6 0 -0.255902 -0.648742 -1.122571 18 1 0 0.079447 -1.207318 -2.001621 19 6 0 -1.552460 1.057950 -0.192303 20 6 0 -1.334027 -1.208263 -0.264832 21 8 0 -2.089671 -0.154160 0.282682 22 8 0 -1.695432 -2.332601 0.042367 23 8 0 -2.129175 2.076344 0.152930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2349014 0.8638181 0.6640788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.7413172897 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=899243. SCF Done: E(RAM1) = -0.464911716367E-01 A.U. after 16 cycles Convg = 0.4427D-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 0.003991931 0.000891191 0.001693557 2 6 -0.006022961 -0.005130800 0.019326172 3 6 -0.007903427 -0.007263067 0.008725048 4 6 0.010013652 0.009278310 -0.000393981 5 1 -0.000120706 -0.000189154 -0.000481489 6 1 0.000098529 -0.000017804 -0.000722381 7 6 0.006178697 0.008501906 -0.017105672 8 1 0.001551657 0.001413122 0.002892706 9 1 0.000545403 0.000117002 -0.001284784 10 6 0.001783353 -0.001209473 -0.002958744 11 1 -0.000343211 -0.000894246 -0.002983240 12 1 0.000230991 -0.000629620 -0.000001522 13 1 -0.002245730 -0.000587658 0.000491370 14 1 0.000647537 0.000699645 0.000264713 15 6 -0.001094988 -0.007329122 -0.007344737 16 1 0.001681439 0.000914735 0.000668773 17 6 -0.007017713 0.002162167 -0.000524194 18 1 -0.001212710 -0.000154014 -0.001972816 19 6 -0.001013617 0.000294054 0.003377574 20 6 -0.000691539 -0.002881984 -0.000667221 21 8 0.000731148 0.002584812 0.000336916 22 8 0.000267564 -0.001422173 -0.000435368 23 8 -0.000055298 0.000852168 -0.000900682 ------------------------------------------------------------------- Cartesian Forces: Max 0.019326172 RMS 0.004643685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017127132 RMS 0.002187950 Search for a saddle point. Step number 14 out of a maximum of 138 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 --- -0.08392 -0.00221 0.00290 0.00665 0.00799 Eigenvalues --- 0.00876 0.01050 0.01481 0.01724 0.01898 Eigenvalues --- 0.02054 0.02451 0.02519 0.02752 0.02907 Eigenvalues --- 0.03017 0.03223 0.03417 0.03579 0.03693 Eigenvalues --- 0.03831 0.03844 0.04164 0.04358 0.04648 Eigenvalues --- 0.05210 0.06216 0.06666 0.07116 0.07678 Eigenvalues --- 0.08276 0.09525 0.09858 0.10036 0.10641 Eigenvalues --- 0.11360 0.12753 0.14956 0.15148 0.19779 Eigenvalues --- 0.20415 0.24307 0.27512 0.29952 0.30863 Eigenvalues --- 0.33158 0.34487 0.37938 0.38831 0.39786 Eigenvalues --- 0.39889 0.40128 0.40300 0.40565 0.40630 Eigenvalues --- 0.42232 0.43426 0.44522 0.47463 0.48341 Eigenvalues --- 0.65335 0.94422 0.95536 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 -0.67466 -0.52077 0.13800 0.13584 -0.12726 D30 R1 D29 D4 D74 1 0.12660 0.10903 0.10685 -0.10130 -0.09949 RFO step: Lambda0=1.847315705D-04 Lambda=-4.87919624D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08203739 RMS(Int)= 0.00345349 Iteration 2 RMS(Cart)= 0.00431610 RMS(Int)= 0.00074202 Iteration 3 RMS(Cart)= 0.00000915 RMS(Int)= 0.00074198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65338 -0.00364 0.00000 -0.01095 -0.01126 2.64212 R2 2.63030 0.00062 0.00000 0.00554 0.00580 2.63610 R3 2.07651 -0.00008 0.00000 0.00074 0.00074 2.07725 R4 2.77041 0.01713 0.00000 0.03190 0.03184 2.80226 R5 2.08310 -0.00036 0.00000 -0.00015 -0.00015 2.08294 R6 4.15084 -0.00893 0.00000 -0.01384 -0.01388 4.13697 R7 2.66958 -0.01171 0.00000 -0.02356 -0.02299 2.64659 R8 2.80933 0.00679 0.00000 0.00525 0.00540 2.81473 R9 2.08311 -0.00034 0.00000 0.00033 0.00033 2.08345 R10 4.06759 -0.00270 0.00000 0.00705 0.00686 4.07445 R11 2.07774 -0.00039 0.00000 -0.00012 -0.00012 2.07762 R12 2.11996 0.00050 0.00000 0.00069 0.00069 2.12065 R13 2.13376 0.00060 0.00000 -0.00299 -0.00299 2.13076 R14 2.88234 -0.00330 0.00000 -0.00437 -0.00428 2.87805 R15 2.12606 -0.00095 0.00000 -0.00197 -0.00197 2.12409 R16 2.12710 -0.00026 0.00000 0.00074 0.00074 2.12784 R17 2.06383 -0.00046 0.00000 0.00102 0.00102 2.06485 R18 2.68440 -0.00451 0.00000 -0.01209 -0.01213 2.67226 R19 2.81215 -0.00074 0.00000 -0.00048 -0.00030 2.81185 R20 2.06767 -0.00095 0.00000 -0.00143 -0.00143 2.06624 R21 2.81000 0.00020 0.00000 0.00205 0.00204 2.81204 R22 2.66137 0.00029 0.00000 0.00155 0.00137 2.66275 R23 2.30586 0.00093 0.00000 0.00039 0.00039 2.30625 R24 2.66036 0.00251 0.00000 0.00372 0.00342 2.66378 R25 2.30602 0.00124 0.00000 0.00035 0.00035 2.30637 A1 2.05264 -0.00030 0.00000 0.01010 0.00860 2.06124 A2 2.11181 -0.00007 0.00000 -0.00438 -0.00366 2.10815 A3 2.10739 0.00035 0.00000 -0.00591 -0.00513 2.10226 A4 2.04568 -0.00013 0.00000 0.02537 0.02390 2.06958 A5 2.09409 0.00079 0.00000 0.00460 0.00469 2.09878 A6 1.66685 -0.00262 0.00000 -0.02948 -0.02904 1.63781 A7 2.04907 -0.00001 0.00000 -0.01257 -0.01192 2.03716 A8 1.75794 0.00164 0.00000 -0.00610 -0.00676 1.75118 A9 1.69590 -0.00037 0.00000 -0.00220 -0.00189 1.69401 A10 2.08290 0.00294 0.00000 0.00141 0.00073 2.08363 A11 2.11715 -0.00174 0.00000 -0.00581 -0.00576 2.11139 A12 1.63199 -0.00334 0.00000 -0.02131 -0.02097 1.61102 A13 2.01448 -0.00106 0.00000 0.00123 0.00189 2.01636 A14 1.74233 0.00185 0.00000 0.02225 0.02116 1.76350 A15 1.68747 0.00123 0.00000 0.00805 0.00842 1.69589 A16 2.05644 0.00202 0.00000 0.00226 0.00163 2.05808 A17 2.10821 -0.00089 0.00000 -0.00385 -0.00359 2.10463 A18 2.10026 -0.00101 0.00000 0.00470 0.00497 2.10523 A19 1.95976 0.00074 0.00000 -0.01922 -0.01797 1.94179 A20 1.85836 0.00111 0.00000 0.00563 0.00682 1.86517 A21 1.97044 -0.00286 0.00000 0.01072 0.00658 1.97702 A22 1.84404 0.00024 0.00000 0.00457 0.00398 1.84803 A23 1.93038 0.00085 0.00000 -0.00513 -0.00388 1.92650 A24 1.89374 0.00012 0.00000 0.00438 0.00549 1.89923 A25 1.97491 -0.00054 0.00000 0.01207 0.00828 1.98320 A26 1.91418 0.00099 0.00000 0.00563 0.00691 1.92109 A27 1.88359 0.00113 0.00000 -0.00973 -0.00871 1.87488 A28 1.92270 -0.00052 0.00000 -0.00279 -0.00203 1.92067 A29 1.90631 -0.00038 0.00000 -0.00385 -0.00243 1.90388 A30 1.85806 -0.00067 0.00000 -0.00240 -0.00296 1.85510 A31 1.60834 0.00003 0.00000 -0.01991 -0.01917 1.58917 A32 1.84598 0.00057 0.00000 0.02840 0.02624 1.87222 A33 1.68819 0.00015 0.00000 0.02450 0.02517 1.71336 A34 2.19103 -0.00071 0.00000 0.00134 0.00175 2.19278 A35 2.12561 -0.00113 0.00000 -0.01983 -0.02008 2.10553 A36 1.86522 0.00145 0.00000 0.00405 0.00358 1.86880 A37 1.87742 0.00088 0.00000 -0.00676 -0.00843 1.86898 A38 1.54663 -0.00111 0.00000 -0.00354 -0.00251 1.54412 A39 1.82703 -0.00083 0.00000 -0.02400 -0.02368 1.80335 A40 2.18431 0.00008 0.00000 0.01081 0.01087 2.19519 A41 1.86043 0.00064 0.00000 0.00212 0.00225 1.86268 A42 2.08696 -0.00013 0.00000 0.00633 0.00563 2.09259 A43 1.90441 -0.00041 0.00000 -0.00215 -0.00185 1.90256 A44 2.34940 0.00038 0.00000 0.00241 0.00226 2.35166 A45 2.02930 0.00003 0.00000 -0.00023 -0.00038 2.02892 A46 1.90897 -0.00093 0.00000 -0.00280 -0.00277 1.90620 A47 2.35552 -0.00038 0.00000 -0.00180 -0.00182 2.35370 A48 2.01862 0.00130 0.00000 0.00457 0.00456 2.02318 A49 1.88443 -0.00080 0.00000 -0.00038 -0.00054 1.88389 D1 -0.64881 0.00045 0.00000 0.02439 0.02543 -0.62338 D2 2.95718 -0.00102 0.00000 -0.01256 -0.01249 2.94469 D3 1.18470 0.00084 0.00000 0.00697 0.00643 1.19114 D4 2.65291 0.00049 0.00000 0.02627 0.02723 2.68014 D5 -0.02429 -0.00098 0.00000 -0.01069 -0.01069 -0.03497 D6 -1.79676 0.00088 0.00000 0.00884 0.00823 -1.78853 D7 -0.08041 0.00101 0.00000 0.04500 0.04512 -0.03529 D8 -3.01849 0.00044 0.00000 0.02725 0.02724 -2.99125 D9 2.90148 0.00092 0.00000 0.04327 0.04346 2.94494 D10 -0.03660 0.00036 0.00000 0.02552 0.02558 -0.01101 D11 3.00284 -0.00259 0.00000 -0.15011 -0.15077 2.85207 D12 -1.27021 -0.00126 0.00000 -0.15128 -0.15136 -1.42157 D13 0.80602 -0.00203 0.00000 -0.13614 -0.13626 0.66976 D14 -0.59099 -0.00094 0.00000 -0.10981 -0.11012 -0.70111 D15 1.41915 0.00039 0.00000 -0.11098 -0.11071 1.30844 D16 -2.78781 -0.00038 0.00000 -0.09584 -0.09561 -2.88342 D17 1.22342 -0.00043 0.00000 -0.12001 -0.11994 1.10348 D18 -3.04962 0.00091 0.00000 -0.12118 -0.12053 3.11304 D19 -0.97339 0.00014 0.00000 -0.10604 -0.10543 -1.07882 D20 -0.85032 0.00025 0.00000 -0.07909 -0.07873 -0.92906 D21 1.35953 0.00010 0.00000 -0.07026 -0.06976 1.28976 D22 -2.82461 -0.00046 0.00000 -0.06770 -0.06737 -2.89199 D23 1.22770 -0.00024 0.00000 -0.06198 -0.06285 1.16486 D24 -2.84563 -0.00039 0.00000 -0.05315 -0.05388 -2.89951 D25 -0.74658 -0.00095 0.00000 -0.05058 -0.05149 -0.79808 D26 -2.96578 0.00005 0.00000 -0.07734 -0.07753 -3.04330 D27 -0.75593 -0.00010 0.00000 -0.06851 -0.06856 -0.82449 D28 1.34312 -0.00066 0.00000 -0.06594 -0.06617 1.27695 D29 0.62817 0.00030 0.00000 -0.00732 -0.00805 0.62012 D30 -2.71597 0.00087 0.00000 0.00931 0.00879 -2.70718 D31 -2.92079 0.00047 0.00000 -0.01601 -0.01637 -2.93716 D32 0.01826 0.00104 0.00000 0.00062 0.00047 0.01872 D33 -1.17535 -0.00046 0.00000 -0.02087 -0.02039 -1.19574 D34 1.76369 0.00011 0.00000 -0.00424 -0.00355 1.76014 D35 -0.42272 0.00045 0.00000 -0.09826 -0.09853 -0.52125 D36 -2.57712 0.00077 0.00000 -0.10744 -0.10711 -2.68423 D37 1.68870 0.00043 0.00000 -0.10221 -0.10242 1.58628 D38 3.10306 0.00052 0.00000 -0.08845 -0.08891 3.01414 D39 0.94866 0.00084 0.00000 -0.09763 -0.09750 0.85116 D40 -1.06871 0.00049 0.00000 -0.09240 -0.09280 -1.16151 D41 1.31747 -0.00157 0.00000 -0.10965 -0.11038 1.20709 D42 -0.83692 -0.00125 0.00000 -0.11883 -0.11897 -0.95589 D43 -2.85429 -0.00160 0.00000 -0.11360 -0.11427 -2.96856 D44 -1.02557 0.00100 0.00000 -0.06617 -0.06631 -1.09188 D45 1.20758 0.00040 0.00000 -0.06484 -0.06505 1.14253 D46 3.12202 0.00212 0.00000 -0.04573 -0.04551 3.07651 D47 -3.13023 -0.00156 0.00000 -0.06642 -0.06549 3.08746 D48 -0.89708 -0.00215 0.00000 -0.06509 -0.06423 -0.96131 D49 1.01736 -0.00043 0.00000 -0.04598 -0.04469 0.97267 D50 1.10535 -0.00118 0.00000 -0.07468 -0.07468 1.03067 D51 -2.94468 -0.00178 0.00000 -0.07335 -0.07342 -3.01811 D52 -1.03024 -0.00006 0.00000 -0.05424 -0.05388 -1.08413 D53 -0.26286 0.00098 0.00000 0.15967 0.15951 -0.10335 D54 1.88684 0.00149 0.00000 0.17358 0.17303 2.05986 D55 -2.36138 0.00015 0.00000 0.16683 0.16688 -2.19450 D56 -2.47538 0.00154 0.00000 0.18115 0.18150 -2.29387 D57 -0.32568 0.00205 0.00000 0.19506 0.19502 -0.13066 D58 1.70929 0.00072 0.00000 0.18830 0.18887 1.89816 D59 1.79272 0.00071 0.00000 0.17596 0.17570 1.96841 D60 -2.34077 0.00122 0.00000 0.18987 0.18921 -2.15156 D61 -0.30580 -0.00011 0.00000 0.18311 0.18306 -0.12274 D62 -0.20964 0.00017 0.00000 0.08600 0.08662 -0.12302 D63 -1.97358 0.00090 0.00000 0.09092 0.09158 -1.88200 D64 1.74204 -0.00009 0.00000 0.05657 0.05702 1.79906 D65 1.61342 0.00034 0.00000 0.08341 0.08348 1.69690 D66 -0.15052 0.00107 0.00000 0.08833 0.08844 -0.06208 D67 -2.71808 0.00008 0.00000 0.05398 0.05387 -2.66421 D68 -1.99487 -0.00071 0.00000 0.04697 0.04719 -1.94767 D69 2.52438 0.00001 0.00000 0.05189 0.05215 2.57653 D70 -0.04318 -0.00098 0.00000 0.01754 0.01759 -0.02560 D71 -1.84864 -0.00019 0.00000 -0.05426 -0.05290 -1.90153 D72 1.30628 -0.00074 0.00000 -0.05706 -0.05603 1.25025 D73 2.74593 -0.00010 0.00000 -0.04235 -0.04186 2.70407 D74 -0.38234 -0.00065 0.00000 -0.04514 -0.04499 -0.42733 D75 0.04966 0.00080 0.00000 -0.01415 -0.01444 0.03522 D76 -3.07861 0.00025 0.00000 -0.01694 -0.01757 -3.09618 D77 2.00980 0.00171 0.00000 -0.03300 -0.03419 1.97561 D78 -1.14559 0.00119 0.00000 -0.03652 -0.03754 -1.18313 D79 0.02348 0.00082 0.00000 -0.01569 -0.01541 0.00807 D80 -3.13190 0.00030 0.00000 -0.01921 -0.01876 3.13252 D81 -2.58234 -0.00016 0.00000 -0.04961 -0.04969 -2.63204 D82 0.54545 -0.00069 0.00000 -0.05313 -0.05304 0.49241 D83 -0.03489 -0.00022 0.00000 0.00443 0.00485 -0.03004 D84 3.09612 0.00022 0.00000 0.00667 0.00735 3.10347 D85 0.00764 -0.00034 0.00000 0.00686 0.00638 0.01402 D86 -3.12313 0.00009 0.00000 0.00966 0.00906 -3.11406 Item Value Threshold Converged? Maximum Force 0.017127 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.364548 0.001800 NO RMS Displacement 0.081771 0.001200 NO Predicted change in Energy=-3.263915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505312 1.428835 0.753728 2 6 0 -0.265648 1.017059 0.255241 3 6 0 -0.903388 3.644046 0.070074 4 6 0 -1.844607 2.777045 0.639156 5 1 0 -2.124798 0.747550 1.354061 6 1 0 -2.740460 3.172866 1.138672 7 6 0 0.254518 1.662783 -0.974161 8 1 0 1.353526 1.473451 -1.099337 9 1 0 -0.247385 1.155866 -1.847374 10 6 0 -0.037179 3.156178 -1.039090 11 1 0 0.925398 3.736190 -1.060480 12 1 0 -0.566117 3.386279 -2.006130 13 1 0 -1.032233 4.737546 0.126548 14 1 0 0.119974 0.010993 0.487784 15 6 0 0.428767 3.442845 1.753427 16 1 0 -0.317125 3.879932 2.421654 17 6 0 0.872491 2.100419 1.779550 18 1 0 0.568383 1.340673 2.504701 19 6 0 1.554090 4.264867 1.231918 20 6 0 2.258978 2.097129 1.239193 21 8 0 2.631669 3.416054 0.909730 22 8 0 3.105151 1.239329 1.044914 23 8 0 1.731630 5.457587 1.044017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398147 0.000000 3 C 2.395174 2.709624 0.000000 4 C 1.394962 2.395423 1.400514 0.000000 5 H 1.099233 2.176346 3.395608 2.169895 0.000000 6 H 2.171501 3.398919 2.176867 1.099429 2.511491 7 C 2.477364 1.482890 2.521225 2.872403 3.452451 8 H 3.407168 2.159838 3.342554 3.866493 4.317967 9 H 2.902175 2.107271 3.209048 3.370782 3.733710 10 C 2.890212 2.510642 1.489490 2.495405 3.985827 11 H 3.810983 3.247058 2.151999 3.388458 4.905678 12 H 3.511479 3.288964 2.119155 3.000540 4.547885 13 H 3.400695 3.800821 1.102512 2.183182 4.315154 14 H 2.173144 1.102247 3.797476 3.396105 2.516337 15 C 2.965856 2.934487 2.156107 2.617846 3.734274 16 H 3.194001 3.590548 2.435010 2.593618 3.770842 17 C 2.675310 2.189189 2.908408 3.023399 3.315876 18 H 2.715491 2.420826 3.660470 3.371341 2.988141 19 C 4.199010 3.848844 2.788278 3.757142 5.091233 20 C 3.853852 2.916925 3.709495 4.202587 4.588252 21 O 4.592166 3.818112 3.640553 4.529744 5.471958 22 O 4.623535 3.469189 4.775077 5.198972 5.262109 23 O 5.176187 4.932502 3.343772 4.487615 6.095294 6 7 8 9 10 6 H 0.000000 7 C 3.964128 0.000000 8 H 4.965624 1.122201 0.000000 9 H 4.381801 1.127552 1.795365 0.000000 10 C 3.471406 1.523001 2.183864 2.167661 0.000000 11 H 4.311858 2.180951 2.303214 2.941546 1.124022 12 H 3.829242 2.169986 2.857659 2.258658 1.126005 13 H 2.527976 3.510193 4.224803 4.164227 2.202174 14 H 4.313140 2.209930 2.485837 2.626527 3.499746 15 C 3.239570 3.261705 3.587751 4.318937 2.845599 16 H 2.831702 4.095618 4.580350 5.064583 3.546680 17 C 3.822863 2.855931 2.985377 3.911634 3.144338 18 H 4.021369 3.507812 3.690958 4.431725 4.027557 19 C 4.432192 3.650549 3.642387 4.732149 2.986437 20 C 5.114851 3.017524 2.584094 4.085918 3.403600 21 O 5.382502 3.503405 3.073062 4.582469 3.314843 22 O 6.157802 3.518819 2.778636 4.428521 4.229849 23 O 5.022798 4.544826 4.539854 5.548103 3.572745 11 12 13 14 15 11 H 0.000000 12 H 1.800363 0.000000 13 H 2.498813 2.567392 0.000000 14 H 4.113747 4.252396 4.878357 0.000000 15 C 2.872414 3.889378 2.541162 3.670805 0.000000 16 H 3.699970 4.462170 2.552330 4.347367 1.092670 17 C 3.277853 4.249047 3.648949 2.569171 1.414101 18 H 4.310044 5.081258 4.444809 2.457046 2.236746 19 C 2.435126 3.968897 2.852075 4.550370 1.487966 20 C 3.123052 4.491680 4.363697 3.080896 2.329176 21 O 2.625943 4.327697 3.972894 4.252186 2.359092 22 O 3.926617 5.234164 5.495349 3.275742 3.538432 23 O 2.835864 4.344347 2.999857 5.707207 2.501979 16 17 18 19 20 16 H 0.000000 17 C 2.234760 0.000000 18 H 2.690513 1.093407 0.000000 19 C 2.250576 2.334376 3.338039 0.000000 20 C 3.348568 1.488067 2.243178 2.279475 0.000000 21 O 3.346114 2.362666 3.332910 1.409065 1.409612 22 O 4.536537 2.503185 2.928556 3.405090 1.220481 23 O 2.929893 3.542557 4.520589 1.220413 3.407179 21 22 23 21 O 0.000000 22 O 2.231724 0.000000 23 O 2.235165 4.436244 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 2.359115 -0.479723 -0.756268 2 6 0 1.507443 -1.300936 -0.011231 3 6 0 1.245253 1.382528 0.257728 4 6 0 2.240508 0.901633 -0.602298 5 1 0 2.992553 -0.899364 -1.550605 6 1 0 2.786407 1.587415 -1.265957 7 6 0 1.140169 -0.881188 1.362772 8 1 0 0.243031 -1.443943 1.733966 9 1 0 1.993350 -1.181998 2.035800 10 6 0 0.916518 0.619574 1.494018 11 1 0 -0.144205 0.825412 1.803732 12 1 0 1.569735 1.018304 2.319977 13 1 0 0.977687 2.451955 0.274096 14 1 0 1.437782 -2.377820 -0.235762 15 6 0 -0.331174 0.730963 -1.061035 16 1 0 0.021109 1.403213 -1.847104 17 6 0 -0.285845 -0.681770 -1.103614 18 1 0 0.056302 -1.285145 -1.948844 19 6 0 -1.490143 1.105317 -0.206230 20 6 0 -1.397307 -1.171952 -0.244127 21 8 0 -2.093700 -0.068019 0.288204 22 8 0 -1.821994 -2.272324 0.069552 23 8 0 -2.004428 2.159755 0.130045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220783 0.8660209 0.6665429 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.4283807025 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=899243. SCF Done: E(RAM1) = -0.494785842897E-01 A.U. after 16 cycles Convg = 0.4490D-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 0.001363188 -0.000169558 0.000439362 2 6 -0.001434978 -0.000273171 0.006020495 3 6 -0.001875982 -0.002454097 0.002284794 4 6 0.003098244 0.002231117 0.000070259 5 1 0.000011863 -0.000056854 0.000011548 6 1 -0.000080382 -0.000074927 -0.000250401 7 6 0.001358995 0.002064557 -0.004296728 8 1 0.000994698 0.000666261 0.002198409 9 1 0.000147199 -0.000084930 -0.000317311 10 6 0.001322545 0.000189366 -0.000363043 11 1 0.000232165 -0.000077247 0.000086233 12 1 0.000045446 -0.000102516 -0.000005692 13 1 -0.000944277 -0.000322758 0.000360037 14 1 0.000249694 0.000477621 -0.000373373 15 6 -0.000197072 -0.002028265 -0.001964159 16 1 0.000470293 0.000330211 0.000286796 17 6 -0.002933220 0.000901305 -0.001284292 18 1 -0.000589227 0.000111985 -0.001012462 19 6 0.000023917 -0.000674248 0.000044673 20 6 -0.000703942 -0.001114558 -0.000738309 21 8 -0.000222611 0.000704022 -0.000107531 22 8 -0.000249615 -0.000297268 -0.000520199 23 8 -0.000086939 0.000053953 -0.000569107 ------------------------------------------------------------------- Cartesian Forces: Max 0.006020495 RMS 0.001369055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005263647 RMS 0.000815417 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08488 -0.00227 0.00111 0.00635 0.00801 Eigenvalues --- 0.00875 0.01033 0.01444 0.01671 0.01909 Eigenvalues --- 0.02056 0.02450 0.02536 0.02768 0.02888 Eigenvalues --- 0.03061 0.03229 0.03415 0.03588 0.03704 Eigenvalues --- 0.03845 0.03858 0.04188 0.04396 0.04870 Eigenvalues --- 0.05297 0.06229 0.06660 0.07085 0.07576 Eigenvalues --- 0.08397 0.09527 0.09613 0.09942 0.10129 Eigenvalues --- 0.11413 0.13005 0.14976 0.15336 0.19712 Eigenvalues --- 0.20240 0.24836 0.27503 0.30146 0.30896 Eigenvalues --- 0.33245 0.34758 0.38204 0.38938 0.39790 Eigenvalues --- 0.39890 0.40132 0.40322 0.40562 0.40630 Eigenvalues --- 0.42292 0.43491 0.44724 0.47558 0.48604 Eigenvalues --- 0.65630 0.94422 0.95538 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 -0.68363 -0.51096 0.14062 0.13846 -0.13585 D30 D74 D29 R1 D65 1 0.12732 -0.11096 0.10650 0.10531 0.09452 RFO step: Lambda0=9.922499224D-05 Lambda=-4.34350400D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.11964481 RMS(Int)= 0.00561372 Iteration 2 RMS(Cart)= 0.00713962 RMS(Int)= 0.00208032 Iteration 3 RMS(Cart)= 0.00002701 RMS(Int)= 0.00208025 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00208025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64212 -0.00131 0.00000 -0.03127 -0.03282 2.60930 R2 2.63610 0.00047 0.00000 0.01942 0.01619 2.65228 R3 2.07725 0.00003 0.00000 0.00142 0.00142 2.07867 R4 2.80226 0.00320 0.00000 0.07444 0.07630 2.87856 R5 2.08294 -0.00043 0.00000 -0.00472 -0.00472 2.07822 R6 4.13697 -0.00526 0.00000 -0.10497 -0.10372 4.03325 R7 2.64659 -0.00280 0.00000 -0.05264 -0.05416 2.59243 R8 2.81473 0.00109 0.00000 -0.00787 -0.00757 2.80716 R9 2.08345 -0.00019 0.00000 0.00240 0.00240 2.08584 R10 4.07445 -0.00248 0.00000 0.05815 0.05725 4.13170 R11 2.07762 -0.00008 0.00000 0.00239 0.00239 2.08001 R12 2.12065 0.00062 0.00000 0.00348 0.00348 2.12413 R13 2.13076 0.00022 0.00000 -0.00252 -0.00252 2.12824 R14 2.87805 -0.00112 0.00000 -0.01018 -0.00757 2.87049 R15 2.12409 0.00016 0.00000 0.00394 0.00394 2.12804 R16 2.12784 -0.00004 0.00000 -0.00247 -0.00247 2.12537 R17 2.06485 -0.00001 0.00000 -0.00368 -0.00368 2.06117 R18 2.67226 -0.00260 0.00000 -0.02704 -0.02624 2.64603 R19 2.81185 -0.00028 0.00000 0.00774 0.00800 2.81985 R20 2.06624 -0.00059 0.00000 -0.00739 -0.00739 2.05885 R21 2.81204 -0.00044 0.00000 -0.00119 -0.00133 2.81071 R22 2.66275 -0.00020 0.00000 -0.00444 -0.00449 2.65825 R23 2.30625 0.00013 0.00000 0.00025 0.00025 2.30650 R24 2.66378 0.00056 0.00000 -0.00030 -0.00060 2.66319 R25 2.30637 0.00012 0.00000 0.00024 0.00024 2.30661 A1 2.06124 -0.00038 0.00000 -0.00551 -0.00548 2.05577 A2 2.10815 0.00011 0.00000 0.00958 0.00962 2.11777 A3 2.10226 0.00025 0.00000 -0.00616 -0.00657 2.09568 A4 2.06958 0.00057 0.00000 0.00073 0.00102 2.07060 A5 2.09878 0.00013 0.00000 0.02813 0.02590 2.12468 A6 1.63781 0.00034 0.00000 -0.04761 -0.04664 1.59117 A7 2.03716 -0.00034 0.00000 -0.00919 -0.00832 2.02884 A8 1.75118 -0.00141 0.00000 0.01415 0.01025 1.76143 A9 1.69401 0.00019 0.00000 -0.01197 -0.00911 1.68490 A10 2.08363 0.00117 0.00000 0.03740 0.03891 2.12254 A11 2.11139 -0.00052 0.00000 -0.04230 -0.04468 2.06672 A12 1.61102 0.00013 0.00000 0.03629 0.03712 1.64815 A13 2.01636 -0.00039 0.00000 0.01111 0.01239 2.02875 A14 1.76350 -0.00142 0.00000 -0.06572 -0.07016 1.69334 A15 1.69589 0.00060 0.00000 0.01009 0.01405 1.70994 A16 2.05808 0.00040 0.00000 0.01221 0.01195 2.07003 A17 2.10463 -0.00024 0.00000 -0.01446 -0.01466 2.08996 A18 2.10523 -0.00013 0.00000 0.00409 0.00418 2.10941 A19 1.94179 -0.00063 0.00000 -0.02850 -0.02809 1.91370 A20 1.86517 0.00043 0.00000 -0.00282 -0.00230 1.86287 A21 1.97702 -0.00051 0.00000 0.00092 -0.00063 1.97639 A22 1.84803 0.00048 0.00000 0.02645 0.02616 1.87419 A23 1.92650 0.00048 0.00000 0.00212 0.00179 1.92829 A24 1.89923 -0.00017 0.00000 0.00434 0.00530 1.90453 A25 1.98320 -0.00027 0.00000 -0.01107 -0.01375 1.96945 A26 1.92109 -0.00023 0.00000 -0.00693 -0.00637 1.91472 A27 1.87488 0.00052 0.00000 0.00889 0.00960 1.88448 A28 1.92067 0.00030 0.00000 -0.01477 -0.01522 1.90544 A29 1.90388 -0.00032 0.00000 0.01745 0.01926 1.92314 A30 1.85510 0.00001 0.00000 0.00877 0.00849 1.86359 A31 1.58917 0.00067 0.00000 -0.01133 -0.00940 1.57977 A32 1.87222 -0.00006 0.00000 -0.05086 -0.05686 1.81536 A33 1.71336 -0.00107 0.00000 0.02434 0.02654 1.73990 A34 2.19278 -0.00056 0.00000 0.00831 0.01013 2.20290 A35 2.10553 0.00023 0.00000 0.02685 0.02584 2.13138 A36 1.86880 0.00050 0.00000 -0.01321 -0.01454 1.85426 A37 1.86898 0.00097 0.00000 0.07668 0.07087 1.93985 A38 1.54412 -0.00019 0.00000 -0.03902 -0.03833 1.50580 A39 1.80335 -0.00177 0.00000 -0.16643 -0.16332 1.64003 A40 2.19519 -0.00031 0.00000 0.03428 0.03543 2.23062 A41 1.86268 0.00048 0.00000 0.01923 0.01989 1.88257 A42 2.09259 0.00029 0.00000 0.01101 0.00109 2.09368 A43 1.90256 -0.00028 0.00000 0.00866 0.00884 1.91140 A44 2.35166 0.00026 0.00000 0.00088 0.00050 2.35216 A45 2.02892 0.00003 0.00000 -0.00922 -0.00968 2.01924 A46 1.90620 -0.00041 0.00000 -0.00919 -0.00952 1.89668 A47 2.35370 0.00000 0.00000 0.00260 0.00259 2.35629 A48 2.02318 0.00042 0.00000 0.00699 0.00695 2.03013 A49 1.88389 -0.00029 0.00000 -0.00389 -0.00414 1.87975 D1 -0.62338 0.00071 0.00000 0.04244 0.04177 -0.58161 D2 2.94469 -0.00016 0.00000 -0.00645 -0.00862 2.93607 D3 1.19114 -0.00061 0.00000 0.03144 0.02710 1.21824 D4 2.68014 0.00079 0.00000 0.05756 0.05857 2.73871 D5 -0.03497 -0.00007 0.00000 0.00866 0.00818 -0.02679 D6 -1.78853 -0.00053 0.00000 0.04656 0.04391 -1.74462 D7 -0.03529 0.00027 0.00000 -0.01515 -0.01576 -0.05106 D8 -2.99125 0.00009 0.00000 -0.02676 -0.02531 -3.01655 D9 2.94494 0.00017 0.00000 -0.02869 -0.03078 2.91416 D10 -0.01101 -0.00001 0.00000 -0.04030 -0.04032 -0.05134 D11 2.85207 -0.00116 0.00000 -0.02287 -0.02295 2.82912 D12 -1.42157 -0.00067 0.00000 -0.00773 -0.00766 -1.42923 D13 0.66976 -0.00090 0.00000 -0.00367 -0.00301 0.66675 D14 -0.70111 -0.00022 0.00000 0.03328 0.03290 -0.66821 D15 1.30844 0.00027 0.00000 0.04843 0.04819 1.35663 D16 -2.88342 0.00004 0.00000 0.05248 0.05284 -2.83057 D17 1.10348 -0.00089 0.00000 0.02449 0.02546 1.12894 D18 3.11304 -0.00040 0.00000 0.03964 0.04074 -3.12941 D19 -1.07882 -0.00063 0.00000 0.04369 0.04540 -1.03342 D20 -0.92906 0.00015 0.00000 -0.15114 -0.15534 -1.08439 D21 1.28976 -0.00006 0.00000 -0.11361 -0.11736 1.17240 D22 -2.89199 0.00000 0.00000 -0.13032 -0.12772 -3.01971 D23 1.16486 0.00057 0.00000 -0.15967 -0.16391 1.00094 D24 -2.89951 0.00036 0.00000 -0.12214 -0.12594 -3.02545 D25 -0.79808 0.00042 0.00000 -0.13884 -0.13630 -0.93438 D26 -3.04330 -0.00008 0.00000 -0.16916 -0.17271 3.06718 D27 -0.82449 -0.00028 0.00000 -0.13163 -0.13473 -0.95922 D28 1.27695 -0.00022 0.00000 -0.14833 -0.14509 1.13186 D29 0.62012 -0.00065 0.00000 -0.02124 -0.02061 0.59951 D30 -2.70718 -0.00048 0.00000 -0.01169 -0.01303 -2.72021 D31 -2.93716 0.00001 0.00000 -0.00123 0.00076 -2.93640 D32 0.01872 0.00018 0.00000 0.00832 0.00834 0.02706 D33 -1.19574 0.00072 0.00000 0.02688 0.03159 -1.16415 D34 1.76014 0.00089 0.00000 0.03643 0.03917 1.79931 D35 -0.52125 0.00066 0.00000 0.06144 0.06156 -0.45969 D36 -2.68423 0.00064 0.00000 0.09437 0.09585 -2.58839 D37 1.58628 0.00046 0.00000 0.08267 0.08379 1.67008 D38 3.01414 0.00010 0.00000 0.05536 0.05401 3.06815 D39 0.85116 0.00007 0.00000 0.08828 0.08829 0.93945 D40 -1.16151 -0.00011 0.00000 0.07658 0.07624 -1.08527 D41 1.20709 0.00029 0.00000 0.07560 0.07204 1.27913 D42 -0.95589 0.00027 0.00000 0.10852 0.10632 -0.84957 D43 -2.96856 0.00009 0.00000 0.09682 0.09427 -2.87429 D44 -1.09188 0.00000 0.00000 -0.15272 -0.15170 -1.24358 D45 1.14253 -0.00035 0.00000 -0.16193 -0.15770 0.98484 D46 3.07651 -0.00024 0.00000 -0.18061 -0.17923 2.89728 D47 3.08746 -0.00102 0.00000 -0.18975 -0.18822 2.89925 D48 -0.96131 -0.00136 0.00000 -0.19896 -0.19422 -1.15553 D49 0.97267 -0.00125 0.00000 -0.21764 -0.21575 0.75691 D50 1.03067 -0.00043 0.00000 -0.18816 -0.18817 0.84250 D51 -3.01811 -0.00078 0.00000 -0.19737 -0.19417 3.07091 D52 -1.08413 -0.00067 0.00000 -0.21605 -0.21570 -1.29983 D53 -0.10335 0.00014 0.00000 -0.04626 -0.04631 -0.14966 D54 2.05986 -0.00012 0.00000 -0.07492 -0.07561 1.98426 D55 -2.19450 -0.00012 0.00000 -0.06263 -0.06302 -2.25751 D56 -2.29387 0.00099 0.00000 -0.01075 -0.01015 -2.30403 D57 -0.13066 0.00072 0.00000 -0.03941 -0.03944 -0.17011 D58 1.89816 0.00072 0.00000 -0.02712 -0.02685 1.87131 D59 1.96841 0.00024 0.00000 -0.04628 -0.04601 1.92240 D60 -2.15156 -0.00002 0.00000 -0.07494 -0.07530 -2.22686 D61 -0.12274 -0.00002 0.00000 -0.06265 -0.06271 -0.18545 D62 -0.12302 0.00012 0.00000 0.17324 0.17438 0.05136 D63 -1.88200 -0.00027 0.00000 0.14828 0.14902 -1.73298 D64 1.79906 -0.00126 0.00000 0.02642 0.02709 1.82615 D65 1.69690 0.00068 0.00000 0.12071 0.12073 1.81763 D66 -0.06208 0.00030 0.00000 0.09575 0.09537 0.03329 D67 -2.66421 -0.00070 0.00000 -0.02612 -0.02656 -2.69077 D68 -1.94767 0.00114 0.00000 0.17150 0.17208 -1.77559 D69 2.57653 0.00076 0.00000 0.14654 0.14672 2.72325 D70 -0.02560 -0.00024 0.00000 0.02468 0.02479 -0.00080 D71 -1.90153 0.00054 0.00000 0.00677 0.01188 -1.88965 D72 1.25025 -0.00002 0.00000 -0.03456 -0.03043 1.21982 D73 2.70407 0.00035 0.00000 -0.00031 0.00047 2.70453 D74 -0.42733 -0.00021 0.00000 -0.04163 -0.04185 -0.46918 D75 0.03522 0.00020 0.00000 -0.04243 -0.04352 -0.00831 D76 -3.09618 -0.00037 0.00000 -0.08376 -0.08584 3.10117 D77 1.97561 0.00070 0.00000 0.02278 0.01878 1.99439 D78 -1.18313 0.00086 0.00000 0.05446 0.05119 -1.13194 D79 0.00807 0.00019 0.00000 0.00088 0.00153 0.00961 D80 3.13252 0.00034 0.00000 0.03256 0.03394 -3.11673 D81 -2.63204 -0.00050 0.00000 -0.12078 -0.12115 -2.75319 D82 0.49241 -0.00035 0.00000 -0.08910 -0.08874 0.40367 D83 -0.03004 -0.00006 0.00000 0.04266 0.04437 0.01432 D84 3.10347 0.00039 0.00000 0.07543 0.07774 -3.10197 D85 0.01402 -0.00007 0.00000 -0.02735 -0.02871 -0.01469 D86 -3.11406 -0.00018 0.00000 -0.05231 -0.05426 3.11486 Item Value Threshold Converged? Maximum Force 0.005264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.525778 0.001800 NO RMS Displacement 0.121399 0.001200 NO Predicted change in Energy=-3.951460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430731 1.372790 0.775188 2 6 0 -0.186178 1.038363 0.279403 3 6 0 -0.985109 3.615645 0.092177 4 6 0 -1.850164 2.705870 0.645329 5 1 0 -2.004587 0.672769 1.400188 6 1 0 -2.781133 3.035288 1.131449 7 6 0 0.323318 1.759992 -0.961568 8 1 0 1.436481 1.628203 -1.045081 9 1 0 -0.143678 1.247768 -1.849208 10 6 0 -0.040944 3.234403 -0.989429 11 1 0 0.898938 3.849201 -0.907173 12 1 0 -0.516293 3.498232 -1.974001 13 1 0 -1.231785 4.688775 0.168808 14 1 0 0.288037 0.073230 0.509796 15 6 0 0.444801 3.514544 1.743080 16 1 0 -0.252154 4.046058 2.392253 17 6 0 0.776794 2.156510 1.821376 18 1 0 0.381662 1.411080 2.510728 19 6 0 1.611421 4.193360 1.106786 20 6 0 2.135070 1.984639 1.240174 21 8 0 2.612634 3.245148 0.828872 22 8 0 2.875649 1.034645 1.042863 23 8 0 1.858275 5.339010 0.765787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380781 0.000000 3 C 2.386521 2.704760 0.000000 4 C 1.403528 2.383974 1.371855 0.000000 5 H 1.099984 2.167125 3.377980 2.174203 0.000000 6 H 2.171268 3.383413 2.154669 1.100696 2.501347 7 C 2.498587 1.523267 2.503160 2.863709 3.489855 8 H 3.405807 2.176049 3.332774 3.849790 4.328180 9 H 2.925678 2.139308 3.175504 3.355722 3.788427 10 C 2.917359 2.540397 1.485485 2.495006 4.015985 11 H 3.793456 3.238248 2.145434 3.357831 4.883042 12 H 3.593291 3.352277 2.121949 3.044329 4.645795 13 H 3.376838 3.798820 1.103780 2.131050 4.271045 14 H 2.171049 1.099747 3.787349 3.394270 2.531476 15 C 3.006916 2.944819 2.186400 2.669433 3.767329 16 H 3.339207 3.676237 2.452107 2.720566 3.928651 17 C 2.565520 2.134303 2.867666 2.930152 3.180404 18 H 2.509648 2.332418 3.546486 3.183904 2.733604 19 C 4.161762 3.724236 2.846956 3.795805 5.055311 20 C 3.647672 2.684532 3.703188 4.093422 4.345500 21 O 4.456164 3.606267 3.691035 4.499007 5.316227 22 O 4.327921 3.155577 4.740340 5.028353 4.906663 23 O 5.152529 4.786640 3.392429 4.549775 6.090811 6 7 8 9 10 6 H 0.000000 7 C 3.955340 0.000000 8 H 4.950296 1.124043 0.000000 9 H 4.362993 1.126216 1.813353 0.000000 10 C 3.470793 1.518997 2.183062 2.167139 0.000000 11 H 4.285016 2.167739 2.289280 2.956675 1.126109 12 H 3.871387 2.179781 2.858886 2.284514 1.124698 13 H 2.461945 3.503408 4.237956 4.134839 2.207898 14 H 4.310457 2.238598 2.480827 2.670358 3.514102 15 C 3.318196 3.226195 3.509352 4.288253 2.789450 16 H 3.001169 4.099437 4.529104 5.082537 3.484130 17 C 3.729221 2.847393 2.988456 3.891820 3.119482 18 H 3.813624 3.490270 3.715315 4.394507 3.969156 19 C 4.542716 3.443629 3.352785 4.527117 2.836199 20 C 5.028393 2.860172 2.416085 3.908958 3.356796 21 O 5.406321 3.263790 2.740355 4.331153 3.216800 22 O 6.000800 3.325397 2.604425 4.186386 4.180390 23 O 5.192779 4.260191 4.150572 5.252074 3.334245 11 12 13 14 15 11 H 0.000000 12 H 1.806705 0.000000 13 H 2.530337 2.553616 0.000000 14 H 4.079087 4.306603 4.871282 0.000000 15 C 2.709627 3.839357 2.582265 3.658990 0.000000 16 H 3.499997 4.408408 2.513259 4.429313 1.090724 17 C 3.213269 4.228141 3.630115 2.509817 1.400216 18 H 4.230137 5.027457 4.339480 2.408804 2.240052 19 C 2.163819 3.808100 3.034644 4.368434 1.492201 20 C 3.100922 4.433014 4.449258 2.756532 2.334638 21 O 2.513062 4.208364 4.159243 3.945455 2.368090 22 O 3.953701 5.164882 5.566656 2.811443 3.542489 23 O 2.436936 4.066139 3.213669 5.500874 2.506329 16 17 18 19 20 16 H 0.000000 17 C 2.225989 0.000000 18 H 2.712724 1.089497 0.000000 19 C 2.268708 2.314303 3.350290 0.000000 20 C 3.357912 1.487363 2.240026 2.273862 0.000000 21 O 3.360451 2.353827 3.342107 1.406687 1.409297 22 O 4.546715 2.503968 2.918270 3.402916 1.220605 23 O 2.961592 3.523092 4.544650 1.220546 3.399039 21 22 23 21 O 0.000000 22 O 2.236357 0.000000 23 O 2.226499 4.431634 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 2.298867 -0.643769 -0.611421 2 6 0 1.359912 -1.304354 0.155747 3 6 0 1.320098 1.400049 0.137112 4 6 0 2.291002 0.759578 -0.590301 5 1 0 2.918815 -1.180551 -1.344563 6 1 0 2.943765 1.319761 -1.277052 7 6 0 0.923290 -0.678592 1.474127 8 1 0 -0.046014 -1.139220 1.808409 9 1 0 1.705821 -0.950550 2.237047 10 6 0 0.797936 0.833747 1.407275 11 1 0 -0.283331 1.121255 1.535029 12 1 0 1.362456 1.307927 2.256637 13 1 0 1.191249 2.487450 -0.001762 14 1 0 1.179037 -2.383581 0.046217 15 6 0 -0.319711 0.734000 -1.146535 16 1 0 0.018026 1.400981 -1.940732 17 6 0 -0.212168 -0.662048 -1.137023 18 1 0 0.243348 -1.301931 -1.892045 19 6 0 -1.478399 1.069311 -0.268086 20 6 0 -1.289700 -1.196700 -0.262197 21 8 0 -2.043873 -0.115714 0.236614 22 8 0 -1.630819 -2.309652 0.105027 23 8 0 -1.997801 2.106757 0.110938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241306 0.9140388 0.6962887 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 473.4915864974 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=899243. SCF Done: E(RAM1) = -0.450812123390E-01 A.U. after 16 cycles Convg = 0.2865D-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 -0.010406695 0.000992452 0.000750657 2 6 0.009425638 0.006377430 -0.026758651 3 6 0.001529094 0.018585866 -0.009607557 4 6 -0.012701022 -0.013296057 0.009192727 5 1 -0.000298701 -0.000127264 -0.000511355 6 1 0.000162351 -0.000215359 0.000639047 7 6 -0.007076129 -0.012666663 0.013926606 8 1 -0.001680659 0.000159679 -0.000584809 9 1 0.001316510 -0.000315326 0.001336212 10 6 0.002564971 -0.002106859 0.000856280 11 1 -0.002259494 0.000414886 -0.007025086 12 1 0.000187753 -0.001021233 -0.000110517 13 1 0.002632488 0.001538607 -0.001273577 14 1 0.000039832 -0.001581206 -0.002270279 15 6 0.004927365 -0.001416761 0.001016625 16 1 -0.000001065 0.001541103 -0.001164599 17 6 0.007257656 -0.005183651 0.006081898 18 1 0.000493014 0.001149300 0.006549406 19 6 -0.002779565 0.005528377 0.003919321 20 6 0.003511192 0.001607851 0.001535136 21 8 0.001798971 -0.002682445 0.000219774 22 8 0.000653663 0.000117148 0.001079749 23 8 0.000702831 0.002600124 0.002202992 ------------------------------------------------------------------- Cartesian Forces: Max 0.026758651 RMS 0.006142512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017937666 RMS 0.003366625 Search for a saddle point. Step number 16 out of a maximum of 138 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 --- -0.08623 0.00000 0.00196 0.00654 0.00848 Eigenvalues --- 0.00940 0.01056 0.01451 0.01699 0.01903 Eigenvalues --- 0.02054 0.02484 0.02618 0.02758 0.03004 Eigenvalues --- 0.03158 0.03269 0.03419 0.03564 0.03688 Eigenvalues --- 0.03820 0.03947 0.04182 0.04375 0.04880 Eigenvalues --- 0.05320 0.06228 0.06663 0.07103 0.07755 Eigenvalues --- 0.08364 0.09504 0.09927 0.10074 0.10486 Eigenvalues --- 0.11397 0.12988 0.14989 0.15235 0.19764 Eigenvalues --- 0.20289 0.25329 0.27533 0.30245 0.30950 Eigenvalues --- 0.33470 0.34827 0.38334 0.38950 0.39791 Eigenvalues --- 0.39891 0.40137 0.40338 0.40574 0.40630 Eigenvalues --- 0.42290 0.43566 0.44941 0.47633 0.48602 Eigenvalues --- 0.65950 0.94431 0.95540 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 -0.68162 -0.49890 0.14300 0.13822 -0.13297 D30 D29 D74 R1 D4 1 0.12825 0.10845 -0.10316 0.10237 -0.09719 RFO step: Lambda0=1.016576463D-03 Lambda=-1.06394578D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04944889 RMS(Int)= 0.00126642 Iteration 2 RMS(Cart)= 0.00142660 RMS(Int)= 0.00063391 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00063391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60930 0.01017 0.00000 0.03742 0.03719 2.64648 R2 2.65228 -0.00294 0.00000 -0.01666 -0.01715 2.63513 R3 2.07867 -0.00005 0.00000 -0.00216 -0.00216 2.07651 R4 2.87856 -0.01661 0.00000 -0.07383 -0.07352 2.80504 R5 2.07822 0.00093 0.00000 0.00465 0.00465 2.08287 R6 4.03325 0.01672 0.00000 0.02832 0.02854 4.06179 R7 2.59243 0.01794 0.00000 0.05670 0.05647 2.64890 R8 2.80716 0.00512 0.00000 0.00788 0.00756 2.81471 R9 2.08584 0.00082 0.00000 -0.00221 -0.00221 2.08363 R10 4.13170 0.01112 0.00000 -0.04451 -0.04442 4.08728 R11 2.08001 0.00008 0.00000 -0.00259 -0.00259 2.07742 R12 2.12413 -0.00164 0.00000 -0.00109 -0.00109 2.12305 R13 2.12824 -0.00146 0.00000 -0.00028 -0.00028 2.12796 R14 2.87049 0.00428 0.00000 0.00733 0.00731 2.87779 R15 2.12804 -0.00217 0.00000 -0.00551 -0.00551 2.12253 R16 2.12537 -0.00022 0.00000 0.00029 0.00029 2.12566 R17 2.06117 0.00006 0.00000 0.00475 0.00475 2.06592 R18 2.64603 0.00844 0.00000 0.02570 0.02658 2.67261 R19 2.81985 -0.00046 0.00000 -0.00936 -0.00889 2.81096 R20 2.05885 0.00318 0.00000 0.00629 0.00629 2.06514 R21 2.81071 0.00256 0.00000 0.00287 0.00262 2.81333 R22 2.65825 0.00311 0.00000 0.00999 0.00990 2.66816 R23 2.30650 0.00197 0.00000 0.00109 0.00109 2.30759 R24 2.66319 0.00006 0.00000 -0.00097 -0.00151 2.66168 R25 2.30661 0.00013 0.00000 0.00018 0.00018 2.30679 A1 2.05577 0.00087 0.00000 -0.00712 -0.00730 2.04847 A2 2.11777 -0.00038 0.00000 -0.00429 -0.00416 2.11361 A3 2.09568 -0.00044 0.00000 0.01268 0.01272 2.10841 A4 2.07060 0.00068 0.00000 0.00263 0.00202 2.07263 A5 2.12468 -0.00076 0.00000 -0.00885 -0.00904 2.11564 A6 1.59117 -0.00119 0.00000 0.01471 0.01466 1.60583 A7 2.02884 -0.00094 0.00000 -0.00766 -0.00774 2.02110 A8 1.76143 0.00476 0.00000 0.03203 0.03192 1.79335 A9 1.68490 -0.00062 0.00000 -0.00826 -0.00806 1.67684 A10 2.12254 -0.00389 0.00000 -0.03199 -0.03193 2.09061 A11 2.06672 0.00149 0.00000 0.01718 0.01679 2.08351 A12 1.64815 -0.00165 0.00000 -0.01027 -0.00972 1.63843 A13 2.02875 0.00197 0.00000 0.00253 0.00228 2.03102 A14 1.69334 0.00329 0.00000 0.02785 0.02729 1.72063 A15 1.70994 -0.00057 0.00000 0.01474 0.01476 1.72470 A16 2.07003 -0.00221 0.00000 -0.00288 -0.00308 2.06695 A17 2.08996 0.00094 0.00000 0.01241 0.01251 2.10247 A18 2.10941 0.00141 0.00000 -0.00748 -0.00748 2.10193 A19 1.91370 -0.00015 0.00000 0.00900 0.00919 1.92289 A20 1.86287 -0.00282 0.00000 -0.00380 -0.00382 1.85905 A21 1.97639 0.00459 0.00000 0.00880 0.00856 1.98495 A22 1.87419 0.00029 0.00000 -0.00478 -0.00483 1.86936 A23 1.92829 -0.00228 0.00000 -0.00570 -0.00580 1.92249 A24 1.90453 0.00017 0.00000 -0.00427 -0.00413 1.90041 A25 1.96945 -0.00156 0.00000 0.00348 0.00252 1.97196 A26 1.91472 0.00281 0.00000 0.01692 0.01702 1.93174 A27 1.88448 0.00048 0.00000 -0.00118 -0.00077 1.88371 A28 1.90544 -0.00042 0.00000 0.00424 0.00433 1.90978 A29 1.92314 0.00066 0.00000 -0.00612 -0.00584 1.91730 A30 1.86359 -0.00198 0.00000 -0.01858 -0.01870 1.84489 A31 1.57977 -0.00246 0.00000 -0.02161 -0.02130 1.55848 A32 1.81536 0.00089 0.00000 0.05024 0.04955 1.86491 A33 1.73990 0.00423 0.00000 0.03876 0.03744 1.77733 A34 2.20290 0.00208 0.00000 0.01103 0.01034 2.21325 A35 2.13138 -0.00355 0.00000 -0.05625 -0.05600 2.07537 A36 1.85426 0.00041 0.00000 0.01525 0.01354 1.86780 A37 1.93985 -0.00345 0.00000 -0.05675 -0.05596 1.88389 A38 1.50580 0.00151 0.00000 0.06817 0.06655 1.57235 A39 1.64003 0.00541 0.00000 0.06089 0.05994 1.69997 A40 2.23062 0.00052 0.00000 -0.03997 -0.03922 2.19140 A41 1.88257 -0.00209 0.00000 -0.01799 -0.01702 1.86554 A42 2.09368 0.00035 0.00000 0.03122 0.02672 2.12040 A43 1.91140 -0.00031 0.00000 -0.01042 -0.00980 1.90161 A44 2.35216 -0.00082 0.00000 0.00136 0.00076 2.35292 A45 2.01924 0.00116 0.00000 0.01000 0.00940 2.02864 A46 1.89668 0.00068 0.00000 0.00739 0.00710 1.90378 A47 2.35629 -0.00023 0.00000 -0.00426 -0.00414 2.35215 A48 2.03013 -0.00044 0.00000 -0.00302 -0.00289 2.02724 A49 1.87975 0.00130 0.00000 0.00611 0.00592 1.88567 D1 -0.58161 -0.00257 0.00000 -0.04280 -0.04297 -0.62458 D2 2.93607 0.00076 0.00000 0.00119 0.00112 2.93720 D3 1.21824 0.00233 0.00000 0.00271 0.00256 1.22080 D4 2.73871 -0.00289 0.00000 -0.05222 -0.05239 2.68631 D5 -0.02679 0.00044 0.00000 -0.00822 -0.00830 -0.03510 D6 -1.74462 0.00201 0.00000 -0.00671 -0.00687 -1.75149 D7 -0.05106 0.00056 0.00000 0.02190 0.02157 -0.02948 D8 -3.01655 -0.00049 0.00000 0.00977 0.00949 -3.00707 D9 2.91416 0.00088 0.00000 0.02942 0.02918 2.94334 D10 -0.05134 -0.00017 0.00000 0.01728 0.01709 -0.03424 D11 2.82912 0.00246 0.00000 0.01347 0.01365 2.84276 D12 -1.42923 0.00119 0.00000 0.01036 0.01053 -1.41870 D13 0.66675 0.00225 0.00000 0.00776 0.00793 0.67468 D14 -0.66821 -0.00068 0.00000 -0.02856 -0.02853 -0.69674 D15 1.35663 -0.00195 0.00000 -0.03167 -0.03165 1.32498 D16 -2.83057 -0.00089 0.00000 -0.03427 -0.03425 -2.86482 D17 1.12894 0.00093 0.00000 -0.02288 -0.02287 1.10607 D18 -3.12941 -0.00034 0.00000 -0.02599 -0.02598 3.12780 D19 -1.03342 0.00072 0.00000 -0.02859 -0.02859 -1.06201 D20 -1.08439 -0.00239 0.00000 -0.00991 -0.01032 -1.09471 D21 1.17240 -0.00195 0.00000 -0.03651 -0.03804 1.13435 D22 -3.01971 -0.00172 0.00000 -0.00444 -0.00333 -3.02304 D23 1.00094 -0.00134 0.00000 0.00047 0.00040 1.00134 D24 -3.02545 -0.00090 0.00000 -0.02614 -0.02733 -3.05278 D25 -0.93438 -0.00067 0.00000 0.00594 0.00739 -0.92699 D26 3.06718 -0.00139 0.00000 -0.00235 -0.00251 3.06466 D27 -0.95922 -0.00095 0.00000 -0.02895 -0.03024 -0.98946 D28 1.13186 -0.00072 0.00000 0.00312 0.00447 1.13633 D29 0.59951 -0.00068 0.00000 0.01535 0.01526 0.61477 D30 -2.72021 0.00032 0.00000 0.02971 0.02943 -2.69078 D31 -2.93640 -0.00145 0.00000 -0.01927 -0.01931 -2.95571 D32 0.02706 -0.00045 0.00000 -0.00491 -0.00514 0.02193 D33 -1.16415 -0.00277 0.00000 -0.00486 -0.00464 -1.16879 D34 1.79931 -0.00176 0.00000 0.00950 0.00954 1.80885 D35 -0.45969 -0.00153 0.00000 -0.05426 -0.05402 -0.51371 D36 -2.58839 -0.00194 0.00000 -0.07426 -0.07393 -2.66232 D37 1.67008 -0.00136 0.00000 -0.06056 -0.06032 1.60976 D38 3.06815 -0.00071 0.00000 -0.02370 -0.02387 3.04428 D39 0.93945 -0.00113 0.00000 -0.04370 -0.04378 0.89567 D40 -1.08527 -0.00054 0.00000 -0.03000 -0.03016 -1.11543 D41 1.27913 -0.00227 0.00000 -0.05591 -0.05613 1.22300 D42 -0.84957 -0.00268 0.00000 -0.07591 -0.07604 -0.92561 D43 -2.87429 -0.00210 0.00000 -0.06222 -0.06242 -2.93672 D44 -1.24358 -0.00085 0.00000 -0.01648 -0.01609 -1.25967 D45 0.98484 0.00073 0.00000 -0.00160 -0.00195 0.98288 D46 2.89728 0.00278 0.00000 0.04083 0.04176 2.93904 D47 2.89925 0.00289 0.00000 0.01347 0.01395 2.91320 D48 -1.15553 0.00446 0.00000 0.02834 0.02809 -1.12744 D49 0.75691 0.00652 0.00000 0.07077 0.07180 0.82872 D50 0.84250 0.00025 0.00000 0.00149 0.00155 0.84405 D51 3.07091 0.00182 0.00000 0.01637 0.01569 3.08660 D52 -1.29983 0.00388 0.00000 0.05880 0.05940 -1.24043 D53 -0.14966 0.00063 0.00000 0.04207 0.04230 -0.10736 D54 1.98426 0.00286 0.00000 0.06912 0.06913 2.05338 D55 -2.25751 0.00060 0.00000 0.04556 0.04572 -2.21179 D56 -2.30403 -0.00080 0.00000 0.02817 0.02837 -2.27566 D57 -0.17011 0.00143 0.00000 0.05521 0.05519 -0.11491 D58 1.87131 -0.00083 0.00000 0.03166 0.03179 1.90310 D59 1.92240 0.00009 0.00000 0.03994 0.04006 1.96247 D60 -2.22686 0.00232 0.00000 0.06698 0.06689 -2.15998 D61 -0.18545 0.00006 0.00000 0.04343 0.04348 -0.14197 D62 0.05136 0.00038 0.00000 0.00341 0.00379 0.05515 D63 -1.73298 0.00103 0.00000 -0.01870 -0.01827 -1.75125 D64 1.82615 0.00421 0.00000 0.04176 0.04194 1.86809 D65 1.81763 -0.00128 0.00000 0.01966 0.02050 1.83813 D66 0.03329 -0.00064 0.00000 -0.00245 -0.00156 0.03173 D67 -2.69077 0.00254 0.00000 0.05801 0.05866 -2.63211 D68 -1.77559 -0.00471 0.00000 -0.06249 -0.06240 -1.83799 D69 2.72325 -0.00406 0.00000 -0.08460 -0.08445 2.63880 D70 -0.00080 -0.00088 0.00000 -0.02414 -0.02424 -0.02504 D71 -1.88965 -0.00172 0.00000 -0.03867 -0.03906 -1.92871 D72 1.21982 -0.00017 0.00000 0.00072 -0.00004 1.21979 D73 2.70453 -0.00063 0.00000 -0.02403 -0.02236 2.68217 D74 -0.46918 0.00091 0.00000 0.01537 0.01666 -0.45252 D75 -0.00831 0.00088 0.00000 0.03356 0.03357 0.02527 D76 3.10117 0.00242 0.00000 0.07295 0.07260 -3.10942 D77 1.99439 -0.00146 0.00000 -0.03397 -0.03399 1.96041 D78 -1.13194 -0.00276 0.00000 -0.04298 -0.04334 -1.17528 D79 0.00961 0.00063 0.00000 0.00754 0.00741 0.01702 D80 -3.11673 -0.00067 0.00000 -0.00147 -0.00194 -3.11866 D81 -2.75319 0.00340 0.00000 0.08128 0.08270 -2.67048 D82 0.40367 0.00211 0.00000 0.07228 0.07335 0.47702 D83 0.01432 -0.00047 0.00000 -0.02892 -0.02887 -0.01455 D84 -3.10197 -0.00165 0.00000 -0.05987 -0.05964 3.12158 D85 -0.01469 -0.00009 0.00000 0.01353 0.01355 -0.00115 D86 3.11486 0.00094 0.00000 0.02060 0.02091 3.13577 Item Value Threshold Converged? Maximum Force 0.017938 0.000450 NO RMS Force 0.003367 0.000300 NO Maximum Displacement 0.247818 0.001800 NO RMS Displacement 0.049114 0.001200 NO Predicted change in Energy=-5.619222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453064 1.381318 0.757881 2 6 0 -0.190557 1.052355 0.248817 3 6 0 -0.971640 3.638149 0.090553 4 6 0 -1.858176 2.711805 0.656956 5 1 0 -2.029210 0.661483 1.355669 6 1 0 -2.780018 3.052603 1.149478 7 6 0 0.288673 1.744063 -0.973972 8 1 0 1.400051 1.618332 -1.079856 9 1 0 -0.188918 1.217782 -1.847449 10 6 0 -0.079624 3.220772 -1.026883 11 1 0 0.857826 3.839331 -1.038313 12 1 0 -0.606569 3.448640 -1.994194 13 1 0 -1.196597 4.715235 0.161450 14 1 0 0.274023 0.075556 0.460678 15 6 0 0.451411 3.489184 1.712541 16 1 0 -0.242569 4.038896 2.353929 17 6 0 0.806770 2.124669 1.822165 18 1 0 0.407683 1.421086 2.556989 19 6 0 1.629888 4.202170 1.150858 20 6 0 2.192656 1.994916 1.294096 21 8 0 2.656150 3.265369 0.900403 22 8 0 2.968332 1.065965 1.134456 23 8 0 1.883802 5.365844 0.881544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400459 0.000000 3 C 2.402162 2.705821 0.000000 4 C 1.394452 2.387740 1.401740 0.000000 5 H 1.098843 2.181409 3.402868 2.172848 0.000000 6 H 2.169642 3.393743 2.175872 1.099324 2.514693 7 C 2.482850 1.484363 2.511805 2.864509 3.460027 8 H 3.402016 2.148426 3.327827 3.850746 4.313603 9 H 2.900439 2.102783 3.197918 3.360144 3.735786 10 C 2.907801 2.518282 1.489483 2.501521 4.003423 11 H 3.822087 3.243924 2.159110 3.394396 4.915775 12 H 3.544614 3.308526 2.124938 3.022920 4.584074 13 H 3.396544 3.799532 1.102609 2.167245 4.307239 14 H 2.185446 1.102206 3.792195 3.396264 2.539528 15 C 2.996915 2.914232 2.162894 2.655705 3.778456 16 H 3.327970 3.654262 2.411434 2.692782 3.949117 17 C 2.606170 2.149406 2.907206 2.967217 3.225107 18 H 2.588580 2.412781 3.591825 3.226483 2.821101 19 C 4.197169 3.748204 2.865364 3.825143 5.095822 20 C 3.735679 2.767803 3.763177 4.162825 4.427864 21 O 4.522786 3.664114 3.735730 4.554650 5.379599 22 O 4.448594 3.280719 4.819672 5.121716 5.018761 23 O 5.198693 4.827991 3.429890 4.593122 6.137383 6 7 8 9 10 6 H 0.000000 7 C 3.954514 0.000000 8 H 4.949751 1.123468 0.000000 9 H 4.365997 1.126067 1.809548 0.000000 10 C 3.472312 1.522863 2.181756 2.167312 0.000000 11 H 4.317323 2.172148 2.286607 2.936477 1.123192 12 H 3.842317 2.178967 2.865758 2.274356 1.124849 13 H 2.499554 3.510424 4.227793 4.157315 2.212054 14 H 4.320234 2.200534 2.453842 2.616571 3.497183 15 C 3.309045 3.207692 3.492490 4.271162 2.803300 16 H 2.976932 4.077181 4.510899 5.060942 3.482208 17 C 3.765451 2.869089 3.005010 3.908952 3.178713 18 H 3.847645 3.547698 3.774962 4.449307 4.039861 19 C 4.557278 3.515118 3.421276 4.604832 2.937368 20 C 5.085971 2.971904 2.530946 4.018101 3.471733 21 O 5.446029 3.381213 2.865648 4.453955 3.346772 22 O 6.081980 3.476472 2.769078 4.345461 4.313307 23 O 5.212878 4.370890 4.257341 5.380520 3.478286 11 12 13 14 15 11 H 0.000000 12 H 1.791871 0.000000 13 H 2.535211 2.568890 0.000000 14 H 4.093141 4.263747 4.876360 0.000000 15 C 2.802673 3.854978 2.573911 3.640259 0.000000 16 H 3.571835 4.403076 2.484868 4.422593 1.093238 17 C 3.335417 4.279606 3.671851 2.517208 1.414284 18 H 4.356229 5.084580 4.377641 2.494561 2.234286 19 C 2.349511 3.932035 3.038286 4.398143 1.487497 20 C 3.259413 4.556516 4.491109 2.838957 2.332353 21 O 2.705923 4.365503 4.182323 4.005345 2.360199 22 O 4.106911 5.314651 5.622326 2.948590 3.541337 23 O 2.658706 4.259988 3.229658 5.545779 2.502829 16 17 18 19 20 16 H 0.000000 17 C 2.246809 0.000000 18 H 2.704994 1.092825 0.000000 19 C 2.231622 2.333278 3.347450 0.000000 20 C 3.351331 1.488748 2.260598 2.282367 0.000000 21 O 3.333715 2.360306 3.346828 1.411927 1.408500 22 O 4.542611 2.503227 2.950700 3.409909 1.220700 23 O 2.906917 3.542595 4.532898 1.221122 3.410095 21 22 23 21 O 0.000000 22 O 2.233745 0.000000 23 O 2.238051 4.441748 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 2.298387 -0.686490 -0.668195 2 6 0 1.355503 -1.323138 0.148466 3 6 0 1.360576 1.382447 0.113081 4 6 0 2.308821 0.707922 -0.668406 5 1 0 2.891869 -1.253758 -1.398567 6 1 0 2.937806 1.260453 -1.380867 7 6 0 1.015356 -0.711124 1.457310 8 1 0 0.052242 -1.139044 1.846511 9 1 0 1.827627 -1.017274 2.174606 10 6 0 0.937114 0.809295 1.421032 11 1 0 -0.106399 1.135819 1.677983 12 1 0 1.597961 1.244996 2.220240 13 1 0 1.235919 2.471293 -0.007835 14 1 0 1.159187 -2.404008 0.058808 15 6 0 -0.313781 0.721830 -1.086178 16 1 0 0.006689 1.399018 -1.882346 17 6 0 -0.270498 -0.691632 -1.107427 18 1 0 0.120622 -1.303251 -1.924258 19 6 0 -1.470429 1.109189 -0.234846 20 6 0 -1.380784 -1.171412 -0.239412 21 8 0 -2.081956 -0.060041 0.267623 22 8 0 -1.785833 -2.268490 0.110532 23 8 0 -1.977851 2.169086 0.097241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201001 0.8814849 0.6756327 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5904570587 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=899243. SCF Done: E(RAM1) = -0.496056110162E-01 A.U. after 15 cycles Convg = 0.7003D-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 0.000282584 0.003139846 -0.001224951 2 6 -0.000689360 -0.000438283 0.007582850 3 6 0.000028976 -0.002313972 0.003450782 4 6 0.001312041 -0.000180535 -0.000364936 5 1 -0.000099332 -0.000174707 -0.000439486 6 1 0.000147086 0.000146660 0.000294411 7 6 0.000940814 0.001932043 -0.003585465 8 1 0.000148308 0.000512960 0.000051202 9 1 0.001146078 -0.000202032 -0.001238585 10 6 0.000639746 -0.000690461 0.000595024 11 1 -0.000001824 0.001401277 -0.000165801 12 1 -0.000869745 -0.001188132 -0.000203932 13 1 0.001498673 -0.000031071 -0.000112196 14 1 -0.001437234 -0.001056741 -0.000230971 15 6 -0.004059040 0.002430825 -0.001967463 16 1 -0.000313116 -0.001894136 0.001134506 17 6 -0.001348855 -0.001078020 -0.005596926 18 1 0.001930578 0.000349481 0.000915905 19 6 0.001550647 -0.000856672 -0.000359721 20 6 -0.000530909 0.000699268 0.001838639 21 8 -0.000571581 0.001549274 -0.000571689 22 8 0.000103854 -0.000108948 0.000057099 23 8 0.000191612 -0.001947924 0.000141704 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582850 RMS 0.001724837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004696384 RMS 0.000742066 Search for a saddle point. Step number 17 out of a maximum of 138 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 --- -0.09080 -0.00025 0.00144 0.00651 0.00855 Eigenvalues --- 0.00923 0.01033 0.01461 0.01686 0.01924 Eigenvalues --- 0.02065 0.02518 0.02708 0.02784 0.03057 Eigenvalues --- 0.03203 0.03340 0.03465 0.03600 0.03708 Eigenvalues --- 0.03851 0.04030 0.04282 0.04473 0.04892 Eigenvalues --- 0.05372 0.06250 0.06666 0.07132 0.07788 Eigenvalues --- 0.08425 0.09518 0.09981 0.10138 0.10998 Eigenvalues --- 0.11445 0.13263 0.15016 0.15432 0.19743 Eigenvalues --- 0.20328 0.26014 0.27520 0.30336 0.30970 Eigenvalues --- 0.33440 0.34968 0.38458 0.38987 0.39796 Eigenvalues --- 0.39891 0.40139 0.40340 0.40579 0.40637 Eigenvalues --- 0.42324 0.43587 0.45103 0.47690 0.48721 Eigenvalues --- 0.66124 0.94450 0.95558 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 -0.67866 -0.48685 0.14856 0.13673 -0.13042 D30 D29 D4 R1 D35 1 0.12611 0.10518 -0.10278 0.10206 -0.10201 RFO step: Lambda0=1.802051436D-04 Lambda=-2.90591963D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07972725 RMS(Int)= 0.00416119 Iteration 2 RMS(Cart)= 0.00498272 RMS(Int)= 0.00118879 Iteration 3 RMS(Cart)= 0.00001725 RMS(Int)= 0.00118868 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64648 -0.00072 0.00000 -0.02492 -0.02624 2.62025 R2 2.63513 -0.00177 0.00000 0.00817 0.00682 2.64195 R3 2.07651 -0.00007 0.00000 0.00321 0.00321 2.07972 R4 2.80504 0.00470 0.00000 0.01876 0.01812 2.82316 R5 2.08287 0.00029 0.00000 0.00266 0.00266 2.08552 R6 4.06179 -0.00230 0.00000 0.13419 0.13353 4.19531 R7 2.64890 -0.00193 0.00000 -0.02980 -0.02973 2.61918 R8 2.81471 0.00010 0.00000 0.00003 0.00108 2.81579 R9 2.08363 -0.00034 0.00000 -0.00131 -0.00131 2.08232 R10 4.08728 -0.00340 0.00000 0.01809 0.01926 4.10654 R11 2.07742 0.00005 0.00000 0.00110 0.00110 2.07852 R12 2.12305 0.00008 0.00000 0.00280 0.00280 2.12585 R13 2.12796 0.00057 0.00000 0.00207 0.00207 2.13002 R14 2.87779 -0.00094 0.00000 -0.00603 -0.00559 2.87220 R15 2.12253 0.00077 0.00000 0.00553 0.00553 2.12805 R16 2.12566 0.00034 0.00000 0.00554 0.00554 2.13120 R17 2.06592 -0.00009 0.00000 -0.00339 -0.00339 2.06253 R18 2.67261 -0.00069 0.00000 -0.01614 -0.01495 2.65766 R19 2.81096 0.00043 0.00000 0.00741 0.00772 2.81869 R20 2.06514 -0.00031 0.00000 0.00052 0.00052 2.06566 R21 2.81333 -0.00088 0.00000 -0.00346 -0.00361 2.80972 R22 2.66816 -0.00153 0.00000 -0.02182 -0.02192 2.64624 R23 2.30759 -0.00185 0.00000 -0.00294 -0.00294 2.30465 R24 2.66168 0.00008 0.00000 0.00275 0.00237 2.66405 R25 2.30679 0.00014 0.00000 -0.00027 -0.00027 2.30652 A1 2.04847 0.00051 0.00000 0.03124 0.02916 2.07763 A2 2.11361 -0.00040 0.00000 -0.01479 -0.01390 2.09970 A3 2.10841 -0.00012 0.00000 -0.01768 -0.01658 2.09183 A4 2.07263 -0.00032 0.00000 0.03394 0.03284 2.10546 A5 2.11564 0.00011 0.00000 -0.02927 -0.03072 2.08491 A6 1.60583 0.00004 0.00000 0.02154 0.02305 1.62888 A7 2.02110 0.00013 0.00000 0.00434 0.00693 2.02803 A8 1.79335 -0.00037 0.00000 -0.10095 -0.10305 1.69030 A9 1.67684 0.00054 0.00000 0.05298 0.05497 1.73182 A10 2.09061 0.00060 0.00000 0.01141 0.01104 2.10166 A11 2.08351 0.00021 0.00000 0.04907 0.04769 2.13120 A12 1.63843 -0.00001 0.00000 -0.01545 -0.01451 1.62392 A13 2.03102 -0.00076 0.00000 -0.03966 -0.03919 1.99184 A14 1.72063 0.00008 0.00000 0.02127 0.01909 1.73972 A15 1.72470 -0.00016 0.00000 -0.05395 -0.05254 1.67215 A16 2.06695 0.00020 0.00000 -0.02022 -0.02098 2.04596 A17 2.10247 -0.00004 0.00000 0.00028 0.00037 2.10284 A18 2.10193 -0.00015 0.00000 0.01663 0.01703 2.11896 A19 1.92289 0.00063 0.00000 0.00795 0.01013 1.93303 A20 1.85905 0.00104 0.00000 0.02499 0.02621 1.88526 A21 1.98495 -0.00152 0.00000 -0.01171 -0.01738 1.96757 A22 1.86936 -0.00056 0.00000 -0.03142 -0.03228 1.83709 A23 1.92249 0.00039 0.00000 -0.00405 -0.00334 1.91915 A24 1.90041 0.00006 0.00000 0.01376 0.01647 1.91688 A25 1.97196 0.00061 0.00000 0.02259 0.01843 1.99040 A26 1.93174 -0.00086 0.00000 -0.03177 -0.03140 1.90034 A27 1.88371 0.00012 0.00000 -0.01131 -0.00976 1.87395 A28 1.90978 0.00061 0.00000 0.03650 0.03786 1.94764 A29 1.91730 -0.00080 0.00000 -0.03501 -0.03342 1.88388 A30 1.84489 0.00028 0.00000 0.01739 0.01686 1.86175 A31 1.55848 0.00018 0.00000 0.01805 0.02005 1.57852 A32 1.86491 0.00038 0.00000 0.01506 0.01270 1.87761 A33 1.77733 0.00006 0.00000 -0.06398 -0.06256 1.71477 A34 2.21325 -0.00072 0.00000 -0.04048 -0.03982 2.17343 A35 2.07537 0.00125 0.00000 0.07042 0.07062 2.14600 A36 1.86780 -0.00079 0.00000 -0.01427 -0.01522 1.85258 A37 1.88389 -0.00010 0.00000 -0.01728 -0.02004 1.86385 A38 1.57235 0.00045 0.00000 -0.00762 -0.00568 1.56667 A39 1.69997 0.00043 0.00000 0.05598 0.05704 1.75701 A40 2.19140 -0.00036 0.00000 0.01412 0.01474 2.20614 A41 1.86554 0.00041 0.00000 0.01062 0.01019 1.87573 A42 2.12040 -0.00044 0.00000 -0.03981 -0.04023 2.08017 A43 1.90161 0.00072 0.00000 0.01436 0.01463 1.91624 A44 2.35292 0.00040 0.00000 0.00030 0.00014 2.35306 A45 2.02864 -0.00112 0.00000 -0.01460 -0.01476 2.01388 A46 1.90378 0.00012 0.00000 -0.00266 -0.00311 1.90067 A47 2.35215 -0.00008 0.00000 0.00513 0.00529 2.35744 A48 2.02724 -0.00004 0.00000 -0.00239 -0.00222 2.02502 A49 1.88567 -0.00045 0.00000 -0.00714 -0.00758 1.87809 D1 -0.62458 -0.00015 0.00000 0.04309 0.04433 -0.58025 D2 2.93720 0.00005 0.00000 0.01728 0.01728 2.95447 D3 1.22080 -0.00063 0.00000 -0.05468 -0.05615 1.16465 D4 2.68631 -0.00003 0.00000 0.05276 0.05444 2.74075 D5 -0.03510 0.00017 0.00000 0.02696 0.02739 -0.00771 D6 -1.75149 -0.00050 0.00000 -0.04501 -0.04604 -1.79753 D7 -0.02948 0.00041 0.00000 0.05307 0.05397 0.02448 D8 -3.00707 0.00039 0.00000 0.07424 0.07516 -2.93191 D9 2.94334 0.00026 0.00000 0.04371 0.04415 2.98749 D10 -0.03424 0.00024 0.00000 0.06487 0.06535 0.03110 D11 2.84276 -0.00057 0.00000 -0.17491 -0.17616 2.66661 D12 -1.41870 -0.00033 0.00000 -0.19417 -0.19454 -1.61324 D13 0.67468 -0.00045 0.00000 -0.16708 -0.16672 0.50796 D14 -0.69674 -0.00076 0.00000 -0.15897 -0.15914 -0.85588 D15 1.32498 -0.00052 0.00000 -0.17823 -0.17752 1.14746 D16 -2.86482 -0.00064 0.00000 -0.15114 -0.14970 -3.01452 D17 1.10607 -0.00029 0.00000 -0.15136 -0.14978 0.95629 D18 3.12780 -0.00005 0.00000 -0.17062 -0.16816 2.95963 D19 -1.06201 -0.00017 0.00000 -0.14353 -0.14034 -1.20235 D20 -1.09471 0.00105 0.00000 0.10154 0.10090 -0.99381 D21 1.13435 0.00081 0.00000 0.10931 0.10965 1.24400 D22 -3.02304 0.00047 0.00000 0.07247 0.07299 -2.95005 D23 1.00134 0.00066 0.00000 0.12557 0.12375 1.12509 D24 -3.05278 0.00042 0.00000 0.13334 0.13250 -2.92029 D25 -0.92699 0.00008 0.00000 0.09649 0.09584 -0.83115 D26 3.06466 0.00087 0.00000 0.12232 0.12048 -3.09804 D27 -0.98946 0.00063 0.00000 0.13009 0.12923 -0.86023 D28 1.13633 0.00029 0.00000 0.09325 0.09257 1.22890 D29 0.61477 0.00006 0.00000 -0.04243 -0.04309 0.57168 D30 -2.69078 0.00010 0.00000 -0.06518 -0.06616 -2.75694 D31 -2.95571 0.00000 0.00000 0.00224 0.00377 -2.95194 D32 0.02193 0.00004 0.00000 -0.02050 -0.01930 0.00263 D33 -1.16879 -0.00015 0.00000 -0.06021 -0.05876 -1.22755 D34 1.80885 -0.00011 0.00000 -0.08295 -0.08183 1.72702 D35 -0.51371 0.00001 0.00000 -0.07938 -0.08038 -0.59409 D36 -2.66232 -0.00059 0.00000 -0.11961 -0.11937 -2.78169 D37 1.60976 -0.00053 0.00000 -0.11695 -0.11763 1.49213 D38 3.04428 -0.00016 0.00000 -0.14350 -0.14348 2.90080 D39 0.89567 -0.00075 0.00000 -0.18373 -0.18247 0.71320 D40 -1.11543 -0.00070 0.00000 -0.18107 -0.18073 -1.29617 D41 1.22300 0.00020 0.00000 -0.08187 -0.08298 1.14002 D42 -0.92561 -0.00040 0.00000 -0.12210 -0.12197 -1.04758 D43 -2.93672 -0.00034 0.00000 -0.11944 -0.12023 -3.05695 D44 -1.25967 0.00082 0.00000 0.12250 0.12268 -1.13699 D45 0.98288 0.00021 0.00000 0.08943 0.09074 1.07362 D46 2.93904 -0.00051 0.00000 0.05261 0.05301 2.99204 D47 2.91320 0.00019 0.00000 0.11054 0.11139 3.02459 D48 -1.12744 -0.00042 0.00000 0.07747 0.07945 -1.04799 D49 0.82872 -0.00114 0.00000 0.04066 0.04172 0.87043 D50 0.84405 0.00101 0.00000 0.16027 0.16070 1.00476 D51 3.08660 0.00039 0.00000 0.12720 0.12876 -3.06782 D52 -1.24043 -0.00032 0.00000 0.09039 0.09103 -1.14940 D53 -0.10736 0.00014 0.00000 0.16345 0.16385 0.05649 D54 2.05338 -0.00009 0.00000 0.16550 0.16544 2.21883 D55 -2.21179 0.00015 0.00000 0.18747 0.18768 -2.02411 D56 -2.27566 0.00013 0.00000 0.16481 0.16585 -2.10981 D57 -0.11491 -0.00010 0.00000 0.16686 0.16744 0.05253 D58 1.90310 0.00014 0.00000 0.18882 0.18968 2.09277 D59 1.96247 0.00054 0.00000 0.19704 0.19720 2.15967 D60 -2.15998 0.00031 0.00000 0.19909 0.19879 -1.96118 D61 -0.14197 0.00055 0.00000 0.22105 0.22103 0.07906 D62 0.05515 -0.00034 0.00000 -0.08846 -0.08801 -0.03286 D63 -1.75125 -0.00066 0.00000 -0.07141 -0.07128 -1.82253 D64 1.86809 0.00027 0.00000 -0.02810 -0.02786 1.84024 D65 1.83813 -0.00013 0.00000 -0.07092 -0.07037 1.76776 D66 0.03173 -0.00045 0.00000 -0.05386 -0.05364 -0.02190 D67 -2.63211 0.00048 0.00000 -0.01056 -0.01022 -2.64232 D68 -1.83799 -0.00023 0.00000 -0.01669 -0.01670 -1.85469 D69 2.63880 -0.00055 0.00000 0.00036 0.00003 2.63883 D70 -0.02504 0.00037 0.00000 0.04367 0.04346 0.01841 D71 -1.92871 -0.00024 0.00000 0.00319 0.00354 -1.92517 D72 1.21979 -0.00002 0.00000 -0.00919 -0.00925 1.21053 D73 2.68217 -0.00082 0.00000 0.00009 0.00157 2.68374 D74 -0.45252 -0.00059 0.00000 -0.01228 -0.01123 -0.46375 D75 0.02527 -0.00008 0.00000 -0.01170 -0.01172 0.01355 D76 -3.10942 0.00015 0.00000 -0.02408 -0.02451 -3.13393 D77 1.96041 -0.00038 0.00000 -0.05655 -0.05784 1.90257 D78 -1.17528 -0.00015 0.00000 -0.07513 -0.07608 -1.25135 D79 0.01702 -0.00053 0.00000 -0.06178 -0.06154 -0.04452 D80 -3.11866 -0.00030 0.00000 -0.08036 -0.07978 3.08474 D81 -2.67048 0.00034 0.00000 -0.03778 -0.03875 -2.70923 D82 0.47702 0.00057 0.00000 -0.05636 -0.05699 0.42003 D83 -0.01455 -0.00026 0.00000 -0.02728 -0.02682 -0.04137 D84 3.12158 -0.00044 0.00000 -0.01745 -0.01673 3.10485 D85 -0.00115 0.00049 0.00000 0.05458 0.05369 0.05255 D86 3.13577 0.00031 0.00000 0.06931 0.06806 -3.07936 Item Value Threshold Converged? Maximum Force 0.004696 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.407463 0.001800 NO RMS Displacement 0.080574 0.001200 NO Predicted change in Energy=-2.930530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511107 1.419355 0.722941 2 6 0 -0.276669 1.029492 0.226194 3 6 0 -0.959192 3.644135 0.095009 4 6 0 -1.866475 2.770595 0.673615 5 1 0 -2.126729 0.711660 1.298590 6 1 0 -2.741154 3.138180 1.230045 7 6 0 0.332791 1.737366 -0.939726 8 1 0 1.454949 1.664808 -0.907989 9 1 0 0.026702 1.192075 -1.877521 10 6 0 -0.090589 3.194377 -1.029049 11 1 0 0.799269 3.880938 -1.099214 12 1 0 -0.677961 3.327585 -1.982537 13 1 0 -1.071084 4.737930 0.167899 14 1 0 0.087140 0.005562 0.418990 15 6 0 0.447169 3.456797 1.741024 16 1 0 -0.270057 3.924081 2.418137 17 6 0 0.845769 2.109752 1.807920 18 1 0 0.513924 1.370725 2.541805 19 6 0 1.589512 4.197598 1.131854 20 6 0 2.229201 2.026324 1.269549 21 8 0 2.626656 3.305970 0.831429 22 8 0 3.054860 1.136420 1.142594 23 8 0 1.803400 5.363795 0.846236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386575 0.000000 3 C 2.376669 2.705440 0.000000 4 C 1.398059 2.399815 1.386008 0.000000 5 H 1.100542 2.161891 3.378041 2.167381 0.000000 6 H 2.173598 3.395286 2.172484 1.099907 2.504040 7 C 2.503109 1.493954 2.525008 2.916711 3.480140 8 H 3.393769 2.165294 3.278996 3.841366 4.313456 9 H 3.029672 2.131686 3.297796 3.547413 3.867266 10 C 2.870199 2.509380 1.490054 2.496483 3.965810 11 H 3.836337 3.323416 2.138791 3.388506 4.935104 12 H 3.413955 3.212595 2.120258 2.962760 4.439345 13 H 3.393322 3.793021 1.101917 2.181468 4.313201 14 H 2.155363 1.103612 3.799867 3.395122 2.484650 15 C 3.003749 2.951348 2.173087 2.638784 3.788994 16 H 3.269182 3.630882 2.439303 2.631053 3.875599 17 C 2.684901 2.220064 2.923402 3.013242 3.324128 18 H 2.722386 2.470533 3.650380 3.334077 2.992157 19 C 4.183263 3.786786 2.806646 3.766984 5.098040 20 C 3.828459 2.891651 3.763337 4.205192 4.550089 21 O 4.548865 3.738710 3.676271 4.527666 5.435380 22 O 4.593933 3.456921 4.847544 5.206727 5.201310 23 O 5.153617 4.847403 3.339683 4.496939 6.106791 6 7 8 9 10 6 H 0.000000 7 C 4.014888 0.000000 8 H 4.934500 1.124949 0.000000 9 H 4.594052 1.127160 1.789793 0.000000 10 C 3.483124 1.519904 2.177825 2.177814 0.000000 11 H 4.302526 2.199532 2.318990 2.903895 1.126116 12 H 3.822737 2.153572 2.910118 2.251218 1.127781 13 H 2.544894 3.493005 4.120978 4.238155 2.185546 14 H 4.297715 2.214859 2.526831 2.585620 3.506700 15 C 3.244690 3.186839 3.353224 4.289478 2.833964 16 H 2.852284 4.052209 4.375280 5.099470 3.528140 17 C 3.775926 2.819819 2.818730 3.885290 3.178297 18 H 3.929395 3.505467 3.587909 4.449690 4.054891 19 C 4.459448 3.453047 3.254857 4.531212 2.915253 20 C 5.093350 2.925879 2.339195 3.930779 3.468332 21 O 5.385205 3.295349 2.663059 4.308912 3.295035 22 O 6.132574 3.479491 2.654016 4.277141 4.341091 23 O 5.074804 4.301551 4.108677 5.289494 3.436606 11 12 13 14 15 11 H 0.000000 12 H 1.807946 0.000000 13 H 2.416243 2.601537 0.000000 14 H 4.222631 4.169959 4.878508 0.000000 15 C 2.893237 3.891981 2.533992 3.713276 0.000000 16 H 3.676557 4.459611 2.523404 4.413499 1.091444 17 C 3.404510 4.262914 3.642981 2.632919 1.406373 18 H 4.431660 5.071446 4.414267 2.559719 2.235487 19 C 2.387974 3.949404 2.880962 4.509819 1.491584 20 C 3.330966 4.552026 4.411159 3.065185 2.333277 21 O 2.719800 4.340434 4.020455 4.184727 2.366490 22 O 4.200688 5.338690 5.562762 3.257269 3.541514 23 O 2.644223 4.278464 3.019023 5.642584 2.505325 16 17 18 19 20 16 H 0.000000 17 C 2.215676 0.000000 18 H 2.673864 1.093101 0.000000 19 C 2.277571 2.317179 3.337074 0.000000 20 C 3.341710 1.486838 2.233970 2.267729 0.000000 21 O 3.360156 2.357123 3.336794 1.400330 1.409757 22 O 4.522514 2.504020 2.910162 3.393843 1.220557 23 O 2.973696 3.525718 4.525739 1.219566 3.391049 21 22 23 21 O 0.000000 22 O 2.233189 0.000000 23 O 2.216442 4.418675 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 2.334959 -0.699009 -0.633408 2 6 0 1.403689 -1.371000 0.143607 3 6 0 1.376885 1.334304 0.138792 4 6 0 2.319181 0.698803 -0.654452 5 1 0 2.961382 -1.250655 -1.350677 6 1 0 2.906111 1.252245 -1.402123 7 6 0 0.923387 -0.786537 1.431866 8 1 0 -0.113125 -1.151153 1.673130 9 1 0 1.577468 -1.182901 2.259855 10 6 0 0.952519 0.733086 1.434443 11 1 0 -0.044703 1.166181 1.727896 12 1 0 1.692589 1.064982 2.218045 13 1 0 1.173082 2.413970 0.055098 14 1 0 1.290377 -2.463072 0.031812 15 6 0 -0.278579 0.699975 -1.117938 16 1 0 0.106033 1.302057 -1.943056 17 6 0 -0.308484 -0.706005 -1.103363 18 1 0 0.023543 -1.370270 -1.905473 19 6 0 -1.397873 1.147761 -0.239593 20 6 0 -1.450557 -1.119347 -0.245748 21 8 0 -2.058053 0.033326 0.292497 22 8 0 -1.954902 -2.186020 0.066671 23 8 0 -1.839985 2.230997 0.104614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270649 0.8774644 0.6750349 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.7248087834 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=899243. SCF Done: E(RAM1) = -0.492323467484E-01 A.U. after 15 cycles Convg = 0.8001D-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 0.000699297 -0.006815420 0.003315492 2 6 0.000068793 -0.002519180 -0.006804382 3 6 -0.000959942 0.005538915 -0.005640317 4 6 0.000738068 0.003998541 0.000185803 5 1 -0.000092523 0.000021334 0.000162766 6 1 -0.000061055 -0.000126626 -0.000967191 7 6 0.000534447 -0.001517227 0.004066604 8 1 -0.000674320 -0.000539687 0.000190989 9 1 -0.001460348 0.000770319 0.001325109 10 6 -0.001983955 0.000647097 -0.002716418 11 1 0.000342592 -0.003324767 -0.001668199 12 1 0.000318855 0.001802448 0.000643656 13 1 -0.002864056 0.000465327 0.001262034 14 1 0.001792072 0.001797432 0.000101192 15 6 0.008306399 -0.008345930 0.003620017 16 1 0.000147924 0.003289140 -0.001878602 17 6 0.000688270 0.001082055 0.007049764 18 1 -0.002647923 -0.000456541 -0.002386330 19 6 -0.006009673 0.006560372 0.000861797 20 6 0.000637822 -0.003114872 -0.001758990 21 8 0.004254896 -0.004933194 0.000982176 22 8 -0.000572601 0.000145289 0.000052312 23 8 -0.001203040 0.005575175 0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.008345930 RMS 0.003096590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007118751 RMS 0.001558756 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08756 0.00179 0.00291 0.00626 0.00788 Eigenvalues --- 0.00940 0.01068 0.01171 0.01728 0.01819 Eigenvalues --- 0.02054 0.02525 0.02673 0.02842 0.03089 Eigenvalues --- 0.03256 0.03366 0.03441 0.03552 0.03719 Eigenvalues --- 0.03833 0.04043 0.04228 0.04457 0.04954 Eigenvalues --- 0.05521 0.06467 0.06659 0.07136 0.07895 Eigenvalues --- 0.08410 0.09512 0.09924 0.10140 0.11326 Eigenvalues --- 0.11454 0.13345 0.15080 0.15780 0.20003 Eigenvalues --- 0.20768 0.26148 0.27572 0.30288 0.30945 Eigenvalues --- 0.33456 0.35098 0.38470 0.39039 0.39802 Eigenvalues --- 0.39899 0.40140 0.40343 0.40589 0.40658 Eigenvalues --- 0.42369 0.43569 0.45174 0.47727 0.48871 Eigenvalues --- 0.66132 0.94503 0.95583 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 0.67706 0.47881 -0.14575 -0.13984 0.13639 D30 D4 D29 R1 D82 1 -0.12902 0.11071 -0.11013 -0.10632 -0.10291 RFO step: Lambda0=4.226531198D-04 Lambda=-2.91220819D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02829356 RMS(Int)= 0.00055615 Iteration 2 RMS(Cart)= 0.00060554 RMS(Int)= 0.00018432 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00018432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62025 -0.00022 0.00000 0.00958 0.00955 2.62980 R2 2.64195 0.00493 0.00000 0.00282 0.00269 2.64464 R3 2.07972 0.00012 0.00000 -0.00147 -0.00147 2.07825 R4 2.82316 -0.00346 0.00000 -0.01163 -0.01171 2.81145 R5 2.08552 -0.00106 0.00000 -0.00232 -0.00232 2.08321 R6 4.19531 0.00233 0.00000 -0.08077 -0.08106 4.11426 R7 2.61918 0.00051 0.00000 0.01125 0.01116 2.63034 R8 2.81579 0.00196 0.00000 -0.00024 -0.00013 2.81567 R9 2.08232 0.00084 0.00000 0.00062 0.00062 2.08294 R10 4.10654 0.00587 0.00000 -0.00818 -0.00783 4.09871 R11 2.07852 -0.00048 0.00000 -0.00063 -0.00063 2.07789 R12 2.12585 -0.00063 0.00000 -0.00185 -0.00185 2.12399 R13 2.13002 -0.00108 0.00000 -0.00167 -0.00167 2.12836 R14 2.87220 0.00234 0.00000 0.00854 0.00857 2.88078 R15 2.12805 -0.00165 0.00000 -0.00392 -0.00392 2.12413 R16 2.13120 -0.00050 0.00000 -0.00275 -0.00275 2.12845 R17 2.06253 0.00015 0.00000 0.00138 0.00138 2.06391 R18 2.65766 0.00167 0.00000 0.00216 0.00234 2.66000 R19 2.81869 -0.00052 0.00000 -0.00741 -0.00736 2.81132 R20 2.06566 -0.00049 0.00000 -0.00135 -0.00135 2.06431 R21 2.80972 0.00095 0.00000 0.00325 0.00326 2.81297 R22 2.64624 0.00712 0.00000 0.02794 0.02788 2.67412 R23 2.30465 0.00512 0.00000 0.00175 0.00175 2.30639 R24 2.66405 0.00170 0.00000 -0.00003 -0.00012 2.66394 R25 2.30652 -0.00050 0.00000 -0.00020 -0.00020 2.30632 A1 2.07763 -0.00145 0.00000 -0.01139 -0.01151 2.06611 A2 2.09970 0.00085 0.00000 0.00704 0.00709 2.10679 A3 2.09183 0.00066 0.00000 0.00540 0.00545 2.09728 A4 2.10546 -0.00028 0.00000 -0.01605 -0.01596 2.08950 A5 2.08491 0.00021 0.00000 0.01598 0.01582 2.10073 A6 1.62888 -0.00106 0.00000 -0.01032 -0.01012 1.61877 A7 2.02803 0.00012 0.00000 -0.00475 -0.00473 2.02331 A8 1.69030 0.00165 0.00000 0.02867 0.02837 1.71867 A9 1.73182 -0.00072 0.00000 -0.00569 -0.00539 1.72642 A10 2.10166 -0.00145 0.00000 -0.01686 -0.01676 2.08489 A11 2.13120 -0.00091 0.00000 -0.03231 -0.03203 2.09917 A12 1.62392 -0.00199 0.00000 -0.02345 -0.02328 1.60064 A13 1.99184 0.00230 0.00000 0.04126 0.04058 2.03242 A14 1.73972 0.00176 0.00000 0.01939 0.01897 1.75869 A15 1.67215 0.00048 0.00000 0.02593 0.02495 1.69711 A16 2.04596 0.00150 0.00000 0.01886 0.01867 2.06463 A17 2.10284 -0.00066 0.00000 -0.00618 -0.00611 2.09673 A18 2.11896 -0.00082 0.00000 -0.01187 -0.01177 2.10719 A19 1.93303 -0.00060 0.00000 -0.00968 -0.00949 1.92354 A20 1.88526 -0.00188 0.00000 -0.00772 -0.00772 1.87754 A21 1.96757 0.00291 0.00000 0.02186 0.02164 1.98921 A22 1.83709 0.00093 0.00000 0.01038 0.01029 1.84738 A23 1.91915 -0.00098 0.00000 -0.00530 -0.00533 1.91383 A24 1.91688 -0.00055 0.00000 -0.01055 -0.01030 1.90658 A25 1.99040 -0.00162 0.00000 -0.01142 -0.01150 1.97889 A26 1.90034 0.00287 0.00000 0.02895 0.02863 1.92897 A27 1.87395 -0.00042 0.00000 -0.00804 -0.00787 1.86608 A28 1.94764 -0.00201 0.00000 -0.03294 -0.03262 1.91502 A29 1.88388 0.00193 0.00000 0.02619 0.02620 1.91008 A30 1.86175 -0.00068 0.00000 -0.00149 -0.00133 1.86042 A31 1.57852 -0.00039 0.00000 -0.00585 -0.00598 1.57254 A32 1.87761 -0.00044 0.00000 0.00075 0.00078 1.87840 A33 1.71477 -0.00064 0.00000 0.00143 0.00127 1.71605 A34 2.17343 0.00087 0.00000 0.01984 0.01994 2.19337 A35 2.14600 -0.00353 0.00000 -0.04157 -0.04160 2.10440 A36 1.85258 0.00315 0.00000 0.02138 0.02135 1.87393 A37 1.86385 0.00072 0.00000 0.01271 0.01249 1.87634 A38 1.56667 -0.00170 0.00000 -0.02715 -0.02704 1.53963 A39 1.75701 0.00017 0.00000 0.01788 0.01801 1.77502 A40 2.20614 0.00089 0.00000 -0.00154 -0.00144 2.20470 A41 1.87573 -0.00066 0.00000 -0.01058 -0.01070 1.86503 A42 2.08017 0.00029 0.00000 0.01298 0.01303 2.09320 A43 1.91624 -0.00330 0.00000 -0.01858 -0.01864 1.89760 A44 2.35306 -0.00121 0.00000 -0.00093 -0.00090 2.35215 A45 2.01388 0.00451 0.00000 0.01951 0.01954 2.03342 A46 1.90067 -0.00007 0.00000 0.00447 0.00436 1.90503 A47 2.35744 -0.00031 0.00000 -0.00552 -0.00546 2.35198 A48 2.02502 0.00037 0.00000 0.00101 0.00106 2.02609 A49 1.87809 0.00092 0.00000 0.00503 0.00477 1.88286 D1 -0.58025 0.00018 0.00000 -0.00271 -0.00268 -0.58293 D2 2.95447 0.00000 0.00000 0.01224 0.01224 2.96671 D3 1.16465 0.00142 0.00000 0.02201 0.02177 1.18641 D4 2.74075 -0.00025 0.00000 -0.00990 -0.00979 2.73096 D5 -0.00771 -0.00043 0.00000 0.00505 0.00513 -0.00258 D6 -1.79753 0.00099 0.00000 0.01482 0.01466 -1.78287 D7 0.02448 -0.00042 0.00000 -0.01905 -0.01898 0.00550 D8 -2.93191 -0.00044 0.00000 -0.02266 -0.02254 -2.95444 D9 2.98749 0.00003 0.00000 -0.01172 -0.01173 2.97576 D10 0.03110 0.00000 0.00000 -0.01533 -0.01529 0.01581 D11 2.66661 0.00073 0.00000 0.02900 0.02885 2.69545 D12 -1.61324 0.00046 0.00000 0.03186 0.03178 -1.58146 D13 0.50796 0.00033 0.00000 0.02721 0.02719 0.53515 D14 -0.85588 0.00093 0.00000 0.01912 0.01918 -0.83670 D15 1.14746 0.00065 0.00000 0.02198 0.02211 1.16957 D16 -3.01452 0.00053 0.00000 0.01733 0.01752 -2.99700 D17 0.95629 0.00102 0.00000 0.02683 0.02703 0.98333 D18 2.95963 0.00075 0.00000 0.02969 0.02997 2.98960 D19 -1.20235 0.00062 0.00000 0.02504 0.02538 -1.17697 D20 -0.99381 -0.00133 0.00000 -0.00190 -0.00188 -0.99569 D21 1.24400 -0.00087 0.00000 -0.01093 -0.01090 1.23310 D22 -2.95005 -0.00092 0.00000 -0.00165 -0.00178 -2.95182 D23 1.12509 -0.00157 0.00000 -0.01598 -0.01601 1.10908 D24 -2.92029 -0.00110 0.00000 -0.02502 -0.02503 -2.94532 D25 -0.83115 -0.00115 0.00000 -0.01573 -0.01591 -0.84706 D26 -3.09804 -0.00119 0.00000 -0.01506 -0.01504 -3.11308 D27 -0.86023 -0.00073 0.00000 -0.02410 -0.02406 -0.88429 D28 1.22890 -0.00078 0.00000 -0.01482 -0.01494 1.21397 D29 0.57168 0.00045 0.00000 0.02427 0.02428 0.59596 D30 -2.75694 0.00049 0.00000 0.02860 0.02853 -2.72842 D31 -2.95194 0.00073 0.00000 0.00822 0.00862 -2.94332 D32 0.00263 0.00077 0.00000 0.01255 0.01286 0.01549 D33 -1.22755 -0.00012 0.00000 0.01913 0.01912 -1.20843 D34 1.72702 -0.00007 0.00000 0.02345 0.02336 1.75038 D35 -0.59409 -0.00015 0.00000 0.00211 0.00201 -0.59208 D36 -2.78169 0.00143 0.00000 0.03111 0.03116 -2.75054 D37 1.49213 0.00099 0.00000 0.02242 0.02236 1.51449 D38 2.90080 0.00018 0.00000 0.03113 0.03158 2.93238 D39 0.71320 0.00176 0.00000 0.06013 0.06072 0.77392 D40 -1.29617 0.00132 0.00000 0.05144 0.05193 -1.24424 D41 1.14002 -0.00182 0.00000 -0.01827 -0.01855 1.12147 D42 -1.04758 -0.00024 0.00000 0.01073 0.01059 -1.03699 D43 -3.05695 -0.00068 0.00000 0.00204 0.00180 -3.05515 D44 -1.13699 -0.00094 0.00000 -0.01900 -0.01898 -1.15597 D45 1.07362 -0.00026 0.00000 0.00022 0.00030 1.07392 D46 2.99204 0.00279 0.00000 0.02413 0.02417 3.01621 D47 3.02459 0.00073 0.00000 0.00055 0.00076 3.02535 D48 -1.04799 0.00140 0.00000 0.01977 0.02004 -1.02795 D49 0.87043 0.00445 0.00000 0.04368 0.04391 0.91435 D50 1.00476 -0.00210 0.00000 -0.05204 -0.05219 0.95256 D51 -3.06782 -0.00143 0.00000 -0.03282 -0.03291 -3.10073 D52 -1.14940 0.00162 0.00000 -0.00891 -0.00904 -1.15844 D53 0.05649 0.00042 0.00000 -0.01976 -0.01968 0.03681 D54 2.21883 0.00139 0.00000 -0.01623 -0.01595 2.20287 D55 -2.02411 0.00061 0.00000 -0.02068 -0.02060 -2.04471 D56 -2.10981 -0.00016 0.00000 -0.01894 -0.01892 -2.12873 D57 0.05253 0.00081 0.00000 -0.01542 -0.01519 0.03734 D58 2.09277 0.00003 0.00000 -0.01987 -0.01983 2.07294 D59 2.15967 -0.00041 0.00000 -0.02241 -0.02245 2.13722 D60 -1.96118 0.00056 0.00000 -0.01888 -0.01872 -1.97990 D61 0.07906 -0.00022 0.00000 -0.02334 -0.02336 0.05570 D62 -0.03286 -0.00012 0.00000 -0.01064 -0.01058 -0.04344 D63 -1.82253 0.00114 0.00000 0.01573 0.01579 -1.80674 D64 1.84024 0.00011 0.00000 0.01051 0.01051 1.85075 D65 1.76776 -0.00054 0.00000 -0.00806 -0.00804 1.75972 D66 -0.02190 0.00071 0.00000 0.01831 0.01832 -0.00358 D67 -2.64232 -0.00031 0.00000 0.01310 0.01305 -2.62927 D68 -1.85469 -0.00050 0.00000 -0.02111 -0.02101 -1.87569 D69 2.63883 0.00075 0.00000 0.00526 0.00536 2.64419 D70 0.01841 -0.00027 0.00000 0.00005 0.00009 0.01850 D71 -1.92517 -0.00044 0.00000 -0.02691 -0.02688 -1.95205 D72 1.21053 -0.00023 0.00000 -0.02697 -0.02701 1.18352 D73 2.68374 0.00120 0.00000 -0.01193 -0.01198 2.67176 D74 -0.46375 0.00141 0.00000 -0.01198 -0.01211 -0.47585 D75 0.01355 -0.00031 0.00000 -0.01987 -0.01971 -0.00616 D76 -3.13393 -0.00010 0.00000 -0.01993 -0.01984 3.12942 D77 1.90257 0.00138 0.00000 0.03715 0.03697 1.93954 D78 -1.25135 0.00079 0.00000 0.03358 0.03334 -1.21801 D79 -0.04452 0.00074 0.00000 0.01927 0.01941 -0.02511 D80 3.08474 0.00014 0.00000 0.01570 0.01578 3.10052 D81 -2.70923 -0.00044 0.00000 0.01891 0.01900 -2.69023 D82 0.42003 -0.00103 0.00000 0.01534 0.01537 0.43541 D83 -0.04137 0.00076 0.00000 0.03189 0.03173 -0.00964 D84 3.10485 0.00061 0.00000 0.03198 0.03188 3.13673 D85 0.05255 -0.00087 0.00000 -0.03111 -0.03132 0.02122 D86 -3.07936 -0.00040 0.00000 -0.02825 -0.02840 -3.10776 Item Value Threshold Converged? Maximum Force 0.007119 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.123827 0.001800 NO RMS Displacement 0.028191 0.001200 NO Predicted change in Energy=-1.333090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490660 1.422263 0.745008 2 6 0 -0.255507 1.029587 0.238214 3 6 0 -0.939995 3.658132 0.081436 4 6 0 -1.841843 2.774764 0.667741 5 1 0 -2.102409 0.725378 1.336274 6 1 0 -2.722370 3.148300 1.210148 7 6 0 0.311578 1.728412 -0.946471 8 1 0 1.432382 1.644139 -0.947314 9 1 0 -0.038825 1.179245 -1.865241 10 6 0 -0.092453 3.194477 -1.052917 11 1 0 0.826290 3.835343 -1.146003 12 1 0 -0.690602 3.351055 -1.994359 13 1 0 -1.092230 4.746398 0.167733 14 1 0 0.126227 0.012665 0.426376 15 6 0 0.445544 3.443982 1.736347 16 1 0 -0.272816 3.926453 2.402702 17 6 0 0.837721 2.093242 1.791780 18 1 0 0.483741 1.345483 2.505126 19 6 0 1.583449 4.213720 1.165477 20 6 0 2.233218 2.027451 1.277902 21 8 0 2.645746 3.319376 0.893207 22 8 0 3.057308 1.137798 1.140445 23 8 0 1.776828 5.387859 0.894182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391631 0.000000 3 C 2.396387 2.720727 0.000000 4 C 1.399485 2.397206 1.391913 0.000000 5 H 1.099764 2.170097 3.395125 2.171362 0.000000 6 H 2.170868 3.393967 2.170434 1.099574 2.504158 7 C 2.490560 1.487758 2.519296 2.887518 3.470495 8 H 3.384872 2.152237 3.277601 3.821945 4.307394 9 H 2.996712 2.119876 3.278192 3.494646 3.835892 10 C 2.885872 2.525937 1.489987 2.489415 3.980528 11 H 3.842803 3.310380 2.158187 3.396090 4.940735 12 H 3.444483 3.250063 2.113154 2.957067 4.469955 13 H 3.397332 3.810480 1.102245 2.167779 4.307499 14 H 2.168598 1.102386 3.813823 3.400110 2.510516 15 C 2.969678 2.926633 2.168941 2.611878 3.747390 16 H 3.240688 3.616233 2.430103 2.607359 3.838171 17 C 2.639564 2.177172 2.921375 2.984626 3.274583 18 H 2.646162 2.405238 3.640006 3.290466 2.904981 19 C 4.173628 3.792134 2.802069 3.748460 5.077720 20 C 3.810183 2.875837 3.762968 4.187707 4.527302 21 O 4.553115 3.753588 3.692054 4.526134 5.428638 22 O 4.573981 3.435182 4.842728 5.186982 5.179876 23 O 5.140494 4.853372 3.321692 4.469264 6.081336 6 7 8 9 10 6 H 0.000000 7 C 3.983959 0.000000 8 H 4.917226 1.123968 0.000000 9 H 4.531734 1.126279 1.795318 0.000000 10 C 3.469879 1.524441 2.177113 2.173455 0.000000 11 H 4.314680 2.178050 2.282148 2.884543 1.124039 12 H 3.799745 2.176099 2.918377 2.271177 1.126327 13 H 2.509562 3.510039 4.152229 4.238777 2.213142 14 H 4.308249 2.205187 2.500954 2.576753 3.515687 15 C 3.224902 3.187262 3.378656 4.281948 2.851611 16 H 2.833377 4.048440 4.397643 5.081067 3.536895 17 C 3.758416 2.812108 2.838653 3.870081 3.189082 18 H 3.899521 3.477039 3.592834 4.404636 4.050981 19 C 4.435898 3.500677 3.330083 4.585309 2.961212 20 C 5.081215 2.954651 2.395799 3.970010 3.493338 21 O 5.380185 3.371042 2.768788 4.404102 3.361656 22 O 6.119776 3.499010 2.693604 4.315310 4.354510 23 O 5.035697 4.350462 4.186310 5.350088 3.477978 11 12 13 14 15 11 H 0.000000 12 H 1.804219 0.000000 13 H 2.497327 2.604406 0.000000 14 H 4.192294 4.203810 4.894871 0.000000 15 C 2.933610 3.900978 2.553740 3.686722 0.000000 16 H 3.716133 4.454187 2.517705 4.402594 1.092177 17 C 3.415497 4.272320 3.660803 2.588310 1.407613 18 H 4.432549 5.064264 4.417388 2.495080 2.235213 19 C 2.461584 3.987488 2.904909 4.507618 1.487688 20 C 3.335151 4.583486 4.436638 3.037082 2.326480 21 O 2.781190 4.412512 4.066347 4.183329 2.359513 22 O 4.181152 5.363985 5.584517 3.219790 3.534812 23 O 2.734261 4.310505 3.028316 5.642343 2.502042 16 17 18 19 20 16 H 0.000000 17 C 2.228717 0.000000 18 H 2.691519 1.092386 0.000000 19 C 2.249215 2.333408 3.351238 0.000000 20 C 3.339400 1.488561 2.243174 2.283552 0.000000 21 O 3.341426 2.362159 3.341976 1.415083 1.409694 22 O 4.523231 2.502734 2.920400 3.410892 1.220452 23 O 2.934686 3.541484 4.539605 1.220491 3.412898 21 22 23 21 O 0.000000 22 O 2.233784 0.000000 23 O 2.243579 4.445593 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 2.309003 -0.686650 -0.681149 2 6 0 1.395885 -1.371566 0.114930 3 6 0 1.357873 1.348630 0.152912 4 6 0 2.287643 0.712575 -0.664636 5 1 0 2.917437 -1.221308 -1.425078 6 1 0 2.867567 1.282273 -1.405037 7 6 0 0.977908 -0.794782 1.421084 8 1 0 -0.040144 -1.176402 1.706110 9 1 0 1.683894 -1.185427 2.206885 10 6 0 0.982172 0.729276 1.454952 11 1 0 -0.021734 1.103962 1.794433 12 1 0 1.732479 1.085213 2.215847 13 1 0 1.182212 2.432462 0.055973 14 1 0 1.269857 -2.461378 0.006844 15 6 0 -0.287968 0.692135 -1.097899 16 1 0 0.080527 1.317254 -1.914164 17 6 0 -0.299666 -0.715348 -1.082802 18 1 0 0.052373 -1.373902 -1.880099 19 6 0 -1.410066 1.154816 -0.237646 20 6 0 -1.448657 -1.128401 -0.231322 21 8 0 -2.085554 0.022379 0.275932 22 8 0 -1.938104 -2.198868 0.091237 23 8 0 -1.839995 2.245631 0.101299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177042 0.8790331 0.6732190 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.2764328379 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=899243. SCF Done: E(RAM1) = -0.501094015120E-01 A.U. after 15 cycles Convg = 0.3511D-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 -0.001281515 0.000538705 0.000546840 2 6 -0.001544347 0.000439634 -0.001992847 3 6 -0.001095943 -0.000269999 -0.000967029 4 6 -0.000483770 -0.001891041 0.001156593 5 1 -0.000062838 0.000076314 -0.000092197 6 1 -0.000393329 -0.000063420 -0.000353414 7 6 0.001318498 0.001375684 -0.002681887 8 1 0.000389131 -0.000275735 0.000043253 9 1 -0.000689110 0.000279106 0.000141592 10 6 0.000077220 -0.001174378 0.001300672 11 1 -0.000410493 0.000231888 0.000414208 12 1 0.000650409 -0.000352346 -0.000140273 13 1 0.000491852 0.000140443 -0.000810417 14 1 0.000700966 0.000629245 0.000600130 15 6 0.000748513 0.000462580 0.001082196 16 1 -0.000416894 0.000649498 -0.000148576 17 6 0.002090230 0.000241208 0.002611741 18 1 -0.000355643 0.000139818 0.000455583 19 6 0.002467885 -0.003264940 -0.001013225 20 6 -0.000056304 0.000563843 -0.000647610 21 8 -0.003112102 0.003397073 0.000600523 22 8 0.000008467 -0.000117573 -0.000405333 23 8 0.000959118 -0.001755609 0.000299477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003397073 RMS 0.001159757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004482017 RMS 0.000638031 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08368 -0.00151 -0.00070 0.00563 0.00839 Eigenvalues --- 0.00948 0.01055 0.01215 0.01710 0.01846 Eigenvalues --- 0.02058 0.02530 0.02657 0.02867 0.03023 Eigenvalues --- 0.03273 0.03390 0.03420 0.03575 0.03741 Eigenvalues --- 0.03808 0.04044 0.04276 0.04461 0.04921 Eigenvalues --- 0.05921 0.06516 0.06664 0.07114 0.07963 Eigenvalues --- 0.08462 0.09528 0.09960 0.10180 0.11446 Eigenvalues --- 0.12454 0.13461 0.15152 0.15961 0.20476 Eigenvalues --- 0.20995 0.26264 0.27824 0.30418 0.31168 Eigenvalues --- 0.33488 0.35085 0.38517 0.39037 0.39876 Eigenvalues --- 0.39903 0.40144 0.40405 0.40592 0.40663 Eigenvalues --- 0.42371 0.43632 0.45180 0.47797 0.48984 Eigenvalues --- 0.66097 0.94579 0.95670 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 0.67932 0.46601 -0.14622 -0.14382 0.13093 D30 D4 R1 D29 D82 1 -0.12417 0.11085 -0.10911 -0.10876 -0.10790 RFO step: Lambda0=3.509392193D-05 Lambda=-2.08621227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07185977 RMS(Int)= 0.00560958 Iteration 2 RMS(Cart)= 0.00562470 RMS(Int)= 0.00087733 Iteration 3 RMS(Cart)= 0.00004054 RMS(Int)= 0.00087644 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00087644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62980 0.00125 0.00000 0.00667 0.00654 2.63634 R2 2.64464 -0.00113 0.00000 -0.01217 -0.01170 2.63294 R3 2.07825 -0.00006 0.00000 -0.00122 -0.00122 2.07703 R4 2.81145 0.00119 0.00000 0.03072 0.03042 2.84187 R5 2.08321 -0.00024 0.00000 -0.00304 -0.00304 2.08017 R6 4.11426 0.00169 0.00000 0.03156 0.03082 4.14508 R7 2.63034 0.00136 0.00000 0.00393 0.00448 2.63481 R8 2.81567 -0.00035 0.00000 -0.00211 -0.00132 2.81435 R9 2.08294 0.00001 0.00000 0.00134 0.00134 2.08428 R10 4.09871 0.00171 0.00000 0.00030 0.00038 4.09908 R11 2.07789 0.00012 0.00000 -0.00040 -0.00040 2.07749 R12 2.12399 0.00041 0.00000 -0.00721 -0.00721 2.11678 R13 2.12836 -0.00004 0.00000 0.00134 0.00134 2.12970 R14 2.88078 -0.00197 0.00000 -0.01269 -0.01197 2.86881 R15 2.12413 -0.00024 0.00000 -0.00033 -0.00033 2.12380 R16 2.12845 -0.00028 0.00000 0.00054 0.00054 2.12899 R17 2.06391 0.00047 0.00000 0.00230 0.00230 2.06622 R18 2.66000 -0.00041 0.00000 0.00915 0.00860 2.66861 R19 2.81132 -0.00008 0.00000 0.00942 0.00946 2.82078 R20 2.06431 0.00032 0.00000 -0.00129 -0.00129 2.06302 R21 2.81297 -0.00007 0.00000 -0.00328 -0.00302 2.80995 R22 2.67412 -0.00448 0.00000 -0.02970 -0.03019 2.64393 R23 2.30639 -0.00160 0.00000 -0.00061 -0.00061 2.30579 R24 2.66394 -0.00041 0.00000 0.00027 -0.00013 2.66381 R25 2.30632 0.00014 0.00000 0.00119 0.00119 2.30751 A1 2.06611 -0.00012 0.00000 -0.00721 -0.00838 2.05773 A2 2.10679 0.00018 0.00000 0.00328 0.00346 2.11025 A3 2.09728 -0.00004 0.00000 0.01023 0.01045 2.10773 A4 2.08950 0.00061 0.00000 -0.01722 -0.02021 2.06930 A5 2.10073 -0.00023 0.00000 0.01798 0.01655 2.11728 A6 1.61877 0.00036 0.00000 0.00554 0.00680 1.62557 A7 2.02331 -0.00030 0.00000 0.01705 0.02041 2.04372 A8 1.71867 0.00002 0.00000 0.07046 0.07068 1.78935 A9 1.72642 -0.00058 0.00000 -0.12163 -0.12197 1.60445 A10 2.08489 0.00027 0.00000 0.00219 0.00086 2.08575 A11 2.09917 0.00044 0.00000 0.01290 0.01285 2.11202 A12 1.60064 0.00053 0.00000 0.01597 0.01661 1.61725 A13 2.03242 -0.00074 0.00000 -0.02579 -0.02483 2.00759 A14 1.75869 -0.00053 0.00000 0.01820 0.01804 1.77674 A15 1.69711 0.00013 0.00000 -0.00492 -0.00557 1.69154 A16 2.06463 -0.00063 0.00000 -0.01015 -0.01093 2.05370 A17 2.09673 0.00031 0.00000 0.01421 0.01378 2.11050 A18 2.10719 0.00037 0.00000 0.00568 0.00528 2.11246 A19 1.92354 0.00005 0.00000 0.01499 0.01683 1.94037 A20 1.87754 0.00043 0.00000 -0.01596 -0.01632 1.86122 A21 1.98921 -0.00105 0.00000 -0.03063 -0.03430 1.95491 A22 1.84738 0.00002 0.00000 0.01389 0.01356 1.86094 A23 1.91383 0.00059 0.00000 0.03242 0.03419 1.94801 A24 1.90658 0.00002 0.00000 -0.01286 -0.01346 1.89312 A25 1.97889 0.00105 0.00000 0.01515 0.01246 1.99136 A26 1.92897 -0.00072 0.00000 -0.00881 -0.00867 1.92030 A27 1.86608 0.00013 0.00000 0.01069 0.01201 1.87809 A28 1.91502 0.00007 0.00000 0.01491 0.01678 1.93180 A29 1.91008 -0.00073 0.00000 -0.01575 -0.01614 1.89393 A30 1.86042 0.00013 0.00000 -0.01885 -0.01917 1.84124 A31 1.57254 -0.00015 0.00000 0.05003 0.05029 1.62283 A32 1.87840 -0.00010 0.00000 -0.01175 -0.01205 1.86635 A33 1.71605 0.00045 0.00000 0.01625 0.01580 1.73185 A34 2.19337 0.00048 0.00000 0.00018 0.00025 2.19362 A35 2.10440 0.00046 0.00000 -0.00727 -0.00845 2.09596 A36 1.87393 -0.00098 0.00000 -0.02144 -0.02203 1.85189 A37 1.87634 -0.00045 0.00000 -0.00620 -0.00687 1.86947 A38 1.53963 0.00049 0.00000 -0.04343 -0.04272 1.49691 A39 1.77502 -0.00041 0.00000 -0.02172 -0.02121 1.75381 A40 2.20470 -0.00001 0.00000 0.03816 0.03825 2.24296 A41 1.86503 -0.00017 0.00000 0.00829 0.00742 1.87246 A42 2.09320 0.00037 0.00000 -0.00932 -0.01158 2.08162 A43 1.89760 0.00126 0.00000 0.01796 0.01764 1.91525 A44 2.35215 0.00074 0.00000 -0.00094 -0.00105 2.35111 A45 2.03342 -0.00199 0.00000 -0.01685 -0.01694 2.01648 A46 1.90503 -0.00034 0.00000 -0.00273 -0.00255 1.90248 A47 2.35198 0.00026 0.00000 0.00193 0.00183 2.35380 A48 2.02609 0.00008 0.00000 0.00086 0.00076 2.02685 A49 1.88286 0.00025 0.00000 -0.00142 -0.00222 1.88064 D1 -0.58293 -0.00001 0.00000 -0.06442 -0.06406 -0.64699 D2 2.96671 -0.00017 0.00000 -0.11805 -0.11850 2.84821 D3 1.18641 0.00033 0.00000 0.01799 0.01814 1.20455 D4 2.73096 -0.00015 0.00000 -0.10676 -0.10631 2.62466 D5 -0.00258 -0.00031 0.00000 -0.16039 -0.16075 -0.16333 D6 -1.78287 0.00018 0.00000 -0.02435 -0.02411 -1.80698 D7 0.00550 -0.00007 0.00000 -0.03556 -0.03546 -0.02996 D8 -2.95444 -0.00041 0.00000 -0.09593 -0.09587 -3.05031 D9 2.97576 0.00010 0.00000 0.00584 0.00602 2.98177 D10 0.01581 -0.00024 0.00000 -0.05452 -0.05439 -0.03858 D11 2.69545 0.00013 0.00000 0.18623 0.18592 2.88138 D12 -1.58146 0.00042 0.00000 0.20167 0.20159 -1.37987 D13 0.53515 0.00008 0.00000 0.15436 0.15347 0.68863 D14 -0.83670 0.00029 0.00000 0.23822 0.23771 -0.59899 D15 1.16957 0.00058 0.00000 0.25366 0.25338 1.42295 D16 -2.99700 0.00024 0.00000 0.20636 0.20526 -2.79174 D17 0.98333 -0.00044 0.00000 0.14159 0.14143 1.12476 D18 2.98960 -0.00015 0.00000 0.15703 0.15710 -3.13648 D19 -1.17697 -0.00049 0.00000 0.10972 0.10898 -1.06799 D20 -0.99569 -0.00052 0.00000 0.01773 0.01756 -0.97813 D21 1.23310 -0.00044 0.00000 0.04096 0.04178 1.27488 D22 -2.95182 0.00001 0.00000 0.01996 0.02051 -2.93131 D23 1.10908 0.00018 0.00000 0.01139 0.01027 1.11935 D24 -2.94532 0.00025 0.00000 0.03463 0.03450 -2.91082 D25 -0.84706 0.00070 0.00000 0.01362 0.01323 -0.83383 D26 -3.11308 -0.00028 0.00000 0.01659 0.01425 -3.09883 D27 -0.88429 -0.00020 0.00000 0.03982 0.03847 -0.84582 D28 1.21397 0.00025 0.00000 0.01882 0.01721 1.23117 D29 0.59596 -0.00026 0.00000 0.03806 0.03845 0.63441 D30 -2.72842 0.00008 0.00000 0.09971 0.09985 -2.62857 D31 -2.94332 -0.00052 0.00000 0.00176 0.00211 -2.94122 D32 0.01549 -0.00019 0.00000 0.06341 0.06351 0.07899 D33 -1.20843 0.00000 0.00000 0.00720 0.00745 -1.20098 D34 1.75038 0.00034 0.00000 0.06885 0.06885 1.81923 D35 -0.59208 0.00003 0.00000 0.05539 0.05682 -0.53526 D36 -2.75054 -0.00029 0.00000 0.03136 0.03208 -2.71846 D37 1.51449 -0.00015 0.00000 0.05228 0.05261 1.56710 D38 2.93238 0.00003 0.00000 0.08199 0.08305 3.01543 D39 0.77392 -0.00029 0.00000 0.05796 0.05830 0.83222 D40 -1.24424 -0.00015 0.00000 0.07888 0.07884 -1.16540 D41 1.12147 0.00041 0.00000 0.08572 0.08766 1.20913 D42 -1.03699 0.00009 0.00000 0.06169 0.06291 -0.97407 D43 -3.05515 0.00023 0.00000 0.08261 0.08345 -2.97170 D44 -1.15597 -0.00035 0.00000 0.01450 0.01503 -1.14094 D45 1.07392 0.00007 0.00000 0.03195 0.03293 1.10685 D46 3.01621 -0.00084 0.00000 0.01183 0.01180 3.02802 D47 3.02535 -0.00068 0.00000 0.00579 0.00698 3.03233 D48 -1.02795 -0.00025 0.00000 0.02323 0.02488 -1.00307 D49 0.91435 -0.00116 0.00000 0.00312 0.00376 0.91811 D50 0.95256 0.00019 0.00000 0.02968 0.03020 0.98276 D51 -3.10073 0.00062 0.00000 0.04713 0.04810 -3.05263 D52 -1.15844 -0.00029 0.00000 0.02702 0.02698 -1.13146 D53 0.03681 -0.00007 0.00000 -0.14224 -0.14162 -0.10481 D54 2.20287 -0.00019 0.00000 -0.13137 -0.13060 2.07228 D55 -2.04471 -0.00042 0.00000 -0.15467 -0.15358 -2.19829 D56 -2.12873 0.00017 0.00000 -0.16479 -0.16464 -2.29337 D57 0.03734 0.00005 0.00000 -0.15392 -0.15362 -0.11628 D58 2.07294 -0.00017 0.00000 -0.17722 -0.17660 1.89634 D59 2.13722 -0.00020 0.00000 -0.19229 -0.19253 1.94468 D60 -1.97990 -0.00032 0.00000 -0.18142 -0.18151 -2.16141 D61 0.05570 -0.00054 0.00000 -0.20472 -0.20450 -0.14880 D62 -0.04344 0.00039 0.00000 -0.02936 -0.02952 -0.07296 D63 -1.80674 0.00012 0.00000 0.01548 0.01617 -1.79057 D64 1.85075 -0.00034 0.00000 -0.05298 -0.05322 1.79753 D65 1.75972 0.00034 0.00000 0.02758 0.02774 1.78746 D66 -0.00358 0.00006 0.00000 0.07242 0.07343 0.06985 D67 -2.62927 -0.00039 0.00000 0.00396 0.00404 -2.62523 D68 -1.87569 0.00033 0.00000 -0.03402 -0.03356 -1.90925 D69 2.64419 0.00005 0.00000 0.01083 0.01213 2.65632 D70 0.01850 -0.00041 0.00000 -0.05763 -0.05726 -0.03876 D71 -1.95205 0.00048 0.00000 0.07961 0.08044 -1.87162 D72 1.18352 0.00035 0.00000 0.11715 0.11743 1.30095 D73 2.67176 0.00029 0.00000 0.01225 0.01336 2.68512 D74 -0.47585 0.00016 0.00000 0.04979 0.05035 -0.42550 D75 -0.00616 0.00027 0.00000 0.06725 0.06723 0.06108 D76 3.12942 0.00014 0.00000 0.10479 0.10423 -3.04954 D77 1.93954 -0.00032 0.00000 0.01683 0.01656 1.95610 D78 -1.21801 -0.00025 0.00000 0.02131 0.02049 -1.19752 D79 -0.02511 0.00041 0.00000 0.02976 0.03034 0.00523 D80 3.10052 0.00048 0.00000 0.03423 0.03427 3.13480 D81 -2.69023 0.00011 0.00000 -0.04980 -0.04839 -2.73862 D82 0.43541 0.00018 0.00000 -0.04532 -0.04446 0.39095 D83 -0.00964 -0.00002 0.00000 -0.04807 -0.04837 -0.05801 D84 3.13673 0.00008 0.00000 -0.07789 -0.07754 3.05919 D85 0.02122 -0.00024 0.00000 0.01229 0.01198 0.03320 D86 -3.10776 -0.00029 0.00000 0.00874 0.00885 -3.09890 Item Value Threshold Converged? Maximum Force 0.004482 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.424675 0.001800 NO RMS Displacement 0.073333 0.001200 NO Predicted change in Energy=-1.704055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483243 1.419171 0.755129 2 6 0 -0.237808 1.035227 0.257380 3 6 0 -0.919331 3.635038 0.075894 4 6 0 -1.844299 2.760312 0.644501 5 1 0 -2.104505 0.714964 1.326258 6 1 0 -2.775000 3.133819 1.094928 7 6 0 0.264099 1.684497 -1.002825 8 1 0 1.359398 1.498163 -1.145450 9 1 0 -0.263553 1.176931 -1.859602 10 6 0 -0.061477 3.166599 -1.047774 11 1 0 0.879988 3.778614 -1.094233 12 1 0 -0.609222 3.383589 -2.008058 13 1 0 -1.062844 4.727308 0.129394 14 1 0 0.223748 0.078693 0.546724 15 6 0 0.430886 3.465876 1.765115 16 1 0 -0.276613 3.939589 2.451086 17 6 0 0.855356 2.120102 1.819236 18 1 0 0.519673 1.327934 2.491248 19 6 0 1.586066 4.243108 1.226967 20 6 0 2.235561 2.069698 1.268286 21 8 0 2.629586 3.371338 0.897440 22 8 0 3.059756 1.186743 1.089034 23 8 0 1.814105 5.428209 1.047117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395089 0.000000 3 C 2.385252 2.693776 0.000000 4 C 1.393291 2.388848 1.394284 0.000000 5 H 1.099119 2.174770 3.390410 2.171624 0.000000 6 H 2.173504 3.397487 2.175583 1.099362 2.520702 7 C 2.492791 1.503855 2.523639 2.883818 3.460478 8 H 3.420387 2.175617 3.354180 3.880802 4.326820 9 H 2.895365 2.121876 3.196636 3.358033 3.708399 10 C 2.885374 2.505447 1.489288 2.491449 3.977500 11 H 3.817325 3.256147 2.151130 3.388491 4.914461 12 H 3.501150 3.284047 2.121851 2.991648 4.524941 13 H 3.392941 3.785303 1.102955 2.178320 4.314678 14 H 2.180398 1.100778 3.765090 3.387841 2.536391 15 C 2.978753 2.937426 2.169140 2.632502 3.766739 16 H 3.268752 3.639941 2.479389 2.666849 3.873582 17 C 2.663208 2.193480 2.912694 3.012974 3.313340 18 H 2.652189 2.376892 3.636948 3.324236 2.935855 19 C 4.197370 3.815379 2.823425 3.782242 5.106660 20 C 3.809990 2.865243 3.718256 4.184652 4.546959 21 O 4.554841 3.753537 3.652299 4.522497 5.445349 22 O 4.561179 3.404194 4.780558 5.169477 5.191189 23 O 5.199053 4.912466 3.410338 4.545734 6.135805 6 7 8 9 10 6 H 0.000000 7 C 3.967018 0.000000 8 H 4.978746 1.120153 0.000000 9 H 4.343504 1.126989 1.801991 0.000000 10 C 3.457666 1.518106 2.193651 2.158396 0.000000 11 H 4.308958 2.184720 2.330861 2.943166 1.123867 12 H 3.792295 2.158726 2.859089 2.238496 1.126611 13 H 2.530403 3.507334 4.233185 4.147305 2.196422 14 H 4.315880 2.231891 2.483556 2.689608 3.486967 15 C 3.291978 3.295850 3.633927 4.342820 2.871295 16 H 2.954719 4.160206 4.644584 5.120007 3.589682 17 C 3.838194 2.916053 3.070868 3.959214 3.186768 18 H 4.008217 3.521505 3.736266 4.423362 4.030273 19 C 4.501872 3.642261 3.635171 4.727519 3.007943 20 C 5.125244 3.031994 2.630672 4.101985 3.441469 21 O 5.413406 3.471595 3.048862 4.559271 3.326800 22 O 6.151058 3.526944 2.825087 4.442852 4.269412 23 O 5.130925 4.540943 4.523204 5.553291 3.608499 11 12 13 14 15 11 H 0.000000 12 H 1.791331 0.000000 13 H 2.484326 2.565161 0.000000 14 H 4.100342 4.259471 4.841395 0.000000 15 C 2.911249 3.914771 2.549122 3.605606 0.000000 16 H 3.732683 4.505966 2.574667 4.333991 1.093395 17 C 3.352547 4.288306 3.651380 2.487080 1.412166 18 H 4.357904 5.073842 4.431529 2.330096 2.259634 19 C 2.470278 4.002930 2.907892 4.434072 1.492693 20 C 3.215504 4.533600 4.386278 2.920984 2.335167 21 O 2.682113 4.351086 4.007816 4.092990 2.365604 22 O 4.029372 5.280105 5.518364 3.092703 3.544361 23 O 2.859916 4.403076 3.100050 5.603299 2.505906 16 17 18 19 20 16 H 0.000000 17 C 2.234082 0.000000 18 H 2.730646 1.091702 0.000000 19 C 2.249480 2.322041 3.351691 0.000000 20 C 3.347615 1.486961 2.233858 2.268758 0.000000 21 O 3.344057 2.358642 3.341774 1.399109 1.409627 22 O 4.534832 2.502745 2.904851 3.395903 1.221081 23 O 2.925443 3.529722 4.535782 1.220169 3.392070 21 22 23 21 O 0.000000 22 O 2.234773 0.000000 23 O 2.217686 4.420797 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 2.332037 -0.522990 -0.759050 2 6 0 1.465228 -1.297398 0.012448 3 6 0 1.277294 1.382236 0.214118 4 6 0 2.248266 0.862770 -0.641098 5 1 0 2.971434 -0.984421 -1.524763 6 1 0 2.846402 1.521869 -1.286402 7 6 0 1.137941 -0.837633 1.406392 8 1 0 0.246252 -1.380437 1.812590 9 1 0 2.013534 -1.125258 2.055016 10 6 0 0.958031 0.667912 1.481317 11 1 0 -0.082564 0.927108 1.817553 12 1 0 1.641806 1.070553 2.281057 13 1 0 1.034038 2.458027 0.210891 14 1 0 1.283477 -2.357567 -0.221478 15 6 0 -0.345327 0.743593 -1.076000 16 1 0 -0.045717 1.418385 -1.882476 17 6 0 -0.302176 -0.667114 -1.123500 18 1 0 0.080386 -1.309099 -1.919311 19 6 0 -1.500875 1.093207 -0.198155 20 6 0 -1.386143 -1.172265 -0.239820 21 8 0 -2.070135 -0.074674 0.320982 22 8 0 -1.793783 -2.278832 0.077003 23 8 0 -2.047921 2.134374 0.126693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204334 0.8630175 0.6690904 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.3123178145 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=899243. SCF Done: E(RAM1) = -0.477156477961E-01 A.U. after 16 cycles Convg = 0.3886D-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 0.000859268 -0.005069741 -0.001589170 2 6 0.005782114 0.002981155 -0.005507559 3 6 0.000052901 0.003852310 -0.000087937 4 6 -0.003032548 0.001912085 -0.002307456 5 1 0.000790480 0.000465970 0.001686540 6 1 0.001317500 0.000209364 0.002235748 7 6 -0.006197701 -0.005477362 0.011672918 8 1 0.000798187 0.001417960 0.002349033 9 1 0.001104524 -0.001136714 0.000341851 10 6 0.003690271 0.003470010 -0.001748821 11 1 0.001201724 -0.000672166 0.001259488 12 1 -0.001097918 0.000549736 0.000372957 13 1 -0.000798687 -0.000381114 0.000908891 14 1 -0.002285070 -0.002301214 -0.004101979 15 6 0.005905407 -0.004575822 0.000679157 16 1 -0.001297837 -0.000267974 -0.002561675 17 6 -0.002472358 0.000178665 -0.004530783 18 1 -0.001026437 0.002871536 0.003049184 19 6 -0.005727704 0.005709490 0.001405072 20 6 0.000255436 -0.002227585 -0.001252446 21 8 0.005279066 -0.005989950 -0.000835454 22 8 -0.001100603 0.000825831 -0.000281841 23 8 -0.002000015 0.003655530 -0.001155718 ------------------------------------------------------------------- Cartesian Forces: Max 0.011672918 RMS 0.003167609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011440971 RMS 0.001785924 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08344 -0.00270 0.00017 0.00256 0.00764 Eigenvalues --- 0.00967 0.01054 0.01447 0.01717 0.01851 Eigenvalues --- 0.02057 0.02619 0.02654 0.02867 0.03029 Eigenvalues --- 0.03295 0.03375 0.03490 0.03666 0.03726 Eigenvalues --- 0.03805 0.04064 0.04277 0.04455 0.05016 Eigenvalues --- 0.05886 0.06516 0.06650 0.07154 0.07937 Eigenvalues --- 0.08480 0.09582 0.10108 0.10190 0.11453 Eigenvalues --- 0.12394 0.13348 0.15131 0.15828 0.20465 Eigenvalues --- 0.21178 0.26457 0.27894 0.30308 0.31101 Eigenvalues --- 0.33347 0.34938 0.38516 0.38991 0.39876 Eigenvalues --- 0.39904 0.40145 0.40402 0.40592 0.40663 Eigenvalues --- 0.42356 0.43628 0.45085 0.47738 0.48820 Eigenvalues --- 0.66033 0.94592 0.95671 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 -0.67724 -0.46699 0.14836 0.14270 -0.13274 D30 D4 D29 R1 D82 1 0.12520 -0.11246 0.10922 0.10914 0.10420 RFO step: Lambda0=3.690255442D-09 Lambda=-4.88751413D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10387890 RMS(Int)= 0.00417110 Iteration 2 RMS(Cart)= 0.00537850 RMS(Int)= 0.00151320 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00151317 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 -0.00066 0.00000 0.00491 0.00488 2.64122 R2 2.63294 0.00436 0.00000 -0.00038 0.00043 2.63337 R3 2.07703 0.00013 0.00000 -0.00054 -0.00054 2.07649 R4 2.84187 -0.01144 0.00000 -0.04686 -0.04645 2.79543 R5 2.08017 -0.00004 0.00000 0.00309 0.00309 2.08326 R6 4.14508 -0.00084 0.00000 0.03176 0.03224 4.17732 R7 2.63481 0.00179 0.00000 0.02236 0.02313 2.65794 R8 2.81435 -0.00021 0.00000 0.00325 0.00213 2.81648 R9 2.08428 -0.00023 0.00000 -0.00132 -0.00132 2.08296 R10 4.09908 -0.00398 0.00000 -0.11531 -0.11567 3.98341 R11 2.07749 -0.00013 0.00000 -0.00059 -0.00059 2.07691 R12 2.11678 0.00025 0.00000 0.00744 0.00744 2.12422 R13 2.12970 -0.00027 0.00000 0.00019 0.00019 2.12989 R14 2.86881 0.00362 0.00000 0.01490 0.01406 2.88286 R15 2.12380 0.00059 0.00000 -0.00065 -0.00065 2.12315 R16 2.12899 0.00032 0.00000 -0.00220 -0.00220 2.12679 R17 2.06622 -0.00088 0.00000 0.00177 0.00177 2.06799 R18 2.66861 -0.00244 0.00000 -0.00647 -0.00647 2.66213 R19 2.82078 -0.00077 0.00000 -0.00789 -0.00787 2.81291 R20 2.06302 0.00011 0.00000 0.00205 0.00205 2.06507 R21 2.80995 0.00021 0.00000 -0.00439 -0.00437 2.80558 R22 2.64393 0.00813 0.00000 0.02208 0.02203 2.66596 R23 2.30579 0.00335 0.00000 0.00142 0.00142 2.30721 R24 2.66381 0.00100 0.00000 0.00473 0.00467 2.66848 R25 2.30751 -0.00130 0.00000 -0.00132 -0.00132 2.30619 A1 2.05773 -0.00023 0.00000 -0.00376 -0.00531 2.05242 A2 2.11025 0.00007 0.00000 0.00247 0.00311 2.11336 A3 2.10773 0.00007 0.00000 -0.00120 -0.00066 2.10707 A4 2.06930 0.00069 0.00000 0.01009 0.01057 2.07986 A5 2.11728 -0.00029 0.00000 0.00573 0.00675 2.12403 A6 1.62557 0.00156 0.00000 -0.03732 -0.03901 1.58656 A7 2.04372 -0.00043 0.00000 -0.01767 -0.01893 2.02479 A8 1.78935 -0.00417 0.00000 -0.00938 -0.01044 1.77891 A9 1.60445 0.00257 0.00000 0.05300 0.05548 1.65993 A10 2.08575 -0.00034 0.00000 0.00292 0.00433 2.09008 A11 2.11202 -0.00050 0.00000 -0.02578 -0.02667 2.08536 A12 1.61725 0.00199 0.00000 0.04771 0.04558 1.66283 A13 2.00759 0.00149 0.00000 0.01858 0.01841 2.02600 A14 1.77674 -0.00396 0.00000 -0.06536 -0.06621 1.71053 A15 1.69154 0.00019 0.00000 0.02397 0.02723 1.71877 A16 2.05370 -0.00029 0.00000 0.01180 0.01091 2.06461 A17 2.11050 0.00002 0.00000 -0.00610 -0.00594 2.10456 A18 2.11246 0.00015 0.00000 -0.00773 -0.00730 2.10517 A19 1.94037 -0.00190 0.00000 -0.01781 -0.01767 1.92270 A20 1.86122 -0.00142 0.00000 -0.00778 -0.00790 1.85333 A21 1.95491 0.00411 0.00000 0.03278 0.03296 1.98786 A22 1.86094 0.00104 0.00000 0.01542 0.01534 1.87628 A23 1.94801 -0.00141 0.00000 -0.01900 -0.01998 1.92803 A24 1.89312 -0.00055 0.00000 -0.00356 -0.00249 1.89063 A25 1.99136 -0.00239 0.00000 -0.01973 -0.02078 1.97058 A26 1.92030 0.00064 0.00000 0.00671 0.00688 1.92718 A27 1.87809 0.00021 0.00000 0.00776 0.00804 1.88612 A28 1.93180 0.00063 0.00000 -0.00840 -0.00913 1.92267 A29 1.89393 0.00085 0.00000 0.00981 0.01120 1.90513 A30 1.84124 0.00025 0.00000 0.00651 0.00632 1.84756 A31 1.62283 -0.00032 0.00000 -0.07409 -0.07205 1.55078 A32 1.86635 0.00099 0.00000 0.04283 0.03590 1.90225 A33 1.73185 -0.00303 0.00000 0.03346 0.03564 1.76749 A34 2.19362 -0.00084 0.00000 0.02066 0.02147 2.21509 A35 2.09596 -0.00073 0.00000 -0.03462 -0.03500 2.06096 A36 1.85189 0.00271 0.00000 0.01637 0.01652 1.86842 A37 1.86947 0.00092 0.00000 -0.01717 -0.02328 1.84618 A38 1.49691 0.00126 0.00000 0.09326 0.09853 1.59544 A39 1.75381 -0.00214 0.00000 -0.09798 -0.09710 1.65671 A40 2.24296 -0.00202 0.00000 -0.06226 -0.06408 2.17888 A41 1.87246 0.00076 0.00000 -0.00206 -0.00221 1.87024 A42 2.08162 0.00111 0.00000 0.06940 0.07184 2.15345 A43 1.91525 -0.00291 0.00000 -0.01615 -0.01624 1.89900 A44 2.35111 -0.00112 0.00000 0.00307 0.00306 2.35417 A45 2.01648 0.00404 0.00000 0.01341 0.01344 2.02992 A46 1.90248 -0.00015 0.00000 -0.00165 -0.00171 1.90077 A47 2.35380 0.00003 0.00000 0.00236 0.00233 2.35614 A48 2.02685 0.00012 0.00000 -0.00055 -0.00058 2.02627 A49 1.88064 -0.00039 0.00000 0.00460 0.00451 1.88515 D1 -0.64699 0.00132 0.00000 0.03477 0.03441 -0.61258 D2 2.84821 0.00149 0.00000 0.04425 0.04341 2.89162 D3 1.20455 -0.00246 0.00000 0.00433 0.00164 1.20620 D4 2.62466 0.00213 0.00000 0.05648 0.05725 2.68191 D5 -0.16333 0.00230 0.00000 0.06595 0.06625 -0.09708 D6 -1.80698 -0.00165 0.00000 0.02604 0.02448 -1.78250 D7 -0.02996 -0.00007 0.00000 -0.00241 -0.00219 -0.03215 D8 -3.05031 0.00106 0.00000 0.01688 0.01823 -3.03208 D9 2.98177 -0.00089 0.00000 -0.02380 -0.02465 2.95712 D10 -0.03858 0.00025 0.00000 -0.00451 -0.00422 -0.04280 D11 2.88138 -0.00086 0.00000 -0.04653 -0.04731 2.83407 D12 -1.37987 -0.00142 0.00000 -0.04189 -0.04262 -1.42249 D13 0.68863 -0.00068 0.00000 -0.03271 -0.03201 0.65661 D14 -0.59899 -0.00101 0.00000 -0.05116 -0.05101 -0.65000 D15 1.42295 -0.00157 0.00000 -0.04652 -0.04632 1.37663 D16 -2.79174 -0.00083 0.00000 -0.03734 -0.03571 -2.82745 D17 1.12476 -0.00045 0.00000 -0.00004 0.00178 1.12654 D18 -3.13648 -0.00101 0.00000 0.00460 0.00646 -3.13002 D19 -1.06799 -0.00027 0.00000 0.01379 0.01707 -1.05092 D20 -0.97813 0.00011 0.00000 -0.15956 -0.15722 -1.13535 D21 1.27488 -0.00145 0.00000 -0.19667 -0.19492 1.07996 D22 -2.93131 -0.00014 0.00000 -0.11194 -0.11327 -3.04458 D23 1.11935 0.00048 0.00000 -0.16163 -0.15857 0.96078 D24 -2.91082 -0.00108 0.00000 -0.19874 -0.19628 -3.10710 D25 -0.83383 0.00023 0.00000 -0.11401 -0.11463 -0.94846 D26 -3.09883 0.00007 0.00000 -0.16709 -0.16475 3.01961 D27 -0.84582 -0.00149 0.00000 -0.20421 -0.20245 -1.04827 D28 1.23117 -0.00018 0.00000 -0.11947 -0.12080 1.11037 D29 0.63441 -0.00183 0.00000 -0.02322 -0.02257 0.61184 D30 -2.62857 -0.00298 0.00000 -0.04241 -0.04290 -2.67147 D31 -2.94122 0.00028 0.00000 -0.02993 -0.02820 -2.96941 D32 0.07899 -0.00087 0.00000 -0.04912 -0.04853 0.03046 D33 -1.20098 0.00166 0.00000 0.02387 0.02650 -1.17448 D34 1.81923 0.00051 0.00000 0.00467 0.00617 1.82539 D35 -0.53526 0.00118 0.00000 0.01831 0.01784 -0.51742 D36 -2.71846 0.00164 0.00000 0.03911 0.04001 -2.67844 D37 1.56710 0.00090 0.00000 0.02373 0.02442 1.59152 D38 3.01543 -0.00036 0.00000 0.03508 0.03397 3.04939 D39 0.83222 0.00010 0.00000 0.05587 0.05615 0.88837 D40 -1.16540 -0.00064 0.00000 0.04050 0.04055 -1.12485 D41 1.20913 0.00104 0.00000 0.03607 0.03266 1.24179 D42 -0.97407 0.00150 0.00000 0.05687 0.05484 -0.91924 D43 -2.97170 0.00075 0.00000 0.04149 0.03924 -2.93246 D44 -1.14094 -0.00038 0.00000 -0.17529 -0.17595 -1.31690 D45 1.10685 -0.00113 0.00000 -0.17146 -0.17339 0.93346 D46 3.02802 0.00093 0.00000 -0.12872 -0.12878 2.89924 D47 3.03233 0.00014 0.00000 -0.17955 -0.17931 2.85302 D48 -1.00307 -0.00061 0.00000 -0.17572 -0.17675 -1.17981 D49 0.91811 0.00144 0.00000 -0.13298 -0.13213 0.78597 D50 0.98276 -0.00052 0.00000 -0.19020 -0.18965 0.79312 D51 -3.05263 -0.00127 0.00000 -0.18637 -0.18709 3.04347 D52 -1.13146 0.00079 0.00000 -0.14363 -0.14247 -1.27393 D53 -0.10481 -0.00006 0.00000 0.01192 0.01169 -0.09312 D54 2.07228 -0.00053 0.00000 -0.00105 -0.00189 2.07039 D55 -2.19829 0.00061 0.00000 0.00782 0.00709 -2.19120 D56 -2.29337 0.00037 0.00000 0.02498 0.02564 -2.26772 D57 -0.11628 -0.00010 0.00000 0.01201 0.01206 -0.10421 D58 1.89634 0.00104 0.00000 0.02088 0.02104 1.91738 D59 1.94468 0.00026 0.00000 0.01935 0.01996 1.96465 D60 -2.16141 -0.00021 0.00000 0.00638 0.00639 -2.15503 D61 -0.14880 0.00093 0.00000 0.01524 0.01536 -0.13343 D62 -0.07296 0.00010 0.00000 0.17717 0.17900 0.10604 D63 -1.79057 -0.00152 0.00000 0.09274 0.09591 -1.69466 D64 1.79753 -0.00162 0.00000 0.05858 0.06085 1.85838 D65 1.78746 0.00005 0.00000 0.12477 0.12356 1.91102 D66 0.06985 -0.00157 0.00000 0.04034 0.04048 0.11033 D67 -2.62523 -0.00166 0.00000 0.00619 0.00542 -2.61981 D68 -1.90925 0.00202 0.00000 0.11711 0.11692 -1.79233 D69 2.65632 0.00040 0.00000 0.03268 0.03384 2.69016 D70 -0.03876 0.00031 0.00000 -0.00147 -0.00122 -0.03998 D71 -1.87162 -0.00116 0.00000 -0.07588 -0.07200 -1.94361 D72 1.30095 -0.00170 0.00000 -0.09028 -0.08709 1.21386 D73 2.68512 0.00126 0.00000 0.00017 0.00037 2.68549 D74 -0.42550 0.00071 0.00000 -0.01423 -0.01472 -0.44022 D75 0.06108 -0.00045 0.00000 -0.01267 -0.01342 0.04766 D76 -3.04954 -0.00099 0.00000 -0.02707 -0.02851 -3.07805 D77 1.95610 0.00007 0.00000 -0.04555 -0.04806 1.90804 D78 -1.19752 0.00023 0.00000 -0.02887 -0.03091 -1.22843 D79 0.00523 -0.00031 0.00000 0.01401 0.01448 0.01971 D80 3.13480 -0.00015 0.00000 0.03069 0.03162 -3.11676 D81 -2.73862 0.00055 0.00000 0.02119 0.02075 -2.71787 D82 0.39095 0.00070 0.00000 0.03787 0.03789 0.42884 D83 -0.05801 0.00033 0.00000 0.02178 0.02280 -0.03521 D84 3.05919 0.00068 0.00000 0.03303 0.03464 3.09383 D85 0.03320 0.00001 0.00000 -0.02183 -0.02287 0.01033 D86 -3.09890 -0.00011 0.00000 -0.03502 -0.03639 -3.13529 Item Value Threshold Converged? Maximum Force 0.011441 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.505553 0.001800 NO RMS Displacement 0.103978 0.001200 NO Predicted change in Energy=-4.144444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447212 1.360291 0.740850 2 6 0 -0.189059 1.041260 0.222425 3 6 0 -0.963889 3.634299 0.129678 4 6 0 -1.854061 2.691446 0.674586 5 1 0 -2.030085 0.622726 1.309788 6 1 0 -2.786475 3.015876 1.157561 7 6 0 0.302970 1.763106 -0.971351 8 1 0 1.415501 1.635973 -1.069803 9 1 0 -0.175438 1.262459 -1.860624 10 6 0 -0.069180 3.242357 -0.996031 11 1 0 0.859138 3.875225 -0.997538 12 1 0 -0.600486 3.473459 -1.960883 13 1 0 -1.192926 4.709113 0.215020 14 1 0 0.299774 0.077451 0.440209 15 6 0 0.447136 3.492441 1.689244 16 1 0 -0.224962 4.081007 2.321252 17 6 0 0.804352 2.140830 1.862721 18 1 0 0.371077 1.471549 2.610061 19 6 0 1.620344 4.179711 1.083474 20 6 0 2.174425 1.976163 1.315032 21 8 0 2.632860 3.226561 0.845605 22 8 0 2.945642 1.039065 1.186929 23 8 0 1.880880 5.333153 0.779591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397674 0.000000 3 C 2.403797 2.707917 0.000000 4 C 1.393517 2.387425 1.406521 0.000000 5 H 1.098833 2.178740 3.405731 2.171191 0.000000 6 H 2.169847 3.394136 2.181928 1.099052 2.514452 7 C 2.481336 1.479276 2.513675 2.867701 3.456474 8 H 3.398469 2.144330 3.330700 3.853175 4.308270 9 H 2.897352 2.094806 3.195088 3.359624 3.728336 10 C 2.908247 2.518697 1.490418 2.506046 4.003051 11 H 3.829639 3.258586 2.156871 3.399821 4.924440 12 H 3.532956 3.294191 2.127998 3.021373 4.568120 13 H 3.399377 3.802755 1.102255 2.172390 4.312529 14 H 2.188156 1.102414 3.787406 3.395131 2.545926 15 C 3.005672 2.926531 2.107928 2.639437 3.809970 16 H 3.375479 3.694106 2.355537 2.701176 4.030041 17 C 2.633890 2.210540 2.891463 2.963445 3.262577 18 H 2.610078 2.489921 3.551326 3.191466 2.859508 19 C 4.180481 3.723603 2.808107 3.801791 5.101861 20 C 3.718230 2.766566 3.742124 4.141316 4.416981 21 O 4.487864 3.623137 3.689906 4.521953 5.360828 22 O 4.427114 3.279729 4.810141 5.101962 4.994627 23 O 5.182792 4.797440 3.376567 4.575962 6.145314 6 7 8 9 10 6 H 0.000000 7 C 3.955550 0.000000 8 H 4.951958 1.124091 0.000000 9 H 4.359063 1.127088 1.815488 0.000000 10 C 3.474615 1.525545 2.188651 2.163055 0.000000 11 H 4.321276 2.184275 2.308465 2.939696 1.123521 12 H 3.835704 2.172720 2.869596 2.253717 1.125447 13 H 2.508951 3.510575 4.230703 4.150061 2.209258 14 H 4.321328 2.198624 2.440077 2.631332 3.495075 15 C 3.311501 3.176499 3.463603 4.238158 2.745874 16 H 3.008326 4.061110 4.490943 5.043288 3.425196 17 C 3.762578 2.902762 3.037776 3.949028 3.185731 18 H 3.803266 3.593906 3.828741 4.508817 4.041471 19 C 4.558514 3.434787 3.339038 4.516958 2.838568 20 C 5.071127 2.962311 2.525695 4.014477 3.460928 21 O 5.432393 3.297183 2.771412 4.366682 3.269999 22 O 6.063482 3.487997 2.791141 4.367909 4.325386 23 O 5.224638 4.277948 4.160046 5.269699 3.365560 11 12 13 14 15 11 H 0.000000 12 H 1.794422 0.000000 13 H 2.525199 2.571455 0.000000 14 H 4.099158 4.255418 4.871464 0.000000 15 C 2.745007 3.797538 2.518616 3.639225 0.000000 16 H 3.497425 4.341291 2.401600 4.454451 1.094331 17 C 3.345475 4.285955 3.646931 2.556497 1.408740 18 H 4.362411 5.083808 4.320202 2.580088 2.222092 19 C 2.236684 3.833926 2.991482 4.357320 1.488528 20 C 3.268699 4.546827 4.474158 2.807978 2.328660 21 O 2.638944 4.288572 4.151172 3.940118 2.357925 22 O 4.143573 5.330104 5.616191 2.912544 3.537500 23 O 2.515491 4.138337 3.186918 5.498862 2.504259 16 17 18 19 20 16 H 0.000000 17 C 2.243663 0.000000 18 H 2.692201 1.092787 0.000000 19 C 2.224182 2.330258 3.350414 0.000000 20 C 3.346625 1.484647 2.276796 2.283911 0.000000 21 O 3.327876 2.357282 3.362891 1.410768 1.412098 22 O 4.537932 2.501141 2.973337 3.410393 1.220385 23 O 2.894678 3.538786 4.532341 1.220923 3.412074 21 22 23 21 O 0.000000 22 O 2.235951 0.000000 23 O 2.237758 4.442841 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 2.297590 -0.745330 -0.597622 2 6 0 1.339315 -1.332526 0.233284 3 6 0 1.351423 1.368830 0.045288 4 6 0 2.316649 0.645713 -0.678411 5 1 0 2.913496 -1.355418 -1.272816 6 1 0 2.978769 1.155339 -1.392409 7 6 0 0.959518 -0.650615 1.489869 8 1 0 -0.016291 -1.057423 1.871820 9 1 0 1.755005 -0.914556 2.243436 10 6 0 0.894788 0.869077 1.373098 11 1 0 -0.146599 1.230173 1.590861 12 1 0 1.551152 1.328499 2.163509 13 1 0 1.241588 2.451683 -0.128871 14 1 0 1.104830 -2.408243 0.177020 15 6 0 -0.288431 0.702096 -1.099135 16 1 0 0.022048 1.381069 -1.899235 17 6 0 -0.280817 -0.706192 -1.133965 18 1 0 0.134684 -1.308373 -1.945704 19 6 0 -1.430589 1.111235 -0.236700 20 6 0 -1.379783 -1.172066 -0.251121 21 8 0 -2.047846 -0.047204 0.280291 22 8 0 -1.802975 -2.262211 0.097922 23 8 0 -1.926261 2.178907 0.087397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200276 0.8955564 0.6835037 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 471.7116257849 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=899243. SCF Done: E(RAM1) = -0.480253211126E-01 A.U. after 16 cycles Convg = 0.2413D-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 0.001386704 0.000834900 -0.000980591 2 6 -0.000692853 -0.001038677 0.012563286 3 6 -0.002743590 -0.005445454 0.003240940 4 6 0.002338340 0.003531990 -0.004629859 5 1 0.000212982 -0.000114227 0.000292187 6 1 0.000721570 0.000476574 0.000878935 7 6 0.001325320 0.004478392 -0.005550914 8 1 -0.000420119 0.001105592 -0.000404012 9 1 0.002109737 -0.000442047 -0.001349211 10 6 -0.001325666 -0.002826836 -0.001283697 11 1 -0.000559856 -0.000122815 -0.002813703 12 1 -0.000600495 -0.000465077 0.000154403 13 1 0.000362082 0.000337317 -0.000571835 14 1 -0.002370818 -0.001089299 -0.000460338 15 6 -0.004613251 0.008756265 0.002393488 16 1 -0.000205852 -0.002180195 0.003116397 17 6 -0.003590690 -0.004176476 -0.007359358 18 1 0.003182791 -0.001108040 -0.001407201 19 6 0.005018881 -0.001115097 0.001328364 20 6 -0.000487451 0.001584924 0.002648735 21 8 0.000088875 0.000349456 0.000274766 22 8 0.000593728 -0.000418217 -0.000288529 23 8 0.000269632 -0.000912952 0.000207746 ------------------------------------------------------------------- Cartesian Forces: Max 0.012563286 RMS 0.002938854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007815768 RMS 0.001466022 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 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 --- -0.08094 -0.00571 0.00339 0.00442 0.00784 Eigenvalues --- 0.00957 0.01077 0.01410 0.01749 0.01908 Eigenvalues --- 0.02059 0.02620 0.02659 0.02875 0.03066 Eigenvalues --- 0.03306 0.03409 0.03509 0.03727 0.03788 Eigenvalues --- 0.03886 0.04196 0.04318 0.04522 0.05763 Eigenvalues --- 0.05888 0.06528 0.06664 0.07214 0.07913 Eigenvalues --- 0.08484 0.09564 0.10062 0.10238 0.11449 Eigenvalues --- 0.12357 0.13358 0.15148 0.15880 0.20505 Eigenvalues --- 0.21402 0.26600 0.28102 0.30407 0.31174 Eigenvalues --- 0.33433 0.35077 0.38671 0.39000 0.39879 Eigenvalues --- 0.39907 0.40147 0.40422 0.40617 0.40668 Eigenvalues --- 0.42370 0.43656 0.45167 0.47782 0.48937 Eigenvalues --- 0.66392 0.94598 0.95674 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 -0.65110 -0.49929 0.14813 0.14692 -0.13143 D82 D30 D29 R1 D4 1 0.12313 0.11847 0.11112 0.10722 -0.10667 RFO step: Lambda0=2.806626532D-05 Lambda=-5.94797172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08635783 RMS(Int)= 0.00400597 Iteration 2 RMS(Cart)= 0.00478044 RMS(Int)= 0.00090333 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00090328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64122 -0.00223 0.00000 -0.01611 -0.01624 2.62498 R2 2.63337 -0.00021 0.00000 0.01538 0.01491 2.64828 R3 2.07649 0.00011 0.00000 0.00074 0.00074 2.07724 R4 2.79543 0.00782 0.00000 0.01968 0.01988 2.81531 R5 2.08326 -0.00019 0.00000 -0.00175 -0.00175 2.08152 R6 4.17732 -0.00329 0.00000 0.01006 0.01044 4.18776 R7 2.65794 -0.00560 0.00000 -0.03138 -0.03168 2.62626 R8 2.81648 0.00238 0.00000 0.00655 0.00683 2.82331 R9 2.08296 0.00021 0.00000 0.00107 0.00107 2.08403 R10 3.98341 0.00365 0.00000 0.05087 0.05036 4.03376 R11 2.07691 -0.00009 0.00000 -0.00062 -0.00062 2.07629 R12 2.12422 -0.00051 0.00000 -0.00280 -0.00280 2.12143 R13 2.12989 0.00037 0.00000 0.00019 0.00019 2.13008 R14 2.88286 -0.00217 0.00000 -0.01155 -0.01091 2.87195 R15 2.12315 -0.00053 0.00000 -0.00359 -0.00359 2.11956 R16 2.12679 0.00006 0.00000 0.00353 0.00353 2.13032 R17 2.06799 0.00075 0.00000 0.00243 0.00243 2.07042 R18 2.66213 0.00372 0.00000 0.00947 0.00961 2.67174 R19 2.81291 0.00287 0.00000 0.02017 0.02022 2.83313 R20 2.06507 -0.00155 0.00000 -0.00551 -0.00551 2.05956 R21 2.80558 -0.00046 0.00000 -0.01050 -0.01040 2.79518 R22 2.66596 -0.00114 0.00000 0.00292 0.00267 2.66864 R23 2.30721 -0.00086 0.00000 -0.00077 -0.00077 2.30644 R24 2.66848 -0.00075 0.00000 -0.00978 -0.00997 2.65851 R25 2.30619 0.00073 0.00000 0.00170 0.00170 2.30790 A1 2.05242 -0.00002 0.00000 0.00381 0.00323 2.05565 A2 2.11336 -0.00025 0.00000 -0.00214 -0.00188 2.11148 A3 2.10707 0.00026 0.00000 0.00003 0.00028 2.10735 A4 2.07986 -0.00110 0.00000 0.01041 0.00898 2.08884 A5 2.12403 0.00012 0.00000 0.00810 0.00765 2.13168 A6 1.58656 -0.00153 0.00000 -0.02144 -0.02054 1.56601 A7 2.02479 0.00062 0.00000 -0.00348 -0.00263 2.02216 A8 1.77891 0.00294 0.00000 -0.01488 -0.01605 1.76286 A9 1.65993 -0.00031 0.00000 -0.00581 -0.00555 1.65439 A10 2.09008 -0.00019 0.00000 -0.01400 -0.01509 2.07499 A11 2.08536 0.00013 0.00000 0.02132 0.02099 2.10635 A12 1.66283 -0.00187 0.00000 0.00478 0.00551 1.66834 A13 2.02600 -0.00047 0.00000 -0.01516 -0.01380 2.01220 A14 1.71053 0.00365 0.00000 0.04339 0.04208 1.75261 A15 1.71877 -0.00048 0.00000 -0.02959 -0.02876 1.69001 A16 2.06461 0.00132 0.00000 0.00086 0.00014 2.06475 A17 2.10456 -0.00029 0.00000 0.00143 0.00180 2.10636 A18 2.10517 -0.00106 0.00000 -0.00235 -0.00200 2.10316 A19 1.92270 0.00164 0.00000 0.00540 0.00647 1.92917 A20 1.85333 0.00058 0.00000 0.00850 0.00969 1.86301 A21 1.98786 -0.00156 0.00000 0.00377 0.00003 1.98789 A22 1.87628 -0.00088 0.00000 -0.01444 -0.01502 1.86126 A23 1.92803 -0.00031 0.00000 -0.00182 -0.00065 1.92738 A24 1.89063 0.00055 0.00000 -0.00240 -0.00144 1.88919 A25 1.97058 0.00050 0.00000 0.00495 0.00111 1.97169 A26 1.92718 0.00081 0.00000 0.02088 0.02212 1.94930 A27 1.88612 -0.00023 0.00000 -0.01960 -0.01867 1.86745 A28 1.92267 -0.00091 0.00000 0.00522 0.00591 1.92858 A29 1.90513 0.00020 0.00000 -0.00576 -0.00455 1.90059 A30 1.84756 -0.00042 0.00000 -0.00738 -0.00780 1.83977 A31 1.55078 0.00126 0.00000 0.04780 0.04688 1.59765 A32 1.90225 -0.00263 0.00000 -0.04589 -0.04654 1.85571 A33 1.76749 0.00348 0.00000 0.08301 0.08278 1.85026 A34 2.21509 -0.00015 0.00000 -0.03599 -0.03497 2.18013 A35 2.06096 0.00130 0.00000 0.01741 0.01251 2.07347 A36 1.86842 -0.00201 0.00000 -0.02348 -0.02308 1.84534 A37 1.84618 0.00145 0.00000 0.03262 0.03123 1.87741 A38 1.59544 -0.00223 0.00000 -0.04997 -0.04992 1.54552 A39 1.65671 0.00227 0.00000 -0.00359 -0.00322 1.65349 A40 2.17888 0.00129 0.00000 0.01443 0.01584 2.19472 A41 1.87024 -0.00015 0.00000 0.01581 0.01482 1.88506 A42 2.15345 -0.00169 0.00000 -0.02004 -0.02078 2.13267 A43 1.89900 0.00093 0.00000 0.00795 0.00731 1.90631 A44 2.35417 0.00004 0.00000 -0.01036 -0.01044 2.34373 A45 2.02992 -0.00097 0.00000 0.00187 0.00181 2.03173 A46 1.90077 0.00115 0.00000 0.00149 0.00119 1.90196 A47 2.35614 -0.00027 0.00000 0.00234 0.00245 2.35859 A48 2.02627 -0.00088 0.00000 -0.00378 -0.00366 2.02261 A49 1.88515 0.00009 0.00000 -0.00257 -0.00336 1.88179 D1 -0.61258 -0.00078 0.00000 0.00339 0.00399 -0.60859 D2 2.89162 0.00025 0.00000 -0.04412 -0.04415 2.84747 D3 1.20620 0.00157 0.00000 -0.02460 -0.02526 1.18093 D4 2.68191 -0.00075 0.00000 -0.00909 -0.00849 2.67342 D5 -0.09708 0.00028 0.00000 -0.05659 -0.05662 -0.15369 D6 -1.78250 0.00159 0.00000 -0.03708 -0.03774 -1.82024 D7 -0.03215 0.00014 0.00000 0.04556 0.04547 0.01332 D8 -3.03208 0.00055 0.00000 0.04622 0.04617 -2.98591 D9 2.95712 0.00007 0.00000 0.05779 0.05771 3.01483 D10 -0.04280 0.00048 0.00000 0.05845 0.05841 0.01561 D11 2.83407 -0.00033 0.00000 -0.10954 -0.10994 2.72413 D12 -1.42249 -0.00021 0.00000 -0.11915 -0.11902 -1.54151 D13 0.65661 -0.00004 0.00000 -0.11425 -0.11426 0.54235 D14 -0.65000 -0.00137 0.00000 -0.06251 -0.06282 -0.71281 D15 1.37663 -0.00126 0.00000 -0.07212 -0.07190 1.30474 D16 -2.82745 -0.00109 0.00000 -0.06722 -0.06714 -2.89459 D17 1.12654 0.00006 0.00000 -0.07841 -0.07863 1.04791 D18 -3.13002 0.00017 0.00000 -0.08802 -0.08771 3.06546 D19 -1.05092 0.00035 0.00000 -0.08312 -0.08295 -1.13387 D20 -1.13535 0.00061 0.00000 -0.05692 -0.05787 -1.19322 D21 1.07996 0.00151 0.00000 -0.05217 -0.05262 1.02734 D22 -3.04458 -0.00026 0.00000 -0.07866 -0.07871 -3.12329 D23 0.96078 -0.00050 0.00000 -0.05370 -0.05552 0.90526 D24 -3.10710 0.00040 0.00000 -0.04895 -0.05027 3.12582 D25 -0.94846 -0.00137 0.00000 -0.07544 -0.07635 -1.02481 D26 3.01961 0.00068 0.00000 -0.06217 -0.06306 2.95654 D27 -1.04827 0.00159 0.00000 -0.05742 -0.05781 -1.10608 D28 1.11037 -0.00018 0.00000 -0.08391 -0.08390 1.02648 D29 0.61184 0.00153 0.00000 0.01153 0.01082 0.62266 D30 -2.67147 0.00119 0.00000 0.01119 0.01043 -2.66104 D31 -2.96941 0.00008 0.00000 -0.01217 -0.01240 -2.98182 D32 0.03046 -0.00026 0.00000 -0.01251 -0.01279 0.01768 D33 -1.17448 -0.00157 0.00000 -0.03916 -0.03822 -1.21270 D34 1.82539 -0.00192 0.00000 -0.03950 -0.03860 1.78679 D35 -0.51742 -0.00129 0.00000 -0.11820 -0.11810 -0.63552 D36 -2.67844 -0.00108 0.00000 -0.14448 -0.14400 -2.82244 D37 1.59152 -0.00088 0.00000 -0.13578 -0.13569 1.45583 D38 3.04939 -0.00004 0.00000 -0.10420 -0.10467 2.94472 D39 0.88837 0.00018 0.00000 -0.13048 -0.13057 0.75779 D40 -1.12485 0.00037 0.00000 -0.12178 -0.12227 -1.24712 D41 1.24179 -0.00133 0.00000 -0.08969 -0.09030 1.15149 D42 -0.91924 -0.00111 0.00000 -0.11597 -0.11620 -1.03544 D43 -2.93246 -0.00092 0.00000 -0.10726 -0.10789 -3.04035 D44 -1.31690 0.00143 0.00000 -0.02090 -0.01951 -1.33640 D45 0.93346 0.00115 0.00000 -0.05123 -0.05000 0.88346 D46 2.89924 -0.00046 0.00000 -0.05610 -0.05741 2.84184 D47 2.85302 0.00134 0.00000 -0.01591 -0.01400 2.83902 D48 -1.17981 0.00105 0.00000 -0.04624 -0.04449 -1.22430 D49 0.78597 -0.00056 0.00000 -0.05111 -0.05190 0.73407 D50 0.79312 0.00105 0.00000 -0.00367 -0.00232 0.79080 D51 3.04347 0.00076 0.00000 -0.03400 -0.03280 3.01066 D52 -1.27393 -0.00085 0.00000 -0.03887 -0.04022 -1.31415 D53 -0.09312 0.00062 0.00000 0.15745 0.15721 0.06408 D54 2.07039 0.00136 0.00000 0.19229 0.19178 2.26217 D55 -2.19120 0.00046 0.00000 0.18302 0.18308 -2.00812 D56 -2.26772 -0.00013 0.00000 0.14885 0.14908 -2.11865 D57 -0.10421 0.00061 0.00000 0.18369 0.18365 0.07944 D58 1.91738 -0.00029 0.00000 0.17441 0.17495 2.09233 D59 1.96465 0.00078 0.00000 0.16877 0.16839 2.13304 D60 -2.15503 0.00151 0.00000 0.20360 0.20297 -1.95206 D61 -0.13343 0.00061 0.00000 0.19433 0.19427 0.06084 D62 0.10604 -0.00076 0.00000 0.06899 0.06828 0.17431 D63 -1.69466 0.00041 0.00000 0.10194 0.10168 -1.59298 D64 1.85838 0.00222 0.00000 0.08241 0.08197 1.94035 D65 1.91102 -0.00138 0.00000 0.07559 0.07494 1.98596 D66 0.11033 -0.00021 0.00000 0.10854 0.10834 0.21866 D67 -2.61981 0.00160 0.00000 0.08901 0.08863 -2.53118 D68 -1.79233 -0.00264 0.00000 0.00509 0.00485 -1.78748 D69 2.69016 -0.00147 0.00000 0.03803 0.03825 2.72841 D70 -0.03998 0.00034 0.00000 0.01850 0.01854 -0.02144 D71 -1.94361 0.00199 0.00000 0.04559 0.04723 -1.89638 D72 1.21386 0.00200 0.00000 0.09117 0.09254 1.30641 D73 2.68549 -0.00170 0.00000 -0.05993 -0.06029 2.62519 D74 -0.44022 -0.00170 0.00000 -0.01434 -0.01498 -0.45520 D75 0.04766 -0.00015 0.00000 0.02184 0.02156 0.06922 D76 -3.07805 -0.00015 0.00000 0.06742 0.06688 -3.01118 D77 1.90804 0.00198 0.00000 -0.01623 -0.01761 1.89043 D78 -1.22843 0.00148 0.00000 -0.02977 -0.03087 -1.25930 D79 0.01971 -0.00034 0.00000 -0.05271 -0.05274 -0.03304 D80 -3.11676 -0.00084 0.00000 -0.06624 -0.06600 3.10042 D81 -2.71787 0.00057 0.00000 -0.08178 -0.08187 -2.79975 D82 0.42884 0.00007 0.00000 -0.09532 -0.09513 0.33371 D83 -0.03521 -0.00012 0.00000 -0.05556 -0.05514 -0.09035 D84 3.09383 -0.00011 0.00000 -0.09173 -0.09149 3.00233 D85 0.01033 0.00027 0.00000 0.06683 0.06623 0.07656 D86 -3.13529 0.00067 0.00000 0.07751 0.07664 -3.05865 Item Value Threshold Converged? Maximum Force 0.007816 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.419989 0.001800 NO RMS Displacement 0.086083 0.001200 NO Predicted change in Energy=-4.348392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428153 1.347188 0.723319 2 6 0 -0.177410 1.048422 0.198035 3 6 0 -0.997466 3.628092 0.128236 4 6 0 -1.846668 2.684313 0.693530 5 1 0 -2.010770 0.587966 1.264093 6 1 0 -2.756744 2.998911 1.222666 7 6 0 0.326504 1.804180 -0.982812 8 1 0 1.448157 1.775545 -1.019268 9 1 0 -0.040282 1.258401 -1.898314 10 6 0 -0.170135 3.238782 -1.053327 11 1 0 0.687823 3.944245 -1.209112 12 1 0 -0.822734 3.354789 -1.965194 13 1 0 -1.215215 4.705596 0.216469 14 1 0 0.339724 0.101229 0.418667 15 6 0 0.471510 3.538515 1.674360 16 1 0 -0.155514 4.136026 2.345330 17 6 0 0.774750 2.169533 1.855577 18 1 0 0.282848 1.495833 2.556989 19 6 0 1.711715 4.157342 1.102844 20 6 0 2.156533 1.940464 1.380108 21 8 0 2.672410 3.147757 0.874679 22 8 0 2.910309 0.980372 1.340285 23 8 0 2.059133 5.302020 0.860638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389079 0.000000 3 C 2.396276 2.707778 0.000000 4 C 1.401408 2.389158 1.389756 0.000000 5 H 1.099227 2.170187 3.399901 2.178794 0.000000 6 H 2.177772 3.392232 2.165342 1.098724 2.524055 7 C 2.489687 1.489798 2.512763 2.882262 3.462746 8 H 3.390170 2.157082 3.275633 3.823011 4.311411 9 H 2.967664 2.111297 3.261678 3.466110 3.785912 10 C 2.883956 2.522624 1.494032 2.483890 3.973060 11 H 3.867343 3.333839 2.174546 3.410443 4.966262 12 H 3.409559 3.227279 2.118413 2.926909 4.415319 13 H 3.403108 3.801618 1.102821 2.170693 4.322651 14 H 2.184173 1.101491 3.783014 3.395318 2.544893 15 C 3.052066 2.966681 2.134576 2.658126 3.877599 16 H 3.468162 3.760938 2.425364 2.774152 4.147262 17 C 2.609797 2.216065 2.872604 2.913277 3.257351 18 H 2.512362 2.444724 3.476288 3.069169 2.785047 19 C 4.230812 3.748714 2.927393 3.872912 5.159782 20 C 3.692333 2.764114 3.789854 4.129204 4.382822 21 O 4.481024 3.603683 3.775698 4.546390 5.351295 22 O 4.397437 3.292929 4.873417 5.094167 4.937288 23 O 5.274534 4.851213 3.561074 4.704848 6.240930 6 7 8 9 10 6 H 0.000000 7 C 3.974661 0.000000 8 H 4.919765 1.122611 0.000000 9 H 4.488771 1.127187 1.804331 0.000000 10 C 3.453727 1.519771 2.181992 2.157029 0.000000 11 H 4.321139 2.182118 2.305951 2.866861 1.121623 12 H 3.745597 2.165689 2.923309 2.238648 1.127318 13 H 2.510283 3.497626 4.147987 4.211405 2.203660 14 H 4.316375 2.205530 2.469740 2.617604 3.502993 15 C 3.304062 3.176399 3.364155 4.269058 2.818125 16 H 3.052836 4.092234 4.411820 5.128599 3.515129 17 C 3.682377 2.896698 2.978831 3.947928 3.240034 18 H 3.644007 3.553474 3.771710 4.473311 4.034532 19 C 4.617732 3.436007 3.200903 4.525517 3.005692 20 C 5.028459 2.991818 2.507190 4.004905 3.608410 21 O 5.442331 3.280053 2.639848 4.314841 3.435921 22 O 6.016962 3.570923 2.887504 4.389968 4.507652 23 O 5.350519 4.316851 4.042693 5.326370 3.590244 11 12 13 14 15 11 H 0.000000 12 H 1.789106 0.000000 13 H 2.496695 2.595838 0.000000 14 H 4.188032 4.197589 4.864043 0.000000 15 C 2.919901 3.867193 2.516459 3.661840 0.000000 16 H 3.658149 4.431268 2.445287 4.498542 1.095618 17 C 3.542524 4.307561 3.616386 2.555747 1.413826 18 H 4.510238 5.012800 4.245563 2.553542 2.233199 19 C 2.537501 4.059604 3.106954 4.336186 1.499229 20 C 3.588358 4.697595 4.513170 2.758252 2.340867 21 O 2.985828 4.508190 4.239544 3.864027 2.374057 22 O 4.497045 5.522650 5.670997 2.868830 3.550133 23 O 2.829826 4.481317 3.389989 5.495447 2.508514 16 17 18 19 20 16 H 0.000000 17 C 2.229876 0.000000 18 H 2.684694 1.089871 0.000000 19 C 2.242938 2.322906 3.352586 0.000000 20 C 3.331323 1.479144 2.256865 2.278001 0.000000 21 O 3.337161 2.349510 3.356938 1.412181 1.406821 22 O 4.513041 2.498047 2.941024 3.403842 1.221286 23 O 2.910071 3.528742 4.529885 1.220513 3.402852 21 22 23 21 O 0.000000 22 O 2.229561 0.000000 23 O 2.239901 4.430712 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 2.267858 -0.809190 -0.607900 2 6 0 1.327539 -1.329423 0.272269 3 6 0 1.426348 1.359363 -0.032245 4 6 0 2.311300 0.582140 -0.769948 5 1 0 2.863607 -1.469058 -1.254397 6 1 0 2.930644 1.036038 -1.555813 7 6 0 0.976593 -0.574548 1.507784 8 1 0 -0.045818 -0.864641 1.869413 9 1 0 1.704932 -0.899081 2.304498 10 6 0 1.077633 0.934341 1.356958 11 1 0 0.138019 1.428990 1.718186 12 1 0 1.895493 1.314868 2.033088 13 1 0 1.320607 2.438135 -0.235426 14 1 0 1.038937 -2.392367 0.260384 15 6 0 -0.324587 0.731047 -1.079079 16 1 0 -0.080064 1.372431 -1.933019 17 6 0 -0.293220 -0.682358 -1.093525 18 1 0 0.152999 -1.301423 -1.871642 19 6 0 -1.484658 1.102943 -0.205228 20 6 0 -1.386680 -1.172850 -0.226559 21 8 0 -2.048109 -0.069885 0.343638 22 8 0 -1.821677 -2.272164 0.079752 23 8 0 -2.043729 2.152964 0.067806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194924 0.8684344 0.6695639 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.6568814165 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=899243. SCF Done: E(RAM1) = -0.476446376045E-01 A.U. after 15 cycles Convg = 0.5909D-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 -0.004798469 0.003135415 -0.000628051 2 6 0.004967129 0.002733953 0.000463963 3 6 0.006498922 0.007154642 -0.006016743 4 6 -0.004433483 -0.006481311 0.001120188 5 1 0.000518278 0.000795001 0.001666731 6 1 -0.000084022 -0.000729601 0.001285014 7 6 -0.000372841 -0.001958894 -0.000791830 8 1 0.000594704 0.000312559 0.001011573 9 1 0.001211324 -0.000963133 -0.000075698 10 6 -0.001919934 0.000741768 0.000997412 11 1 0.000951547 0.000470944 0.003270584 12 1 -0.000453559 -0.000053317 0.000282920 13 1 -0.000465963 -0.000220110 0.000405791 14 1 -0.002601885 -0.002048612 -0.001391883 15 6 0.008200725 -0.005292136 0.003724660 16 1 -0.001789120 -0.000574071 -0.003092497 17 6 -0.004087916 0.002748431 -0.002430358 18 1 0.001809979 -0.000567515 0.002319432 19 6 -0.003067685 -0.000424376 -0.000245430 20 6 0.001269387 -0.001525017 -0.000387639 21 8 -0.000549822 0.006390357 0.001017262 22 8 -0.000540297 -0.000899529 -0.000466154 23 8 -0.000857001 -0.002745447 -0.002039249 ------------------------------------------------------------------- Cartesian Forces: Max 0.008200725 RMS 0.002782499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006957606 RMS 0.001340832 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08104 -0.00063 0.00300 0.00591 0.00787 Eigenvalues --- 0.00989 0.01084 0.01471 0.01774 0.01980 Eigenvalues --- 0.02060 0.02622 0.02645 0.02884 0.03092 Eigenvalues --- 0.03314 0.03418 0.03521 0.03719 0.03792 Eigenvalues --- 0.03925 0.04192 0.04341 0.04570 0.05911 Eigenvalues --- 0.06020 0.06534 0.06671 0.07229 0.07941 Eigenvalues --- 0.08512 0.09587 0.10070 0.10285 0.11514 Eigenvalues --- 0.12508 0.13519 0.15163 0.16080 0.20617 Eigenvalues --- 0.21502 0.26701 0.28061 0.30363 0.31192 Eigenvalues --- 0.33422 0.35320 0.38913 0.39069 0.39882 Eigenvalues --- 0.39910 0.40150 0.40457 0.40641 0.40688 Eigenvalues --- 0.42434 0.43701 0.45260 0.47915 0.49255 Eigenvalues --- 0.66577 0.94611 0.95688 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 0.65077 0.50025 -0.14728 -0.14681 0.13312 D82 D30 D29 D4 R1 1 -0.12073 -0.11811 -0.10995 0.10777 -0.10518 RFO step: Lambda0=1.139326780D-06 Lambda=-4.94752101D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09159120 RMS(Int)= 0.00950275 Iteration 2 RMS(Cart)= 0.00818393 RMS(Int)= 0.00149341 Iteration 3 RMS(Cart)= 0.00009618 RMS(Int)= 0.00149021 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00149021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 0.00407 0.00000 0.00860 0.00786 2.63284 R2 2.64828 -0.00289 0.00000 -0.01016 -0.01113 2.63715 R3 2.07724 0.00000 0.00000 0.00150 0.00150 2.07874 R4 2.81531 -0.00072 0.00000 0.01841 0.01793 2.83324 R5 2.08152 0.00026 0.00000 0.00239 0.00239 2.08391 R6 4.18776 0.00024 0.00000 -0.01740 -0.01817 4.16958 R7 2.62626 0.00696 0.00000 0.02156 0.02137 2.64763 R8 2.82331 -0.00372 0.00000 -0.01201 -0.01074 2.81258 R9 2.08403 -0.00009 0.00000 -0.00162 -0.00162 2.08241 R10 4.03376 -0.00148 0.00000 0.04991 0.05062 4.08439 R11 2.07629 0.00048 0.00000 0.00169 0.00169 2.07798 R12 2.12143 0.00055 0.00000 0.00576 0.00576 2.12718 R13 2.13008 0.00013 0.00000 -0.00408 -0.00408 2.12599 R14 2.87195 0.00150 0.00000 0.00451 0.00550 2.87745 R15 2.11956 0.00057 0.00000 0.00369 0.00369 2.12325 R16 2.13032 0.00003 0.00000 -0.00023 -0.00023 2.13009 R17 2.07042 -0.00118 0.00000 -0.00575 -0.00575 2.06466 R18 2.67174 -0.00384 0.00000 -0.01558 -0.01605 2.65569 R19 2.83313 -0.00367 0.00000 -0.02142 -0.02212 2.81101 R20 2.05956 0.00103 0.00000 0.00262 0.00262 2.06218 R21 2.79518 0.00135 0.00000 0.02108 0.02136 2.81654 R22 2.66864 -0.00322 0.00000 -0.03177 -0.03158 2.63706 R23 2.30644 -0.00241 0.00000 -0.00211 -0.00211 2.30432 R24 2.65851 0.00300 0.00000 0.02417 0.02498 2.68349 R25 2.30790 0.00039 0.00000 -0.00325 -0.00325 2.30465 A1 2.05565 0.00013 0.00000 0.01184 0.01075 2.06640 A2 2.11148 0.00036 0.00000 -0.00723 -0.00690 2.10458 A3 2.10735 -0.00058 0.00000 -0.00882 -0.00854 2.09881 A4 2.08884 0.00062 0.00000 0.02942 0.02826 2.11710 A5 2.13168 -0.00043 0.00000 -0.03861 -0.04166 2.09002 A6 1.56601 0.00155 0.00000 0.03172 0.03348 1.59950 A7 2.02216 -0.00029 0.00000 -0.00949 -0.00692 2.01524 A8 1.76286 -0.00225 0.00000 -0.05508 -0.05744 1.70542 A9 1.65439 0.00094 0.00000 0.08097 0.08275 1.73714 A10 2.07499 0.00045 0.00000 -0.00715 -0.00820 2.06679 A11 2.10635 -0.00056 0.00000 -0.01495 -0.01528 2.09107 A12 1.66834 0.00090 0.00000 -0.03930 -0.03841 1.62992 A13 2.01220 0.00052 0.00000 0.03197 0.03309 2.04529 A14 1.75261 -0.00242 0.00000 -0.00328 -0.00510 1.74751 A15 1.69001 0.00051 0.00000 0.02082 0.02070 1.71071 A16 2.06475 -0.00089 0.00000 -0.00532 -0.00593 2.05882 A17 2.10636 -0.00066 0.00000 -0.01075 -0.01061 2.09575 A18 2.10316 0.00144 0.00000 0.01149 0.01141 2.11458 A19 1.92917 -0.00071 0.00000 -0.01800 -0.01670 1.91248 A20 1.86301 0.00052 0.00000 0.03289 0.03443 1.89744 A21 1.98789 -0.00063 0.00000 -0.01197 -0.01748 1.97041 A22 1.86126 -0.00020 0.00000 -0.02449 -0.02496 1.83630 A23 1.92738 0.00057 0.00000 -0.00583 -0.00502 1.92237 A24 1.88919 0.00050 0.00000 0.02901 0.03072 1.91991 A25 1.97169 0.00095 0.00000 0.01138 0.00767 1.97935 A26 1.94930 -0.00179 0.00000 -0.02704 -0.02569 1.92361 A27 1.86745 -0.00026 0.00000 -0.00855 -0.00761 1.85985 A28 1.92858 0.00035 0.00000 -0.00122 -0.00038 1.92820 A29 1.90059 -0.00032 0.00000 -0.00412 -0.00279 1.89780 A30 1.83977 0.00109 0.00000 0.03127 0.03067 1.87044 A31 1.59765 -0.00117 0.00000 -0.05850 -0.05916 1.53849 A32 1.85571 0.00178 0.00000 0.06258 0.06259 1.91830 A33 1.85026 -0.00331 0.00000 -0.11082 -0.10983 1.74043 A34 2.18013 -0.00018 0.00000 0.02429 0.02593 2.20606 A35 2.07347 0.00000 0.00000 0.01567 0.00903 2.08250 A36 1.84534 0.00171 0.00000 0.02474 0.02345 1.86879 A37 1.87741 -0.00052 0.00000 -0.04966 -0.05127 1.82614 A38 1.54552 0.00124 0.00000 0.05450 0.05553 1.60105 A39 1.65349 -0.00054 0.00000 0.06747 0.06902 1.72251 A40 2.19472 -0.00007 0.00000 0.01678 0.01860 2.21333 A41 1.88506 -0.00039 0.00000 -0.01975 -0.02154 1.86353 A42 2.13267 0.00034 0.00000 -0.02757 -0.03055 2.10213 A43 1.90631 0.00093 0.00000 0.00653 0.00369 1.91000 A44 2.34373 0.00050 0.00000 0.01194 0.01263 2.35635 A45 2.03173 -0.00142 0.00000 -0.01559 -0.01490 2.01683 A46 1.90196 -0.00170 0.00000 -0.00344 -0.00431 1.89765 A47 2.35859 0.00004 0.00000 -0.00451 -0.00408 2.35451 A48 2.02261 0.00166 0.00000 0.00798 0.00841 2.03102 A49 1.88179 -0.00047 0.00000 0.00093 -0.00047 1.88132 D1 -0.60859 0.00060 0.00000 0.05163 0.05300 -0.55559 D2 2.84747 0.00103 0.00000 0.12354 0.12274 2.97021 D3 1.18093 -0.00104 0.00000 0.00995 0.00977 1.19070 D4 2.67342 0.00126 0.00000 0.08607 0.08725 2.76068 D5 -0.15369 0.00169 0.00000 0.15798 0.15699 0.00329 D6 -1.82024 -0.00037 0.00000 0.04439 0.04402 -1.77621 D7 0.01332 -0.00015 0.00000 0.03155 0.03147 0.04478 D8 -2.98591 0.00060 0.00000 0.06691 0.06629 -2.91962 D9 3.01483 -0.00073 0.00000 -0.00268 -0.00253 3.01230 D10 0.01561 0.00002 0.00000 0.03267 0.03229 0.04790 D11 2.72413 -0.00028 0.00000 -0.18840 -0.18884 2.53529 D12 -1.54151 -0.00059 0.00000 -0.20825 -0.20818 -1.74969 D13 0.54235 0.00000 0.00000 -0.15695 -0.15658 0.38577 D14 -0.71281 -0.00073 0.00000 -0.26164 -0.26223 -0.97504 D15 1.30474 -0.00104 0.00000 -0.28150 -0.28157 1.02317 D16 -2.89459 -0.00044 0.00000 -0.23019 -0.22997 -3.12456 D17 1.04791 -0.00093 0.00000 -0.20063 -0.19993 0.84798 D18 3.06546 -0.00124 0.00000 -0.22048 -0.21926 2.84620 D19 -1.13387 -0.00064 0.00000 -0.16918 -0.16767 -1.30153 D20 -1.19322 0.00036 0.00000 0.04352 0.04245 -1.15077 D21 1.02734 0.00065 0.00000 0.07171 0.07101 1.09834 D22 -3.12329 0.00108 0.00000 0.05002 0.05309 -3.07020 D23 0.90526 0.00109 0.00000 0.07477 0.07146 0.97672 D24 3.12582 0.00138 0.00000 0.10297 0.10002 -3.05735 D25 -1.02481 0.00181 0.00000 0.08127 0.08210 -0.94271 D26 2.95654 0.00059 0.00000 0.07544 0.07200 3.02854 D27 -1.10608 0.00088 0.00000 0.10364 0.10056 -1.00553 D28 1.02648 0.00131 0.00000 0.08194 0.08264 1.10912 D29 0.62266 -0.00055 0.00000 -0.01635 -0.01708 0.60558 D30 -2.66104 -0.00148 0.00000 -0.05352 -0.05418 -2.71521 D31 -2.98182 0.00059 0.00000 0.01599 0.01522 -2.96659 D32 0.01768 -0.00034 0.00000 -0.02118 -0.02188 -0.00420 D33 -1.21270 0.00163 0.00000 0.01279 0.01309 -1.19962 D34 1.78679 0.00070 0.00000 -0.02438 -0.02401 1.76278 D35 -0.63552 0.00069 0.00000 -0.09193 -0.09236 -0.72787 D36 -2.82244 0.00090 0.00000 -0.07758 -0.07744 -2.89989 D37 1.45583 0.00068 0.00000 -0.09592 -0.09634 1.35950 D38 2.94472 -0.00011 0.00000 -0.11108 -0.11167 2.83305 D39 0.75779 0.00010 0.00000 -0.09674 -0.09676 0.66103 D40 -1.24712 -0.00012 0.00000 -0.11508 -0.11565 -1.36277 D41 1.15149 0.00043 0.00000 -0.14263 -0.14293 1.00856 D42 -1.03544 0.00064 0.00000 -0.12829 -0.12801 -1.16345 D43 -3.04035 0.00042 0.00000 -0.14663 -0.14691 3.09593 D44 -1.33640 -0.00010 0.00000 0.00821 0.01089 -1.32552 D45 0.88346 -0.00028 0.00000 0.02759 0.03023 0.91368 D46 2.84184 0.00098 0.00000 0.03431 0.03120 2.87304 D47 2.83902 -0.00027 0.00000 0.02708 0.03019 2.86921 D48 -1.22430 -0.00046 0.00000 0.04646 0.04953 -1.17478 D49 0.73407 0.00080 0.00000 0.05318 0.05051 0.78458 D50 0.79080 -0.00039 0.00000 -0.01109 -0.00889 0.78191 D51 3.01066 -0.00058 0.00000 0.00828 0.01045 3.02111 D52 -1.31415 0.00068 0.00000 0.01500 0.01142 -1.30272 D53 0.06408 -0.00031 0.00000 0.16578 0.16539 0.22948 D54 2.26217 -0.00169 0.00000 0.13757 0.13683 2.39900 D55 -2.00812 -0.00037 0.00000 0.17216 0.17204 -1.83608 D56 -2.11865 0.00066 0.00000 0.20368 0.20411 -1.91454 D57 0.07944 -0.00072 0.00000 0.17547 0.17555 0.25499 D58 2.09233 0.00061 0.00000 0.21006 0.21075 2.30309 D59 2.13304 0.00030 0.00000 0.21953 0.21925 2.35229 D60 -1.95206 -0.00108 0.00000 0.19132 0.19070 -1.76136 D61 0.06084 0.00024 0.00000 0.22591 0.22590 0.28674 D62 0.17431 -0.00026 0.00000 -0.03638 -0.03753 0.13678 D63 -1.59298 -0.00145 0.00000 -0.07641 -0.07767 -1.67065 D64 1.94035 -0.00122 0.00000 0.01201 0.01145 1.95181 D65 1.98596 -0.00047 0.00000 -0.05194 -0.05212 1.93384 D66 0.21866 -0.00166 0.00000 -0.09197 -0.09226 0.12641 D67 -2.53118 -0.00142 0.00000 -0.00355 -0.00314 -2.53432 D68 -1.78748 0.00196 0.00000 0.05101 0.04973 -1.73775 D69 2.72841 0.00077 0.00000 0.01098 0.00960 2.73801 D70 -0.02144 0.00100 0.00000 0.09941 0.09872 0.07728 D71 -1.89638 -0.00246 0.00000 -0.15799 -0.15766 -2.05404 D72 1.30641 -0.00264 0.00000 -0.21993 -0.21949 1.08692 D73 2.62519 0.00099 0.00000 -0.02533 -0.02549 2.59971 D74 -0.45520 0.00081 0.00000 -0.08728 -0.08732 -0.54251 D75 0.06922 -0.00113 0.00000 -0.12415 -0.12556 -0.05635 D76 -3.01118 -0.00131 0.00000 -0.18609 -0.18739 3.08462 D77 1.89043 -0.00126 0.00000 -0.07469 -0.07572 1.81470 D78 -1.25930 -0.00049 0.00000 -0.07056 -0.07125 -1.33055 D79 -0.03304 -0.00041 0.00000 -0.04278 -0.04134 -0.07438 D80 3.10042 0.00036 0.00000 -0.03865 -0.03687 3.06355 D81 -2.79975 -0.00009 0.00000 0.02986 0.02774 -2.77201 D82 0.33371 0.00068 0.00000 0.03399 0.03222 0.36593 D83 -0.09035 0.00095 0.00000 0.09959 0.09948 0.00913 D84 3.00233 0.00115 0.00000 0.15001 0.14887 -3.13198 D85 0.07656 -0.00040 0.00000 -0.03688 -0.03742 0.03914 D86 -3.05865 -0.00100 0.00000 -0.04006 -0.04091 -3.09956 Item Value Threshold Converged? Maximum Force 0.006958 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.517440 0.001800 NO RMS Displacement 0.095171 0.001200 NO Predicted change in Energy=-4.934107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475388 1.397963 0.706470 2 6 0 -0.223117 1.069163 0.191860 3 6 0 -0.993026 3.672493 0.125259 4 6 0 -1.864378 2.738160 0.700365 5 1 0 -2.069534 0.650914 1.253237 6 1 0 -2.741801 3.059979 1.279784 7 6 0 0.387732 1.852569 -0.931081 8 1 0 1.503834 1.901752 -0.793225 9 1 0 0.233536 1.287139 -1.891391 10 6 0 -0.187659 3.256864 -1.055344 11 1 0 0.631265 4.001543 -1.248306 12 1 0 -0.880763 3.286844 -1.943760 13 1 0 -1.186569 4.750305 0.248504 14 1 0 0.175276 0.050318 0.330824 15 6 0 0.482469 3.450471 1.688946 16 1 0 -0.163342 4.050171 2.334704 17 6 0 0.800404 2.092002 1.857580 18 1 0 0.369252 1.405291 2.587908 19 6 0 1.649068 4.093071 1.026499 20 6 0 2.207480 1.919264 1.397436 21 8 0 2.669997 3.154483 0.871287 22 8 0 3.000658 0.992992 1.382052 23 8 0 1.894928 5.211770 0.608184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393239 0.000000 3 C 2.396657 2.715607 0.000000 4 C 1.395520 2.395384 1.401064 0.000000 5 H 1.100021 2.170417 3.400168 2.168952 0.000000 6 H 2.166746 3.389793 2.183189 1.099621 2.501248 7 C 2.521796 1.499286 2.516837 2.918542 3.500482 8 H 3.373225 2.155447 3.195848 3.778258 4.303668 9 H 3.111524 2.143824 3.355778 3.636468 3.949379 10 C 2.866661 2.518493 1.488351 2.482530 3.957521 11 H 3.877855 3.376818 2.152505 3.409060 4.977825 12 H 3.308349 3.148250 2.107646 2.874013 4.310695 13 H 3.395784 3.805556 1.101965 2.170791 4.312091 14 H 2.163781 1.102757 3.811474 3.394295 2.500146 15 C 3.001874 2.899955 2.161365 2.644309 3.813146 16 H 3.377398 3.671751 2.390118 2.699252 4.044513 17 C 2.643099 2.206449 2.952165 2.976194 3.267799 18 H 2.634874 2.490969 3.613951 3.213792 2.880644 19 C 4.138629 3.653179 2.823080 3.779742 5.072263 20 C 3.783213 2.843217 3.864646 4.211476 4.463446 21 O 4.505191 3.630466 3.773941 4.556654 5.373723 22 O 4.544821 3.437307 4.970791 5.213337 5.083350 23 O 5.090561 4.671256 3.308001 4.501070 6.077373 6 7 8 9 10 6 H 0.000000 7 C 4.017430 0.000000 8 H 4.864593 1.125658 0.000000 9 H 4.695949 1.125026 1.788120 0.000000 10 C 3.466299 1.522682 2.183158 2.180870 0.000000 11 H 4.319185 2.185870 2.318964 2.817754 1.123574 12 H 3.729098 2.166043 2.988061 2.289808 1.127197 13 H 2.517835 3.502388 4.054345 4.311539 2.219957 14 H 4.297432 2.210351 2.540937 2.543887 3.512139 15 C 3.273502 3.070311 3.098853 4.190559 2.831552 16 H 2.956651 3.974731 4.144770 5.064754 3.481717 17 C 3.717263 2.829180 2.749141 3.876071 3.289119 18 H 3.758701 3.547349 3.600807 4.482912 4.124531 19 C 4.517871 3.231553 2.852081 4.288481 2.899462 20 C 5.080399 2.955997 2.300960 3.887469 3.679945 21 O 5.428016 3.186259 2.387441 4.129856 3.447984 22 O 6.103993 3.594000 2.792518 4.296384 4.607752 23 O 5.155629 3.990640 3.615677 4.940731 3.305473 11 12 13 14 15 11 H 0.000000 12 H 1.811265 0.000000 13 H 2.470952 2.653537 0.000000 14 H 4.279457 4.094392 4.894004 0.000000 15 C 2.992202 3.883520 2.559323 3.674221 0.000000 16 H 3.670385 4.404840 2.426811 4.486537 1.092573 17 C 3.649861 4.324830 3.688328 2.624927 1.405331 18 H 4.639581 5.063476 4.368353 2.639698 2.236897 19 C 2.493800 3.984029 3.012983 4.358885 1.487523 20 C 3.717565 4.750906 4.566663 2.959809 2.324917 21 O 3.060492 4.533200 4.219906 4.018902 2.354029 22 O 4.645878 5.602518 5.738920 3.158559 3.531949 23 O 2.551087 4.233464 3.136549 5.447451 2.503051 16 17 18 19 20 16 H 0.000000 17 C 2.234027 0.000000 18 H 2.709826 1.091257 0.000000 19 C 2.235637 2.327059 3.361560 0.000000 20 C 3.322655 1.490448 2.249550 2.274832 0.000000 21 O 3.312349 2.365802 3.361530 1.395470 1.420043 22 O 4.501643 2.505009 2.923760 3.400545 1.219568 23 O 2.926887 3.534392 4.553710 1.219394 3.400178 21 22 23 21 O 0.000000 22 O 2.245498 0.000000 23 O 2.214133 4.429402 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 2.189507 -1.071693 -0.491744 2 6 0 1.167752 -1.436006 0.382561 3 6 0 1.568146 1.207954 -0.090389 4 6 0 2.381359 0.284281 -0.760083 5 1 0 2.719283 -1.833850 -1.082082 6 1 0 3.028722 0.595060 -1.592851 7 6 0 0.764830 -0.549313 1.522424 8 1 0 -0.345276 -0.631293 1.689900 9 1 0 1.235458 -0.939278 2.466945 10 6 0 1.156664 0.906351 1.307791 11 1 0 0.321362 1.588760 1.622443 12 1 0 2.043727 1.142744 1.961864 13 1 0 1.575411 2.266724 -0.395806 14 1 0 0.889196 -2.497925 0.486520 15 6 0 -0.214756 0.600653 -1.150550 16 1 0 0.156219 1.151568 -2.018068 17 6 0 -0.377815 -0.791868 -1.054354 18 1 0 -0.059290 -1.539406 -1.782757 19 6 0 -1.248500 1.222572 -0.280312 20 6 0 -1.582870 -1.026428 -0.209217 21 8 0 -2.058251 0.225081 0.264344 22 8 0 -2.212205 -2.011583 0.138278 23 8 0 -1.528384 2.363738 0.045770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2294769 0.8814179 0.6773290 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 471.0445112587 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=899243. SCF Done: E(RAM1) = -0.479421512087E-01 A.U. after 17 cycles Convg = 0.2354D-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 0.004574836 -0.002658352 -0.001664827 2 6 -0.000225744 0.000633185 -0.005294032 3 6 -0.008780845 -0.007346803 0.003569978 4 6 0.004657724 0.007624351 -0.001540077 5 1 0.000219674 -0.000063913 -0.000126785 6 1 0.000004992 0.000634371 -0.000994866 7 6 -0.002870195 -0.002410090 0.006243564 8 1 -0.000973584 0.000146423 -0.002012105 9 1 -0.002496186 0.000511118 0.000857138 10 6 0.000143918 -0.000951583 -0.001453500 11 1 0.000219691 -0.001012715 -0.000294963 12 1 0.001130438 0.000866448 -0.000643421 13 1 0.001399263 -0.000114078 -0.000996953 14 1 0.001214525 0.001116893 0.000936058 15 6 -0.002340437 0.003778947 0.003137811 16 1 -0.001829646 -0.000724019 0.000310679 17 6 0.004248846 0.000028896 -0.000583128 18 1 -0.000594737 -0.000174569 -0.000673073 19 6 -0.002759604 0.004198908 0.001827722 20 6 -0.001169913 0.001636926 -0.001659728 21 8 0.006802591 -0.014585179 0.002635989 22 8 -0.000050057 0.001667156 -0.000510516 23 8 -0.000525548 0.007197679 -0.001070966 ------------------------------------------------------------------- Cartesian Forces: Max 0.014585179 RMS 0.003352747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011217847 RMS 0.001829258 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 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 --- -0.08122 -0.00357 0.00267 0.00655 0.00815 Eigenvalues --- 0.00995 0.01079 0.01513 0.01758 0.02048 Eigenvalues --- 0.02074 0.02588 0.02664 0.02886 0.03114 Eigenvalues --- 0.03314 0.03418 0.03522 0.03744 0.03809 Eigenvalues --- 0.03914 0.04205 0.04331 0.04569 0.05937 Eigenvalues --- 0.05963 0.06535 0.06675 0.07247 0.07955 Eigenvalues --- 0.08500 0.09539 0.09973 0.10271 0.11482 Eigenvalues --- 0.12573 0.13564 0.15193 0.16186 0.21028 Eigenvalues --- 0.21622 0.26795 0.28186 0.30532 0.31304 Eigenvalues --- 0.33630 0.35404 0.39115 0.39277 0.39886 Eigenvalues --- 0.39916 0.40150 0.40511 0.40648 0.40720 Eigenvalues --- 0.42489 0.43887 0.45547 0.47970 0.49683 Eigenvalues --- 0.66707 0.94672 0.95734 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.65143 0.49812 -0.14831 -0.14658 0.13041 D30 D82 D4 D29 R1 1 -0.11783 -0.11521 0.11193 -0.10925 -0.10780 RFO step: Lambda0=1.396448405D-04 Lambda=-5.40998464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10172334 RMS(Int)= 0.00372110 Iteration 2 RMS(Cart)= 0.00512939 RMS(Int)= 0.00137445 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00137443 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00404 0.00000 -0.00049 0.00044 2.63328 R2 2.63715 0.00246 0.00000 0.00511 0.00655 2.64370 R3 2.07874 -0.00014 0.00000 -0.00042 -0.00042 2.07832 R4 2.83324 -0.00664 0.00000 -0.05276 -0.05366 2.77958 R5 2.08391 -0.00048 0.00000 -0.00073 -0.00073 2.08318 R6 4.16958 0.00130 0.00000 -0.03457 -0.03400 4.13558 R7 2.64763 -0.00872 0.00000 -0.04780 -0.04736 2.60027 R8 2.81258 0.00163 0.00000 0.00937 0.00879 2.82137 R9 2.08241 -0.00047 0.00000 -0.00018 -0.00018 2.08224 R10 4.08439 0.00268 0.00000 0.00025 -0.00008 4.08430 R11 2.07798 -0.00034 0.00000 -0.00096 -0.00096 2.07703 R12 2.12718 -0.00121 0.00000 -0.00230 -0.00230 2.12489 R13 2.12599 -0.00065 0.00000 0.00105 0.00105 2.12704 R14 2.87745 -0.00102 0.00000 -0.00184 -0.00365 2.87380 R15 2.12325 -0.00046 0.00000 -0.00093 -0.00093 2.12231 R16 2.13009 -0.00016 0.00000 0.00040 0.00040 2.13049 R17 2.06466 0.00087 0.00000 -0.00158 -0.00158 2.06308 R18 2.65569 0.00333 0.00000 0.01511 0.01532 2.67101 R19 2.81101 0.00327 0.00000 0.00897 0.00884 2.81985 R20 2.06218 -0.00011 0.00000 0.00144 0.00144 2.06362 R21 2.81654 -0.00099 0.00000 -0.00717 -0.00715 2.80938 R22 2.63706 0.01122 0.00000 0.07611 0.07620 2.71325 R23 2.30432 0.00686 0.00000 0.00391 0.00391 2.30823 R24 2.68349 -0.00552 0.00000 -0.04652 -0.04632 2.63717 R25 2.30465 -0.00129 0.00000 0.00284 0.00284 2.30749 A1 2.06640 0.00063 0.00000 0.00704 0.00590 2.07231 A2 2.10458 -0.00049 0.00000 -0.00352 -0.00293 2.10164 A3 2.09881 -0.00010 0.00000 -0.00287 -0.00249 2.09632 A4 2.11710 -0.00110 0.00000 -0.00563 -0.00505 2.11206 A5 2.09002 0.00054 0.00000 -0.02580 -0.02521 2.06482 A6 1.59950 -0.00177 0.00000 0.01036 0.00882 1.60832 A7 2.01524 0.00050 0.00000 0.02659 0.02556 2.04079 A8 1.70542 0.00280 0.00000 0.00179 0.00072 1.70614 A9 1.73714 -0.00088 0.00000 -0.00085 0.00132 1.73846 A10 2.06679 -0.00073 0.00000 0.00787 0.00920 2.07599 A11 2.09107 0.00056 0.00000 0.04061 0.04016 2.13123 A12 1.62992 -0.00059 0.00000 -0.03553 -0.03856 1.59137 A13 2.04529 -0.00004 0.00000 -0.03702 -0.03791 2.00737 A14 1.74751 0.00215 0.00000 0.05546 0.05534 1.80285 A15 1.71071 -0.00103 0.00000 -0.04380 -0.03995 1.67076 A16 2.05882 0.00015 0.00000 -0.01000 -0.01137 2.04744 A17 2.09575 0.00088 0.00000 0.01046 0.01090 2.10665 A18 2.11458 -0.00094 0.00000 0.00099 0.00167 2.11624 A19 1.91248 0.00053 0.00000 0.02136 0.02130 1.93378 A20 1.89744 -0.00099 0.00000 0.00568 0.00587 1.90332 A21 1.97041 0.00159 0.00000 -0.00317 -0.00346 1.96695 A22 1.83630 0.00056 0.00000 -0.00317 -0.00342 1.83288 A23 1.92237 -0.00113 0.00000 -0.01046 -0.01127 1.91109 A24 1.91991 -0.00063 0.00000 -0.00994 -0.00897 1.91094 A25 1.97935 -0.00106 0.00000 0.00747 0.00652 1.98587 A26 1.92361 0.00150 0.00000 0.00393 0.00442 1.92803 A27 1.85985 0.00011 0.00000 -0.00871 -0.00863 1.85122 A28 1.92820 -0.00048 0.00000 0.00226 0.00141 1.92960 A29 1.89780 0.00051 0.00000 -0.00668 -0.00528 1.89252 A30 1.87044 -0.00056 0.00000 0.00078 0.00065 1.87109 A31 1.53849 -0.00005 0.00000 0.06010 0.06253 1.60102 A32 1.91830 -0.00192 0.00000 -0.04464 -0.05052 1.86778 A33 1.74043 0.00277 0.00000 -0.04475 -0.04363 1.69680 A34 2.20606 0.00073 0.00000 -0.01201 -0.01233 2.19373 A35 2.08250 0.00013 0.00000 0.03547 0.03576 2.11826 A36 1.86879 -0.00110 0.00000 -0.00964 -0.00964 1.85915 A37 1.82614 0.00027 0.00000 0.05347 0.04830 1.87444 A38 1.60105 -0.00104 0.00000 -0.05659 -0.05433 1.54672 A39 1.72251 0.00043 0.00000 0.03940 0.03993 1.76244 A40 2.21333 -0.00013 0.00000 0.00807 0.00765 2.22098 A41 1.86353 0.00143 0.00000 0.01199 0.01207 1.87560 A42 2.10213 -0.00111 0.00000 -0.03445 -0.03422 2.06791 A43 1.91000 -0.00268 0.00000 -0.01232 -0.01272 1.89729 A44 2.35635 -0.00140 0.00000 -0.01119 -0.01100 2.34536 A45 2.01683 0.00408 0.00000 0.02351 0.02371 2.04054 A46 1.89765 0.00227 0.00000 0.01444 0.01403 1.91168 A47 2.35451 0.00021 0.00000 -0.00454 -0.00463 2.34988 A48 2.03102 -0.00249 0.00000 -0.01001 -0.01004 2.02098 A49 1.88132 0.00015 0.00000 -0.00290 -0.00297 1.87835 D1 -0.55559 -0.00055 0.00000 -0.03378 -0.03424 -0.58983 D2 2.97021 -0.00049 0.00000 -0.02475 -0.02588 2.94433 D3 1.19070 0.00149 0.00000 -0.02600 -0.02864 1.16207 D4 2.76068 -0.00084 0.00000 -0.03773 -0.03712 2.72356 D5 0.00329 -0.00077 0.00000 -0.02870 -0.02877 -0.02547 D6 -1.77621 0.00121 0.00000 -0.02995 -0.03152 -1.80773 D7 0.04478 -0.00020 0.00000 0.01114 0.01100 0.05578 D8 -2.91962 -0.00062 0.00000 0.00209 0.00321 -2.91641 D9 3.01230 0.00004 0.00000 0.01500 0.01382 3.02612 D10 0.04790 -0.00038 0.00000 0.00595 0.00603 0.05393 D11 2.53529 0.00025 0.00000 0.04803 0.04729 2.58257 D12 -1.74969 0.00066 0.00000 0.05876 0.05814 -1.69154 D13 0.38577 0.00021 0.00000 0.04803 0.04859 0.43436 D14 -0.97504 0.00022 0.00000 0.02880 0.02863 -0.94642 D15 1.02317 0.00063 0.00000 0.03954 0.03949 1.06265 D16 -3.12456 0.00018 0.00000 0.02881 0.02993 -3.09463 D17 0.84798 0.00082 0.00000 0.03576 0.03742 0.88541 D18 2.84620 0.00123 0.00000 0.04649 0.04828 2.89448 D19 -1.30153 0.00078 0.00000 0.03576 0.03873 -1.26281 D20 -1.15077 0.00041 0.00000 0.14566 0.14841 -1.00236 D21 1.09834 -0.00004 0.00000 0.14722 0.14777 1.24611 D22 -3.07020 -0.00132 0.00000 0.10598 0.10600 -2.96420 D23 0.97672 -0.00069 0.00000 0.14199 0.14496 1.12168 D24 -3.05735 -0.00114 0.00000 0.14354 0.14432 -2.91303 D25 -0.94271 -0.00242 0.00000 0.10231 0.10255 -0.84015 D26 3.02854 0.00035 0.00000 0.16996 0.17214 -3.08250 D27 -1.00553 -0.00010 0.00000 0.17151 0.17150 -0.83403 D28 1.10912 -0.00138 0.00000 0.13028 0.12973 1.23885 D29 0.60558 0.00036 0.00000 -0.01847 -0.01791 0.58767 D30 -2.71521 0.00097 0.00000 -0.00833 -0.00911 -2.72432 D31 -2.96659 -0.00020 0.00000 0.00151 0.00374 -2.96285 D32 -0.00420 0.00042 0.00000 0.01165 0.01254 0.00835 D33 -1.19962 -0.00165 0.00000 -0.06364 -0.06131 -1.26093 D34 1.76278 -0.00103 0.00000 -0.05349 -0.05250 1.71027 D35 -0.72787 -0.00019 0.00000 0.03343 0.03273 -0.69514 D36 -2.89989 0.00006 0.00000 0.02184 0.02247 -2.87742 D37 1.35950 -0.00011 0.00000 0.02374 0.02425 1.38374 D38 2.83305 0.00019 0.00000 -0.00481 -0.00580 2.82725 D39 0.66103 0.00044 0.00000 -0.01640 -0.01607 0.64497 D40 -1.36277 0.00027 0.00000 -0.01450 -0.01429 -1.37705 D41 1.00856 0.00016 0.00000 0.02612 0.02257 1.03113 D42 -1.16345 0.00041 0.00000 0.01453 0.01230 -1.15115 D43 3.09593 0.00024 0.00000 0.01643 0.01408 3.11001 D44 -1.32552 0.00074 0.00000 0.17571 0.17430 -1.15122 D45 0.91368 0.00104 0.00000 0.17788 0.17421 1.08789 D46 2.87304 0.00045 0.00000 0.13161 0.13101 3.00405 D47 2.86921 0.00126 0.00000 0.16669 0.16574 3.03495 D48 -1.17478 0.00156 0.00000 0.16886 0.16565 -1.00913 D49 0.78458 0.00097 0.00000 0.12258 0.12245 0.90702 D50 0.78191 0.00104 0.00000 0.20343 0.20384 0.98574 D51 3.02111 0.00134 0.00000 0.20560 0.20374 -3.05833 D52 -1.30272 0.00074 0.00000 0.15932 0.16054 -1.14218 D53 0.22948 -0.00037 0.00000 -0.05277 -0.05313 0.17635 D54 2.39900 0.00045 0.00000 -0.04023 -0.04122 2.35779 D55 -1.83608 -0.00020 0.00000 -0.04196 -0.04277 -1.87885 D56 -1.91454 -0.00135 0.00000 -0.07047 -0.06992 -1.98446 D57 0.25499 -0.00053 0.00000 -0.05794 -0.05801 0.19697 D58 2.30309 -0.00118 0.00000 -0.05967 -0.05956 2.24353 D59 2.35229 -0.00100 0.00000 -0.05481 -0.05436 2.29793 D60 -1.76136 -0.00018 0.00000 -0.04227 -0.04245 -1.80382 D61 0.28674 -0.00083 0.00000 -0.04400 -0.04400 0.24274 D62 0.13678 0.00007 0.00000 -0.16699 -0.16681 -0.03003 D63 -1.67065 0.00128 0.00000 -0.14004 -0.13826 -1.80891 D64 1.95181 0.00113 0.00000 -0.09945 -0.09813 1.85367 D65 1.93384 -0.00121 0.00000 -0.12953 -0.13135 1.80249 D66 0.12641 0.00000 0.00000 -0.10258 -0.10280 0.02361 D67 -2.53432 -0.00015 0.00000 -0.06199 -0.06267 -2.59699 D68 -1.73775 -0.00175 0.00000 -0.09154 -0.09296 -1.83071 D69 2.73801 -0.00054 0.00000 -0.06459 -0.06441 2.67360 D70 0.07728 -0.00069 0.00000 -0.02400 -0.02428 0.05300 D71 -2.05404 0.00166 0.00000 0.11020 0.11292 -1.94112 D72 1.08692 0.00145 0.00000 0.11129 0.11375 1.20067 D73 2.59971 0.00010 0.00000 0.05855 0.05842 2.65813 D74 -0.54251 -0.00010 0.00000 0.05964 0.05925 -0.48326 D75 -0.05635 0.00034 0.00000 0.03952 0.03853 -0.01781 D76 3.08462 0.00014 0.00000 0.04061 0.03936 3.12398 D77 1.81470 0.00163 0.00000 0.07650 0.07360 1.88831 D78 -1.33055 0.00070 0.00000 0.03780 0.03554 -1.29501 D79 -0.07438 0.00081 0.00000 0.00133 0.00174 -0.07264 D80 3.06355 -0.00012 0.00000 -0.03737 -0.03633 3.02722 D81 -2.77201 0.00041 0.00000 0.02583 0.02537 -2.74663 D82 0.36593 -0.00052 0.00000 -0.01286 -0.01269 0.35323 D83 0.00913 0.00034 0.00000 -0.03716 -0.03633 -0.02721 D84 -3.13198 0.00051 0.00000 -0.03800 -0.03698 3.11423 D85 0.03914 -0.00074 0.00000 0.02221 0.02139 0.06053 D86 -3.09956 -0.00001 0.00000 0.05280 0.05147 -3.04810 Item Value Threshold Converged? Maximum Force 0.011218 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.490026 0.001800 NO RMS Displacement 0.101683 0.001200 NO Predicted change in Energy=-4.403989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489853 1.440249 0.713462 2 6 0 -0.253222 1.048322 0.204642 3 6 0 -0.933224 3.660218 0.097959 4 6 0 -1.827179 2.797753 0.689887 5 1 0 -2.115291 0.725883 1.268496 6 1 0 -2.686621 3.172483 1.263463 7 6 0 0.353835 1.750596 -0.936327 8 1 0 1.475588 1.742742 -0.859019 9 1 0 0.122672 1.184570 -1.881370 10 6 0 -0.135642 3.184117 -1.070909 11 1 0 0.725255 3.877971 -1.267716 12 1 0 -0.822789 3.243945 -1.962705 13 1 0 -1.034069 4.754502 0.178545 14 1 0 0.087186 0.017194 0.394699 15 6 0 0.437851 3.447351 1.755109 16 1 0 -0.261097 3.933054 2.438815 17 6 0 0.825265 2.088771 1.799530 18 1 0 0.476984 1.324554 2.497515 19 6 0 1.579520 4.194633 1.151100 20 6 0 2.222076 2.006497 1.297222 21 8 0 2.638585 3.267391 0.868074 22 8 0 3.054993 1.116964 1.219830 23 8 0 1.779502 5.365762 0.867494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393470 0.000000 3 C 2.370008 2.701070 0.000000 4 C 1.398986 2.402771 1.376001 0.000000 5 H 1.099798 2.168652 3.373094 2.170355 0.000000 6 H 2.176095 3.399204 2.161177 1.099115 2.512428 7 C 2.493451 1.470890 2.524465 2.915121 3.465236 8 H 3.370168 2.145315 3.224112 3.797423 4.295897 9 H 3.065739 2.123983 3.340882 3.607719 3.891083 10 C 2.838827 2.490477 1.493004 2.472039 3.928707 11 H 3.843729 3.336490 2.159407 3.393228 4.943352 12 H 3.295476 3.137285 2.105188 2.871260 4.295563 13 H 3.387941 3.787634 1.101872 2.172409 4.311242 14 H 2.147963 1.102373 3.794854 3.388722 2.473190 15 C 2.971452 2.938855 2.161321 2.585930 3.763205 16 H 3.271201 3.648735 2.450673 2.607732 3.885052 17 C 2.638161 2.188455 2.908105 2.961321 3.284255 18 H 2.657946 2.422142 3.633439 3.278262 2.930663 19 C 4.147192 3.762180 2.776434 3.710739 5.069283 20 C 3.799977 2.870354 3.758849 4.170301 4.522560 21 O 4.517339 3.704991 3.674944 4.493925 5.405455 22 O 4.584380 3.461157 4.861338 5.190519 5.185282 23 O 5.110974 4.817845 3.295444 4.431068 6.071136 6 7 8 9 10 6 H 0.000000 7 C 4.013130 0.000000 8 H 4.886008 1.124441 0.000000 9 H 4.661963 1.125579 1.785255 0.000000 10 C 3.457878 1.520750 2.172216 2.172961 0.000000 11 H 4.306447 2.184833 2.299834 2.827381 1.123081 12 H 3.726545 2.160552 2.958761 2.267496 1.127408 13 H 2.531948 3.491799 4.055319 4.280854 2.198730 14 H 4.290059 2.201685 2.544992 2.558225 3.496722 15 C 3.174838 3.182745 3.288808 4.294589 2.895612 16 H 2.800551 4.066060 4.323106 5.134728 3.590934 17 C 3.714181 2.796698 2.758721 3.854898 3.219091 18 H 3.866022 3.462362 3.526813 4.395425 4.070250 19 C 4.388322 3.439908 3.172247 4.514283 2.983328 20 C 5.045391 2.923107 2.296996 3.896987 3.543116 21 O 5.340708 3.282775 2.580691 4.269356 3.385695 22 O 6.098622 3.513796 2.684722 4.268550 4.438554 23 O 4.991345 4.284358 4.024859 5.271025 3.490668 11 12 13 14 15 11 H 0.000000 12 H 1.811474 0.000000 13 H 2.440327 2.628949 0.000000 14 H 4.251630 4.098455 4.872989 0.000000 15 C 3.066840 3.930996 2.522052 3.706704 0.000000 16 H 3.835922 4.490406 2.526080 4.430990 1.091737 17 C 3.552357 4.266722 3.631919 2.609548 1.413436 18 H 4.556154 5.026632 4.407431 2.506584 2.249214 19 C 2.584708 4.046069 2.844321 4.500022 1.492201 20 C 3.510242 4.629212 4.405161 3.054444 2.338627 21 O 2.931764 4.471573 4.021857 4.159027 2.379590 22 O 4.386197 5.448832 5.571030 3.270812 3.544948 23 O 2.807861 4.391361 2.960485 5.629800 2.503635 16 17 18 19 20 16 H 0.000000 17 C 2.233886 0.000000 18 H 2.711546 1.092021 0.000000 19 C 2.261527 2.328952 3.356452 0.000000 20 C 3.343801 1.486662 2.225105 2.285206 0.000000 21 O 3.364297 2.354758 3.331998 1.435793 1.395529 22 O 4.518046 2.500429 2.884736 3.413764 1.221069 23 O 2.947159 3.538068 4.548063 1.221462 3.415435 21 22 23 21 O 0.000000 22 O 2.218437 0.000000 23 O 2.267418 4.450089 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 2.276849 -0.760832 -0.655242 2 6 0 1.343132 -1.398498 0.159198 3 6 0 1.397172 1.301627 0.112464 4 6 0 2.281538 0.637226 -0.705978 5 1 0 2.884735 -1.340724 -1.364999 6 1 0 2.849104 1.168687 -1.482812 7 6 0 0.908265 -0.796297 1.428750 8 1 0 -0.160686 -1.064190 1.652230 9 1 0 1.503840 -1.245604 2.271567 10 6 0 1.066663 0.716089 1.445495 11 1 0 0.149523 1.203980 1.872258 12 1 0 1.929069 0.976720 2.123269 13 1 0 1.214728 2.384436 0.021026 14 1 0 1.215781 -2.488441 0.054159 15 6 0 -0.269820 0.696925 -1.123165 16 1 0 0.092733 1.293990 -1.962187 17 6 0 -0.326611 -0.714686 -1.079226 18 1 0 -0.003970 -1.413660 -1.853724 19 6 0 -1.356103 1.193358 -0.228621 20 6 0 -1.484449 -1.088238 -0.224806 21 8 0 -2.057306 0.064318 0.314594 22 8 0 -2.036350 -2.139424 0.060537 23 8 0 -1.743178 2.300701 0.111869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166846 0.8830950 0.6774120 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.7005269712 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=899243. SCF Done: E(RAM1) = -0.471497221152E-01 A.U. after 16 cycles Convg = 0.4915D-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 -0.001110879 -0.004020090 0.001511693 2 6 -0.010524060 -0.008835702 0.009187462 3 6 0.010585226 0.014361217 -0.010485688 4 6 -0.011501642 -0.010100782 0.005966859 5 1 0.000305588 0.000102855 0.000625121 6 1 -0.000937804 -0.000656230 0.000013192 7 6 0.006969252 0.007406512 -0.009041935 8 1 0.000909386 -0.000999433 -0.000951582 9 1 -0.002064154 -0.000287247 0.000043301 10 6 -0.001144802 0.002218330 -0.001496160 11 1 0.000177305 -0.000859974 0.000944624 12 1 0.001227669 0.001389110 -0.000747142 13 1 -0.001754748 0.000731183 0.000381588 14 1 0.002985926 0.000004344 -0.000129544 15 6 0.012132080 -0.008949727 -0.002611094 16 1 -0.000372818 0.001021738 -0.001373328 17 6 -0.000279061 0.003558784 0.005636430 18 1 -0.002528931 0.001165893 0.000913948 19 6 0.007253412 -0.005869461 -0.001732048 20 6 -0.001027856 -0.002992126 0.002297936 21 8 -0.011669011 0.024195359 0.001312258 22 8 0.000351172 -0.003771801 -0.000849675 23 8 0.002018749 -0.008812753 0.000583783 ------------------------------------------------------------------- Cartesian Forces: Max 0.024195359 RMS 0.005932032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019557840 RMS 0.002936055 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08033 -0.00492 0.00360 0.00670 0.00815 Eigenvalues --- 0.01010 0.01102 0.01511 0.01772 0.02042 Eigenvalues --- 0.02069 0.02614 0.02663 0.02889 0.03142 Eigenvalues --- 0.03306 0.03521 0.03524 0.03748 0.03813 Eigenvalues --- 0.03918 0.04200 0.04329 0.04578 0.05905 Eigenvalues --- 0.06051 0.06532 0.06671 0.07282 0.07951 Eigenvalues --- 0.08533 0.09544 0.09992 0.10258 0.11495 Eigenvalues --- 0.12536 0.13520 0.15161 0.16140 0.21545 Eigenvalues --- 0.21656 0.27191 0.28253 0.30444 0.31294 Eigenvalues --- 0.33515 0.35351 0.39099 0.39350 0.39890 Eigenvalues --- 0.39918 0.40150 0.40524 0.40646 0.40745 Eigenvalues --- 0.42470 0.44016 0.45592 0.47903 0.49863 Eigenvalues --- 0.66443 0.94783 0.95800 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.65154 0.49755 -0.14882 -0.14789 0.13641 D30 D82 D29 D4 R1 1 -0.11899 -0.11436 -0.11079 0.11075 -0.11005 RFO step: Lambda0=1.090092974D-04 Lambda=-9.79410734D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10782535 RMS(Int)= 0.00499725 Iteration 2 RMS(Cart)= 0.00594237 RMS(Int)= 0.00125231 Iteration 3 RMS(Cart)= 0.00001587 RMS(Int)= 0.00125222 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 0.00078 0.00000 -0.00994 -0.00977 2.62351 R2 2.64370 0.00159 0.00000 -0.00364 -0.00347 2.64023 R3 2.07832 0.00007 0.00000 0.00006 0.00006 2.07837 R4 2.77958 0.01429 0.00000 0.11126 0.11107 2.89064 R5 2.08318 0.00090 0.00000 -0.00370 -0.00370 2.07948 R6 4.13558 0.00399 0.00000 0.03441 0.03416 4.16974 R7 2.60027 0.01862 0.00000 0.06433 0.06432 2.66459 R8 2.82137 0.00065 0.00000 -0.00872 -0.00775 2.81362 R9 2.08224 0.00091 0.00000 0.00177 0.00177 2.08401 R10 4.08430 0.00433 0.00000 -0.01828 -0.01871 4.06560 R11 2.07703 0.00052 0.00000 0.00088 0.00088 2.07791 R12 2.12489 0.00085 0.00000 -0.00452 -0.00452 2.12037 R13 2.12704 0.00053 0.00000 -0.00026 -0.00026 2.12677 R14 2.87380 0.00185 0.00000 0.00478 0.00572 2.87952 R15 2.12231 -0.00056 0.00000 -0.00026 -0.00026 2.12206 R16 2.13049 -0.00008 0.00000 -0.00153 -0.00153 2.12896 R17 2.06308 -0.00017 0.00000 0.00428 0.00428 2.06737 R18 2.67101 -0.00511 0.00000 -0.01951 -0.02089 2.65012 R19 2.81985 -0.00296 0.00000 -0.01917 -0.01911 2.80074 R20 2.06362 0.00057 0.00000 0.00225 0.00225 2.06587 R21 2.80938 0.00005 0.00000 -0.00245 -0.00266 2.80673 R22 2.71325 -0.01956 0.00000 -0.12625 -0.12597 2.58729 R23 2.30823 -0.00825 0.00000 -0.00326 -0.00326 2.30497 R24 2.63717 0.00894 0.00000 0.08285 0.08297 2.72014 R25 2.30749 0.00304 0.00000 -0.00311 -0.00311 2.30438 A1 2.07231 -0.00075 0.00000 -0.00823 -0.00915 2.06316 A2 2.10164 0.00032 0.00000 0.00407 0.00437 2.10601 A3 2.09632 0.00038 0.00000 0.00484 0.00536 2.10168 A4 2.11206 0.00060 0.00000 -0.03861 -0.03924 2.07282 A5 2.06482 -0.00027 0.00000 0.06903 0.06840 2.13321 A6 1.60832 0.00176 0.00000 0.05257 0.05187 1.66019 A7 2.04079 -0.00020 0.00000 -0.03910 -0.03798 2.00281 A8 1.70614 -0.00236 0.00000 -0.02112 -0.02227 1.68387 A9 1.73846 0.00027 0.00000 -0.00787 -0.00887 1.72959 A10 2.07599 0.00030 0.00000 -0.00366 -0.00427 2.07172 A11 2.13123 -0.00011 0.00000 -0.01711 -0.01699 2.11424 A12 1.59137 -0.00136 0.00000 0.00042 0.00023 1.59159 A13 2.00737 -0.00013 0.00000 0.01329 0.01375 2.02112 A14 1.80285 -0.00004 0.00000 0.00431 0.00264 1.80549 A15 1.67076 0.00129 0.00000 0.01275 0.01410 1.68486 A16 2.04744 -0.00044 0.00000 0.02391 0.02281 2.07025 A17 2.10665 -0.00086 0.00000 -0.01187 -0.01157 2.09508 A18 2.11624 0.00115 0.00000 -0.01344 -0.01273 2.10352 A19 1.93378 -0.00016 0.00000 -0.01940 -0.01817 1.91560 A20 1.90332 -0.00094 0.00000 -0.03291 -0.03211 1.87120 A21 1.96695 0.00098 0.00000 0.02117 0.01749 1.98443 A22 1.83288 0.00033 0.00000 0.02519 0.02432 1.85720 A23 1.91109 -0.00059 0.00000 0.01278 0.01334 1.92443 A24 1.91094 0.00033 0.00000 -0.00695 -0.00505 1.90590 A25 1.98587 -0.00095 0.00000 -0.00552 -0.00815 1.97772 A26 1.92803 0.00038 0.00000 0.00895 0.00942 1.93745 A27 1.85122 0.00049 0.00000 0.00917 0.01012 1.86134 A28 1.92960 -0.00019 0.00000 -0.01689 -0.01620 1.91341 A29 1.89252 0.00074 0.00000 0.01497 0.01587 1.90839 A30 1.87109 -0.00041 0.00000 -0.00965 -0.01002 1.86107 A31 1.60102 -0.00078 0.00000 -0.01264 -0.01085 1.59017 A32 1.86778 0.00226 0.00000 0.02422 0.01981 1.88760 A33 1.69680 -0.00173 0.00000 -0.01318 -0.01114 1.68566 A34 2.19373 -0.00103 0.00000 -0.02482 -0.02379 2.16994 A35 2.11826 -0.00119 0.00000 -0.00083 -0.00113 2.11713 A36 1.85915 0.00227 0.00000 0.02677 0.02622 1.88536 A37 1.87444 0.00037 0.00000 -0.01020 -0.01407 1.86037 A38 1.54672 -0.00126 0.00000 -0.03552 -0.03531 1.51141 A39 1.76244 0.00159 0.00000 0.07886 0.08096 1.84340 A40 2.22098 0.00087 0.00000 -0.02275 -0.02234 2.19863 A41 1.87560 -0.00318 0.00000 -0.02341 -0.02375 1.85185 A42 2.06791 0.00226 0.00000 0.03678 0.03648 2.10438 A43 1.89729 0.00321 0.00000 0.01279 0.01206 1.90934 A44 2.34536 0.00270 0.00000 0.01355 0.01390 2.35926 A45 2.04054 -0.00591 0.00000 -0.02634 -0.02597 2.01457 A46 1.91168 -0.00249 0.00000 -0.01921 -0.02032 1.89136 A47 2.34988 -0.00089 0.00000 0.01334 0.01379 2.36367 A48 2.02098 0.00338 0.00000 0.00653 0.00704 2.02802 A49 1.87835 0.00021 0.00000 0.00821 0.00746 1.88582 D1 -0.58983 0.00068 0.00000 -0.01247 -0.01161 -0.60143 D2 2.94433 0.00035 0.00000 0.02043 0.02188 2.96621 D3 1.16207 -0.00091 0.00000 -0.01055 -0.01331 1.14876 D4 2.72356 0.00095 0.00000 -0.01737 -0.01597 2.70759 D5 -0.02547 0.00062 0.00000 0.01554 0.01752 -0.00795 D6 -1.80773 -0.00064 0.00000 -0.01545 -0.01767 -1.82541 D7 0.05578 -0.00034 0.00000 -0.05698 -0.05606 -0.00028 D8 -2.91641 0.00051 0.00000 -0.04658 -0.04531 -2.96172 D9 3.02612 -0.00061 0.00000 -0.05218 -0.05180 2.97432 D10 0.05393 0.00023 0.00000 -0.04177 -0.04105 0.01288 D11 2.58257 0.00114 0.00000 0.14047 0.13935 2.72193 D12 -1.69154 0.00090 0.00000 0.14090 0.14060 -1.55094 D13 0.43436 0.00131 0.00000 0.12292 0.12297 0.55733 D14 -0.94642 0.00145 0.00000 0.13132 0.13155 -0.81487 D15 1.06265 0.00121 0.00000 0.13175 0.13279 1.19545 D16 -3.09463 0.00162 0.00000 0.11376 0.11517 -2.97946 D17 0.88541 0.00038 0.00000 0.09954 0.10014 0.98554 D18 2.89448 0.00015 0.00000 0.09996 0.10138 2.99586 D19 -1.26281 0.00056 0.00000 0.08198 0.08376 -1.17905 D20 -1.00236 -0.00217 0.00000 0.12681 0.12597 -0.87639 D21 1.24611 -0.00164 0.00000 0.08660 0.08715 1.33327 D22 -2.96420 0.00053 0.00000 0.12302 0.12309 -2.84110 D23 1.12168 -0.00154 0.00000 0.09446 0.09218 1.21386 D24 -2.91303 -0.00101 0.00000 0.05424 0.05336 -2.85967 D25 -0.84015 0.00117 0.00000 0.09067 0.08931 -0.75085 D26 -3.08250 -0.00231 0.00000 0.04595 0.04509 -3.03741 D27 -0.83403 -0.00178 0.00000 0.00574 0.00627 -0.82775 D28 1.23885 0.00039 0.00000 0.04216 0.04222 1.28107 D29 0.58767 0.00135 0.00000 0.04962 0.04964 0.63730 D30 -2.72432 0.00029 0.00000 0.03934 0.03898 -2.68534 D31 -2.96285 0.00147 0.00000 0.03143 0.03226 -2.93059 D32 0.00835 0.00041 0.00000 0.02115 0.02160 0.02995 D33 -1.26093 0.00212 0.00000 0.04504 0.04722 -1.21371 D34 1.71027 0.00106 0.00000 0.03476 0.03656 1.74684 D35 -0.69514 0.00046 0.00000 0.07112 0.07127 -0.62387 D36 -2.87742 0.00113 0.00000 0.09071 0.09154 -2.78588 D37 1.38374 0.00115 0.00000 0.09253 0.09292 1.47666 D38 2.82725 0.00035 0.00000 0.09471 0.09450 2.92175 D39 0.64497 0.00102 0.00000 0.11430 0.11477 0.75974 D40 -1.37705 0.00104 0.00000 0.11612 0.11615 -1.26091 D41 1.03113 -0.00108 0.00000 0.07300 0.07171 1.10284 D42 -1.15115 -0.00041 0.00000 0.09259 0.09198 -1.05917 D43 3.11001 -0.00039 0.00000 0.09441 0.09336 -3.07982 D44 -1.15122 -0.00078 0.00000 0.11373 0.11368 -1.03753 D45 1.08789 -0.00158 0.00000 0.08842 0.08879 1.17668 D46 3.00405 0.00076 0.00000 0.11821 0.11770 3.12175 D47 3.03495 -0.00070 0.00000 0.11673 0.11764 -3.13060 D48 -1.00913 -0.00150 0.00000 0.09141 0.09274 -0.91639 D49 0.90702 0.00084 0.00000 0.12121 0.12165 1.02868 D50 0.98574 -0.00096 0.00000 0.09765 0.09785 1.08359 D51 -3.05833 -0.00176 0.00000 0.07233 0.07295 -2.98538 D52 -1.14218 0.00058 0.00000 0.10213 0.10186 -1.04032 D53 0.17635 0.00007 0.00000 -0.13286 -0.13244 0.04391 D54 2.35779 -0.00029 0.00000 -0.13867 -0.13879 2.21899 D55 -1.87885 -0.00046 0.00000 -0.15105 -0.15085 -2.02970 D56 -1.98446 0.00002 0.00000 -0.13218 -0.13144 -2.11590 D57 0.19697 -0.00035 0.00000 -0.13799 -0.13779 0.05918 D58 2.24353 -0.00051 0.00000 -0.15038 -0.14985 2.09368 D59 2.29793 -0.00023 0.00000 -0.16552 -0.16533 2.13260 D60 -1.80382 -0.00060 0.00000 -0.17133 -0.17168 -1.97550 D61 0.24274 -0.00076 0.00000 -0.18372 -0.18374 0.05900 D62 -0.03003 -0.00129 0.00000 -0.14869 -0.14814 -0.17818 D63 -1.80891 -0.00032 0.00000 -0.08138 -0.08025 -1.88916 D64 1.85367 -0.00069 0.00000 -0.07380 -0.07296 1.78071 D65 1.80249 -0.00099 0.00000 -0.15818 -0.15867 1.64382 D66 0.02361 -0.00002 0.00000 -0.09087 -0.09077 -0.06716 D67 -2.59699 -0.00039 0.00000 -0.08328 -0.08349 -2.68047 D68 -1.83071 -0.00108 0.00000 -0.15343 -0.15395 -1.98466 D69 2.67360 -0.00012 0.00000 -0.08611 -0.08605 2.58754 D70 0.05300 -0.00048 0.00000 -0.07853 -0.07877 -0.02577 D71 -1.94112 -0.00189 0.00000 0.03330 0.03759 -1.90353 D72 1.20067 -0.00169 0.00000 0.04054 0.04379 1.24446 D73 2.65813 0.00036 0.00000 0.05676 0.05761 2.71574 D74 -0.48326 0.00057 0.00000 0.06400 0.06381 -0.41945 D75 -0.01781 0.00045 0.00000 0.06101 0.06120 0.04339 D76 3.12398 0.00066 0.00000 0.06825 0.06740 -3.09181 D77 1.88831 0.00060 0.00000 0.08827 0.08364 1.97195 D78 -1.29501 0.00079 0.00000 0.10931 0.10569 -1.18932 D79 -0.07264 0.00060 0.00000 0.07432 0.07392 0.00128 D80 3.02722 0.00079 0.00000 0.09536 0.09597 3.12319 D81 -2.74663 0.00056 0.00000 0.09981 0.09991 -2.64673 D82 0.35323 0.00075 0.00000 0.12085 0.12195 0.47519 D83 -0.02721 -0.00026 0.00000 -0.01649 -0.01464 -0.04184 D84 3.11423 -0.00043 0.00000 -0.02229 -0.01947 3.09476 D85 0.06053 -0.00009 0.00000 -0.03297 -0.03476 0.02576 D86 -3.04810 -0.00016 0.00000 -0.04992 -0.05234 -3.10044 Item Value Threshold Converged? Maximum Force 0.019558 0.000450 NO RMS Force 0.002936 0.000300 NO Maximum Displacement 0.425422 0.001800 NO RMS Displacement 0.107461 0.001200 NO Predicted change in Energy=-9.074165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541157 1.443195 0.748353 2 6 0 -0.316790 0.994275 0.272147 3 6 0 -0.867018 3.659250 0.068674 4 6 0 -1.829514 2.806516 0.647169 5 1 0 -2.194614 0.777576 1.331078 6 1 0 -2.707500 3.223097 1.161641 7 6 0 0.288121 1.672805 -0.958116 8 1 0 1.401310 1.532064 -0.959963 9 1 0 -0.102452 1.130231 -1.863478 10 6 0 -0.056882 3.152546 -1.073151 11 1 0 0.885299 3.751202 -1.195262 12 1 0 -0.669253 3.321693 -2.003534 13 1 0 -0.958220 4.755747 0.143290 14 1 0 0.047751 -0.026649 0.461190 15 6 0 0.438809 3.406513 1.759697 16 1 0 -0.323360 3.806413 2.434989 17 6 0 0.886758 2.077645 1.771002 18 1 0 0.581988 1.303269 2.479924 19 6 0 1.540840 4.257615 1.252014 20 6 0 2.269669 2.104461 1.229872 21 8 0 2.605632 3.467354 0.911082 22 8 0 3.138628 1.273808 1.025114 23 8 0 1.702280 5.454899 1.084064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388300 0.000000 3 C 2.413986 2.728781 0.000000 4 C 1.397151 2.390229 1.410039 0.000000 5 H 1.099828 2.166684 3.414707 2.172010 0.000000 6 H 2.167767 3.387381 2.184532 1.099582 2.504463 7 C 2.512174 1.529663 2.516865 2.889052 3.493683 8 H 3.403580 2.181554 3.275412 3.826921 4.329987 9 H 2.998247 2.150656 3.273180 3.477934 3.834931 10 C 2.905655 2.556465 1.488903 2.494286 3.998837 11 H 3.871980 3.346484 2.162546 3.414264 4.970987 12 H 3.444105 3.274115 2.108815 2.939020 4.463059 13 H 3.417443 3.817946 1.102810 2.193752 4.331900 14 H 2.183469 1.100415 3.817948 3.403753 2.536077 15 C 2.966091 2.933023 2.151422 2.596729 3.745656 16 H 3.148424 3.547683 2.432420 2.542557 3.727475 17 C 2.709818 2.206533 2.911207 3.028595 3.373214 18 H 2.743294 2.403655 3.669385 3.381432 3.050528 19 C 4.203967 3.880762 2.748838 3.718980 5.105932 20 C 3.897632 2.973133 3.688436 4.199492 4.658401 21 O 4.617312 3.881354 3.578516 4.491868 5.518485 22 O 4.691021 3.547535 4.759234 5.212913 5.365010 23 O 5.169754 4.963166 3.294945 4.436032 6.092959 6 7 8 9 10 6 H 0.000000 7 C 3.983783 0.000000 8 H 4.923730 1.122052 0.000000 9 H 4.507518 1.125439 1.799752 0.000000 10 C 3.467715 1.523776 2.182911 2.171740 0.000000 11 H 4.329214 2.175453 2.290460 2.879523 1.122945 12 H 3.765967 2.174464 2.929000 2.267903 1.126597 13 H 2.538905 3.502997 4.144476 4.231291 2.205082 14 H 4.317742 2.227185 2.506269 2.600964 3.531633 15 C 3.207892 3.227221 3.440424 4.312982 2.887080 16 H 2.765103 4.054548 4.435409 5.068291 3.578491 17 C 3.821266 2.823181 2.832065 3.884015 3.183563 18 H 4.030427 3.470308 3.543509 4.400402 4.056146 19 C 4.373418 3.624255 3.512968 4.710332 3.029898 20 C 5.101786 2.983312 2.424266 4.018071 3.437330 21 O 5.324643 3.476373 2.948992 4.527035 3.335456 22 O 6.164055 3.495395 2.650566 4.343866 4.259537 23 O 4.942987 4.524884 4.433651 5.536046 3.612347 11 12 13 14 15 11 H 0.000000 12 H 1.803999 0.000000 13 H 2.489858 2.597858 0.000000 14 H 4.209214 4.219047 4.897382 0.000000 15 C 3.008313 3.923888 2.526835 3.691293 0.000000 16 H 3.826569 4.478290 2.560501 4.327352 1.094003 17 C 3.405806 4.268014 3.636704 2.616791 1.402382 18 H 4.426214 5.073562 4.444289 2.475758 2.227748 19 C 2.583670 4.044633 2.778975 4.605392 1.482089 20 C 3.241838 4.535839 4.316161 3.173235 2.308269 21 O 2.734374 4.386465 3.866588 4.353530 2.327869 22 O 4.018089 5.278872 5.448456 3.400400 3.518105 23 O 2.960636 4.439369 2.907254 5.759584 2.499745 16 17 18 19 20 16 H 0.000000 17 C 2.212217 0.000000 18 H 2.662218 1.093213 0.000000 19 C 2.253498 2.334403 3.339958 0.000000 20 C 3.327575 1.485255 2.247845 2.273270 0.000000 21 O 3.319074 2.371767 3.352561 1.369135 1.439436 22 O 4.515219 2.504679 2.941725 3.392272 1.219425 23 O 2.940361 3.541581 4.521008 1.219738 3.401268 21 22 23 21 O 0.000000 22 O 2.260250 0.000000 23 O 2.190046 4.421322 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 2.389541 -0.449334 -0.760675 2 6 0 1.559689 -1.307256 -0.051667 3 6 0 1.206524 1.377789 0.283079 4 6 0 2.214328 0.926717 -0.593891 5 1 0 3.053504 -0.834710 -1.548241 6 1 0 2.732106 1.632223 -1.259660 7 6 0 1.104438 -0.899219 1.350517 8 1 0 0.146609 -1.424748 1.606217 9 1 0 1.877975 -1.277682 2.075100 10 6 0 0.944564 0.605617 1.528856 11 1 0 -0.077995 0.830895 1.934601 12 1 0 1.683767 0.971017 2.296504 13 1 0 0.897664 2.436321 0.300560 14 1 0 1.526997 -2.389141 -0.250086 15 6 0 -0.329813 0.696586 -1.060144 16 1 0 0.046927 1.347149 -1.854926 17 6 0 -0.287024 -0.704626 -1.098220 18 1 0 0.065715 -1.313810 -1.934631 19 6 0 -1.481671 1.097480 -0.218066 20 6 0 -1.404497 -1.174374 -0.239981 21 8 0 -2.086923 -0.021842 0.287223 22 8 0 -1.854656 -2.260794 0.082581 23 8 0 -1.989639 2.158412 0.104660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220175 0.8627622 0.6661802 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.2701985143 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=899243. SCF Done: E(RAM1) = -0.453888693747E-01 A.U. after 16 cycles Convg = 0.5157D-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 0.001476291 0.001389935 0.000631942 2 6 0.014358901 0.013561257 -0.026872175 3 6 -0.011893429 -0.010752717 0.006005258 4 6 0.008904252 0.009805199 -0.004783868 5 1 -0.000229412 0.000453402 0.000202458 6 1 0.000267792 0.000519093 -0.000371418 7 6 -0.009794991 -0.009763758 0.018109396 8 1 -0.000388301 -0.000207586 0.000870259 9 1 -0.000376660 0.000007483 0.001650338 10 6 0.000774182 -0.004699934 0.002982082 11 1 0.000004769 0.000764424 0.001584772 12 1 0.000755722 -0.000250629 -0.000328032 13 1 -0.001563865 -0.000858811 0.000199559 14 1 -0.000452375 0.001258890 0.001433295 15 6 -0.013612157 0.004992523 0.005582681 16 1 0.000604908 0.001998035 -0.000008952 17 6 0.001879197 -0.004802394 0.000571590 18 1 0.000246322 -0.000451197 -0.001219624 19 6 -0.015613257 0.012709305 0.003412773 20 6 0.005201293 0.005106087 -0.003914713 21 8 0.025501546 -0.039079737 -0.005056037 22 8 -0.001862330 0.005272588 -0.000557413 23 8 -0.004188398 0.013028544 -0.000124171 ------------------------------------------------------------------- Cartesian Forces: Max 0.039079737 RMS 0.008810628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035695710 RMS 0.004474863 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 19 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 --- -0.07926 -0.01802 0.00252 0.00645 0.00786 Eigenvalues --- 0.01013 0.01104 0.01487 0.01773 0.02045 Eigenvalues --- 0.02098 0.02622 0.02733 0.02889 0.03135 Eigenvalues --- 0.03298 0.03516 0.03582 0.03740 0.03817 Eigenvalues --- 0.03935 0.04193 0.04331 0.04567 0.05889 Eigenvalues --- 0.06112 0.06535 0.06669 0.07310 0.07929 Eigenvalues --- 0.08645 0.09549 0.09975 0.10306 0.11568 Eigenvalues --- 0.12707 0.13434 0.15161 0.16103 0.21572 Eigenvalues --- 0.22713 0.27672 0.29804 0.30622 0.31941 Eigenvalues --- 0.33466 0.35469 0.39040 0.39361 0.39892 Eigenvalues --- 0.39986 0.40150 0.40525 0.40646 0.40774 Eigenvalues --- 0.42437 0.44170 0.45577 0.47852 0.50452 Eigenvalues --- 0.66198 0.95002 0.96044 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 -0.64799 -0.50272 0.15237 0.14894 -0.13830 D30 R1 D82 D4 D29 1 0.12019 0.11510 0.11312 -0.11214 0.11117 RFO step: Lambda0=5.301929402D-06 Lambda=-1.89577400D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08540264 RMS(Int)= 0.00292410 Iteration 2 RMS(Cart)= 0.00375798 RMS(Int)= 0.00104418 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00104417 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62351 0.00173 0.00000 0.01504 0.01510 2.63860 R2 2.64023 -0.00006 0.00000 -0.00216 -0.00210 2.63813 R3 2.07837 -0.00003 0.00000 0.00017 0.00017 2.07854 R4 2.89064 -0.02670 0.00000 -0.10706 -0.10705 2.78359 R5 2.07948 -0.00107 0.00000 0.00123 0.00123 2.08071 R6 4.16974 -0.00300 0.00000 -0.04877 -0.04817 4.12158 R7 2.66459 -0.01662 0.00000 -0.03032 -0.03034 2.63425 R8 2.81362 -0.00129 0.00000 0.00548 0.00515 2.81877 R9 2.08401 -0.00071 0.00000 -0.00013 -0.00013 2.08388 R10 4.06560 -0.00149 0.00000 -0.01715 -0.01758 4.04802 R11 2.07791 -0.00019 0.00000 -0.00038 -0.00038 2.07753 R12 2.12037 -0.00036 0.00000 0.00408 0.00408 2.12445 R13 2.12677 -0.00120 0.00000 0.00053 0.00053 2.12730 R14 2.87952 -0.00222 0.00000 -0.01281 -0.01322 2.86630 R15 2.12206 0.00024 0.00000 0.00031 0.00031 2.12237 R16 2.12896 -0.00018 0.00000 0.00095 0.00095 2.12991 R17 2.06737 0.00030 0.00000 -0.00347 -0.00347 2.06390 R18 2.65012 0.00735 0.00000 0.02135 0.02176 2.67188 R19 2.80074 0.00578 0.00000 0.01352 0.01379 2.81453 R20 2.06587 -0.00054 0.00000 0.00067 0.00067 2.06654 R21 2.80673 0.00424 0.00000 0.00936 0.00906 2.81579 R22 2.58729 0.03570 0.00000 0.16870 0.16888 2.75617 R23 2.30497 0.01225 0.00000 0.00149 0.00149 2.30646 R24 2.72014 -0.01382 0.00000 -0.08734 -0.08752 2.63262 R25 2.30438 -0.00483 0.00000 0.00232 0.00232 2.30670 A1 2.06316 0.00134 0.00000 0.00804 0.00762 2.07078 A2 2.10601 0.00001 0.00000 -0.00093 -0.00072 2.10529 A3 2.10168 -0.00123 0.00000 -0.00809 -0.00803 2.09365 A4 2.07282 0.00060 0.00000 0.02420 0.02490 2.09772 A5 2.13321 -0.00025 0.00000 -0.03654 -0.03679 2.09642 A6 1.66019 -0.00063 0.00000 0.01879 0.01812 1.67831 A7 2.00281 -0.00008 0.00000 0.00521 0.00490 2.00771 A8 1.68387 0.00181 0.00000 -0.01310 -0.01488 1.66899 A9 1.72959 -0.00171 0.00000 0.01156 0.01371 1.74330 A10 2.07172 -0.00090 0.00000 -0.00001 0.00113 2.07285 A11 2.11424 -0.00070 0.00000 -0.00030 -0.00053 2.11371 A12 1.59159 0.00337 0.00000 -0.02948 -0.03123 1.56036 A13 2.02112 0.00171 0.00000 0.00292 0.00228 2.02340 A14 1.80549 -0.00342 0.00000 0.02544 0.02415 1.82963 A15 1.68486 -0.00046 0.00000 -0.00162 0.00060 1.68546 A16 2.07025 -0.00182 0.00000 -0.02911 -0.02969 2.04057 A17 2.09508 0.00192 0.00000 0.01451 0.01454 2.10962 A18 2.10352 0.00003 0.00000 0.01309 0.01340 2.11692 A19 1.91560 -0.00150 0.00000 0.00000 0.00012 1.91573 A20 1.87120 -0.00002 0.00000 0.01070 0.01082 1.88202 A21 1.98443 0.00056 0.00000 -0.01755 -0.01787 1.96656 A22 1.85720 0.00044 0.00000 -0.00315 -0.00324 1.85396 A23 1.92443 0.00137 0.00000 0.01037 0.00960 1.93403 A24 1.90590 -0.00090 0.00000 0.00045 0.00146 1.90736 A25 1.97772 0.00150 0.00000 0.01628 0.01538 1.99310 A26 1.93745 -0.00117 0.00000 -0.02016 -0.01997 1.91748 A27 1.86134 -0.00023 0.00000 -0.00256 -0.00233 1.85901 A28 1.91341 0.00052 0.00000 0.01846 0.01799 1.93140 A29 1.90839 -0.00113 0.00000 -0.02128 -0.02005 1.88834 A30 1.86107 0.00041 0.00000 0.00784 0.00773 1.86880 A31 1.59017 -0.00025 0.00000 -0.01097 -0.00934 1.58084 A32 1.88760 -0.00200 0.00000 -0.02507 -0.02950 1.85810 A33 1.68566 0.00191 0.00000 -0.02969 -0.02805 1.65761 A34 2.16994 0.00255 0.00000 0.02170 0.02104 2.19098 A35 2.11713 0.00076 0.00000 0.02415 0.02320 2.14032 A36 1.88536 -0.00304 0.00000 -0.01295 -0.01334 1.87203 A37 1.86037 -0.00133 0.00000 -0.01092 -0.01581 1.84456 A38 1.51141 0.00240 0.00000 -0.00085 0.00101 1.51242 A39 1.84340 -0.00397 0.00000 0.06073 0.06173 1.90514 A40 2.19863 -0.00170 0.00000 -0.03492 -0.03516 2.16347 A41 1.85185 0.00502 0.00000 0.02027 0.02100 1.87284 A42 2.10438 -0.00236 0.00000 -0.01136 -0.01280 2.09159 A43 1.90934 -0.00518 0.00000 -0.02507 -0.02493 1.88442 A44 2.35926 -0.00441 0.00000 -0.00761 -0.00769 2.35157 A45 2.01457 0.00959 0.00000 0.03271 0.03263 2.04719 A46 1.89136 0.00417 0.00000 0.02659 0.02589 1.91725 A47 2.36367 0.00119 0.00000 -0.00851 -0.00819 2.35548 A48 2.02802 -0.00535 0.00000 -0.01790 -0.01758 2.01044 A49 1.88582 -0.00094 0.00000 -0.00889 -0.00926 1.87656 D1 -0.60143 0.00010 0.00000 -0.00100 -0.00135 -0.60278 D2 2.96621 -0.00060 0.00000 0.01667 0.01571 2.98192 D3 1.14876 0.00195 0.00000 -0.00076 -0.00293 1.14583 D4 2.70759 -0.00060 0.00000 0.00632 0.00690 2.71449 D5 -0.00795 -0.00130 0.00000 0.02400 0.02395 0.01600 D6 -1.82541 0.00125 0.00000 0.00657 0.00532 -1.82009 D7 -0.00028 -0.00084 0.00000 -0.01515 -0.01519 -0.01547 D8 -2.96172 -0.00166 0.00000 -0.00704 -0.00599 -2.96771 D9 2.97432 -0.00002 0.00000 -0.02175 -0.02267 2.95165 D10 0.01288 -0.00084 0.00000 -0.01364 -0.01347 -0.00059 D11 2.72193 -0.00058 0.00000 -0.00043 -0.00082 2.72110 D12 -1.55094 -0.00084 0.00000 0.00165 0.00132 -1.54962 D13 0.55733 -0.00163 0.00000 -0.00125 -0.00054 0.55679 D14 -0.81487 0.00002 0.00000 -0.02729 -0.02733 -0.84220 D15 1.19545 -0.00024 0.00000 -0.02520 -0.02519 1.17026 D16 -2.97946 -0.00104 0.00000 -0.02811 -0.02705 -3.00651 D17 0.98554 -0.00102 0.00000 -0.01968 -0.01832 0.96723 D18 2.99586 -0.00128 0.00000 -0.01759 -0.01617 2.97969 D19 -1.17905 -0.00207 0.00000 -0.02050 -0.01803 -1.19708 D20 -0.87639 0.00120 0.00000 0.13401 0.13421 -0.74218 D21 1.33327 0.00000 0.00000 0.09533 0.09550 1.42876 D22 -2.84110 -0.00215 0.00000 0.08917 0.08956 -2.75155 D23 1.21386 0.00200 0.00000 0.15992 0.16029 1.37415 D24 -2.85967 0.00080 0.00000 0.12124 0.12158 -2.73809 D25 -0.75085 -0.00135 0.00000 0.11507 0.11564 -0.63521 D26 -3.03741 0.00199 0.00000 0.16461 0.16456 -2.87285 D27 -0.82775 0.00079 0.00000 0.12593 0.12585 -0.70191 D28 1.28107 -0.00136 0.00000 0.11976 0.11991 1.40097 D29 0.63730 -0.00279 0.00000 -0.00395 -0.00341 0.63389 D30 -2.68534 -0.00177 0.00000 -0.01198 -0.01255 -2.69790 D31 -2.93059 -0.00208 0.00000 0.00369 0.00487 -2.92572 D32 0.02995 -0.00106 0.00000 -0.00434 -0.00427 0.02568 D33 -1.21371 -0.00063 0.00000 -0.01633 -0.01353 -1.22724 D34 1.74684 0.00040 0.00000 -0.02437 -0.02268 1.72416 D35 -0.62387 0.00032 0.00000 -0.00622 -0.00663 -0.63051 D36 -2.78588 -0.00060 0.00000 -0.02722 -0.02634 -2.81223 D37 1.47666 -0.00034 0.00000 -0.02464 -0.02400 1.45266 D38 2.92175 0.00018 0.00000 -0.01273 -0.01383 2.90791 D39 0.75974 -0.00073 0.00000 -0.03373 -0.03354 0.72619 D40 -1.26091 -0.00048 0.00000 -0.03116 -0.03120 -1.29211 D41 1.10284 0.00200 0.00000 -0.02614 -0.02911 1.07372 D42 -1.05917 0.00109 0.00000 -0.04713 -0.04882 -1.10800 D43 -3.07982 0.00134 0.00000 -0.04456 -0.04648 -3.12630 D44 -1.03753 -0.00062 0.00000 0.14973 0.14972 -0.88781 D45 1.17668 0.00151 0.00000 0.16187 0.16113 1.33781 D46 3.12175 -0.00153 0.00000 0.12972 0.12981 -3.03163 D47 -3.13060 -0.00010 0.00000 0.15411 0.15408 -2.97652 D48 -0.91639 0.00203 0.00000 0.16626 0.16549 -0.75090 D49 1.02868 -0.00101 0.00000 0.13410 0.13417 1.16284 D50 1.08359 -0.00087 0.00000 0.14493 0.14492 1.22851 D51 -2.98538 0.00125 0.00000 0.15708 0.15634 -2.82905 D52 -1.04032 -0.00178 0.00000 0.12492 0.12501 -0.91530 D53 0.04391 -0.00077 0.00000 -0.00254 -0.00277 0.04113 D54 2.21899 -0.00080 0.00000 -0.00287 -0.00353 2.21546 D55 -2.02970 -0.00066 0.00000 0.00489 0.00429 -2.02541 D56 -2.11590 -0.00027 0.00000 0.00237 0.00286 -2.11304 D57 0.05918 -0.00030 0.00000 0.00203 0.00210 0.06129 D58 2.09368 -0.00016 0.00000 0.00980 0.00992 2.10360 D59 2.13260 -0.00107 0.00000 -0.00004 0.00037 2.13298 D60 -1.97550 -0.00110 0.00000 -0.00037 -0.00039 -1.97588 D61 0.05900 -0.00096 0.00000 0.00740 0.00743 0.06643 D62 -0.17818 0.00269 0.00000 -0.14987 -0.14786 -0.32604 D63 -1.88916 0.00128 0.00000 -0.12621 -0.12399 -2.01315 D64 1.78071 -0.00016 0.00000 -0.07706 -0.07535 1.70537 D65 1.64382 0.00210 0.00000 -0.17293 -0.17326 1.47056 D66 -0.06716 0.00069 0.00000 -0.14928 -0.14938 -0.21655 D67 -2.68047 -0.00075 0.00000 -0.10012 -0.10074 -2.78122 D68 -1.98466 0.00262 0.00000 -0.10057 -0.09975 -2.08441 D69 2.58754 0.00121 0.00000 -0.07691 -0.07588 2.51167 D70 -0.02577 -0.00023 0.00000 -0.02775 -0.02724 -0.05301 D71 -1.90353 0.00159 0.00000 0.05236 0.05483 -1.84869 D72 1.24446 0.00104 0.00000 0.04385 0.04579 1.29025 D73 2.71574 0.00056 0.00000 0.07962 0.08020 2.79595 D74 -0.41945 0.00002 0.00000 0.07110 0.07116 -0.34830 D75 0.04339 -0.00059 0.00000 0.01024 0.00961 0.05300 D76 -3.09181 -0.00113 0.00000 0.00173 0.00056 -3.09125 D77 1.97195 -0.00064 0.00000 0.05593 0.05463 2.02658 D78 -1.18932 -0.00028 0.00000 0.06804 0.06663 -1.12269 D79 0.00128 0.00043 0.00000 0.03337 0.03423 0.03550 D80 3.12319 0.00079 0.00000 0.04548 0.04624 -3.11376 D81 -2.64673 -0.00099 0.00000 0.08871 0.08932 -2.55740 D82 0.47519 -0.00063 0.00000 0.10082 0.10133 0.57652 D83 -0.04184 0.00070 0.00000 0.01053 0.01097 -0.03087 D84 3.09476 0.00108 0.00000 0.01706 0.01808 3.11284 D85 0.02576 -0.00075 0.00000 -0.02734 -0.02762 -0.00186 D86 -3.10044 -0.00109 0.00000 -0.03682 -0.03701 -3.13745 Item Value Threshold Converged? Maximum Force 0.035696 0.000450 NO RMS Force 0.004475 0.000300 NO Maximum Displacement 0.384463 0.001800 NO RMS Displacement 0.085655 0.001200 NO Predicted change in Energy=-1.210246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554049 1.508572 0.754025 2 6 0 -0.341905 1.012334 0.270207 3 6 0 -0.817526 3.657657 0.051902 4 6 0 -1.812507 2.875401 0.636095 5 1 0 -2.216208 0.874842 1.362096 6 1 0 -2.673610 3.332583 1.144154 7 6 0 0.273543 1.602473 -0.930928 8 1 0 1.381786 1.413884 -0.921906 9 1 0 -0.130988 1.057207 -1.828861 10 6 0 -0.019872 3.084046 -1.070447 11 1 0 0.932003 3.666176 -1.198632 12 1 0 -0.629038 3.235529 -2.006572 13 1 0 -0.854253 4.758553 0.104061 14 1 0 -0.046140 -0.026782 0.482591 15 6 0 0.398614 3.370302 1.791759 16 1 0 -0.429740 3.675706 2.434711 17 6 0 0.927933 2.062504 1.699055 18 1 0 0.693831 1.257572 2.401315 19 6 0 1.468338 4.311721 1.358520 20 6 0 2.303027 2.179669 1.137232 21 8 0 2.619876 3.521570 0.937975 22 8 0 3.180381 1.387814 0.831930 23 8 0 1.566827 5.526191 1.287512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.377816 2.696592 0.000000 4 C 1.396041 2.401575 1.393985 0.000000 5 H 1.099918 2.173508 3.378902 2.166169 0.000000 6 H 2.175462 3.403555 2.178012 1.099381 2.509423 7 C 2.487565 1.473013 2.525899 2.903018 3.462119 8 H 3.381839 2.133890 3.289345 3.842773 4.295672 9 H 2.983309 2.110115 3.281912 3.494187 3.816230 10 C 2.857362 2.488584 1.491626 2.483820 3.952435 11 H 3.827346 3.289865 2.150525 3.394685 4.925455 12 H 3.385103 3.195115 2.109747 2.917872 4.409067 13 H 3.387409 3.784740 1.102742 2.178892 4.303578 14 H 2.169050 1.101066 3.788881 3.400924 2.509114 15 C 2.890644 2.902327 2.142119 2.543530 3.639948 16 H 2.963991 3.433125 2.414225 2.405734 3.490961 17 C 2.712961 2.181045 2.881710 3.049705 3.377825 18 H 2.798130 2.382124 3.682981 3.466282 3.113645 19 C 4.166279 3.917571 2.712973 3.653609 5.038653 20 C 3.933732 3.018289 3.619425 4.203903 4.709206 21 O 4.637634 3.938824 3.552376 4.489397 5.529264 22 O 4.736610 3.586505 4.663035 5.213464 5.446778 23 O 5.115245 5.005305 3.271588 4.344069 5.995995 6 7 8 9 10 6 H 0.000000 7 C 3.998119 0.000000 8 H 4.939255 1.124211 0.000000 9 H 4.525603 1.125720 1.799520 0.000000 10 C 3.465337 1.516778 2.185440 2.166937 0.000000 11 H 4.312816 2.182683 2.313374 2.886843 1.123109 12 H 3.757229 2.153725 2.922037 2.241589 1.127102 13 H 2.534806 3.507701 4.152021 4.237836 2.208989 14 H 4.315854 2.180529 2.467206 2.554417 3.477049 15 C 3.139964 3.248675 3.486857 4.328947 2.906768 16 H 2.611172 4.015025 4.434449 5.012369 3.578294 17 C 3.859032 2.748940 2.737906 3.818132 3.100327 18 H 4.150396 3.376307 3.397280 4.314495 3.987294 19 C 4.261502 3.742877 3.688535 4.827950 3.101908 20 C 5.108441 2.954530 2.382260 3.997757 3.329805 21 O 5.300869 3.561041 3.071541 4.614729 3.345662 22 O 6.176473 3.406385 2.512283 4.260784 4.091193 23 O 4.776376 4.689309 4.671920 5.706678 3.747220 11 12 13 14 15 11 H 0.000000 12 H 1.809717 0.000000 13 H 2.465970 2.612488 0.000000 14 H 4.173873 4.144680 4.867829 0.000000 15 C 3.051964 3.937201 2.518977 3.667684 0.000000 16 H 3.880157 4.467490 2.604745 4.203134 1.092167 17 C 3.311854 4.187101 3.604008 2.606476 1.413898 18 H 4.337940 5.009168 4.464394 2.424587 2.218635 19 C 2.691358 4.108651 2.677266 4.677981 1.489388 20 C 3.089607 4.426663 4.205532 3.288703 2.339401 21 O 2.726704 4.394043 3.780887 4.461594 2.384498 22 O 3.790689 5.097335 5.307537 3.540276 3.548205 23 O 3.169159 4.573833 2.802045 5.838242 2.503367 16 17 18 19 20 16 H 0.000000 17 C 2.233134 0.000000 18 H 2.666627 1.093567 0.000000 19 C 2.272752 2.338157 3.318902 0.000000 20 C 3.374847 1.490052 2.244477 2.300286 0.000000 21 O 3.400608 2.360252 3.313111 1.458504 1.393125 22 O 4.564683 2.506120 2.943274 3.428939 1.220654 23 O 2.954089 3.546080 4.497087 1.220524 3.429837 21 22 23 21 O 0.000000 22 O 2.208694 0.000000 23 O 2.291199 4.465118 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 2.389010 -0.220300 -0.811699 2 6 0 1.627316 -1.227491 -0.215869 3 6 0 1.121599 1.331122 0.469227 4 6 0 2.140372 1.106389 -0.455323 5 1 0 3.050365 -0.446155 -1.661062 6 1 0 2.598340 1.935674 -1.013167 7 6 0 1.182834 -1.091389 1.181871 8 1 0 0.266433 -1.719901 1.352256 9 1 0 1.986447 -1.521399 1.842585 10 6 0 0.928235 0.350796 1.576711 11 1 0 -0.099954 0.466456 2.013546 12 1 0 1.663955 0.629865 2.383678 13 1 0 0.729581 2.345932 0.649564 14 1 0 1.695236 -2.262804 -0.584463 15 6 0 -0.318194 0.772402 -1.015192 16 1 0 0.131109 1.467019 -1.728258 17 6 0 -0.275634 -0.638078 -1.103747 18 1 0 0.044115 -1.184783 -1.995241 19 6 0 -1.503223 1.127542 -0.185819 20 6 0 -1.389933 -1.168457 -0.268708 21 8 0 -2.118432 -0.112309 0.274095 22 8 0 -1.791902 -2.282633 0.026300 23 8 0 -2.024656 2.174301 0.163585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201427 0.8697722 0.6634730 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.4746874149 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=899243. SCF Done: E(RAM1) = -0.435259006368E-01 A.U. after 16 cycles Convg = 0.3503D-08 -V/T = 0.9991 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 -0.001380524 -0.002328031 0.002775833 2 6 -0.004130697 -0.004891976 0.007743842 3 6 -0.000039574 0.003829177 -0.003131647 4 6 -0.002453770 -0.004950658 0.000411804 5 1 0.000013705 -0.000469337 -0.000680613 6 1 -0.000188143 -0.000219542 -0.000557701 7 6 0.004972652 0.002730526 -0.007636777 8 1 0.000578826 0.000463489 -0.002078798 9 1 -0.000028065 -0.000059236 -0.001137765 10 6 0.000367221 0.006031371 -0.001818487 11 1 0.000623995 -0.000832681 0.000743958 12 1 0.000886753 0.001782592 -0.000453540 13 1 -0.001344124 0.000225371 -0.000955341 14 1 0.000567452 -0.000817093 0.003004795 15 6 0.012012609 0.000197340 -0.007818539 16 1 0.004245739 0.002617784 0.004066834 17 6 -0.006083982 0.000306430 0.006840767 18 1 0.000222283 -0.001898017 -0.001276062 19 6 0.015618824 -0.013775686 -0.006384963 20 6 -0.004558173 -0.000782045 0.001243283 21 8 -0.025966037 0.030434668 0.008699066 22 8 0.002020930 -0.006541354 -0.000181900 23 8 0.004042101 -0.011053091 -0.001418051 ------------------------------------------------------------------- Cartesian Forces: Max 0.030434668 RMS 0.006620595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032200407 RMS 0.003521243 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.07854 -0.00039 0.00341 0.00645 0.00784 Eigenvalues --- 0.01012 0.01102 0.01491 0.01777 0.02047 Eigenvalues --- 0.02132 0.02618 0.02739 0.02881 0.03145 Eigenvalues --- 0.03273 0.03527 0.03580 0.03755 0.03801 Eigenvalues --- 0.03927 0.04184 0.04312 0.04561 0.05862 Eigenvalues --- 0.06043 0.06559 0.06660 0.07311 0.07948 Eigenvalues --- 0.08668 0.09537 0.09929 0.10279 0.11591 Eigenvalues --- 0.12645 0.13395 0.15163 0.16056 0.21530 Eigenvalues --- 0.23343 0.27702 0.30058 0.30691 0.32763 Eigenvalues --- 0.33935 0.35692 0.39021 0.39359 0.39894 Eigenvalues --- 0.40096 0.40167 0.40534 0.40644 0.40838 Eigenvalues --- 0.42422 0.44267 0.45510 0.47835 0.51298 Eigenvalues --- 0.65859 0.95189 0.96483 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.64740 0.50031 -0.15276 -0.15112 0.13983 D30 R1 D4 D82 D29 1 -0.11904 -0.11774 0.11330 -0.11102 -0.11020 RFO step: Lambda0=8.849582149D-06 Lambda=-7.89751993D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13080683 RMS(Int)= 0.00832189 Iteration 2 RMS(Cart)= 0.01114378 RMS(Int)= 0.00252329 Iteration 3 RMS(Cart)= 0.00008056 RMS(Int)= 0.00252255 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00252255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63860 0.00052 0.00000 -0.00570 -0.00600 2.63260 R2 2.63813 0.00232 0.00000 0.00106 0.00149 2.63962 R3 2.07854 -0.00011 0.00000 -0.00026 -0.00026 2.07828 R4 2.78359 0.01389 0.00000 0.03326 0.03377 2.81737 R5 2.08071 0.00150 0.00000 0.00119 0.00119 2.08190 R6 4.12158 -0.00076 0.00000 0.01664 0.01670 4.13828 R7 2.63425 0.00729 0.00000 0.00590 0.00661 2.64086 R8 2.81877 0.00027 0.00000 -0.00149 -0.00178 2.81699 R9 2.08388 0.00022 0.00000 -0.00057 -0.00057 2.08332 R10 4.04802 0.00477 0.00000 0.00712 0.00658 4.05460 R11 2.07753 -0.00020 0.00000 -0.00015 -0.00015 2.07738 R12 2.12445 0.00048 0.00000 -0.00076 -0.00076 2.12369 R13 2.12730 0.00095 0.00000 0.00012 0.00012 2.12742 R14 2.86630 0.00281 0.00000 0.00489 0.00515 2.87144 R15 2.12237 0.00001 0.00000 0.00062 0.00062 2.12299 R16 2.12991 0.00014 0.00000 -0.00073 -0.00073 2.12919 R17 2.06390 -0.00009 0.00000 0.00111 0.00111 2.06501 R18 2.67188 -0.00474 0.00000 -0.00248 -0.00379 2.66809 R19 2.81453 -0.00588 0.00000 0.00054 0.00074 2.81527 R20 2.06654 0.00053 0.00000 -0.00196 -0.00196 2.06458 R21 2.81579 -0.00471 0.00000 -0.00581 -0.00642 2.80938 R22 2.75617 -0.03220 0.00000 -0.07088 -0.07008 2.68610 R23 2.30646 -0.01059 0.00000 -0.00104 -0.00104 2.30541 R24 2.63262 0.00911 0.00000 0.02512 0.02541 2.65803 R25 2.30670 0.00574 0.00000 -0.00048 -0.00048 2.30622 A1 2.07078 -0.00124 0.00000 -0.00102 -0.00275 2.06803 A2 2.10529 0.00013 0.00000 -0.00072 0.00017 2.10546 A3 2.09365 0.00108 0.00000 0.00200 0.00249 2.09614 A4 2.09772 -0.00029 0.00000 0.00103 0.00233 2.10005 A5 2.09642 -0.00065 0.00000 0.01115 0.01012 2.10654 A6 1.67831 0.00060 0.00000 -0.04415 -0.04652 1.63179 A7 2.00771 0.00123 0.00000 0.00194 0.00158 2.00930 A8 1.66899 -0.00118 0.00000 0.03943 0.03619 1.70519 A9 1.74330 -0.00016 0.00000 -0.02675 -0.02231 1.72098 A10 2.07285 0.00064 0.00000 0.00056 0.00236 2.07521 A11 2.11371 0.00128 0.00000 -0.00343 -0.00407 2.10964 A12 1.56036 -0.00028 0.00000 0.04393 0.04121 1.60157 A13 2.02340 -0.00204 0.00000 0.00079 0.00018 2.02358 A14 1.82963 -0.00039 0.00000 -0.03990 -0.04324 1.78639 A15 1.68546 0.00118 0.00000 -0.00016 0.00440 1.68986 A16 2.04057 0.00134 0.00000 0.01324 0.01254 2.05311 A17 2.10962 -0.00098 0.00000 -0.00471 -0.00487 2.10475 A18 2.11692 -0.00043 0.00000 -0.00545 -0.00511 2.11181 A19 1.91573 0.00151 0.00000 0.00306 0.00319 1.91892 A20 1.88202 0.00041 0.00000 -0.00099 -0.00082 1.88121 A21 1.96656 -0.00056 0.00000 0.00618 0.00577 1.97233 A22 1.85396 -0.00053 0.00000 -0.00160 -0.00169 1.85228 A23 1.93403 -0.00123 0.00000 -0.00446 -0.00608 1.92795 A24 1.90736 0.00044 0.00000 -0.00260 -0.00072 1.90664 A25 1.99310 -0.00026 0.00000 -0.00233 -0.00443 1.98867 A26 1.91748 0.00032 0.00000 0.00254 0.00338 1.92086 A27 1.85901 -0.00017 0.00000 0.00484 0.00532 1.86433 A28 1.93140 -0.00052 0.00000 -0.00432 -0.00534 1.92605 A29 1.88834 0.00091 0.00000 0.00442 0.00673 1.89507 A30 1.86880 -0.00027 0.00000 -0.00499 -0.00531 1.86349 A31 1.58084 0.00178 0.00000 -0.01988 -0.01610 1.56474 A32 1.85810 0.00012 0.00000 0.04063 0.02905 1.88714 A33 1.65761 -0.00104 0.00000 0.04967 0.05552 1.71313 A34 2.19098 -0.00157 0.00000 -0.00039 0.00025 2.19123 A35 2.14032 -0.00064 0.00000 -0.02352 -0.02454 2.11578 A36 1.87203 0.00173 0.00000 -0.00420 -0.00540 1.86663 A37 1.84456 0.00265 0.00000 0.02715 0.01504 1.85961 A38 1.51242 -0.00098 0.00000 0.02075 0.02546 1.53788 A39 1.90514 -0.00032 0.00000 -0.11272 -0.10874 1.79640 A40 2.16347 0.00256 0.00000 0.02538 0.02455 2.18802 A41 1.87284 -0.00440 0.00000 -0.00384 -0.00247 1.87038 A42 2.09159 0.00149 0.00000 0.01450 0.01247 2.10405 A43 1.88442 0.00406 0.00000 0.01490 0.01472 1.89914 A44 2.35157 0.00411 0.00000 0.00160 0.00169 2.35326 A45 2.04719 -0.00817 0.00000 -0.01650 -0.01642 2.03078 A46 1.91725 -0.00386 0.00000 -0.00877 -0.01014 1.90710 A47 2.35548 -0.00237 0.00000 0.00020 0.00088 2.35636 A48 2.01044 0.00623 0.00000 0.00855 0.00926 2.01970 A49 1.87656 0.00248 0.00000 0.00486 0.00485 1.88142 D1 -0.60278 0.00037 0.00000 0.01340 0.01282 -0.58996 D2 2.98192 -0.00069 0.00000 -0.02351 -0.02570 2.95622 D3 1.14583 -0.00071 0.00000 0.03306 0.02742 1.17325 D4 2.71449 0.00045 0.00000 0.01158 0.01318 2.72767 D5 0.01600 -0.00061 0.00000 -0.02533 -0.02533 -0.00933 D6 -1.82009 -0.00063 0.00000 0.03125 0.02779 -1.79230 D7 -0.01547 0.00011 0.00000 0.02431 0.02431 0.00885 D8 -2.96771 0.00056 0.00000 0.00691 0.00916 -2.95854 D9 2.95165 -0.00007 0.00000 0.02583 0.02372 2.97537 D10 -0.00059 0.00039 0.00000 0.00843 0.00857 0.00798 D11 2.72110 -0.00012 0.00000 -0.04405 -0.04531 2.67579 D12 -1.54962 0.00028 0.00000 -0.04488 -0.04608 -1.59570 D13 0.55679 0.00075 0.00000 -0.04495 -0.04394 0.51285 D14 -0.84220 0.00046 0.00000 -0.00666 -0.00677 -0.84897 D15 1.17026 0.00085 0.00000 -0.00749 -0.00754 1.16272 D16 -3.00651 0.00133 0.00000 -0.00757 -0.00540 -3.01191 D17 0.96723 -0.00005 0.00000 -0.01642 -0.01315 0.95408 D18 2.97969 0.00035 0.00000 -0.01725 -0.01392 2.96577 D19 -1.19708 0.00082 0.00000 -0.01732 -0.01178 -1.20886 D20 -0.74218 -0.00211 0.00000 -0.21777 -0.21686 -0.95904 D21 1.42876 0.00059 0.00000 -0.18171 -0.18058 1.24819 D22 -2.75155 0.00178 0.00000 -0.17398 -0.17248 -2.92403 D23 1.37415 -0.00252 0.00000 -0.21736 -0.21708 1.15708 D24 -2.73809 0.00018 0.00000 -0.18129 -0.18080 -2.91889 D25 -0.63521 0.00137 0.00000 -0.17357 -0.17271 -0.80792 D26 -2.87285 -0.00156 0.00000 -0.21100 -0.21146 -3.08431 D27 -0.70191 0.00114 0.00000 -0.17493 -0.17518 -0.87708 D28 1.40097 0.00233 0.00000 -0.16721 -0.16709 1.23388 D29 0.63389 0.00132 0.00000 -0.02053 -0.01956 0.61434 D30 -2.69790 0.00080 0.00000 -0.00296 -0.00430 -2.70220 D31 -2.92572 0.00053 0.00000 -0.02598 -0.02360 -2.94932 D32 0.02568 0.00001 0.00000 -0.00841 -0.00834 0.01733 D33 -1.22724 0.00183 0.00000 0.00028 0.00623 -1.22100 D34 1.72416 0.00131 0.00000 0.01785 0.02149 1.74565 D35 -0.63051 0.00015 0.00000 -0.00988 -0.01063 -0.64114 D36 -2.81223 0.00078 0.00000 -0.00441 -0.00288 -2.81511 D37 1.45266 0.00102 0.00000 -0.00245 -0.00124 1.45142 D38 2.90791 0.00016 0.00000 -0.00371 -0.00574 2.90217 D39 0.72619 0.00079 0.00000 0.00176 0.00200 0.72820 D40 -1.29211 0.00103 0.00000 0.00372 0.00365 -1.28846 D41 1.07372 -0.00019 0.00000 0.01910 0.01346 1.08719 D42 -1.10800 0.00043 0.00000 0.02457 0.02121 -1.08679 D43 -3.12630 0.00068 0.00000 0.02653 0.02285 -3.10345 D44 -0.88781 -0.00235 0.00000 -0.22120 -0.22115 -1.10896 D45 1.33781 -0.00332 0.00000 -0.21945 -0.22021 1.11760 D46 -3.03163 -0.00183 0.00000 -0.19874 -0.19831 3.05324 D47 -2.97652 -0.00288 0.00000 -0.22937 -0.22882 3.07784 D48 -0.75090 -0.00386 0.00000 -0.22762 -0.22788 -0.97878 D49 1.16284 -0.00236 0.00000 -0.20691 -0.20599 0.95685 D50 1.22851 -0.00103 0.00000 -0.21903 -0.21897 1.00954 D51 -2.82905 -0.00200 0.00000 -0.21728 -0.21803 -3.04708 D52 -0.91530 -0.00050 0.00000 -0.19657 -0.19614 -1.11144 D53 0.04113 0.00004 0.00000 0.04302 0.04281 0.08395 D54 2.21546 -0.00015 0.00000 0.04116 0.03968 2.25513 D55 -2.02541 -0.00022 0.00000 0.03533 0.03422 -1.99119 D56 -2.11304 -0.00060 0.00000 0.03786 0.03901 -2.07403 D57 0.06129 -0.00079 0.00000 0.03600 0.03587 0.09716 D58 2.10360 -0.00086 0.00000 0.03016 0.03042 2.13402 D59 2.13298 0.00050 0.00000 0.04398 0.04501 2.17798 D60 -1.97588 0.00031 0.00000 0.04211 0.04187 -1.93401 D61 0.06643 0.00024 0.00000 0.03628 0.03641 0.10285 D62 -0.32604 0.00090 0.00000 0.23738 0.24014 -0.08591 D63 -2.01315 -0.00068 0.00000 0.18280 0.18686 -1.82629 D64 1.70537 -0.00023 0.00000 0.11949 0.12220 1.82757 D65 1.47056 0.00260 0.00000 0.24360 0.24238 1.71293 D66 -0.21655 0.00102 0.00000 0.18901 0.18910 -0.02745 D67 -2.78122 0.00146 0.00000 0.12570 0.12444 -2.65678 D68 -2.08441 0.00139 0.00000 0.16877 0.16903 -1.91538 D69 2.51167 -0.00019 0.00000 0.11418 0.11575 2.62742 D70 -0.05301 0.00025 0.00000 0.05088 0.05110 -0.00191 D71 -1.84869 0.00007 0.00000 -0.10140 -0.09356 -1.94225 D72 1.29025 0.00025 0.00000 -0.10122 -0.09479 1.19546 D73 2.79595 -0.00129 0.00000 -0.10675 -0.10561 2.69033 D74 -0.34830 -0.00112 0.00000 -0.10656 -0.10685 -0.45514 D75 0.05300 0.00017 0.00000 -0.04113 -0.04305 0.00995 D76 -3.09125 0.00034 0.00000 -0.04094 -0.04428 -3.13553 D77 2.02658 0.00032 0.00000 -0.06970 -0.07636 1.95022 D78 -1.12269 0.00040 0.00000 -0.07214 -0.07771 -1.20039 D79 0.03550 -0.00033 0.00000 -0.04348 -0.04234 -0.00684 D80 -3.11376 -0.00025 0.00000 -0.04592 -0.04369 3.12573 D81 -2.55740 -0.00045 0.00000 -0.10831 -0.10834 -2.66575 D82 0.57652 -0.00037 0.00000 -0.11075 -0.10969 0.46682 D83 -0.03087 -0.00017 0.00000 0.01425 0.01667 -0.01420 D84 3.11284 -0.00033 0.00000 0.01408 0.01763 3.13047 D85 -0.00186 0.00024 0.00000 0.01695 0.01490 0.01305 D86 -3.13745 0.00021 0.00000 0.01888 0.01598 -3.12147 Item Value Threshold Converged? Maximum Force 0.032200 0.000450 NO RMS Force 0.003521 0.000300 NO Maximum Displacement 0.620527 0.001800 NO RMS Displacement 0.137004 0.001200 NO Predicted change in Energy=-6.484601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507993 1.436344 0.736786 2 6 0 -0.273906 1.029691 0.234366 3 6 0 -0.912739 3.658799 0.087730 4 6 0 -1.841149 2.791182 0.669324 5 1 0 -2.130882 0.743640 1.321322 6 1 0 -2.720648 3.178318 1.203240 7 6 0 0.320387 1.715768 -0.948365 8 1 0 1.440285 1.626213 -0.920847 9 1 0 -0.014903 1.163804 -1.870485 10 6 0 -0.093392 3.173640 -1.059194 11 1 0 0.810632 3.827511 -1.190732 12 1 0 -0.722670 3.298796 -1.985389 13 1 0 -1.033744 4.751799 0.165776 14 1 0 0.101620 0.011076 0.421812 15 6 0 0.434407 3.432724 1.742327 16 1 0 -0.309630 3.886555 2.401538 17 6 0 0.855974 2.085904 1.784649 18 1 0 0.507158 1.336285 2.498803 19 6 0 1.571682 4.226935 1.198936 20 6 0 2.248881 2.045677 1.266634 21 8 0 2.649945 3.346359 0.911925 22 8 0 3.082248 1.170115 1.098494 23 8 0 1.758762 5.408389 0.959144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393113 0.000000 3 C 2.390587 2.709580 0.000000 4 C 1.396828 2.397559 1.397482 0.000000 5 H 1.099778 2.170636 3.391722 2.168288 0.000000 6 H 2.173151 3.397332 2.178017 1.099300 2.507872 7 C 2.502156 1.490885 2.523780 2.906143 3.479258 8 H 3.387646 2.151467 3.268847 3.828003 4.308073 9 H 3.016862 2.124962 3.296319 3.526210 3.852472 10 C 2.871383 2.510459 1.490686 2.487711 3.965240 11 H 3.848249 3.321886 2.152426 3.400842 4.947037 12 H 3.390530 3.205860 2.112712 2.925093 4.409787 13 H 3.397529 3.799493 1.102443 2.179331 4.313274 14 H 2.172891 1.101695 3.800845 3.400677 2.515916 15 C 2.961345 2.924077 2.145601 2.596356 3.740204 16 H 3.195467 3.586027 2.401941 2.558508 3.789689 17 C 2.666137 2.189884 2.912366 3.002638 3.307212 18 H 2.678722 2.414899 3.636407 3.313346 2.949058 19 C 4.181552 3.815621 2.780271 3.740226 5.085008 20 C 3.842673 2.908997 3.740030 4.200108 4.569532 21 O 4.579004 3.791430 3.670100 4.531776 5.458759 22 O 4.612161 3.468459 4.814054 5.201142 5.235290 23 O 5.147647 4.881602 3.310188 4.460171 6.084438 6 7 8 9 10 6 H 0.000000 7 C 4.002043 0.000000 8 H 4.922819 1.123811 0.000000 9 H 4.563672 1.125783 1.798112 0.000000 10 C 3.467147 1.519502 2.183080 2.168823 0.000000 11 H 4.315378 2.181408 2.305432 2.870349 1.123436 12 H 3.764810 2.160871 2.934137 2.252182 1.126717 13 H 2.529391 3.506061 4.131690 4.249482 2.208031 14 H 4.313612 2.198003 2.490668 2.568459 3.497602 15 C 3.210874 3.193864 3.371613 4.289788 2.862555 16 H 2.783977 4.041175 4.382876 5.074487 3.540011 17 C 3.784657 2.809488 2.805788 3.868940 3.189343 18 H 3.935772 3.473019 3.556514 4.403745 4.049182 19 C 4.418565 3.533073 3.357752 4.617506 2.996841 20 C 5.097364 2.955360 2.369568 3.967862 3.488269 21 O 5.381112 3.397992 2.789486 4.427952 3.382461 22 O 6.141454 3.480697 2.642311 4.290363 4.330638 23 O 5.009782 4.398064 4.235641 5.400850 3.535289 11 12 13 14 15 11 H 0.000000 12 H 1.806110 0.000000 13 H 2.469037 2.614479 0.000000 14 H 4.203352 4.157303 4.881502 0.000000 15 C 2.983326 3.905462 2.526051 3.682687 0.000000 16 H 3.763360 4.445357 2.504320 4.371245 1.092754 17 C 3.447918 4.263380 3.646748 2.594472 1.411890 18 H 4.462171 5.046970 4.413969 2.496905 2.229934 19 C 2.539537 4.033041 2.851516 4.531939 1.489778 20 C 3.358890 4.579965 4.394384 3.076371 2.332917 21 O 2.834739 4.446484 4.012675 4.225906 2.367622 22 O 4.178821 5.340320 5.535324 3.268855 3.541890 23 O 2.831977 4.390690 2.976345 5.671493 2.504105 16 17 18 19 20 16 H 0.000000 17 C 2.231934 0.000000 18 H 2.679642 1.092528 0.000000 19 C 2.258638 2.332233 3.343459 0.000000 20 C 3.350048 1.486657 2.248350 2.284965 0.000000 21 O 3.357058 2.359814 3.339178 1.421422 1.406571 22 O 4.536718 2.503153 2.935910 3.411165 1.220402 23 O 2.945288 3.540535 4.529800 1.219973 3.412125 21 22 23 21 O 0.000000 22 O 2.226596 0.000000 23 O 2.246866 4.442297 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 2.331950 -0.622863 -0.706594 2 6 0 1.434758 -1.357897 0.065116 3 6 0 1.319431 1.346111 0.194991 4 6 0 2.274097 0.771557 -0.648487 5 1 0 2.953982 -1.117887 -1.466555 6 1 0 2.840964 1.385294 -1.362944 7 6 0 0.994167 -0.849789 1.395696 8 1 0 -0.022790 -1.258260 1.644493 9 1 0 1.696234 -1.264580 2.171864 10 6 0 0.992809 0.667298 1.481334 11 1 0 0.005914 1.035770 1.871684 12 1 0 1.776222 0.985530 2.225970 13 1 0 1.102253 2.426049 0.150838 14 1 0 1.327659 -2.444808 -0.079403 15 6 0 -0.285508 0.711068 -1.079566 16 1 0 0.105204 1.347348 -1.877441 17 6 0 -0.305214 -0.700640 -1.090784 18 1 0 0.046377 -1.331443 -1.910595 19 6 0 -1.422273 1.154524 -0.224844 20 6 0 -1.448838 -1.130210 -0.243586 21 8 0 -2.096558 0.006491 0.272952 22 8 0 -1.928588 -2.205210 0.078278 23 8 0 -1.867892 2.236474 0.120326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194629 0.8733565 0.6704455 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.9225238382 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=899243. SCF Done: E(RAM1) = -0.495106245574E-01 A.U. after 16 cycles Convg = 0.4429D-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 -0.000576978 -0.000168455 0.001221387 2 6 0.002552377 0.000514435 -0.001896522 3 6 -0.001897336 -0.001308998 0.000271524 4 6 0.001344861 -0.000306796 -0.001150775 5 1 -0.000036050 -0.000245683 -0.000254789 6 1 0.000002093 -0.000050945 -0.000311179 7 6 -0.001085987 -0.000919281 0.002039571 8 1 0.000117242 0.000209403 -0.000802811 9 1 -0.000316240 -0.000062140 0.000105524 10 6 0.000168950 0.002358188 -0.000753453 11 1 0.000473589 -0.000437404 0.000605084 12 1 0.000443445 0.001065817 -0.000302411 13 1 -0.000677998 -0.000135580 -0.000418660 14 1 -0.000128402 -0.000128752 0.001426145 15 6 0.003904117 -0.000670765 -0.002262770 16 1 0.001581240 0.001058486 0.001142976 17 6 -0.003479746 0.000278260 0.001361256 18 1 0.000422719 -0.000564291 -0.000227572 19 6 0.004407157 -0.005712868 -0.001508426 20 6 -0.000743268 0.000551559 0.000189288 21 8 -0.007753416 0.008648578 0.001490939 22 8 0.000458036 -0.002060126 0.000015106 23 8 0.000819596 -0.001912640 0.000020569 ------------------------------------------------------------------- Cartesian Forces: Max 0.008648578 RMS 0.002016705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009386289 RMS 0.000966085 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 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 --- -0.07849 0.00051 0.00323 0.00549 0.00822 Eigenvalues --- 0.01015 0.01103 0.01426 0.01786 0.02048 Eigenvalues --- 0.02110 0.02609 0.02669 0.02894 0.03115 Eigenvalues --- 0.03315 0.03521 0.03574 0.03750 0.03820 Eigenvalues --- 0.03928 0.04207 0.04298 0.04555 0.05946 Eigenvalues --- 0.06129 0.06581 0.06665 0.07289 0.08086 Eigenvalues --- 0.08721 0.09538 0.09983 0.10348 0.11677 Eigenvalues --- 0.12623 0.13428 0.15161 0.16227 0.21780 Eigenvalues --- 0.24095 0.27737 0.30158 0.30827 0.32926 Eigenvalues --- 0.34371 0.35902 0.39075 0.39390 0.39895 Eigenvalues --- 0.40127 0.40212 0.40550 0.40652 0.40899 Eigenvalues --- 0.42457 0.44307 0.45629 0.48041 0.51817 Eigenvalues --- 0.66456 0.95233 0.96606 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 0.64645 0.50435 -0.15114 -0.15086 0.13738 D30 D4 R1 D82 D29 1 -0.11831 0.11381 -0.11329 -0.11266 -0.11056 RFO step: Lambda0=3.881122767D-07 Lambda=-1.62228711D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04233340 RMS(Int)= 0.00085247 Iteration 2 RMS(Cart)= 0.00102043 RMS(Int)= 0.00032216 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00032216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63260 0.00029 0.00000 0.00111 0.00101 2.63361 R2 2.63962 0.00031 0.00000 0.00199 0.00163 2.64126 R3 2.07828 0.00004 0.00000 -0.00055 -0.00055 2.07773 R4 2.81737 -0.00071 0.00000 -0.00818 -0.00801 2.80935 R5 2.08190 0.00032 0.00000 0.00085 0.00085 2.08275 R6 4.13828 -0.00134 0.00000 -0.00537 -0.00518 4.13310 R7 2.64086 -0.00051 0.00000 -0.00885 -0.00908 2.63178 R8 2.81699 -0.00050 0.00000 -0.00064 -0.00058 2.81641 R9 2.08332 -0.00009 0.00000 0.00030 0.00030 2.08362 R10 4.05460 0.00114 0.00000 0.02664 0.02649 4.08109 R11 2.07738 -0.00017 0.00000 0.00035 0.00035 2.07772 R12 2.12369 0.00008 0.00000 0.00024 0.00024 2.12394 R13 2.12742 0.00004 0.00000 0.00129 0.00129 2.12871 R14 2.87144 0.00089 0.00000 0.00294 0.00322 2.87466 R15 2.12299 0.00006 0.00000 0.00145 0.00145 2.12443 R16 2.12919 0.00012 0.00000 -0.00099 -0.00099 2.12820 R17 2.06501 0.00005 0.00000 -0.00044 -0.00044 2.06457 R18 2.66809 -0.00190 0.00000 -0.00404 -0.00386 2.66423 R19 2.81527 -0.00195 0.00000 0.00063 0.00065 2.81592 R20 2.06458 0.00010 0.00000 -0.00081 -0.00081 2.06376 R21 2.80938 -0.00122 0.00000 0.00084 0.00089 2.81027 R22 2.68610 -0.00939 0.00000 -0.02604 -0.02614 2.65996 R23 2.30541 -0.00173 0.00000 0.00115 0.00115 2.30657 R24 2.65803 0.00193 0.00000 0.00534 0.00526 2.66329 R25 2.30622 0.00179 0.00000 -0.00039 -0.00039 2.30584 A1 2.06803 -0.00058 0.00000 -0.00644 -0.00660 2.06142 A2 2.10546 0.00010 0.00000 0.00340 0.00348 2.10894 A3 2.09614 0.00048 0.00000 0.00440 0.00445 2.10058 A4 2.10005 -0.00021 0.00000 -0.00514 -0.00514 2.09491 A5 2.10654 -0.00030 0.00000 -0.00440 -0.00491 2.10163 A6 1.63179 0.00020 0.00000 -0.01788 -0.01766 1.61413 A7 2.00930 0.00061 0.00000 0.01277 0.01328 2.02257 A8 1.70519 -0.00027 0.00000 0.03033 0.02965 1.73484 A9 1.72098 -0.00022 0.00000 -0.02037 -0.02027 1.70071 A10 2.07521 0.00026 0.00000 0.01511 0.01510 2.09031 A11 2.10964 0.00027 0.00000 -0.00821 -0.00851 2.10113 A12 1.60157 0.00027 0.00000 0.01310 0.01340 1.61497 A13 2.02358 -0.00057 0.00000 -0.00278 -0.00245 2.02113 A14 1.78639 -0.00053 0.00000 -0.03563 -0.03642 1.74997 A15 1.68986 0.00038 0.00000 0.01145 0.01188 1.70174 A16 2.05311 0.00056 0.00000 0.00721 0.00690 2.06001 A17 2.10475 -0.00029 0.00000 -0.00259 -0.00247 2.10228 A18 2.11181 -0.00028 0.00000 -0.00304 -0.00292 2.10889 A19 1.91892 0.00014 0.00000 0.00458 0.00491 1.92383 A20 1.88121 -0.00027 0.00000 -0.00690 -0.00653 1.87467 A21 1.97233 0.00076 0.00000 0.00809 0.00698 1.97931 A22 1.85228 0.00005 0.00000 0.00150 0.00133 1.85360 A23 1.92795 -0.00065 0.00000 -0.00482 -0.00466 1.92329 A24 1.90664 -0.00006 0.00000 -0.00298 -0.00250 1.90414 A25 1.98867 -0.00085 0.00000 -0.00445 -0.00570 1.98297 A26 1.92086 0.00050 0.00000 0.00221 0.00261 1.92347 A27 1.86433 -0.00003 0.00000 0.00743 0.00775 1.87208 A28 1.92605 -0.00005 0.00000 -0.00586 -0.00570 1.92035 A29 1.89507 0.00068 0.00000 0.00853 0.00911 1.90418 A30 1.86349 -0.00021 0.00000 -0.00756 -0.00774 1.85575 A31 1.56474 0.00071 0.00000 0.00824 0.00875 1.57350 A32 1.88714 -0.00025 0.00000 -0.00703 -0.00801 1.87914 A33 1.71313 -0.00038 0.00000 0.01551 0.01583 1.72896 A34 2.19123 -0.00037 0.00000 0.00742 0.00765 2.19888 A35 2.11578 -0.00030 0.00000 -0.01324 -0.01350 2.10228 A36 1.86663 0.00057 0.00000 -0.00293 -0.00293 1.86369 A37 1.85961 0.00083 0.00000 0.01077 0.00963 1.86923 A38 1.53788 0.00001 0.00000 0.01533 0.01551 1.55339 A39 1.79640 -0.00062 0.00000 -0.05114 -0.05071 1.74569 A40 2.18802 0.00071 0.00000 0.01044 0.01056 2.19858 A41 1.87038 -0.00117 0.00000 -0.00054 -0.00066 1.86972 A42 2.10405 0.00039 0.00000 0.00091 0.00070 2.10475 A43 1.89914 0.00095 0.00000 0.00557 0.00563 1.90477 A44 2.35326 0.00085 0.00000 -0.00219 -0.00222 2.35104 A45 2.03078 -0.00181 0.00000 -0.00337 -0.00341 2.02737 A46 1.90710 -0.00138 0.00000 -0.00455 -0.00444 1.90266 A47 2.35636 -0.00059 0.00000 0.00023 0.00017 2.35652 A48 2.01970 0.00197 0.00000 0.00437 0.00430 2.02400 A49 1.88142 0.00102 0.00000 0.00246 0.00243 1.88385 D1 -0.58996 0.00013 0.00000 -0.00309 -0.00295 -0.59291 D2 2.95622 -0.00029 0.00000 -0.01525 -0.01527 2.94095 D3 1.17325 -0.00010 0.00000 0.02068 0.02017 1.19342 D4 2.72767 0.00007 0.00000 -0.01230 -0.01208 2.71559 D5 -0.00933 -0.00036 0.00000 -0.02446 -0.02440 -0.03374 D6 -1.79230 -0.00017 0.00000 0.01147 0.01103 -1.78127 D7 0.00885 -0.00011 0.00000 -0.01194 -0.01202 -0.00318 D8 -2.95854 0.00006 0.00000 -0.02175 -0.02171 -2.98026 D9 2.97537 -0.00008 0.00000 -0.00288 -0.00302 2.97234 D10 0.00798 0.00009 0.00000 -0.01268 -0.01272 -0.00474 D11 2.67579 0.00000 0.00000 0.05627 0.05615 2.73195 D12 -1.59570 -0.00001 0.00000 0.05664 0.05668 -1.53902 D13 0.51285 0.00021 0.00000 0.05325 0.05341 0.56626 D14 -0.84897 0.00022 0.00000 0.06425 0.06414 -0.78483 D15 1.16272 0.00020 0.00000 0.06463 0.06466 1.22739 D16 -3.01191 0.00042 0.00000 0.06123 0.06139 -2.95051 D17 0.95408 -0.00002 0.00000 0.05996 0.06014 1.01422 D18 2.96577 -0.00003 0.00000 0.06033 0.06067 3.02644 D19 -1.20886 0.00019 0.00000 0.05694 0.05740 -1.15146 D20 -0.95904 -0.00057 0.00000 -0.06185 -0.06215 -1.02118 D21 1.24819 0.00033 0.00000 -0.04359 -0.04345 1.20473 D22 -2.92403 0.00067 0.00000 -0.04393 -0.04399 -2.96802 D23 1.15708 -0.00079 0.00000 -0.06593 -0.06656 1.09052 D24 -2.91889 0.00011 0.00000 -0.04767 -0.04787 -2.96675 D25 -0.80792 0.00045 0.00000 -0.04801 -0.04840 -0.85632 D26 -3.08431 -0.00027 0.00000 -0.05011 -0.05066 -3.13497 D27 -0.87708 0.00063 0.00000 -0.03185 -0.03197 -0.90905 D28 1.23388 0.00097 0.00000 -0.03219 -0.03250 1.20138 D29 0.61434 0.00033 0.00000 -0.01695 -0.01720 0.59714 D30 -2.70220 0.00016 0.00000 -0.00704 -0.00741 -2.70961 D31 -2.94932 0.00010 0.00000 -0.00645 -0.00640 -2.95571 D32 0.01733 -0.00007 0.00000 0.00345 0.00339 0.02072 D33 -1.22100 0.00074 0.00000 0.01392 0.01446 -1.20654 D34 1.74565 0.00057 0.00000 0.02383 0.02424 1.76989 D35 -0.64114 0.00011 0.00000 0.06811 0.06801 -0.57313 D36 -2.81511 0.00041 0.00000 0.07746 0.07774 -2.73737 D37 1.45142 0.00042 0.00000 0.08118 0.08127 1.53269 D38 2.90217 0.00014 0.00000 0.05969 0.05938 2.96155 D39 0.72820 0.00044 0.00000 0.06904 0.06911 0.79731 D40 -1.28846 0.00045 0.00000 0.07276 0.07264 -1.21582 D41 1.08719 0.00019 0.00000 0.06713 0.06639 1.15358 D42 -1.08679 0.00049 0.00000 0.07648 0.07613 -1.01066 D43 -3.10345 0.00050 0.00000 0.08020 0.07966 -3.02379 D44 -1.10896 -0.00073 0.00000 -0.07101 -0.07094 -1.17990 D45 1.11760 -0.00090 0.00000 -0.06135 -0.06109 1.05651 D46 3.05324 -0.00051 0.00000 -0.06020 -0.06019 2.99306 D47 3.07784 -0.00098 0.00000 -0.08443 -0.08406 2.99378 D48 -0.97878 -0.00116 0.00000 -0.07476 -0.07421 -1.05300 D49 0.95685 -0.00076 0.00000 -0.07362 -0.07331 0.88355 D50 1.00954 -0.00037 0.00000 -0.07600 -0.07587 0.93367 D51 -3.04708 -0.00054 0.00000 -0.06633 -0.06603 -3.11311 D52 -1.11144 -0.00015 0.00000 -0.06519 -0.06512 -1.17656 D53 0.08395 -0.00026 0.00000 -0.08006 -0.08011 0.00383 D54 2.25513 -0.00027 0.00000 -0.08512 -0.08537 2.16976 D55 -1.99119 -0.00015 0.00000 -0.09255 -0.09262 -2.08382 D56 -2.07403 -0.00049 0.00000 -0.08831 -0.08812 -2.16215 D57 0.09716 -0.00051 0.00000 -0.09337 -0.09337 0.00378 D58 2.13402 -0.00039 0.00000 -0.10080 -0.10063 2.03339 D59 2.17798 -0.00014 0.00000 -0.08561 -0.08560 2.09238 D60 -1.93401 -0.00016 0.00000 -0.09066 -0.09086 -2.02487 D61 0.10285 -0.00004 0.00000 -0.09810 -0.09811 0.00473 D62 -0.08591 0.00066 0.00000 0.06666 0.06669 -0.01922 D63 -1.82629 -0.00030 0.00000 0.03406 0.03414 -1.79214 D64 1.82757 -0.00018 0.00000 0.01333 0.01332 1.84089 D65 1.71293 0.00121 0.00000 0.07564 0.07565 1.78858 D66 -0.02745 0.00025 0.00000 0.04304 0.04310 0.01565 D67 -2.65678 0.00037 0.00000 0.02231 0.02228 -2.63450 D68 -1.91538 0.00095 0.00000 0.05324 0.05332 -1.86206 D69 2.62742 -0.00001 0.00000 0.02064 0.02078 2.64820 D70 -0.00191 0.00011 0.00000 -0.00009 -0.00004 -0.00195 D71 -1.94225 0.00024 0.00000 0.00175 0.00253 -1.93972 D72 1.19546 0.00027 0.00000 0.00479 0.00536 1.20082 D73 2.69033 -0.00031 0.00000 -0.01509 -0.01476 2.67557 D74 -0.45514 -0.00027 0.00000 -0.01205 -0.01193 -0.46707 D75 0.00995 -0.00002 0.00000 -0.00068 -0.00086 0.00909 D76 -3.13553 0.00001 0.00000 0.00236 0.00198 -3.13355 D77 1.95022 0.00009 0.00000 -0.00908 -0.00954 1.94068 D78 -1.20039 0.00024 0.00000 -0.00129 -0.00170 -1.20209 D79 -0.00684 -0.00012 0.00000 0.00097 0.00106 -0.00578 D80 3.12573 0.00002 0.00000 0.00876 0.00890 3.13463 D81 -2.66575 -0.00016 0.00000 -0.02195 -0.02192 -2.68766 D82 0.46682 -0.00002 0.00000 -0.01416 -0.01408 0.45275 D83 -0.01420 -0.00006 0.00000 0.00125 0.00149 -0.01271 D84 3.13047 -0.00009 0.00000 -0.00115 -0.00075 3.12971 D85 0.01305 0.00012 0.00000 -0.00137 -0.00157 0.01147 D86 -3.12147 0.00002 0.00000 -0.00747 -0.00772 -3.12919 Item Value Threshold Converged? Maximum Force 0.009386 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.163339 0.001800 NO RMS Displacement 0.042431 0.001200 NO Predicted change in Energy=-1.013421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484750 1.409755 0.742209 2 6 0 -0.242493 1.035758 0.233111 3 6 0 -0.946507 3.647585 0.090310 4 6 0 -1.848873 2.757073 0.666738 5 1 0 -2.090201 0.702490 1.327085 6 1 0 -2.745971 3.121857 1.187325 7 6 0 0.314731 1.732787 -0.955910 8 1 0 1.433997 1.632413 -0.976082 9 1 0 -0.065551 1.195918 -1.870284 10 6 0 -0.082651 3.198860 -1.038243 11 1 0 0.835906 3.843623 -1.104297 12 1 0 -0.659668 3.371416 -1.989866 13 1 0 -1.110881 4.735248 0.165816 14 1 0 0.165189 0.032410 0.437580 15 6 0 0.439622 3.457006 1.735391 16 1 0 -0.272208 3.956331 2.396889 17 6 0 0.831876 2.104875 1.809918 18 1 0 0.466934 1.369900 2.530546 19 6 0 1.591064 4.207949 1.160302 20 6 0 2.218991 2.021451 1.280291 21 8 0 2.639572 3.308645 0.889751 22 8 0 3.029399 1.123299 1.120794 23 8 0 1.802797 5.378875 0.888420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393648 0.000000 3 C 2.392187 2.708813 0.000000 4 C 1.397693 2.394037 1.392676 0.000000 5 H 1.099489 2.172987 3.392822 2.171545 0.000000 6 H 2.172579 3.395546 2.172074 1.099483 2.510558 7 C 2.495212 1.486646 2.520267 2.891942 3.472359 8 H 3.394286 2.151456 3.296196 3.839394 4.311532 9 H 2.980767 2.116891 3.260473 3.471876 3.816524 10 C 2.887349 2.514140 1.490380 2.494329 3.982073 11 H 3.836500 3.291763 2.154649 3.394878 4.933603 12 H 3.463106 3.251301 2.117942 2.974756 4.491298 13 H 3.395719 3.800639 1.102602 2.169962 4.309380 14 H 2.170755 1.102144 3.798152 3.395990 2.515355 15 C 2.980076 2.929943 2.159621 2.620903 3.762190 16 H 3.270057 3.634909 2.422872 2.630117 3.877765 17 C 2.643851 2.187145 2.915416 2.986409 3.276942 18 H 2.647416 2.427581 3.624972 3.280396 2.903910 19 C 4.179153 3.779472 2.810366 3.765875 5.086037 20 C 3.792282 2.850804 3.752432 4.179128 4.506771 21 O 4.542860 3.728738 3.689708 4.527704 5.417939 22 O 4.539044 3.391301 4.820969 5.164584 5.141006 23 O 5.155895 4.845132 3.345597 4.500854 6.100528 6 7 8 9 10 6 H 0.000000 7 C 3.986334 0.000000 8 H 4.936689 1.123939 0.000000 9 H 4.499207 1.126464 1.799657 0.000000 10 C 3.471650 1.521204 2.181248 2.168954 0.000000 11 H 4.313040 2.179282 2.294254 2.899948 1.124201 12 H 3.809131 2.168784 2.904362 2.258332 1.126193 13 H 2.513967 3.507907 4.172280 4.214888 2.206242 14 H 4.310644 2.203511 2.483611 2.594847 3.502269 15 C 3.249723 3.198691 3.416139 4.285861 2.834158 16 H 2.877307 4.065698 4.437191 5.086389 3.522758 17 C 3.771321 2.838255 2.889216 3.895570 3.185151 18 H 3.898251 3.508593 3.646994 4.436340 4.047641 19 C 4.471040 3.497686 3.349954 4.582701 2.941629 20 C 5.086294 2.951293 2.420493 3.978286 3.472672 21 O 5.396991 3.360756 2.782894 4.404440 3.337620 22 O 6.111756 3.471829 2.683542 4.304711 4.319057 23 O 5.086725 4.348546 4.200995 5.347738 3.466902 11 12 13 14 15 11 H 0.000000 12 H 1.801098 0.000000 13 H 2.489611 2.590483 0.000000 14 H 4.165644 4.209733 4.880462 0.000000 15 C 2.893154 3.885010 2.549809 3.672531 0.000000 16 H 3.674088 4.442507 2.507542 4.407649 1.092523 17 C 3.393510 4.274013 3.660088 2.573499 1.409850 18 H 4.412202 5.070447 4.405340 2.502086 2.233614 19 C 2.414830 3.960952 2.927039 4.471082 1.490121 20 C 3.304466 4.561032 4.437883 2.980696 2.331114 21 O 2.741466 4.379626 4.077398 4.130466 2.361546 22 O 4.142777 5.323481 5.576745 3.140146 3.539896 23 O 2.694958 4.286976 3.070169 5.609787 2.503835 16 17 18 19 20 16 H 0.000000 17 C 2.234150 0.000000 18 H 2.693293 1.092097 0.000000 19 C 2.250387 2.328366 3.346006 0.000000 20 C 3.346136 1.487129 2.248858 2.278039 0.000000 21 O 3.342069 2.358714 3.342349 1.407591 1.409354 22 O 4.533773 2.503496 2.935036 3.403738 1.220195 23 O 2.933387 3.537078 4.533541 1.220582 3.405742 21 22 23 21 O 0.000000 22 O 2.231834 0.000000 23 O 2.232946 4.434916 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 2.314847 -0.672898 -0.672121 2 6 0 1.394942 -1.352259 0.124434 3 6 0 1.348843 1.356058 0.148085 4 6 0 2.292402 0.724548 -0.658413 5 1 0 2.929568 -1.211534 -1.407556 6 1 0 2.892093 1.298586 -1.379325 7 6 0 0.977908 -0.780735 1.431935 8 1 0 -0.026381 -1.187123 1.731087 9 1 0 1.708507 -1.145751 2.207764 10 6 0 0.954615 0.740219 1.446760 11 1 0 -0.061679 1.106705 1.757669 12 1 0 1.677420 1.112293 2.226135 13 1 0 1.176715 2.441559 0.059814 14 1 0 1.248271 -2.438073 0.005192 15 6 0 -0.291203 0.708184 -1.098699 16 1 0 0.063923 1.352972 -1.906004 17 6 0 -0.293247 -0.701653 -1.104520 18 1 0 0.072592 -1.340302 -1.911344 19 6 0 -1.426746 1.136504 -0.234091 20 6 0 -1.424008 -1.141509 -0.244601 21 8 0 -2.078660 -0.004549 0.270209 22 8 0 -1.883129 -2.220670 0.092289 23 8 0 -1.884604 2.214208 0.110496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203348 0.8810941 0.6760506 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.6224305758 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=899243. SCF Done: E(RAM1) = -0.503716779780E-01 A.U. after 15 cycles Convg = 0.3703D-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 0.000612801 -0.000351986 -0.000371946 2 6 -0.001343129 -0.001410709 0.001933688 3 6 -0.000136068 0.001420885 -0.001401955 4 6 -0.001118683 -0.001270501 -0.000111812 5 1 0.000139914 0.000013333 0.000040154 6 1 0.000100417 -0.000070708 0.000191205 7 6 0.000311919 0.000433770 -0.001074290 8 1 0.000174244 0.000217483 -0.000033385 9 1 -0.000001835 -0.000096572 0.000047839 10 6 0.000052476 0.000933049 -0.000118505 11 1 -0.000097317 -0.000046783 -0.000050850 12 1 0.000016895 0.000129203 0.000011299 13 1 0.000146940 0.000024749 -0.000134127 14 1 -0.000021479 -0.000135853 0.000029002 15 6 0.002864688 -0.000649005 0.000493393 16 1 -0.000104352 0.000092651 -0.000085334 17 6 -0.000923978 0.000576251 0.000635881 18 1 0.000061877 -0.000254411 -0.000059046 19 6 -0.001291276 0.001076573 0.000292196 20 6 -0.000754101 -0.000259303 -0.000027294 21 8 0.000855180 0.000246247 -0.000449580 22 8 0.000392307 -0.000823167 0.000102124 23 8 0.000062560 0.000204803 0.000141345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864688 RMS 0.000698279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001807203 RMS 0.000324873 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 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 --- -0.07638 0.00098 0.00291 0.00650 0.00891 Eigenvalues --- 0.01012 0.01177 0.01385 0.01797 0.02040 Eigenvalues --- 0.02064 0.02601 0.02645 0.02887 0.03120 Eigenvalues --- 0.03319 0.03533 0.03555 0.03750 0.03819 Eigenvalues --- 0.03895 0.04190 0.04291 0.04537 0.05979 Eigenvalues --- 0.06073 0.06566 0.06666 0.07250 0.08086 Eigenvalues --- 0.08868 0.09550 0.10006 0.10347 0.11679 Eigenvalues --- 0.12651 0.13318 0.15196 0.16202 0.22038 Eigenvalues --- 0.24078 0.27893 0.30260 0.30825 0.32939 Eigenvalues --- 0.34408 0.35934 0.39035 0.39438 0.39897 Eigenvalues --- 0.40127 0.40223 0.40549 0.40654 0.40900 Eigenvalues --- 0.42455 0.44314 0.45661 0.47941 0.51795 Eigenvalues --- 0.66569 0.95245 0.96637 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 0.63792 0.51034 -0.15392 -0.15091 0.13657 D30 D4 D29 R1 D82 1 -0.11583 0.11503 -0.11271 -0.11010 -0.10852 RFO step: Lambda0=2.040679601D-05 Lambda=-1.64754080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02473071 RMS(Int)= 0.00027552 Iteration 2 RMS(Cart)= 0.00031752 RMS(Int)= 0.00012758 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00083 0.00000 0.00308 0.00302 2.63664 R2 2.64126 0.00020 0.00000 0.00006 -0.00004 2.64122 R3 2.07773 -0.00006 0.00000 -0.00015 -0.00015 2.07759 R4 2.80935 0.00181 0.00000 0.00716 0.00724 2.81659 R5 2.08275 0.00012 0.00000 0.00070 0.00070 2.08345 R6 4.13310 0.00029 0.00000 -0.06806 -0.06811 4.06499 R7 2.63178 0.00168 0.00000 0.00509 0.00505 2.63683 R8 2.81641 -0.00014 0.00000 -0.00238 -0.00240 2.81401 R9 2.08362 -0.00001 0.00000 -0.00112 -0.00112 2.08250 R10 4.08109 0.00145 0.00000 0.02915 0.02922 4.11032 R11 2.07772 -0.00001 0.00000 -0.00011 -0.00011 2.07761 R12 2.12394 0.00015 0.00000 0.00102 0.00102 2.12496 R13 2.12871 0.00001 0.00000 -0.00126 -0.00126 2.12745 R14 2.87466 0.00072 0.00000 0.00077 0.00084 2.87550 R15 2.12443 -0.00010 0.00000 -0.00013 -0.00013 2.12430 R16 2.12820 0.00000 0.00000 -0.00045 -0.00045 2.12775 R17 2.06457 0.00006 0.00000 -0.00048 -0.00048 2.06409 R18 2.66423 -0.00013 0.00000 0.00135 0.00140 2.66563 R19 2.81592 -0.00031 0.00000 -0.00787 -0.00787 2.80805 R20 2.06376 0.00011 0.00000 0.00186 0.00186 2.06563 R21 2.81027 -0.00004 0.00000 0.00289 0.00291 2.81317 R22 2.65996 0.00098 0.00000 0.00415 0.00413 2.66409 R23 2.30657 0.00018 0.00000 -0.00001 -0.00001 2.30656 R24 2.66329 0.00107 0.00000 0.00034 0.00033 2.66362 R25 2.30584 0.00085 0.00000 0.00079 0.00079 2.30662 A1 2.06142 0.00017 0.00000 -0.00003 -0.00004 2.06139 A2 2.10894 -0.00019 0.00000 -0.00172 -0.00176 2.10718 A3 2.10058 0.00000 0.00000 -0.00016 -0.00021 2.10037 A4 2.09491 -0.00022 0.00000 -0.00592 -0.00595 2.08896 A5 2.10163 -0.00005 0.00000 -0.00091 -0.00129 2.10034 A6 1.61413 0.00035 0.00000 0.00361 0.00362 1.61775 A7 2.02257 0.00025 0.00000 -0.00662 -0.00693 2.01565 A8 1.73484 -0.00035 0.00000 0.00608 0.00588 1.74072 A9 1.70071 0.00001 0.00000 0.02619 0.02641 1.72712 A10 2.09031 -0.00012 0.00000 0.00268 0.00270 2.09301 A11 2.10113 0.00027 0.00000 0.00413 0.00403 2.10516 A12 1.61497 -0.00008 0.00000 0.00592 0.00589 1.62086 A13 2.02113 -0.00015 0.00000 -0.00261 -0.00258 2.01855 A14 1.74997 -0.00002 0.00000 -0.02212 -0.02222 1.72775 A15 1.70174 0.00011 0.00000 0.00555 0.00560 1.70734 A16 2.06001 0.00012 0.00000 0.00194 0.00197 2.06198 A17 2.10228 -0.00020 0.00000 -0.00187 -0.00193 2.10035 A18 2.10889 0.00004 0.00000 -0.00182 -0.00186 2.10703 A19 1.92383 0.00011 0.00000 -0.00326 -0.00325 1.92057 A20 1.87467 -0.00016 0.00000 -0.00070 -0.00074 1.87393 A21 1.97931 0.00019 0.00000 0.00552 0.00554 1.98484 A22 1.85360 0.00005 0.00000 0.00216 0.00217 1.85577 A23 1.92329 -0.00026 0.00000 -0.00704 -0.00712 1.91617 A24 1.90414 0.00007 0.00000 0.00344 0.00350 1.90763 A25 1.98297 -0.00024 0.00000 -0.00331 -0.00340 1.97957 A26 1.92347 0.00008 0.00000 -0.00111 -0.00110 1.92237 A27 1.87208 0.00003 0.00000 0.00206 0.00209 1.87417 A28 1.92035 0.00008 0.00000 -0.00041 -0.00042 1.91993 A29 1.90418 0.00013 0.00000 0.00160 0.00166 1.90584 A30 1.85575 -0.00008 0.00000 0.00161 0.00160 1.85735 A31 1.57350 0.00017 0.00000 -0.03247 -0.03252 1.54098 A32 1.87914 -0.00013 0.00000 -0.00931 -0.00978 1.86935 A33 1.72896 -0.00024 0.00000 0.02696 0.02718 1.75614 A34 2.19888 -0.00036 0.00000 -0.00016 -0.00052 2.19836 A35 2.10228 -0.00030 0.00000 0.00378 0.00396 2.10624 A36 1.86369 0.00071 0.00000 0.00663 0.00659 1.87029 A37 1.86923 0.00035 0.00000 0.01475 0.01449 1.88372 A38 1.55339 -0.00026 0.00000 0.02531 0.02561 1.57901 A39 1.74569 -0.00010 0.00000 -0.00812 -0.00803 1.73766 A40 2.19858 0.00019 0.00000 -0.01363 -0.01401 2.18457 A41 1.86972 -0.00012 0.00000 -0.00481 -0.00484 1.86487 A42 2.10475 -0.00006 0.00000 0.00154 0.00130 2.10605 A43 1.90477 -0.00039 0.00000 -0.00282 -0.00285 1.90192 A44 2.35104 0.00015 0.00000 0.00352 0.00353 2.35457 A45 2.02737 0.00024 0.00000 -0.00070 -0.00068 2.02669 A46 1.90266 -0.00002 0.00000 0.00047 0.00047 1.90313 A47 2.35652 -0.00036 0.00000 -0.00315 -0.00316 2.35336 A48 2.02400 0.00038 0.00000 0.00269 0.00268 2.02668 A49 1.88385 -0.00018 0.00000 0.00075 0.00069 1.88454 D1 -0.59291 0.00007 0.00000 -0.00320 -0.00320 -0.59611 D2 2.94095 0.00004 0.00000 0.03771 0.03767 2.97862 D3 1.19342 -0.00017 0.00000 0.00505 0.00478 1.19820 D4 2.71559 0.00016 0.00000 0.00976 0.00984 2.72542 D5 -0.03374 0.00013 0.00000 0.05068 0.05071 0.01697 D6 -1.78127 -0.00008 0.00000 0.01802 0.01782 -1.76345 D7 -0.00318 0.00002 0.00000 0.00777 0.00777 0.00459 D8 -2.98026 0.00024 0.00000 0.01979 0.01987 -2.96039 D9 2.97234 -0.00009 0.00000 -0.00529 -0.00537 2.96697 D10 -0.00474 0.00013 0.00000 0.00673 0.00673 0.00199 D11 2.73195 0.00000 0.00000 -0.00510 -0.00517 2.72677 D12 -1.53902 0.00003 0.00000 -0.00464 -0.00471 -1.54373 D13 0.56626 0.00012 0.00000 0.00262 0.00263 0.56889 D14 -0.78483 -0.00003 0.00000 -0.04300 -0.04292 -0.82775 D15 1.22739 0.00000 0.00000 -0.04253 -0.04246 1.18493 D16 -2.95051 0.00009 0.00000 -0.03528 -0.03512 -2.98563 D17 1.01422 -0.00014 0.00000 -0.01157 -0.01148 1.00274 D18 3.02644 -0.00011 0.00000 -0.01110 -0.01102 3.01542 D19 -1.15146 -0.00002 0.00000 -0.00385 -0.00367 -1.15514 D20 -1.02118 -0.00011 0.00000 -0.03463 -0.03483 -1.05601 D21 1.20473 0.00008 0.00000 -0.03655 -0.03637 1.16837 D22 -2.96802 -0.00005 0.00000 -0.03073 -0.03075 -2.99876 D23 1.09052 -0.00031 0.00000 -0.03900 -0.03922 1.05130 D24 -2.96675 -0.00012 0.00000 -0.04092 -0.04076 -3.00751 D25 -0.85632 -0.00024 0.00000 -0.03509 -0.03514 -0.89146 D26 -3.13497 -0.00012 0.00000 -0.03774 -0.03792 3.11030 D27 -0.90905 0.00006 0.00000 -0.03966 -0.03946 -0.94851 D28 1.20138 -0.00006 0.00000 -0.03383 -0.03384 1.16754 D29 0.59714 0.00023 0.00000 -0.00546 -0.00542 0.59172 D30 -2.70961 -0.00001 0.00000 -0.01754 -0.01757 -2.72719 D31 -2.95571 0.00020 0.00000 0.00562 0.00572 -2.94999 D32 0.02072 -0.00005 0.00000 -0.00645 -0.00644 0.01428 D33 -1.20654 0.00032 0.00000 0.01631 0.01649 -1.19005 D34 1.76989 0.00008 0.00000 0.00423 0.00434 1.77423 D35 -0.57313 0.00008 0.00000 0.00483 0.00480 -0.56832 D36 -2.73737 0.00008 0.00000 0.00868 0.00871 -2.72866 D37 1.53269 0.00011 0.00000 0.00621 0.00623 1.53891 D38 2.96155 0.00001 0.00000 -0.00723 -0.00724 2.95431 D39 0.79731 0.00001 0.00000 -0.00339 -0.00334 0.79397 D40 -1.21582 0.00005 0.00000 -0.00586 -0.00582 -1.22164 D41 1.15358 -0.00006 0.00000 -0.00086 -0.00101 1.15257 D42 -1.01066 -0.00006 0.00000 0.00299 0.00289 -1.00777 D43 -3.02379 -0.00002 0.00000 0.00052 0.00041 -3.02338 D44 -1.17990 -0.00024 0.00000 -0.02628 -0.02645 -1.20635 D45 1.05651 -0.00058 0.00000 -0.04204 -0.04174 1.01477 D46 2.99306 0.00006 0.00000 -0.02670 -0.02657 2.96649 D47 2.99378 -0.00009 0.00000 -0.02692 -0.02708 2.96670 D48 -1.05300 -0.00044 0.00000 -0.04267 -0.04237 -1.09536 D49 0.88355 0.00020 0.00000 -0.02733 -0.02720 0.85635 D50 0.93367 0.00004 0.00000 -0.02028 -0.02048 0.91318 D51 -3.11311 -0.00031 0.00000 -0.03603 -0.03577 3.13431 D52 -1.17656 0.00033 0.00000 -0.02070 -0.02060 -1.19716 D53 0.00383 0.00004 0.00000 -0.00353 -0.00353 0.00030 D54 2.16976 0.00004 0.00000 -0.00775 -0.00780 2.16196 D55 -2.08382 0.00007 0.00000 -0.00512 -0.00515 -2.08897 D56 -2.16215 -0.00004 0.00000 0.00213 0.00217 -2.15997 D57 0.00378 -0.00004 0.00000 -0.00209 -0.00209 0.00170 D58 2.03339 -0.00001 0.00000 0.00055 0.00056 2.03395 D59 2.09238 0.00000 0.00000 0.00153 0.00158 2.09397 D60 -2.02487 0.00000 0.00000 -0.00269 -0.00268 -2.02755 D61 0.00473 0.00003 0.00000 -0.00006 -0.00003 0.00470 D62 -0.01922 -0.00005 0.00000 0.04254 0.04262 0.02340 D63 -1.79214 -0.00008 0.00000 0.00360 0.00391 -1.78823 D64 1.84089 -0.00007 0.00000 0.03751 0.03751 1.87840 D65 1.78858 -0.00011 0.00000 -0.00855 -0.00861 1.77997 D66 0.01565 -0.00014 0.00000 -0.04748 -0.04732 -0.03166 D67 -2.63450 -0.00013 0.00000 -0.01357 -0.01372 -2.64822 D68 -1.86206 -0.00002 0.00000 0.01323 0.01330 -1.84876 D69 2.64820 -0.00005 0.00000 -0.02571 -0.02541 2.62279 D70 -0.00195 -0.00004 0.00000 0.00820 0.00819 0.00624 D71 -1.93972 0.00007 0.00000 -0.01779 -0.01767 -1.95739 D72 1.20082 0.00009 0.00000 -0.02034 -0.02026 1.18056 D73 2.67557 0.00009 0.00000 0.00337 0.00339 2.67896 D74 -0.46707 0.00010 0.00000 0.00082 0.00079 -0.46628 D75 0.00909 0.00005 0.00000 -0.01550 -0.01550 -0.00640 D76 -3.13355 0.00007 0.00000 -0.01805 -0.01809 3.13155 D77 1.94068 0.00033 0.00000 0.01294 0.01275 1.95343 D78 -1.20209 0.00020 0.00000 0.02131 0.02109 -1.18100 D79 -0.00578 0.00002 0.00000 0.00158 0.00165 -0.00413 D80 3.13463 -0.00010 0.00000 0.00996 0.00999 -3.13856 D81 -2.68766 -0.00006 0.00000 0.03830 0.03848 -2.64918 D82 0.45275 -0.00018 0.00000 0.04667 0.04683 0.49957 D83 -0.01271 -0.00003 0.00000 0.01650 0.01650 0.00379 D84 3.12971 -0.00005 0.00000 0.01852 0.01854 -3.13493 D85 0.01147 0.00001 0.00000 -0.01133 -0.01136 0.00011 D86 -3.12919 0.00011 0.00000 -0.01791 -0.01795 3.13605 Item Value Threshold Converged? Maximum Force 0.001807 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.093218 0.001800 NO RMS Displacement 0.024750 0.001200 NO Predicted change in Energy=-7.659592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474499 1.400046 0.745748 2 6 0 -0.221917 1.045996 0.243347 3 6 0 -0.973423 3.648315 0.086632 4 6 0 -1.860304 2.741138 0.667560 5 1 0 -2.064798 0.685919 1.337588 6 1 0 -2.756176 3.093192 1.198793 7 6 0 0.322857 1.755729 -0.948717 8 1 0 1.444822 1.681742 -0.961840 9 1 0 -0.041208 1.207137 -1.861913 10 6 0 -0.098245 3.215243 -1.037626 11 1 0 0.810223 3.874646 -1.097190 12 1 0 -0.672361 3.377419 -1.992543 13 1 0 -1.150310 4.733360 0.162902 14 1 0 0.184607 0.036762 0.421452 15 6 0 0.453430 3.465544 1.718098 16 1 0 -0.265126 3.979192 2.360666 17 6 0 0.815148 2.104732 1.802455 18 1 0 0.437684 1.397887 2.545906 19 6 0 1.616363 4.193747 1.147682 20 6 0 2.208741 1.996132 1.290365 21 8 0 2.658060 3.275349 0.905030 22 8 0 3.000018 1.079623 1.136139 23 8 0 1.846738 5.356672 0.857261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395249 0.000000 3 C 2.395877 2.713188 0.000000 4 C 1.397673 2.395366 1.395351 0.000000 5 H 1.099411 2.173299 3.395847 2.171332 0.000000 6 H 2.171334 3.395049 2.173309 1.099426 2.508432 7 C 2.495638 1.490476 2.516778 2.889563 3.474562 8 H 3.393765 2.152827 3.288558 3.834204 4.312361 9 H 2.981850 2.119137 3.259633 3.472824 3.821438 10 C 2.892998 2.522265 1.489109 2.497456 3.988289 11 H 3.839273 3.295999 2.152685 3.395717 4.935774 12 H 3.471551 3.261540 2.118253 2.981981 4.502535 13 H 3.399381 3.803293 1.102010 2.174331 4.312534 14 H 2.171714 1.102514 3.807421 3.399394 2.514067 15 C 2.988086 2.912936 2.175085 2.642302 3.769957 16 H 3.274529 3.617810 2.404660 2.635143 3.889879 17 C 2.618338 2.151103 2.919877 2.975070 3.243951 18 H 2.626217 2.420884 3.619900 3.257800 2.868684 19 C 4.185659 3.755719 2.851370 3.798394 5.088405 20 C 3.770700 2.811957 3.782175 4.183306 4.470125 21 O 4.540945 3.701636 3.741196 4.556028 5.403484 22 O 4.502929 3.343511 4.846429 5.157802 5.084087 23 O 5.167005 4.820596 3.386097 4.540832 6.111199 6 7 8 9 10 6 H 0.000000 7 C 3.985104 0.000000 8 H 4.930406 1.124478 0.000000 9 H 4.505128 1.125799 1.801018 0.000000 10 C 3.475783 1.521648 2.176793 2.171449 0.000000 11 H 4.312935 2.179306 2.286889 2.902643 1.124133 12 H 3.822002 2.170233 2.901747 2.263966 1.125956 13 H 2.518338 3.503170 4.160784 4.214763 2.202903 14 H 4.312102 2.202573 2.491505 2.575758 3.508798 15 C 3.272597 3.170555 3.368512 4.261636 2.821527 16 H 2.887953 4.030078 4.386484 5.056145 3.487099 17 C 3.754439 2.816576 2.866485 3.868671 3.183329 18 H 3.858693 3.514773 3.660489 4.437859 4.053605 19 C 4.509204 3.465830 3.284764 4.552476 2.944982 20 C 5.085501 2.937319 2.398925 3.952422 3.496850 21 O 5.425259 3.346461 2.738016 4.384008 3.372647 22 O 6.098536 3.459904 2.680055 4.272426 4.345729 23 O 5.140700 4.307036 4.120167 5.308190 3.458218 11 12 13 14 15 11 H 0.000000 12 H 1.801929 0.000000 13 H 2.483729 2.590937 0.000000 14 H 4.174569 4.209722 4.889466 0.000000 15 C 2.867144 3.878664 2.568652 3.675609 0.000000 16 H 3.622716 4.413434 2.486461 4.416511 1.092268 17 C 3.397140 4.270179 3.668902 2.565395 1.410590 18 H 4.421003 5.074276 4.396114 2.535747 2.227267 19 C 2.406478 3.970600 2.985875 4.456216 1.485957 20 C 3.344411 4.581069 4.477366 2.948095 2.328785 21 O 2.789721 4.415660 4.144904 4.103690 2.357466 22 O 4.194653 5.343677 5.614463 3.086239 3.537853 23 O 2.662826 4.287737 3.138940 5.590532 2.501742 16 17 18 19 20 16 H 0.000000 17 C 2.234321 0.000000 18 H 2.681677 1.093082 0.000000 19 C 2.248858 2.331235 3.340831 0.000000 20 C 3.346354 1.488668 2.251871 2.280522 0.000000 21 O 3.340552 2.360518 3.338774 1.409776 1.409527 22 O 4.535210 2.503694 2.941817 3.407698 1.220612 23 O 2.935582 3.540153 4.528679 1.220578 3.407617 21 22 23 21 O 0.000000 22 O 2.234180 0.000000 23 O 2.234375 4.438578 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 2.298502 -0.727499 -0.650408 2 6 0 1.348690 -1.358931 0.153252 3 6 0 1.395167 1.353651 0.119675 4 6 0 2.320443 0.669867 -0.669825 5 1 0 2.893284 -1.302406 -1.374577 6 1 0 2.931217 1.205480 -1.410641 7 6 0 0.945034 -0.737182 1.446313 8 1 0 -0.077816 -1.097025 1.744212 9 1 0 1.654803 -1.112245 2.235602 10 6 0 0.970995 0.784141 1.428561 11 1 0 -0.036606 1.189351 1.718763 12 1 0 1.697662 1.151127 2.206413 13 1 0 1.252553 2.440194 0.003430 14 1 0 1.194569 -2.448296 0.082075 15 6 0 -0.287121 0.702533 -1.095622 16 1 0 0.088015 1.340884 -1.898636 17 6 0 -0.282878 -0.708032 -1.088343 18 1 0 0.074322 -1.340751 -1.904984 19 6 0 -1.424655 1.141908 -0.246486 20 6 0 -1.427061 -1.138600 -0.238879 21 8 0 -2.091569 0.003850 0.251025 22 8 0 -1.882797 -2.216043 0.109422 23 8 0 -1.877471 2.222511 0.095667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218804 0.8817701 0.6750787 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.6839238924 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=899243. SCF Done: E(RAM1) = -0.502765352749E-01 A.U. after 15 cycles Convg = 0.3801D-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 -0.001132819 0.002665348 0.000427690 2 6 0.000143113 0.000572988 -0.000799733 3 6 0.000764235 -0.000588467 0.000807998 4 6 0.001360244 -0.001274055 0.000203311 5 1 -0.000313891 -0.000196553 -0.000464843 6 1 -0.000253284 -0.000025379 -0.000453378 7 6 0.000627079 -0.000259679 -0.000380368 8 1 -0.000119831 -0.000291097 -0.000426800 9 1 -0.000117773 0.000114957 -0.000120255 10 6 -0.000660168 -0.000631220 -0.000167554 11 1 -0.000138060 0.000035051 -0.000396669 12 1 0.000079703 0.000066274 -0.000147308 13 1 -0.000347301 0.000060088 0.000310969 14 1 0.000527268 0.000357351 0.000976457 15 6 -0.003434340 0.000994344 -0.001028776 16 1 0.000715898 0.000324343 0.000950035 17 6 0.000440738 -0.001122966 0.000884357 18 1 0.000578590 -0.000685938 -0.000225860 19 6 0.000200155 0.000081967 -0.000040383 20 6 0.000467030 -0.000288399 0.000015034 21 8 0.000259616 -0.000281301 -0.000641586 22 8 0.000047465 0.000298138 0.000432893 23 8 0.000306333 0.000074206 0.000284768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434340 RMS 0.000748755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001989469 RMS 0.000344840 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 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 --- -0.07719 0.00207 0.00506 0.00656 0.00878 Eigenvalues --- 0.01008 0.01186 0.01426 0.01800 0.02058 Eigenvalues --- 0.02146 0.02609 0.02674 0.02894 0.03127 Eigenvalues --- 0.03314 0.03533 0.03569 0.03757 0.03839 Eigenvalues --- 0.03901 0.04225 0.04279 0.04563 0.05988 Eigenvalues --- 0.06084 0.06568 0.06670 0.07246 0.08096 Eigenvalues --- 0.08896 0.09528 0.09972 0.10366 0.11686 Eigenvalues --- 0.12648 0.13334 0.15200 0.16244 0.22079 Eigenvalues --- 0.24092 0.27924 0.30303 0.30874 0.32980 Eigenvalues --- 0.34450 0.35966 0.39036 0.39444 0.39898 Eigenvalues --- 0.40130 0.40224 0.40551 0.40655 0.40900 Eigenvalues --- 0.42474 0.44316 0.45675 0.47979 0.51835 Eigenvalues --- 0.66703 0.95251 0.96652 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.62678 0.52109 -0.15196 -0.15138 0.13507 D82 D30 D4 D29 R1 1 -0.12066 -0.11281 0.11215 -0.11143 -0.11032 RFO step: Lambda0=1.570481509D-05 Lambda=-3.15472345D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01289932 RMS(Int)= 0.00011945 Iteration 2 RMS(Cart)= 0.00012801 RMS(Int)= 0.00005040 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 0.00089 0.00000 -0.00265 -0.00266 2.63398 R2 2.64122 -0.00199 0.00000 -0.00202 -0.00202 2.63920 R3 2.07759 0.00005 0.00000 0.00006 0.00006 2.07765 R4 2.81659 0.00031 0.00000 0.00347 0.00348 2.82007 R5 2.08345 0.00003 0.00000 -0.00061 -0.00061 2.08284 R6 4.06499 -0.00008 0.00000 0.03793 0.03790 4.10290 R7 2.63683 -0.00082 0.00000 -0.00022 -0.00022 2.63662 R8 2.81401 0.00049 0.00000 0.00085 0.00085 2.81486 R9 2.08250 0.00014 0.00000 0.00045 0.00045 2.08295 R10 4.11032 -0.00015 0.00000 -0.00808 -0.00805 4.10227 R11 2.07761 -0.00002 0.00000 0.00001 0.00001 2.07763 R12 2.12496 -0.00010 0.00000 -0.00141 -0.00141 2.12354 R13 2.12745 0.00008 0.00000 0.00070 0.00070 2.12815 R14 2.87550 -0.00019 0.00000 0.00093 0.00094 2.87643 R15 2.12430 -0.00007 0.00000 -0.00006 -0.00006 2.12424 R16 2.12775 0.00009 0.00000 0.00032 0.00032 2.12806 R17 2.06409 0.00024 0.00000 0.00078 0.00078 2.06486 R18 2.66563 0.00133 0.00000 -0.00047 -0.00043 2.66519 R19 2.80805 0.00065 0.00000 0.00425 0.00424 2.81229 R20 2.06563 0.00009 0.00000 -0.00109 -0.00109 2.06453 R21 2.81317 0.00034 0.00000 -0.00090 -0.00087 2.81230 R22 2.66409 0.00051 0.00000 0.00398 0.00394 2.66803 R23 2.30656 0.00006 0.00000 -0.00030 -0.00030 2.30626 R24 2.66362 0.00005 0.00000 -0.00134 -0.00136 2.66227 R25 2.30662 -0.00025 0.00000 0.00005 0.00005 2.30668 A1 2.06139 0.00012 0.00000 -0.00061 -0.00063 2.06076 A2 2.10718 -0.00001 0.00000 0.00100 0.00097 2.10816 A3 2.10037 -0.00007 0.00000 0.00159 0.00156 2.10193 A4 2.08896 -0.00022 0.00000 -0.00167 -0.00171 2.08725 A5 2.10034 0.00028 0.00000 0.00595 0.00581 2.10615 A6 1.61775 -0.00032 0.00000 0.00005 0.00006 1.61781 A7 2.01565 -0.00008 0.00000 0.00458 0.00451 2.02016 A8 1.74072 0.00103 0.00000 0.00475 0.00473 1.74544 A9 1.72712 -0.00064 0.00000 -0.02619 -0.02613 1.70099 A10 2.09301 -0.00017 0.00000 -0.00289 -0.00291 2.09010 A11 2.10516 -0.00011 0.00000 -0.00475 -0.00476 2.10040 A12 1.62086 -0.00028 0.00000 0.00084 0.00085 1.62171 A13 2.01855 0.00014 0.00000 0.00492 0.00493 2.02347 A14 1.72775 0.00079 0.00000 0.00955 0.00955 1.73730 A15 1.70734 -0.00013 0.00000 -0.00354 -0.00357 1.70377 A16 2.06198 0.00032 0.00000 0.00063 0.00063 2.06260 A17 2.10035 -0.00011 0.00000 0.00117 0.00114 2.10150 A18 2.10703 -0.00017 0.00000 -0.00006 -0.00009 2.10694 A19 1.92057 0.00026 0.00000 0.00315 0.00316 1.92373 A20 1.87393 0.00017 0.00000 -0.00241 -0.00243 1.87150 A21 1.98484 -0.00051 0.00000 -0.00320 -0.00321 1.98163 A22 1.85577 -0.00019 0.00000 -0.00016 -0.00015 1.85562 A23 1.91617 0.00020 0.00000 0.00533 0.00533 1.92150 A24 1.90763 0.00007 0.00000 -0.00278 -0.00279 1.90485 A25 1.97957 0.00010 0.00000 0.00086 0.00084 1.98041 A26 1.92237 0.00013 0.00000 0.00189 0.00188 1.92425 A27 1.87417 -0.00005 0.00000 0.00004 0.00005 1.87422 A28 1.91993 -0.00015 0.00000 0.00069 0.00070 1.92063 A29 1.90584 0.00008 0.00000 -0.00018 -0.00019 1.90566 A30 1.85735 -0.00013 0.00000 -0.00365 -0.00365 1.85370 A31 1.54098 0.00027 0.00000 0.02307 0.02303 1.56401 A32 1.86935 -0.00003 0.00000 0.00674 0.00667 1.87602 A33 1.75614 0.00039 0.00000 -0.01154 -0.01151 1.74463 A34 2.19836 0.00015 0.00000 -0.00002 -0.00028 2.19809 A35 2.10624 0.00005 0.00000 -0.00705 -0.00703 2.09921 A36 1.87029 -0.00049 0.00000 -0.00341 -0.00343 1.86685 A37 1.88372 -0.00053 0.00000 -0.00956 -0.00956 1.87416 A38 1.57901 0.00017 0.00000 -0.01371 -0.01359 1.56541 A39 1.73766 0.00031 0.00000 -0.00254 -0.00253 1.73512 A40 2.18457 0.00025 0.00000 0.01552 0.01540 2.19997 A41 1.86487 0.00014 0.00000 0.00311 0.00305 1.86792 A42 2.10605 -0.00038 0.00000 -0.00492 -0.00513 2.10091 A43 1.90192 0.00017 0.00000 0.00116 0.00111 1.90303 A44 2.35457 0.00012 0.00000 -0.00105 -0.00104 2.35353 A45 2.02669 -0.00028 0.00000 -0.00009 -0.00007 2.02661 A46 1.90313 0.00004 0.00000 0.00082 0.00082 1.90395 A47 2.35336 0.00006 0.00000 -0.00024 -0.00026 2.35310 A48 2.02668 -0.00010 0.00000 -0.00052 -0.00055 2.02613 A49 1.88454 0.00015 0.00000 -0.00159 -0.00167 1.88288 D1 -0.59611 -0.00044 0.00000 -0.00510 -0.00510 -0.60121 D2 2.97862 -0.00037 0.00000 -0.02946 -0.02951 2.94911 D3 1.19820 0.00053 0.00000 0.00017 0.00013 1.19833 D4 2.72542 -0.00064 0.00000 -0.01762 -0.01761 2.70782 D5 0.01697 -0.00057 0.00000 -0.04198 -0.04201 -0.02504 D6 -1.76345 0.00033 0.00000 -0.01235 -0.01237 -1.77582 D7 0.00459 0.00001 0.00000 -0.00617 -0.00618 -0.00159 D8 -2.96039 -0.00023 0.00000 -0.01717 -0.01717 -2.97755 D9 2.96697 0.00021 0.00000 0.00624 0.00622 2.97319 D10 0.00199 -0.00003 0.00000 -0.00476 -0.00477 -0.00278 D11 2.72677 0.00023 0.00000 0.02004 0.02003 2.74681 D12 -1.54373 0.00024 0.00000 0.02015 0.02014 -1.52359 D13 0.56889 0.00013 0.00000 0.01295 0.01294 0.58184 D14 -0.82775 0.00024 0.00000 0.04369 0.04369 -0.78406 D15 1.18493 0.00025 0.00000 0.04380 0.04380 1.22873 D16 -2.98563 0.00014 0.00000 0.03659 0.03660 -2.94903 D17 1.00274 0.00004 0.00000 0.01755 0.01757 1.02031 D18 3.01542 0.00005 0.00000 0.01766 0.01768 3.03310 D19 -1.15514 -0.00006 0.00000 0.01046 0.01048 -1.14466 D20 -1.05601 0.00032 0.00000 0.01063 0.01061 -1.04540 D21 1.16837 0.00052 0.00000 0.01928 0.01937 1.18774 D22 -2.99876 0.00019 0.00000 0.01121 0.01122 -2.98755 D23 1.05130 0.00018 0.00000 0.00967 0.00962 1.06092 D24 -3.00751 0.00038 0.00000 0.01832 0.01838 -2.98914 D25 -0.89146 0.00005 0.00000 0.01025 0.01022 -0.88123 D26 3.11030 0.00020 0.00000 0.00848 0.00841 3.11871 D27 -0.94851 0.00040 0.00000 0.01713 0.01716 -0.93135 D28 1.16754 0.00008 0.00000 0.00906 0.00901 1.17656 D29 0.59172 0.00035 0.00000 0.00813 0.00814 0.59986 D30 -2.72719 0.00059 0.00000 0.01930 0.01929 -2.70789 D31 -2.94999 -0.00002 0.00000 0.00142 0.00145 -2.94854 D32 0.01428 0.00022 0.00000 0.01259 0.01261 0.02689 D33 -1.19005 -0.00037 0.00000 -0.00301 -0.00299 -1.19304 D34 1.77423 -0.00012 0.00000 0.00816 0.00816 1.78239 D35 -0.56832 -0.00036 0.00000 0.00106 0.00107 -0.56725 D36 -2.72866 -0.00034 0.00000 -0.00192 -0.00192 -2.73058 D37 1.53891 -0.00022 0.00000 0.00140 0.00140 1.54031 D38 2.95431 0.00005 0.00000 0.00949 0.00953 2.96383 D39 0.79397 0.00007 0.00000 0.00651 0.00654 0.80051 D40 -1.22164 0.00019 0.00000 0.00983 0.00985 -1.21179 D41 1.15257 -0.00025 0.00000 0.00712 0.00712 1.15969 D42 -1.00777 -0.00023 0.00000 0.00414 0.00413 -1.00364 D43 -3.02338 -0.00012 0.00000 0.00746 0.00745 -3.01593 D44 -1.20635 -0.00004 0.00000 0.00101 0.00095 -1.20540 D45 1.01477 0.00021 0.00000 0.01071 0.01082 1.02559 D46 2.96649 -0.00018 0.00000 0.00447 0.00450 2.97099 D47 2.96670 0.00008 0.00000 0.00233 0.00225 2.96895 D48 -1.09536 0.00033 0.00000 0.01203 0.01212 -1.08324 D49 0.85635 -0.00006 0.00000 0.00579 0.00580 0.86216 D50 0.91318 -0.00023 0.00000 -0.00418 -0.00425 0.90893 D51 3.13431 0.00003 0.00000 0.00552 0.00562 3.13993 D52 -1.19716 -0.00036 0.00000 -0.00072 -0.00070 -1.19786 D53 0.00030 0.00003 0.00000 -0.00976 -0.00976 -0.00946 D54 2.16196 0.00016 0.00000 -0.00613 -0.00613 2.15584 D55 -2.08897 -0.00004 0.00000 -0.01025 -0.01024 -2.09921 D56 -2.15997 -0.00010 0.00000 -0.01567 -0.01567 -2.17564 D57 0.00170 0.00003 0.00000 -0.01204 -0.01204 -0.01034 D58 2.03395 -0.00017 0.00000 -0.01615 -0.01615 2.01780 D59 2.09397 -0.00004 0.00000 -0.01691 -0.01690 2.07707 D60 -2.02755 0.00010 0.00000 -0.01328 -0.01327 -2.04082 D61 0.00470 -0.00010 0.00000 -0.01739 -0.01738 -0.01268 D62 0.02340 -0.00005 0.00000 -0.01335 -0.01336 0.01005 D63 -1.78823 0.00003 0.00000 0.00464 0.00479 -1.78345 D64 1.87840 0.00014 0.00000 -0.01881 -0.01884 1.85955 D65 1.77997 0.00034 0.00000 0.02234 0.02231 1.80228 D66 -0.03166 0.00042 0.00000 0.04032 0.04045 0.00879 D67 -2.64822 0.00054 0.00000 0.01688 0.01682 -2.63139 D68 -1.84876 -0.00028 0.00000 -0.00174 -0.00173 -1.85048 D69 2.62279 -0.00020 0.00000 0.01624 0.01642 2.63921 D70 0.00624 -0.00008 0.00000 -0.00720 -0.00721 -0.00098 D71 -1.95739 0.00019 0.00000 0.01546 0.01548 -1.94191 D72 1.18056 0.00034 0.00000 0.02435 0.02434 1.20490 D73 2.67896 -0.00038 0.00000 -0.00323 -0.00317 2.67579 D74 -0.46628 -0.00023 0.00000 0.00566 0.00569 -0.46059 D75 -0.00640 0.00016 0.00000 0.01703 0.01704 0.01064 D76 3.13155 0.00030 0.00000 0.02592 0.02590 -3.12574 D77 1.95343 -0.00043 0.00000 -0.01535 -0.01537 1.93806 D78 -1.18100 -0.00045 0.00000 -0.02628 -0.02634 -1.20734 D79 -0.00413 -0.00002 0.00000 -0.00488 -0.00488 -0.00901 D80 -3.13856 -0.00004 0.00000 -0.01582 -0.01586 3.12876 D81 -2.64918 -0.00013 0.00000 -0.03432 -0.03416 -2.68334 D82 0.49957 -0.00015 0.00000 -0.04526 -0.04513 0.45444 D83 0.00379 -0.00017 0.00000 -0.02004 -0.02006 -0.01627 D84 -3.13493 -0.00028 0.00000 -0.02705 -0.02705 3.12120 D85 0.00011 0.00012 0.00000 0.01555 0.01555 0.01566 D86 3.13605 0.00014 0.00000 0.02419 0.02422 -3.12292 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.055770 0.001800 NO RMS Displacement 0.012904 0.001200 NO Predicted change in Energy=-1.546498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477640 1.401670 0.742919 2 6 0 -0.227834 1.042419 0.241207 3 6 0 -0.963526 3.647589 0.087903 4 6 0 -1.857003 2.743387 0.663058 5 1 0 -2.076607 0.687352 1.325811 6 1 0 -2.760014 3.098080 1.180278 7 6 0 0.315315 1.746546 -0.957210 8 1 0 1.434931 1.655250 -0.987096 9 1 0 -0.070720 1.204737 -1.865876 10 6 0 -0.092323 3.210830 -1.038610 11 1 0 0.821675 3.862423 -1.098882 12 1 0 -0.664708 3.383142 -1.992987 13 1 0 -1.140569 4.732590 0.167780 14 1 0 0.191907 0.042937 0.440401 15 6 0 0.448598 3.464995 1.726515 16 1 0 -0.258058 3.978547 2.382906 17 6 0 0.823546 2.108186 1.813682 18 1 0 0.453335 1.384482 2.543589 19 6 0 1.607628 4.199604 1.150553 20 6 0 2.212931 2.005615 1.290382 21 8 0 2.649163 3.283308 0.887953 22 8 0 3.013453 1.095325 1.147205 23 8 0 1.836844 5.366512 0.876314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393841 0.000000 3 C 2.395311 2.711394 0.000000 4 C 1.396602 2.392789 1.395237 0.000000 5 H 1.099443 2.172649 3.396229 2.171347 0.000000 6 H 2.171076 3.394043 2.173158 1.099433 2.509947 7 C 2.494808 1.492316 2.518265 2.887546 3.472084 8 H 3.397106 2.156172 3.298126 3.839776 4.314773 9 H 2.970525 2.119158 3.252981 3.457420 3.805015 10 C 2.892405 2.521566 1.489558 2.495650 3.986955 11 H 3.838540 3.293892 2.154426 3.395878 4.935610 12 H 3.474518 3.265190 2.118804 2.980843 4.502795 13 H 3.396974 3.802083 1.102248 2.171522 4.310586 14 H 2.173720 1.102191 3.801684 3.397063 2.519003 15 C 2.989175 2.921056 2.170825 2.639594 3.775252 16 H 3.288956 3.634368 2.423686 2.653323 3.905962 17 C 2.634607 2.171160 2.922619 2.985424 3.266141 18 H 2.640336 2.425275 3.627608 3.274245 2.893023 19 C 4.184911 3.763462 2.836331 3.789708 5.093155 20 C 3.779521 2.825924 3.772520 4.183563 4.487673 21 O 4.537852 3.703643 3.718105 4.543966 5.409586 22 O 4.519647 3.365943 4.842782 5.164479 5.109506 23 O 5.169485 4.833636 3.379106 4.535501 6.116510 6 7 8 9 10 6 H 0.000000 7 C 3.981601 0.000000 8 H 4.937290 1.123730 0.000000 9 H 4.482868 1.126168 1.800611 0.000000 10 C 3.471707 1.522144 2.180593 2.170079 0.000000 11 H 4.313616 2.180231 2.293511 2.906534 1.124099 12 H 3.813290 2.170651 2.899296 2.261510 1.126123 13 H 2.513838 3.507372 4.175759 4.210235 2.206796 14 H 4.312210 2.206995 2.486446 2.595701 3.507678 15 C 3.275392 3.189547 3.407596 4.275948 2.828976 16 H 2.912271 4.057950 4.429541 5.077526 3.510502 17 C 3.771338 2.840233 2.902293 3.892953 3.192211 18 H 3.888528 3.522177 3.674586 4.444134 4.057762 19 C 4.504502 3.482848 3.327628 4.570003 2.942777 20 C 5.092718 2.952919 2.432066 3.977239 3.491552 21 O 5.420237 3.348598 2.764189 4.393381 3.351513 22 O 6.111059 3.483188 2.713022 4.313091 4.347297 23 O 5.135103 4.333707 4.172206 5.336552 3.469234 11 12 13 14 15 11 H 0.000000 12 H 1.799575 0.000000 13 H 2.492393 2.591595 0.000000 14 H 4.165870 4.220443 4.882894 0.000000 15 C 2.877499 3.883406 2.561621 3.664759 0.000000 16 H 3.647212 4.434897 2.500838 4.411895 1.092679 17 C 3.400056 4.281489 3.668002 2.559321 1.410360 18 H 4.420798 5.081849 4.403956 2.508284 2.235211 19 C 2.406526 3.963832 2.966901 4.448198 1.488198 20 C 3.330451 4.578089 4.465712 2.942637 2.330852 21 O 2.760906 4.392212 4.120817 4.091261 2.361924 22 O 4.183973 5.350120 5.607572 3.093253 3.539691 23 O 2.682210 4.292367 3.125519 5.588944 2.503165 16 17 18 19 20 16 H 0.000000 17 C 2.234309 0.000000 18 H 2.694638 1.092505 0.000000 19 C 2.246852 2.329927 3.346320 0.000000 20 C 3.345423 1.488205 2.247779 2.280248 0.000000 21 O 3.342182 2.360247 3.341905 1.411862 1.408810 22 O 4.532407 2.503152 2.930478 3.407772 1.220641 23 O 2.929997 3.538662 4.533263 1.220418 3.407128 21 22 23 21 O 0.000000 22 O 2.233201 0.000000 23 O 2.236010 4.438562 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 2.303662 -0.711966 -0.660016 2 6 0 1.364349 -1.356723 0.142961 3 6 0 1.379765 1.354555 0.123196 4 6 0 2.312260 0.684578 -0.669438 5 1 0 2.908927 -1.277472 -1.382949 6 1 0 2.926547 1.232366 -1.398365 7 6 0 0.967218 -0.748012 1.446328 8 1 0 -0.041404 -1.129812 1.762049 9 1 0 1.699648 -1.111008 2.220948 10 6 0 0.969236 0.774064 1.432120 11 1 0 -0.042191 1.163480 1.730394 12 1 0 1.692574 1.150459 2.208820 13 1 0 1.230092 2.440637 0.009293 14 1 0 1.195616 -2.441964 0.050194 15 6 0 -0.292049 0.703877 -1.099153 16 1 0 0.061901 1.344034 -1.910858 17 6 0 -0.294271 -0.706481 -1.098047 18 1 0 0.064221 -1.350595 -1.904377 19 6 0 -1.425204 1.140520 -0.238899 20 6 0 -1.427592 -1.139725 -0.236282 21 8 0 -2.079404 -0.000218 0.275001 22 8 0 -1.889142 -2.218435 0.100349 23 8 0 -1.886475 2.220122 0.094430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197784 0.8795212 0.6745140 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.4227268077 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=899243. SCF Done: E(RAM1) = -0.503964899236E-01 A.U. after 14 cycles Convg = 0.5526D-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 -0.000247656 0.000219529 0.000047703 2 6 0.001392867 0.000772692 -0.001613414 3 6 -0.000406309 -0.000596960 0.000631755 4 6 0.000391063 0.000650432 -0.000431610 5 1 -0.000020319 0.000019603 0.000075782 6 1 0.000046132 0.000017317 0.000120294 7 6 -0.000672441 -0.000738296 0.001321661 8 1 0.000069338 0.000119615 0.000228202 9 1 0.000042119 -0.000013085 0.000065602 10 6 0.000059926 -0.000233185 0.000082951 11 1 -0.000024021 -0.000035618 -0.000056402 12 1 -0.000084922 -0.000083517 0.000023632 13 1 0.000130098 -0.000000117 -0.000081064 14 1 -0.000178778 0.000001908 0.000054573 15 6 0.000154391 -0.000246259 0.000291454 16 1 -0.000158053 -0.000070701 -0.000132764 17 6 -0.000117954 0.000032080 -0.000541612 18 1 -0.000072702 0.000055744 0.000044049 19 6 0.000964647 -0.000907411 -0.000149626 20 6 -0.000046181 -0.000103967 -0.000075820 21 8 -0.001285175 0.001518262 0.000183990 22 8 -0.000086505 -0.000102404 -0.000015491 23 8 0.000150434 -0.000275660 -0.000073846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613414 RMS 0.000487027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001819024 RMS 0.000234027 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 17 18 19 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07745 0.00197 0.00527 0.00627 0.00866 Eigenvalues --- 0.00996 0.01187 0.01407 0.01795 0.02058 Eigenvalues --- 0.02149 0.02584 0.02651 0.02903 0.03125 Eigenvalues --- 0.03317 0.03533 0.03599 0.03756 0.03837 Eigenvalues --- 0.03922 0.04208 0.04282 0.04550 0.06000 Eigenvalues --- 0.06029 0.06570 0.06670 0.07292 0.08113 Eigenvalues --- 0.08958 0.09558 0.10007 0.10372 0.11711 Eigenvalues --- 0.12880 0.13357 0.15210 0.16249 0.22245 Eigenvalues --- 0.24539 0.28065 0.30320 0.30880 0.32960 Eigenvalues --- 0.34447 0.35977 0.39052 0.39469 0.39900 Eigenvalues --- 0.40131 0.40229 0.40551 0.40658 0.40898 Eigenvalues --- 0.42499 0.44349 0.45692 0.48130 0.51867 Eigenvalues --- 0.66712 0.95252 0.96677 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D73 1 -0.62100 -0.52702 0.15215 0.15116 -0.13432 D4 D82 D30 D29 R1 1 -0.11615 0.11500 0.11488 0.11186 0.11098 RFO step: Lambda0=7.214290941D-07 Lambda=-4.74106405D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513747 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 0.00037 0.00000 0.00161 0.00161 2.63559 R2 2.63920 -0.00002 0.00000 0.00039 0.00039 2.63958 R3 2.07765 0.00004 0.00000 -0.00001 -0.00001 2.07764 R4 2.82007 -0.00182 0.00000 -0.00660 -0.00660 2.81347 R5 2.08284 -0.00006 0.00000 0.00012 0.00012 2.08296 R6 4.10290 -0.00043 0.00000 -0.00585 -0.00585 4.09705 R7 2.63662 -0.00089 0.00000 -0.00192 -0.00193 2.63469 R8 2.81486 -0.00007 0.00000 0.00052 0.00052 2.81538 R9 2.08295 -0.00003 0.00000 -0.00004 -0.00004 2.08291 R10 4.10227 -0.00028 0.00000 0.00193 0.00193 4.10420 R11 2.07763 0.00002 0.00000 0.00006 0.00006 2.07769 R12 2.12354 0.00005 0.00000 0.00043 0.00043 2.12397 R13 2.12815 -0.00006 0.00000 0.00007 0.00007 2.12822 R14 2.87643 -0.00016 0.00000 -0.00001 -0.00001 2.87643 R15 2.12424 -0.00004 0.00000 -0.00017 -0.00017 2.12406 R16 2.12806 0.00001 0.00000 0.00008 0.00008 2.12814 R17 2.06486 -0.00001 0.00000 -0.00026 -0.00026 2.06460 R18 2.66519 -0.00043 0.00000 -0.00042 -0.00042 2.66478 R19 2.81229 -0.00002 0.00000 0.00003 0.00003 2.81232 R20 2.06453 0.00002 0.00000 0.00013 0.00013 2.06466 R21 2.81230 -0.00021 0.00000 0.00012 0.00012 2.81242 R22 2.66803 -0.00166 0.00000 -0.00528 -0.00528 2.66275 R23 2.30626 -0.00022 0.00000 0.00025 0.00025 2.30651 R24 2.66227 0.00027 0.00000 0.00228 0.00228 2.66454 R25 2.30668 0.00002 0.00000 -0.00013 -0.00013 2.30654 A1 2.06076 -0.00004 0.00000 0.00049 0.00049 2.06125 A2 2.10816 0.00006 0.00000 -0.00021 -0.00021 2.10795 A3 2.10193 -0.00003 0.00000 -0.00040 -0.00040 2.10153 A4 2.08725 0.00004 0.00000 0.00145 0.00145 2.08870 A5 2.10615 -0.00002 0.00000 -0.00434 -0.00434 2.10180 A6 1.61781 -0.00014 0.00000 0.00039 0.00039 1.61820 A7 2.02016 0.00000 0.00000 0.00317 0.00317 2.02333 A8 1.74544 0.00005 0.00000 -0.00106 -0.00106 1.74438 A9 1.70099 0.00003 0.00000 -0.00029 -0.00029 1.70071 A10 2.09010 -0.00004 0.00000 -0.00070 -0.00070 2.08940 A11 2.10040 -0.00001 0.00000 0.00192 0.00192 2.10232 A12 1.62171 0.00015 0.00000 -0.00306 -0.00306 1.61865 A13 2.02347 0.00006 0.00000 -0.00101 -0.00101 2.02246 A14 1.73730 -0.00017 0.00000 0.00242 0.00241 1.73971 A15 1.70377 0.00000 0.00000 0.00028 0.00029 1.70406 A16 2.06260 -0.00008 0.00000 -0.00104 -0.00104 2.06156 A17 2.10150 0.00005 0.00000 -0.00005 -0.00004 2.10145 A18 2.10694 0.00003 0.00000 0.00095 0.00095 2.10789 A19 1.92373 -0.00009 0.00000 0.00092 0.00093 1.92466 A20 1.87150 -0.00007 0.00000 0.00122 0.00122 1.87272 A21 1.98163 0.00016 0.00000 -0.00017 -0.00018 1.98145 A22 1.85562 0.00009 0.00000 -0.00037 -0.00037 1.85525 A23 1.92150 -0.00005 0.00000 -0.00124 -0.00125 1.92025 A24 1.90485 -0.00004 0.00000 -0.00032 -0.00031 1.90453 A25 1.98041 0.00000 0.00000 0.00075 0.00074 1.98115 A26 1.92425 0.00002 0.00000 0.00002 0.00002 1.92428 A27 1.87422 0.00000 0.00000 -0.00096 -0.00096 1.87326 A28 1.92063 -0.00005 0.00000 -0.00022 -0.00022 1.92041 A29 1.90566 0.00001 0.00000 -0.00065 -0.00065 1.90501 A30 1.85370 0.00002 0.00000 0.00107 0.00107 1.85477 A31 1.56401 -0.00003 0.00000 -0.00065 -0.00064 1.56337 A32 1.87602 -0.00012 0.00000 -0.00113 -0.00114 1.87488 A33 1.74463 0.00003 0.00000 -0.00361 -0.00361 1.74103 A34 2.19809 0.00010 0.00000 0.00126 0.00126 2.19935 A35 2.09921 0.00002 0.00000 0.00118 0.00117 2.10038 A36 1.86685 -0.00006 0.00000 0.00024 0.00024 1.86709 A37 1.87416 0.00015 0.00000 0.00133 0.00132 1.87548 A38 1.56541 0.00003 0.00000 -0.00066 -0.00066 1.56476 A39 1.73512 -0.00017 0.00000 0.00197 0.00198 1.73710 A40 2.19997 -0.00007 0.00000 -0.00177 -0.00177 2.19820 A41 1.86792 -0.00008 0.00000 -0.00063 -0.00063 1.86729 A42 2.10091 0.00015 0.00000 0.00126 0.00126 2.10217 A43 1.90303 0.00020 0.00000 0.00066 0.00066 1.90369 A44 2.35353 0.00016 0.00000 -0.00014 -0.00014 2.35339 A45 2.02661 -0.00037 0.00000 -0.00052 -0.00052 2.02609 A46 1.90395 -0.00022 0.00000 -0.00090 -0.00090 1.90304 A47 2.35310 -0.00002 0.00000 0.00022 0.00022 2.35332 A48 2.02613 0.00025 0.00000 0.00069 0.00069 2.02682 A49 1.88288 0.00016 0.00000 0.00065 0.00065 1.88353 D1 -0.60121 -0.00001 0.00000 0.00083 0.00083 -0.60038 D2 2.94911 -0.00007 0.00000 -0.00069 -0.00069 2.94843 D3 1.19833 -0.00002 0.00000 0.00009 0.00008 1.19841 D4 2.70782 0.00003 0.00000 0.00163 0.00163 2.70945 D5 -0.02504 -0.00003 0.00000 0.00011 0.00012 -0.02492 D6 -1.77582 0.00002 0.00000 0.00089 0.00089 -1.77494 D7 -0.00159 -0.00003 0.00000 0.00071 0.00071 -0.00088 D8 -2.97755 -0.00001 0.00000 0.00151 0.00151 -2.97604 D9 2.97319 -0.00005 0.00000 -0.00007 -0.00007 2.97312 D10 -0.00278 -0.00003 0.00000 0.00073 0.00073 -0.00205 D11 2.74681 -0.00013 0.00000 -0.00557 -0.00558 2.74123 D12 -1.52359 -0.00011 0.00000 -0.00486 -0.00486 -1.52845 D13 0.58184 -0.00011 0.00000 -0.00452 -0.00452 0.57732 D14 -0.78406 -0.00008 0.00000 -0.00582 -0.00582 -0.78988 D15 1.22873 -0.00006 0.00000 -0.00510 -0.00510 1.22363 D16 -2.94903 -0.00005 0.00000 -0.00477 -0.00476 -2.95379 D17 1.02031 -0.00002 0.00000 -0.00578 -0.00578 1.01453 D18 3.03310 0.00000 0.00000 -0.00507 -0.00506 3.02804 D19 -1.14466 0.00001 0.00000 -0.00473 -0.00472 -1.14938 D20 -1.04540 0.00002 0.00000 0.00649 0.00649 -1.03890 D21 1.18774 -0.00001 0.00000 0.00464 0.00465 1.19238 D22 -2.98755 0.00014 0.00000 0.00599 0.00599 -2.98156 D23 1.06092 0.00005 0.00000 0.00790 0.00791 1.06882 D24 -2.98914 0.00001 0.00000 0.00606 0.00606 -2.98308 D25 -0.88123 0.00016 0.00000 0.00740 0.00740 -0.87384 D26 3.11871 0.00006 0.00000 0.01088 0.01088 3.12959 D27 -0.93135 0.00003 0.00000 0.00903 0.00903 -0.92232 D28 1.17656 0.00017 0.00000 0.01037 0.01037 1.18693 D29 0.59986 -0.00013 0.00000 -0.00065 -0.00064 0.59921 D30 -2.70789 -0.00015 0.00000 -0.00155 -0.00155 -2.70944 D31 -2.94854 -0.00009 0.00000 -0.00030 -0.00030 -2.94884 D32 0.02689 -0.00011 0.00000 -0.00121 -0.00121 0.02569 D33 -1.19304 0.00000 0.00000 -0.00151 -0.00151 -1.19455 D34 1.78239 -0.00002 0.00000 -0.00242 -0.00241 1.77998 D35 -0.56725 -0.00008 0.00000 -0.00346 -0.00346 -0.57071 D36 -2.73058 -0.00003 0.00000 -0.00373 -0.00373 -2.73431 D37 1.54031 -0.00007 0.00000 -0.00448 -0.00448 1.53584 D38 2.96383 -0.00010 0.00000 -0.00445 -0.00445 2.95938 D39 0.80051 -0.00005 0.00000 -0.00472 -0.00472 0.79578 D40 -1.21179 -0.00009 0.00000 -0.00547 -0.00547 -1.21725 D41 1.15969 -0.00002 0.00000 -0.00579 -0.00579 1.15390 D42 -1.00364 0.00003 0.00000 -0.00606 -0.00606 -1.00970 D43 -3.01593 -0.00001 0.00000 -0.00680 -0.00681 -3.02274 D44 -1.20540 0.00007 0.00000 0.00729 0.00729 -1.19812 D45 1.02559 0.00013 0.00000 0.00812 0.00812 1.03371 D46 2.97099 0.00004 0.00000 0.00657 0.00657 2.97755 D47 2.96895 0.00011 0.00000 0.00831 0.00832 2.97726 D48 -1.08324 0.00017 0.00000 0.00915 0.00915 -1.07409 D49 0.86216 0.00008 0.00000 0.00759 0.00759 0.86975 D50 0.90893 0.00008 0.00000 0.00871 0.00871 0.91765 D51 3.13993 0.00015 0.00000 0.00955 0.00955 -3.13371 D52 -1.19786 0.00006 0.00000 0.00799 0.00799 -1.18987 D53 -0.00946 0.00003 0.00000 0.00505 0.00505 -0.00441 D54 2.15584 0.00002 0.00000 0.00545 0.00545 2.16129 D55 -2.09921 0.00002 0.00000 0.00624 0.00624 -2.09297 D56 -2.17564 0.00007 0.00000 0.00492 0.00493 -2.17071 D57 -0.01034 0.00006 0.00000 0.00533 0.00533 -0.00502 D58 2.01780 0.00007 0.00000 0.00611 0.00611 2.02391 D59 2.07707 0.00002 0.00000 0.00626 0.00626 2.08333 D60 -2.04082 0.00001 0.00000 0.00666 0.00666 -2.03416 D61 -0.01268 0.00001 0.00000 0.00745 0.00745 -0.00523 D62 0.01005 0.00015 0.00000 -0.00717 -0.00717 0.00288 D63 -1.78345 0.00003 0.00000 -0.00652 -0.00651 -1.78996 D64 1.85955 -0.00001 0.00000 -0.00467 -0.00467 1.85489 D65 1.80228 0.00006 0.00000 -0.00834 -0.00834 1.79394 D66 0.00879 -0.00007 0.00000 -0.00769 -0.00769 0.00110 D67 -2.63139 -0.00010 0.00000 -0.00584 -0.00584 -2.63723 D68 -1.85048 0.00019 0.00000 -0.00274 -0.00274 -1.85322 D69 2.63921 0.00007 0.00000 -0.00209 -0.00208 2.63712 D70 -0.00098 0.00003 0.00000 -0.00024 -0.00024 -0.00121 D71 -1.94191 0.00012 0.00000 0.00193 0.00193 -1.93998 D72 1.20490 0.00003 0.00000 -0.00006 -0.00005 1.20484 D73 2.67579 0.00014 0.00000 0.00460 0.00460 2.68039 D74 -0.46059 0.00004 0.00000 0.00262 0.00262 -0.45797 D75 0.01064 -0.00001 0.00000 -0.00067 -0.00067 0.00997 D76 -3.12574 -0.00011 0.00000 -0.00266 -0.00266 -3.12839 D77 1.93806 0.00005 0.00000 0.00314 0.00313 1.94120 D78 -1.20734 0.00007 0.00000 0.00548 0.00548 -1.20187 D79 -0.00901 -0.00002 0.00000 0.00111 0.00111 -0.00791 D80 3.12876 0.00000 0.00000 0.00345 0.00345 3.13221 D81 -2.68334 0.00001 0.00000 0.00383 0.00383 -2.67951 D82 0.45444 0.00003 0.00000 0.00617 0.00618 0.46061 D83 -0.01627 0.00000 0.00000 0.00136 0.00136 -0.01491 D84 3.12120 0.00007 0.00000 0.00293 0.00293 3.12413 D85 0.01566 0.00002 0.00000 -0.00151 -0.00151 0.01415 D86 -3.12292 0.00000 0.00000 -0.00336 -0.00336 -3.12628 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.026878 0.001800 NO RMS Displacement 0.005138 0.001200 NO Predicted change in Energy=-2.340806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478464 1.405543 0.743071 2 6 0 -0.228757 1.043109 0.241028 3 6 0 -0.960665 3.648724 0.086852 4 6 0 -1.855537 2.748106 0.662991 5 1 0 -2.078429 0.692882 1.326959 6 1 0 -2.757059 3.104754 1.181533 7 6 0 0.316742 1.743395 -0.954222 8 1 0 1.436812 1.653815 -0.980660 9 1 0 -0.065303 1.200355 -1.863885 10 6 0 -0.091157 3.207378 -1.039548 11 1 0 0.822741 3.858565 -1.103856 12 1 0 -0.666218 3.375664 -1.993086 13 1 0 -1.133059 4.734608 0.164606 14 1 0 0.185204 0.041834 0.443651 15 6 0 0.447279 3.461689 1.729908 16 1 0 -0.262814 3.971023 2.385645 17 6 0 0.824422 2.105308 1.810440 18 1 0 0.456484 1.379479 2.539486 19 6 0 1.604269 4.201063 1.155902 20 6 0 2.213272 2.008187 1.284507 21 8 0 2.645916 3.290519 0.888796 22 8 0 3.014583 1.100039 1.132982 23 8 0 1.830062 5.369486 0.884695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394695 0.000000 3 C 2.393867 2.710846 0.000000 4 C 1.396808 2.394051 1.394218 0.000000 5 H 1.099439 2.173290 3.394740 2.171284 0.000000 6 H 2.171261 3.395179 2.172846 1.099466 2.509744 7 C 2.493534 1.488822 2.519103 2.888532 3.470476 8 H 3.395839 2.153973 3.296534 3.839091 4.313399 9 H 2.972431 2.117098 3.256003 3.462018 3.806795 10 C 2.889457 2.518506 1.489835 2.494515 3.984004 11 H 3.837187 3.292591 2.154613 3.395297 4.934287 12 H 3.468094 3.259363 2.118349 2.977088 4.496037 13 H 3.396557 3.801416 1.102229 2.171762 4.310491 14 H 2.171899 1.102257 3.801312 3.396563 2.515577 15 C 2.984974 2.919472 2.171847 2.636376 3.769331 16 H 3.279869 3.629493 2.423906 2.645720 3.894031 17 C 2.632913 2.168065 2.922229 2.985299 3.264236 18 H 2.640418 2.421902 3.629490 3.277166 2.892649 19 C 4.181938 3.764260 2.833167 3.784747 5.089092 20 C 3.779583 2.825549 3.768238 4.181982 4.488933 21 O 4.537056 3.705967 3.711987 4.539634 5.409171 22 O 4.520270 3.364235 4.836609 5.162857 5.112942 23 O 5.165195 4.834313 3.374275 4.528182 6.110852 6 7 8 9 10 6 H 0.000000 7 C 3.982838 0.000000 8 H 4.936482 1.123957 0.000000 9 H 4.488524 1.126205 1.800573 0.000000 10 C 3.471421 1.522140 2.179843 2.169871 0.000000 11 H 4.313490 2.179993 2.291983 2.903850 1.124006 12 H 3.810933 2.170196 2.900431 2.260477 1.126165 13 H 2.515539 3.507285 4.172188 4.212578 2.206349 14 H 4.310784 2.206051 2.488708 2.594157 3.506697 15 C 3.270459 3.189691 3.405108 4.276882 2.832751 16 H 2.901993 4.056220 4.426080 5.076821 3.513484 17 C 3.771130 2.834092 2.892941 3.887315 3.189871 18 H 3.891976 3.515389 3.664386 4.437795 4.055936 19 C 4.497081 3.485754 3.328876 4.572837 2.946504 20 C 5.090899 2.945988 2.420630 3.969492 3.485640 21 O 5.414087 3.348933 2.763258 4.392806 3.349178 22 O 6.110082 3.471120 2.695091 4.298486 4.336634 23 O 5.124334 4.338236 4.176171 5.341231 3.473976 11 12 13 14 15 11 H 0.000000 12 H 1.800256 0.000000 13 H 2.490301 2.592354 0.000000 14 H 4.167574 4.216281 4.882398 0.000000 15 C 2.885949 3.886896 2.562804 3.663133 0.000000 16 H 3.656186 4.437395 2.504677 4.405744 1.092540 17 C 3.401035 4.278156 3.667932 2.556293 1.410139 18 H 4.421986 5.078329 4.407221 2.501081 2.234077 19 C 2.415492 3.968945 2.959782 4.451992 1.488215 20 C 3.325922 4.572097 4.459314 2.947311 2.330189 21 O 2.759947 4.391209 4.109805 4.099660 2.360249 22 O 4.173379 5.338452 5.599177 3.098445 3.539034 23 O 2.692938 4.299810 3.114753 5.593206 2.503230 16 17 18 19 20 16 H 0.000000 17 C 2.234689 0.000000 18 H 2.693911 1.092572 0.000000 19 C 2.247485 2.329973 3.345602 0.000000 20 C 3.346077 1.488269 2.248677 2.279502 0.000000 21 O 3.341310 2.360507 3.342224 1.409065 1.410015 22 O 4.533547 2.503263 2.932611 3.406738 1.220571 23 O 2.930645 3.538810 4.532682 1.220552 3.406616 21 22 23 21 O 0.000000 22 O 2.234669 0.000000 23 O 2.233325 4.437670 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 2.305017 -0.699404 -0.664268 2 6 0 1.368122 -1.354586 0.134568 3 6 0 1.373336 1.356255 0.133753 4 6 0 2.307818 0.697401 -0.664056 5 1 0 2.912142 -1.257009 -1.391758 6 1 0 2.918707 1.252726 -1.390179 7 6 0 0.967150 -0.759622 1.439110 8 1 0 -0.042359 -1.144597 1.748895 9 1 0 1.697128 -1.127868 2.213620 10 6 0 0.966664 0.762517 1.438246 11 1 0 -0.044618 1.147375 1.742520 12 1 0 1.692198 1.132602 2.215990 13 1 0 1.216948 2.442381 0.029916 14 1 0 1.207141 -2.440007 0.030078 15 6 0 -0.292478 0.705732 -1.098645 16 1 0 0.064627 1.348792 -1.906479 17 6 0 -0.291674 -0.704406 -1.099470 18 1 0 0.067360 -1.345117 -1.908356 19 6 0 -1.426881 1.139114 -0.238358 20 6 0 -1.424509 -1.140387 -0.238338 21 8 0 -2.078936 -0.000724 0.272581 22 8 0 -1.882703 -2.220031 0.099626 23 8 0 -1.888944 2.217634 0.097855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202330 0.8806458 0.6752445 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5469945071 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=899243. SCF Done: E(RAM1) = -0.504162431328E-01 A.U. after 13 cycles Convg = 0.5409D-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 -0.000089396 0.000169067 -0.000124074 2 6 -0.000374684 -0.000307965 0.000772887 3 6 0.000341272 0.000078242 -0.000005340 4 6 -0.000130690 -0.000338551 -0.000004802 5 1 0.000007039 -0.000001986 0.000018108 6 1 0.000036905 0.000006926 0.000080454 7 6 0.000213063 0.000307828 -0.000550406 8 1 0.000056498 0.000007965 0.000038756 9 1 0.000043521 -0.000034141 -0.000046445 10 6 -0.000054327 0.000073206 0.000026047 11 1 -0.000003775 0.000010415 0.000017003 12 1 -0.000017636 -0.000000175 0.000012643 13 1 0.000071500 0.000006446 0.000003251 14 1 0.000025930 -0.000069485 -0.000122575 15 6 -0.000058931 0.000217279 -0.000010583 16 1 -0.000068693 -0.000056637 0.000007701 17 6 -0.000016609 -0.000023089 -0.000124580 18 1 0.000082974 -0.000021694 0.000071712 19 6 -0.000292750 0.000225715 0.000032777 20 6 0.000074833 0.000084933 -0.000079881 21 8 0.000235160 -0.000677742 -0.000042911 22 8 -0.000053773 0.000226128 0.000043479 23 8 -0.000027431 0.000117316 -0.000013220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772887 RMS 0.000189102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000647333 RMS 0.000084476 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07683 -0.00425 0.00483 0.00680 0.00863 Eigenvalues --- 0.00995 0.01165 0.01461 0.01781 0.02055 Eigenvalues --- 0.02134 0.02630 0.02749 0.02926 0.03134 Eigenvalues --- 0.03332 0.03533 0.03618 0.03753 0.03833 Eigenvalues --- 0.03915 0.04193 0.04295 0.04571 0.05991 Eigenvalues --- 0.06101 0.06579 0.06673 0.07328 0.08120 Eigenvalues --- 0.09039 0.09577 0.10008 0.10397 0.11718 Eigenvalues --- 0.12710 0.13301 0.15225 0.16273 0.22259 Eigenvalues --- 0.25519 0.28502 0.30396 0.30907 0.32976 Eigenvalues --- 0.34469 0.35987 0.39059 0.39514 0.39900 Eigenvalues --- 0.40132 0.40233 0.40549 0.40661 0.40899 Eigenvalues --- 0.42504 0.44432 0.45726 0.48196 0.51876 Eigenvalues --- 0.66740 0.95311 0.96708 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.60882 0.53665 -0.15186 -0.15142 0.13201 D4 D30 D82 D29 D69 1 0.12014 -0.11672 -0.11537 -0.11417 0.11227 RFO step: Lambda0=2.223419343D-07 Lambda=-4.25496865D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08282778 RMS(Int)= 0.00269379 Iteration 2 RMS(Cart)= 0.00339074 RMS(Int)= 0.00110723 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00110722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63559 -0.00001 0.00000 -0.00734 -0.00760 2.62799 R2 2.63958 -0.00013 0.00000 -0.00369 -0.00424 2.63535 R3 2.07764 0.00001 0.00000 0.00062 0.00062 2.07826 R4 2.81347 0.00065 0.00000 0.05152 0.05190 2.86537 R5 2.08296 0.00005 0.00000 -0.00142 -0.00142 2.08154 R6 4.09705 0.00004 0.00000 0.06520 0.06511 4.16216 R7 2.63469 0.00027 0.00000 0.02148 0.02122 2.65591 R8 2.81538 -0.00006 0.00000 -0.00132 -0.00084 2.81454 R9 2.08291 0.00000 0.00000 0.00095 0.00095 2.08386 R10 4.10420 -0.00020 0.00000 -0.06688 -0.06710 4.03709 R11 2.07769 0.00001 0.00000 -0.00059 -0.00059 2.07710 R12 2.12397 0.00005 0.00000 -0.00049 -0.00049 2.12348 R13 2.12822 0.00004 0.00000 -0.00215 -0.00215 2.12607 R14 2.87643 0.00000 0.00000 0.00051 0.00161 2.87804 R15 2.12406 0.00000 0.00000 -0.00060 -0.00060 2.12346 R16 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R17 2.06460 0.00002 0.00000 0.00152 0.00152 2.06612 R18 2.66478 0.00008 0.00000 0.00586 0.00536 2.67014 R19 2.81232 -0.00003 0.00000 -0.00602 -0.00591 2.80641 R20 2.06466 0.00003 0.00000 0.00024 0.00024 2.06490 R21 2.81242 -0.00001 0.00000 -0.00083 -0.00091 2.81151 R22 2.66275 0.00045 0.00000 0.03678 0.03679 2.69953 R23 2.30651 0.00011 0.00000 -0.00172 -0.00172 2.30479 R24 2.66454 -0.00030 0.00000 -0.02068 -0.02078 2.64376 R25 2.30654 -0.00021 0.00000 0.00071 0.00071 2.30726 A1 2.06125 -0.00001 0.00000 0.00643 0.00622 2.06747 A2 2.10795 -0.00001 0.00000 -0.00601 -0.00587 2.10208 A3 2.10153 0.00001 0.00000 -0.00136 -0.00144 2.10009 A4 2.08870 -0.00002 0.00000 0.00153 0.00203 2.09073 A5 2.10180 0.00005 0.00000 0.00056 -0.00065 2.10115 A6 1.61820 0.00006 0.00000 0.03000 0.02949 1.64769 A7 2.02333 -0.00004 0.00000 -0.00265 -0.00171 2.02162 A8 1.74438 -0.00010 0.00000 -0.05815 -0.05999 1.68439 A9 1.70071 0.00006 0.00000 0.02863 0.03011 1.73082 A10 2.08940 0.00003 0.00000 -0.00901 -0.00875 2.08065 A11 2.10232 0.00003 0.00000 0.01206 0.01126 2.11358 A12 1.61865 0.00000 0.00000 -0.01943 -0.01961 1.59904 A13 2.02246 -0.00006 0.00000 -0.01351 -0.01315 2.00931 A14 1.73971 0.00005 0.00000 0.06408 0.06214 1.80185 A15 1.70406 -0.00005 0.00000 -0.01627 -0.01423 1.68983 A16 2.06156 0.00005 0.00000 -0.00412 -0.00443 2.05713 A17 2.10145 -0.00004 0.00000 0.00275 0.00263 2.10408 A18 2.10789 -0.00002 0.00000 -0.00205 -0.00201 2.10588 A19 1.92466 0.00002 0.00000 -0.00838 -0.00813 1.91653 A20 1.87272 0.00003 0.00000 0.00854 0.00896 1.88168 A21 1.98145 -0.00009 0.00000 -0.00627 -0.00743 1.97402 A22 1.85525 -0.00002 0.00000 -0.00677 -0.00692 1.84832 A23 1.92025 0.00003 0.00000 0.00019 -0.00006 1.92020 A24 1.90453 0.00004 0.00000 0.01315 0.01398 1.91852 A25 1.98115 0.00003 0.00000 0.00169 0.00045 1.98161 A26 1.92428 -0.00004 0.00000 0.00149 0.00201 1.92629 A27 1.87326 0.00000 0.00000 -0.01324 -0.01299 1.86027 A28 1.92041 0.00001 0.00000 -0.00192 -0.00220 1.91821 A29 1.90501 -0.00002 0.00000 0.00233 0.00333 1.90834 A30 1.85477 0.00001 0.00000 0.01003 0.00984 1.86461 A31 1.56337 0.00003 0.00000 0.03051 0.03284 1.59621 A32 1.87488 0.00003 0.00000 0.01353 0.00843 1.88331 A33 1.74103 -0.00009 0.00000 -0.07719 -0.07491 1.66612 A34 2.19935 -0.00005 0.00000 -0.01358 -0.01325 2.18610 A35 2.10038 0.00005 0.00000 0.01844 0.01834 2.11872 A36 1.86709 0.00001 0.00000 0.00822 0.00806 1.87515 A37 1.87548 -0.00002 0.00000 -0.01240 -0.01724 1.85824 A38 1.56476 0.00002 0.00000 -0.02212 -0.02005 1.54471 A39 1.73710 0.00001 0.00000 0.06466 0.06680 1.80390 A40 2.19820 0.00000 0.00000 0.00376 0.00435 2.20255 A41 1.86729 0.00001 0.00000 -0.00534 -0.00524 1.86205 A42 2.10217 -0.00002 0.00000 -0.01048 -0.01112 2.09105 A43 1.90369 -0.00012 0.00000 -0.01164 -0.01168 1.89201 A44 2.35339 0.00000 0.00000 0.00259 0.00258 2.35598 A45 2.02609 0.00012 0.00000 0.00909 0.00906 2.03515 A46 1.90304 0.00008 0.00000 0.01019 0.00991 1.91295 A47 2.35332 0.00007 0.00000 0.00341 0.00354 2.35686 A48 2.02682 -0.00015 0.00000 -0.01359 -0.01349 2.01333 A49 1.88353 0.00001 0.00000 -0.00089 -0.00127 1.88226 D1 -0.60038 0.00001 0.00000 0.01246 0.01231 -0.58808 D2 2.94843 0.00003 0.00000 0.01461 0.01363 2.96206 D3 1.19841 -0.00008 0.00000 -0.03713 -0.03968 1.15873 D4 2.70945 0.00004 0.00000 0.01884 0.01957 2.72902 D5 -0.02492 0.00006 0.00000 0.02098 0.02089 -0.00403 D6 -1.77494 -0.00005 0.00000 -0.03076 -0.03243 -1.80736 D7 -0.00088 0.00003 0.00000 -0.00286 -0.00296 -0.00384 D8 -2.97604 0.00006 0.00000 0.02035 0.02115 -2.95489 D9 2.97312 -0.00001 0.00000 -0.00968 -0.01065 2.96247 D10 -0.00205 0.00003 0.00000 0.01353 0.01346 0.01141 D11 2.74123 -0.00002 0.00000 -0.05541 -0.05592 2.68531 D12 -1.52845 -0.00001 0.00000 -0.06304 -0.06342 -1.59187 D13 0.57732 0.00000 0.00000 -0.04454 -0.04428 0.53304 D14 -0.78988 -0.00002 0.00000 -0.05679 -0.05700 -0.84688 D15 1.22363 -0.00002 0.00000 -0.06442 -0.06450 1.15913 D16 -2.95379 0.00000 0.00000 -0.04592 -0.04536 -2.99915 D17 1.01453 -0.00001 0.00000 -0.05612 -0.05504 0.95949 D18 3.02804 -0.00001 0.00000 -0.06375 -0.06253 2.96550 D19 -1.14938 0.00000 0.00000 -0.04525 -0.04339 -1.19278 D20 -1.03890 0.00005 0.00000 0.14098 0.14015 -0.89875 D21 1.19238 0.00005 0.00000 0.13339 0.13361 1.32599 D22 -2.98156 0.00003 0.00000 0.12450 0.12443 -2.85713 D23 1.06882 0.00002 0.00000 0.14025 0.13878 1.20760 D24 -2.98308 0.00002 0.00000 0.13265 0.13224 -2.85084 D25 -0.87384 0.00001 0.00000 0.12377 0.12306 -0.75078 D26 3.12959 -0.00002 0.00000 0.13112 0.12977 -3.02383 D27 -0.92232 -0.00002 0.00000 0.12353 0.12323 -0.79909 D28 1.18693 -0.00004 0.00000 0.11464 0.11404 1.30097 D29 0.59921 0.00004 0.00000 0.03188 0.03198 0.63119 D30 -2.70944 0.00000 0.00000 0.00906 0.00830 -2.70114 D31 -2.94884 0.00003 0.00000 -0.00065 0.00002 -2.94882 D32 0.02569 -0.00001 0.00000 -0.02347 -0.02366 0.00203 D33 -1.19455 -0.00002 0.00000 -0.02959 -0.02706 -1.22160 D34 1.77998 -0.00006 0.00000 -0.05241 -0.05073 1.72924 D35 -0.57071 0.00000 0.00000 -0.06072 -0.06100 -0.63171 D36 -2.73431 0.00000 0.00000 -0.06060 -0.05999 -2.79430 D37 1.53584 0.00001 0.00000 -0.06590 -0.06546 1.47038 D38 2.95938 -0.00001 0.00000 -0.03537 -0.03636 2.92302 D39 0.79578 -0.00002 0.00000 -0.03524 -0.03536 0.76043 D40 -1.21725 -0.00001 0.00000 -0.04055 -0.04083 -1.25808 D41 1.15390 0.00004 0.00000 -0.04731 -0.04927 1.10463 D42 -1.00970 0.00003 0.00000 -0.04719 -0.04826 -1.05796 D43 -3.02274 0.00004 0.00000 -0.05249 -0.05373 -3.07647 D44 -1.19812 0.00001 0.00000 0.13356 0.13347 -1.06464 D45 1.03371 -0.00003 0.00000 0.13410 0.13482 1.16854 D46 2.97755 -0.00004 0.00000 0.11603 0.11643 3.09398 D47 2.97726 -0.00002 0.00000 0.13714 0.13736 3.11463 D48 -1.07409 -0.00006 0.00000 0.13768 0.13871 -0.93538 D49 0.86975 -0.00007 0.00000 0.11961 0.12032 0.99006 D50 0.91765 0.00003 0.00000 0.13999 0.13980 1.05745 D51 -3.13371 0.00000 0.00000 0.14053 0.14115 -2.99256 D52 -1.18987 -0.00001 0.00000 0.12246 0.12275 -1.06712 D53 -0.00441 0.00002 0.00000 0.06530 0.06512 0.06071 D54 2.16129 0.00000 0.00000 0.06702 0.06640 2.22769 D55 -2.09297 0.00001 0.00000 0.07937 0.07897 -2.01400 D56 -2.17071 0.00004 0.00000 0.08079 0.08118 -2.08953 D57 -0.00502 0.00002 0.00000 0.08251 0.08246 0.07744 D58 2.02391 0.00003 0.00000 0.09486 0.09503 2.11895 D59 2.08333 0.00003 0.00000 0.08125 0.08146 2.16479 D60 -2.03416 0.00000 0.00000 0.08297 0.08274 -1.95142 D61 -0.00523 0.00002 0.00000 0.09533 0.09532 0.09008 D62 0.00288 -0.00008 0.00000 -0.15732 -0.15699 -0.15411 D63 -1.78996 -0.00009 0.00000 -0.11969 -0.11862 -1.90858 D64 1.85489 -0.00006 0.00000 -0.09185 -0.09119 1.76370 D65 1.79394 -0.00003 0.00000 -0.11236 -0.11311 1.68083 D66 0.00110 -0.00005 0.00000 -0.07473 -0.07474 -0.07364 D67 -2.63723 -0.00002 0.00000 -0.04689 -0.04730 -2.68454 D68 -1.85322 0.00001 0.00000 -0.07942 -0.07951 -1.93274 D69 2.63712 0.00000 0.00000 -0.04179 -0.04114 2.59598 D70 -0.00121 0.00002 0.00000 -0.01395 -0.01371 -0.01493 D71 -1.93998 -0.00001 0.00000 0.00472 0.00824 -1.93174 D72 1.20484 -0.00001 0.00000 -0.00846 -0.00571 1.19913 D73 2.68039 0.00000 0.00000 0.01111 0.01188 2.69228 D74 -0.45797 0.00000 0.00000 -0.00206 -0.00207 -0.46004 D75 0.00997 -0.00001 0.00000 -0.00867 -0.00931 0.00066 D76 -3.12839 -0.00001 0.00000 -0.02185 -0.02327 3.13152 D77 1.94120 -0.00004 0.00000 0.04244 0.03924 1.98044 D78 -1.20187 -0.00004 0.00000 0.05367 0.05097 -1.15089 D79 -0.00791 -0.00003 0.00000 0.03197 0.03275 0.02485 D80 3.13221 -0.00003 0.00000 0.04320 0.04449 -3.10648 D81 -2.67951 -0.00001 0.00000 0.05315 0.05287 -2.62664 D82 0.46061 -0.00001 0.00000 0.06437 0.06460 0.52522 D83 -0.01491 -0.00001 0.00000 0.02876 0.02981 0.01490 D84 3.12413 -0.00001 0.00000 0.03916 0.04084 -3.11821 D85 0.01415 0.00003 0.00000 -0.03735 -0.03855 -0.02441 D86 -3.12628 0.00002 0.00000 -0.04623 -0.04774 3.10916 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.305188 0.001800 NO RMS Displacement 0.082785 0.001200 NO Predicted change in Energy=-1.352283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530998 1.443484 0.742894 2 6 0 -0.302284 1.007909 0.258637 3 6 0 -0.875876 3.655193 0.086064 4 6 0 -1.835756 2.801590 0.656398 5 1 0 -2.170799 0.766979 1.328120 6 1 0 -2.710750 3.212337 1.179663 7 6 0 0.317750 1.690175 -0.945189 8 1 0 1.435079 1.574630 -0.914839 9 1 0 -0.024016 1.141194 -1.865837 10 6 0 -0.051277 3.163862 -1.052760 11 1 0 0.879444 3.784606 -1.158148 12 1 0 -0.660554 3.328648 -1.985436 13 1 0 -0.977430 4.751256 0.151996 14 1 0 0.043887 -0.018239 0.459873 15 6 0 0.421258 3.419024 1.767019 16 1 0 -0.328948 3.841884 2.440652 17 6 0 0.870371 2.079434 1.784357 18 1 0 0.580902 1.311061 2.505329 19 6 0 1.521158 4.250056 1.214669 20 6 0 2.246941 2.083010 1.219949 21 8 0 2.621797 3.393601 0.905179 22 8 0 3.081860 1.226904 0.973559 23 8 0 1.668563 5.436927 0.975646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390672 0.000000 3 C 2.398389 2.714204 0.000000 4 C 1.394565 2.393124 1.405450 0.000000 5 H 1.099770 2.166377 3.400193 2.168665 0.000000 6 H 2.170581 3.392418 2.181478 1.099152 2.508657 7 C 2.515621 1.516287 2.519825 2.904808 3.494724 8 H 3.400425 2.171785 3.266660 3.830480 4.322675 9 H 3.027846 2.146762 3.294810 3.521503 3.866532 10 C 2.893726 2.535922 1.489393 2.497364 3.988234 11 H 3.860705 3.333738 2.155448 3.410456 4.958990 12 H 3.428601 3.248084 2.108105 2.939077 4.452262 13 H 3.405430 3.805238 1.102730 2.189141 4.322251 14 H 2.167256 1.101504 3.805234 3.394572 2.505046 15 C 2.960218 2.934655 2.136338 2.590137 3.734264 16 H 3.174843 3.576774 2.424473 2.556608 3.753023 17 C 2.693631 2.202522 2.901136 3.019424 3.343561 18 H 2.753876 2.433011 3.670150 3.388283 3.041991 19 C 4.173137 3.840631 2.715397 3.698458 5.076932 20 C 3.861269 2.928909 3.675520 4.183583 4.610864 21 O 4.590751 3.828810 3.601818 4.503570 5.481514 22 O 4.623697 3.465761 4.727358 5.173314 5.284664 23 O 5.122397 4.900463 3.231114 4.396268 6.055853 6 7 8 9 10 6 H 0.000000 7 C 4.000473 0.000000 8 H 4.925132 1.123698 0.000000 9 H 4.558864 1.125067 1.794777 0.000000 10 C 3.472587 1.522992 2.180352 2.180143 0.000000 11 H 4.322308 2.178874 2.291708 2.881786 1.123687 12 H 3.772888 2.173427 2.935036 2.281325 1.126169 13 H 2.535502 3.500217 4.129079 4.244195 2.197502 14 H 4.306129 2.228874 2.522396 2.599581 3.524611 15 C 3.193302 3.218027 3.409103 4.310965 2.870462 16 H 2.767563 4.063495 4.417189 5.092402 3.569418 17 C 3.804412 2.811998 2.803459 3.873517 3.174059 18 H 4.025819 3.481242 3.535058 4.416092 4.061098 19 C 4.357423 3.558956 3.420543 4.641347 2.965401 20 C 5.084851 2.926418 2.339849 3.945420 3.408117 21 O 5.342682 3.410888 2.833624 4.444344 3.321390 22 O 6.126888 3.396546 2.529594 4.209036 4.204084 23 O 4.916178 4.421815 4.306482 5.421455 3.498444 11 12 13 14 15 11 H 0.000000 12 H 1.806625 0.000000 13 H 2.469589 2.587052 0.000000 14 H 4.216371 4.204454 4.887326 0.000000 15 C 2.983318 3.906328 2.517830 3.696730 0.000000 16 H 3.796690 4.468068 2.546652 4.354658 1.093344 17 C 3.400887 4.256243 3.635602 2.614874 1.412977 18 H 4.430419 5.077286 4.449889 2.497861 2.239218 19 C 2.501740 3.981147 2.761054 4.579344 1.485088 20 C 3.228131 4.503292 4.319332 3.137899 2.327518 21 O 2.728736 4.374208 3.919814 4.299369 2.363426 22 O 3.992074 5.213314 5.438185 3.323182 3.537481 23 O 2.811752 4.317132 2.854790 5.715280 2.500795 16 17 18 19 20 16 H 0.000000 17 C 2.230542 0.000000 18 H 2.690182 1.092698 0.000000 19 C 2.256664 2.336593 3.344783 0.000000 20 C 3.349472 1.487789 2.241381 2.285362 0.000000 21 O 3.356416 2.359551 3.326064 1.428532 1.399017 22 O 4.541376 2.504973 2.933972 3.410773 1.220948 23 O 2.946261 3.544557 4.532737 1.219640 3.412179 21 22 23 21 O 0.000000 22 O 2.216058 0.000000 23 O 2.255836 4.440912 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 2.371259 -0.508647 -0.713835 2 6 0 1.502010 -1.329768 -0.003812 3 6 0 1.226420 1.356812 0.266816 4 6 0 2.238996 0.873103 -0.579354 5 1 0 3.030557 -0.930812 -1.486231 6 1 0 2.782588 1.554277 -1.249163 7 6 0 1.009442 -0.900905 1.364610 8 1 0 0.015161 -1.378797 1.578442 9 1 0 1.721318 -1.313994 2.131660 10 6 0 0.904378 0.610983 1.515142 11 1 0 -0.120406 0.888507 1.883204 12 1 0 1.636958 0.959832 2.296094 13 1 0 0.954362 2.425412 0.276447 14 1 0 1.462704 -2.410911 -0.210927 15 6 0 -0.295634 0.719740 -1.090178 16 1 0 0.093197 1.372407 -1.876460 17 6 0 -0.284705 -0.692808 -1.123202 18 1 0 0.049859 -1.316253 -1.955892 19 6 0 -1.433683 1.136045 -0.231680 20 6 0 -1.409785 -1.148974 -0.263189 21 8 0 -2.094058 -0.038516 0.242677 22 8 0 -1.842165 -2.234891 0.089722 23 8 0 -1.888587 2.205513 0.138216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167394 0.8830048 0.6766962 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.4720049399 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=899243. SCF Done: E(RAM1) = -0.480763826504E-01 A.U. after 16 cycles Convg = 0.2378D-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 -0.000377863 0.000624481 0.001208541 2 6 0.012065761 0.009264350 -0.015683363 3 6 -0.007502528 -0.004755538 0.003800916 4 6 0.006043637 0.005936871 -0.002894153 5 1 -0.000562029 -0.000031657 -0.000227759 6 1 -0.000298714 0.000142414 -0.000737030 7 6 -0.007165013 -0.007156735 0.013648521 8 1 -0.000708514 -0.000600871 -0.000462697 9 1 -0.001332064 0.000705465 0.001233252 10 6 0.000031759 -0.003730604 0.001051746 11 1 0.000023609 -0.000041056 0.000448635 12 1 0.000870813 -0.000151009 -0.000664903 13 1 -0.001762840 -0.000101262 0.000567273 14 1 0.001240114 0.001304546 0.000004774 15 6 -0.000334670 -0.002339608 -0.001889922 16 1 0.001538452 0.001062115 0.000682121 17 6 -0.002437940 -0.000213710 -0.000105532 18 1 -0.001246138 0.000167902 -0.000982562 19 6 0.009639242 -0.007376506 -0.001350377 20 6 -0.001199337 -0.003883498 0.000965807 21 8 -0.009755553 0.017675683 0.000151330 22 8 0.001349753 -0.003957010 0.001138549 23 8 0.001880062 -0.002544763 0.000096832 ------------------------------------------------------------------- Cartesian Forces: Max 0.017675683 RMS 0.004808535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018779249 RMS 0.002302470 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 25 27 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 --- -0.07700 -0.00261 0.00331 0.00468 0.00770 Eigenvalues --- 0.00972 0.01134 0.01385 0.01787 0.02045 Eigenvalues --- 0.02200 0.02633 0.02739 0.02934 0.03119 Eigenvalues --- 0.03313 0.03530 0.03605 0.03746 0.03832 Eigenvalues --- 0.03890 0.04154 0.04269 0.04571 0.05947 Eigenvalues --- 0.06104 0.06585 0.06677 0.07344 0.08127 Eigenvalues --- 0.09061 0.09577 0.09942 0.10426 0.11730 Eigenvalues --- 0.12552 0.13307 0.15214 0.16341 0.22221 Eigenvalues --- 0.26867 0.29314 0.30676 0.31096 0.33139 Eigenvalues --- 0.34742 0.35957 0.39109 0.39526 0.39901 Eigenvalues --- 0.40135 0.40269 0.40570 0.40669 0.40932 Eigenvalues --- 0.42524 0.44493 0.45705 0.48501 0.52097 Eigenvalues --- 0.66508 0.95378 0.96855 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.61024 0.53319 -0.15312 -0.14720 0.13880 D82 D69 R1 D4 D29 1 -0.13057 0.11683 -0.11628 0.11592 -0.11377 RFO step: Lambda0=2.063761238D-05 Lambda=-4.10687948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07282068 RMS(Int)= 0.00407196 Iteration 2 RMS(Cart)= 0.00516478 RMS(Int)= 0.00110437 Iteration 3 RMS(Cart)= 0.00003529 RMS(Int)= 0.00110380 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00110380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 0.00194 0.00000 0.00201 0.00230 2.63029 R2 2.63535 -0.00011 0.00000 0.00569 0.00627 2.64162 R3 2.07826 0.00023 0.00000 0.00079 0.00079 2.07906 R4 2.86537 -0.01878 0.00000 -0.10371 -0.10406 2.76131 R5 2.08154 -0.00082 0.00000 0.00419 0.00419 2.08573 R6 4.16216 -0.00293 0.00000 -0.05886 -0.05933 4.10284 R7 2.65591 -0.00977 0.00000 -0.04077 -0.04052 2.61539 R8 2.81454 0.00007 0.00000 0.00058 0.00130 2.81584 R9 2.08386 0.00010 0.00000 0.00055 0.00055 2.08441 R10 4.03709 0.00073 0.00000 0.13007 0.12994 4.16704 R11 2.07710 -0.00006 0.00000 0.00096 0.00096 2.07805 R12 2.12348 -0.00066 0.00000 0.00565 0.00565 2.12913 R13 2.12607 -0.00095 0.00000 0.00056 0.00056 2.12663 R14 2.87804 -0.00186 0.00000 -0.00584 -0.00545 2.87259 R15 2.12346 -0.00005 0.00000 0.00150 0.00150 2.12496 R16 2.12815 0.00006 0.00000 -0.00039 -0.00039 2.12776 R17 2.06612 -0.00022 0.00000 -0.00230 -0.00230 2.06383 R18 2.67014 -0.00202 0.00000 -0.01551 -0.01648 2.65366 R19 2.80641 0.00151 0.00000 0.01152 0.01114 2.81755 R20 2.06490 -0.00044 0.00000 0.00196 0.00196 2.06686 R21 2.81151 -0.00045 0.00000 0.00910 0.00947 2.82099 R22 2.69953 -0.01360 0.00000 -0.07514 -0.07511 2.62442 R23 2.30479 -0.00227 0.00000 0.00109 0.00109 2.30588 R24 2.64376 0.00739 0.00000 0.04488 0.04480 2.68856 R25 2.30726 0.00347 0.00000 0.00169 0.00169 2.30895 A1 2.06747 0.00012 0.00000 0.00361 0.00334 2.07081 A2 2.10208 0.00038 0.00000 -0.00049 -0.00048 2.10160 A3 2.10009 -0.00042 0.00000 -0.00506 -0.00490 2.09519 A4 2.09073 0.00021 0.00000 0.03347 0.03304 2.12377 A5 2.10115 0.00050 0.00000 -0.03468 -0.03515 2.06600 A6 1.64769 -0.00123 0.00000 -0.02693 -0.02752 1.62017 A7 2.02162 -0.00073 0.00000 0.01026 0.01087 2.03250 A8 1.68439 0.00209 0.00000 0.02119 0.02088 1.70527 A9 1.73082 -0.00071 0.00000 -0.01542 -0.01561 1.71521 A10 2.08065 -0.00109 0.00000 -0.00115 -0.00183 2.07882 A11 2.11358 -0.00071 0.00000 -0.01715 -0.01699 2.09659 A12 1.59904 0.00148 0.00000 -0.00591 -0.00640 1.59264 A13 2.00931 0.00174 0.00000 0.01593 0.01646 2.02577 A14 1.80185 -0.00179 0.00000 -0.03909 -0.03915 1.76270 A15 1.68983 0.00029 0.00000 0.04859 0.04918 1.73901 A16 2.05713 -0.00078 0.00000 -0.00832 -0.00860 2.04853 A17 2.10408 0.00078 0.00000 -0.00157 -0.00155 2.10253 A18 2.10588 0.00008 0.00000 0.01003 0.01026 2.11614 A19 1.91653 -0.00087 0.00000 0.00698 0.00753 1.92406 A20 1.88168 -0.00051 0.00000 0.02177 0.02195 1.90363 A21 1.97402 0.00148 0.00000 -0.00092 -0.00217 1.97185 A22 1.84832 0.00049 0.00000 -0.01383 -0.01417 1.83415 A23 1.92020 0.00009 0.00000 -0.00997 -0.00989 1.91031 A24 1.91852 -0.00077 0.00000 -0.00431 -0.00373 1.91478 A25 1.98161 0.00006 0.00000 0.00817 0.00800 1.98960 A26 1.92629 0.00016 0.00000 -0.01235 -0.01246 1.91383 A27 1.86027 0.00025 0.00000 0.00348 0.00370 1.86397 A28 1.91821 -0.00017 0.00000 0.00027 0.00044 1.91865 A29 1.90834 -0.00022 0.00000 -0.00404 -0.00411 1.90424 A30 1.86461 -0.00008 0.00000 0.00445 0.00443 1.86904 A31 1.59621 -0.00055 0.00000 -0.05212 -0.05095 1.54527 A32 1.88331 -0.00110 0.00000 -0.00963 -0.01213 1.87118 A33 1.66612 0.00242 0.00000 0.05236 0.05537 1.72149 A34 2.18610 0.00098 0.00000 0.02806 0.02871 2.21481 A35 2.11872 -0.00043 0.00000 -0.01591 -0.01509 2.10364 A36 1.87515 -0.00084 0.00000 -0.00477 -0.00670 1.86845 A37 1.85824 0.00069 0.00000 0.01435 0.01288 1.87113 A38 1.54471 0.00021 0.00000 0.04957 0.04982 1.59453 A39 1.80390 -0.00063 0.00000 -0.02253 -0.02190 1.78200 A40 2.20255 -0.00010 0.00000 0.00150 0.00070 2.20325 A41 1.86205 -0.00024 0.00000 0.00084 -0.00049 1.86156 A42 2.09105 0.00017 0.00000 -0.02830 -0.02715 2.06390 A43 1.89201 0.00300 0.00000 0.01679 0.01188 1.90390 A44 2.35598 0.00100 0.00000 0.00548 0.00729 2.36327 A45 2.03515 -0.00400 0.00000 -0.02274 -0.02086 2.01430 A46 1.91295 -0.00222 0.00000 -0.01912 -0.02287 1.89008 A47 2.35686 -0.00158 0.00000 -0.01059 -0.00934 2.34753 A48 2.01333 0.00380 0.00000 0.02926 0.03033 2.04366 A49 1.88226 0.00032 0.00000 0.00274 -0.00347 1.87880 D1 -0.58808 -0.00063 0.00000 0.04103 0.04143 -0.54665 D2 2.96206 -0.00038 0.00000 0.01327 0.01387 2.97592 D3 1.15873 0.00112 0.00000 0.05574 0.05478 1.21351 D4 2.72902 -0.00108 0.00000 0.05399 0.05460 2.78361 D5 -0.00403 -0.00083 0.00000 0.02622 0.02704 0.02300 D6 -1.80736 0.00066 0.00000 0.06870 0.06795 -1.73941 D7 -0.00384 -0.00049 0.00000 -0.00065 -0.00017 -0.00401 D8 -2.95489 -0.00098 0.00000 -0.00250 -0.00193 -2.95681 D9 2.96247 0.00004 0.00000 -0.01312 -0.01284 2.94963 D10 0.01141 -0.00044 0.00000 -0.01497 -0.01459 -0.00318 D11 2.68531 0.00033 0.00000 -0.08719 -0.08750 2.59781 D12 -1.59187 0.00018 0.00000 -0.08803 -0.08813 -1.67999 D13 0.53304 -0.00019 0.00000 -0.07880 -0.07872 0.45432 D14 -0.84688 0.00036 0.00000 -0.07120 -0.07099 -0.91787 D15 1.15913 0.00021 0.00000 -0.07203 -0.07162 1.08751 D16 -2.99915 -0.00017 0.00000 -0.06281 -0.06221 -3.06136 D17 0.95949 0.00048 0.00000 -0.07518 -0.07499 0.88451 D18 2.96550 0.00033 0.00000 -0.07602 -0.07561 2.88989 D19 -1.19278 -0.00004 0.00000 -0.06680 -0.06620 -1.25898 D20 -0.89875 -0.00044 0.00000 -0.08908 -0.08970 -0.98844 D21 1.32599 -0.00033 0.00000 -0.06723 -0.06678 1.25921 D22 -2.85713 -0.00017 0.00000 -0.08605 -0.08471 -2.94184 D23 1.20760 -0.00012 0.00000 -0.05645 -0.05798 1.14962 D24 -2.85084 -0.00001 0.00000 -0.03460 -0.03506 -2.88591 D25 -0.75078 0.00015 0.00000 -0.05342 -0.05299 -0.80377 D26 -3.02383 -0.00052 0.00000 -0.04399 -0.04518 -3.06901 D27 -0.79909 -0.00041 0.00000 -0.02215 -0.02227 -0.82136 D28 1.30097 -0.00025 0.00000 -0.04096 -0.04019 1.26078 D29 0.63119 -0.00116 0.00000 -0.02966 -0.02939 0.60180 D30 -2.70114 -0.00060 0.00000 -0.02914 -0.02900 -2.73014 D31 -2.94882 -0.00090 0.00000 -0.03185 -0.03136 -2.98018 D32 0.00203 -0.00034 0.00000 -0.03132 -0.03096 -0.02893 D33 -1.22160 0.00026 0.00000 0.01945 0.02000 -1.20160 D34 1.72924 0.00082 0.00000 0.01998 0.02040 1.74964 D35 -0.63171 -0.00030 0.00000 -0.01714 -0.01695 -0.64866 D36 -2.79430 -0.00024 0.00000 -0.01398 -0.01376 -2.80806 D37 1.47038 -0.00037 0.00000 -0.01488 -0.01468 1.45570 D38 2.92302 0.00000 0.00000 -0.00728 -0.00712 2.91589 D39 0.76043 0.00006 0.00000 -0.00413 -0.00393 0.75650 D40 -1.25808 -0.00006 0.00000 -0.00503 -0.00485 -1.26293 D41 1.10463 0.00001 0.00000 -0.04827 -0.04845 1.05618 D42 -1.05796 0.00007 0.00000 -0.04511 -0.04526 -1.10322 D43 -3.07647 -0.00005 0.00000 -0.04601 -0.04618 -3.12265 D44 -1.06464 -0.00029 0.00000 -0.07645 -0.07744 -1.14209 D45 1.16854 0.00023 0.00000 -0.07102 -0.07000 1.09854 D46 3.09398 0.00000 0.00000 -0.05839 -0.05897 3.03501 D47 3.11463 0.00072 0.00000 -0.06683 -0.06782 3.04680 D48 -0.93538 0.00124 0.00000 -0.06141 -0.06038 -0.99576 D49 0.99006 0.00101 0.00000 -0.04877 -0.04935 0.94071 D50 1.05745 -0.00075 0.00000 -0.08956 -0.09016 0.96729 D51 -2.99256 -0.00023 0.00000 -0.08414 -0.08271 -3.07528 D52 -1.06712 -0.00046 0.00000 -0.07150 -0.07169 -1.13880 D53 0.06071 -0.00043 0.00000 0.06031 0.06057 0.12128 D54 2.22769 -0.00031 0.00000 0.05028 0.05038 2.27807 D55 -2.01400 -0.00064 0.00000 0.05346 0.05359 -1.96041 D56 -2.08953 -0.00043 0.00000 0.05934 0.05969 -2.02984 D57 0.07744 -0.00031 0.00000 0.04931 0.04950 0.12695 D58 2.11895 -0.00064 0.00000 0.05249 0.05271 2.17166 D59 2.16479 -0.00063 0.00000 0.08446 0.08455 2.24934 D60 -1.95142 -0.00051 0.00000 0.07443 0.07436 -1.87706 D61 0.09008 -0.00083 0.00000 0.07761 0.07757 0.16765 D62 -0.15411 0.00251 0.00000 0.10052 0.10035 -0.05376 D63 -1.90858 0.00172 0.00000 0.02326 0.02331 -1.88527 D64 1.76370 0.00200 0.00000 0.08161 0.08091 1.84461 D65 1.68083 0.00140 0.00000 0.03792 0.03669 1.71753 D66 -0.07364 0.00060 0.00000 -0.03933 -0.04035 -0.11398 D67 -2.68454 0.00088 0.00000 0.01901 0.01725 -2.66729 D68 -1.93274 0.00057 0.00000 0.04748 0.04576 -1.88698 D69 2.59598 -0.00023 0.00000 -0.02978 -0.03128 2.56470 D70 -0.01493 0.00005 0.00000 0.02857 0.02632 0.01139 D71 -1.93174 0.00063 0.00000 -0.13806 -0.13742 -2.06916 D72 1.19913 0.00056 0.00000 -0.19642 -0.19514 1.00399 D73 2.69228 -0.00016 0.00000 -0.10664 -0.10866 2.58362 D74 -0.46004 -0.00023 0.00000 -0.16500 -0.16638 -0.62642 D75 0.00066 0.00017 0.00000 -0.12995 -0.13115 -0.13049 D76 3.13152 0.00009 0.00000 -0.18831 -0.18887 2.94265 D77 1.98044 0.00007 0.00000 0.09104 0.08785 2.06828 D78 -1.15089 -0.00028 0.00000 0.15004 0.14854 -1.00235 D79 0.02485 -0.00034 0.00000 0.08424 0.08287 0.10772 D80 -3.10648 -0.00069 0.00000 0.14324 0.14357 -2.96291 D81 -2.62664 0.00000 0.00000 0.12805 0.12579 -2.50085 D82 0.52522 -0.00035 0.00000 0.18705 0.18648 0.71170 D83 0.01490 -0.00036 0.00000 0.18226 0.18284 0.19774 D84 -3.11821 -0.00033 0.00000 0.22828 0.22754 -2.89067 D85 -0.02441 0.00042 0.00000 -0.16570 -0.16545 -0.18986 D86 3.10916 0.00067 0.00000 -0.21203 -0.21426 2.89491 Item Value Threshold Converged? Maximum Force 0.018779 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.338502 0.001800 NO RMS Displacement 0.073678 0.001200 NO Predicted change in Energy=-3.352466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497392 1.448208 0.736180 2 6 0 -0.266110 1.054301 0.220296 3 6 0 -0.949481 3.663861 0.073427 4 6 0 -1.855474 2.797285 0.659682 5 1 0 -2.092770 0.754085 1.347846 6 1 0 -2.733021 3.173040 1.205543 7 6 0 0.341228 1.735461 -0.920901 8 1 0 1.464670 1.701067 -0.842644 9 1 0 0.095546 1.167998 -1.861149 10 6 0 -0.112552 3.179544 -1.060296 11 1 0 0.780329 3.851542 -1.185327 12 1 0 -0.736418 3.281487 -1.992063 13 1 0 -1.113170 4.753488 0.124178 14 1 0 0.082650 0.026770 0.422147 15 6 0 0.448302 3.421497 1.761601 16 1 0 -0.290110 3.903674 2.405807 17 6 0 0.837720 2.072581 1.788245 18 1 0 0.530613 1.325430 2.525612 19 6 0 1.597492 4.197649 1.213893 20 6 0 2.236821 2.020741 1.270279 21 8 0 2.693903 3.355146 1.084307 22 8 0 2.993246 1.121628 0.935143 23 8 0 1.764303 5.339042 0.815989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391889 0.000000 3 C 2.376672 2.701550 0.000000 4 C 1.397885 2.399402 1.384006 0.000000 5 H 1.100189 2.167530 3.376100 2.168996 0.000000 6 H 2.173046 3.397855 2.168780 1.099657 2.506295 7 C 2.491777 1.461221 2.524549 2.907096 3.469100 8 H 3.366071 2.131606 3.243435 3.805526 4.283737 9 H 3.059753 2.115689 3.326260 3.579895 3.906111 10 C 2.853530 2.485992 1.490081 2.478351 3.950097 11 H 3.828344 3.300813 2.147540 3.385701 4.926043 12 H 3.373915 3.174284 2.111363 2.918645 4.402550 13 H 3.383349 3.796147 1.103021 2.159748 4.295603 14 H 2.148403 1.103720 3.796754 3.389469 2.473531 15 C 2.954841 2.913696 2.205102 2.628926 3.707200 16 H 3.205386 3.591094 2.435627 2.592955 3.780050 17 C 2.636177 2.171128 2.943954 3.008678 3.243479 18 H 2.707387 2.454131 3.697588 3.367709 2.931844 19 C 4.167246 3.786936 2.841244 3.767113 5.049169 20 C 3.815416 2.881168 3.779526 4.209836 4.511739 21 O 4.617852 3.847347 3.793605 4.603080 5.454100 22 O 4.506891 3.337504 4.769759 5.137488 5.115952 23 O 5.077757 4.778748 3.274486 4.425805 6.015124 6 7 8 9 10 6 H 0.000000 7 C 4.004923 0.000000 8 H 4.897181 1.126689 0.000000 9 H 4.628778 1.125363 1.787740 0.000000 10 C 3.464235 1.520107 2.172763 2.175084 0.000000 11 H 4.303516 2.177276 2.282608 2.850803 1.124478 12 H 3.771322 2.167696 2.943412 2.275113 1.125961 13 H 2.508204 3.509409 4.110629 4.272968 2.209414 14 H 4.294267 2.188667 2.512558 2.552648 3.489374 15 C 3.239097 3.170174 3.282526 4.281007 2.887249 16 H 2.818205 4.020786 4.299205 5.083264 3.545386 17 C 3.781633 2.774819 2.729957 3.832384 3.200402 18 H 3.975872 3.475981 3.515497 4.411094 4.087804 19 C 4.450083 3.492551 3.237269 4.570614 3.022040 20 C 5.102089 2.911344 2.272191 3.888196 3.506274 21 O 5.431333 3.489888 2.821371 4.495641 3.536432 22 O 6.088641 3.294675 2.415123 4.027166 4.226438 23 O 5.006920 4.245907 4.009453 5.229669 3.421471 11 12 13 14 15 11 H 0.000000 12 H 1.810057 0.000000 13 H 2.472578 2.605226 0.000000 14 H 4.207091 4.134304 4.884735 0.000000 15 C 2.996592 3.938675 2.625557 3.667699 0.000000 16 H 3.747639 4.464030 2.570106 4.370840 1.092130 17 C 3.465562 4.269671 3.709764 2.573266 1.404255 18 H 4.496072 5.083396 4.496720 2.512321 2.232484 19 C 2.558086 4.069968 2.973907 4.507532 1.490984 20 C 3.391637 4.590479 4.472571 3.055438 2.324288 21 O 3.009886 4.608316 4.167855 4.281960 2.346456 22 O 4.104367 5.209982 5.541726 3.151737 3.528339 23 O 2.680695 4.286291 3.016841 5.585992 2.510581 16 17 18 19 20 16 H 0.000000 17 C 2.237473 0.000000 18 H 2.708372 1.093737 0.000000 19 C 2.251692 2.328744 3.332938 0.000000 20 C 3.349662 1.492802 2.229453 2.269548 0.000000 21 O 3.309317 2.363454 3.298019 1.388785 1.422725 22 O 4.547863 2.505671 2.938654 3.389357 1.221843 23 O 2.967897 3.531799 4.533639 1.220218 3.382422 21 22 23 21 O 0.000000 22 O 2.258419 0.000000 23 O 2.207260 4.394438 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 2.301017 -0.663269 -0.690662 2 6 0 1.385506 -1.360139 0.092643 3 6 0 1.376099 1.339506 0.193638 4 6 0 2.300767 0.733664 -0.639079 5 1 0 2.884649 -1.185865 -1.463115 6 1 0 2.883804 1.318517 -1.365206 7 6 0 0.926617 -0.843121 1.379998 8 1 0 -0.131151 -1.176141 1.579130 9 1 0 1.539441 -1.306923 2.202053 10 6 0 1.006436 0.672004 1.473533 11 1 0 0.029523 1.084983 1.847082 12 1 0 1.794412 0.953721 2.226871 13 1 0 1.230731 2.432301 0.157266 14 1 0 1.278905 -2.447049 -0.066921 15 6 0 -0.285771 0.702473 -1.108226 16 1 0 0.115106 1.351078 -1.890119 17 6 0 -0.302298 -0.701678 -1.103827 18 1 0 -0.004942 -1.354345 -1.929578 19 6 0 -1.423103 1.155829 -0.257357 20 6 0 -1.463264 -1.113362 -0.260540 21 8 0 -2.192118 0.055015 0.096969 22 8 0 -1.849117 -2.174526 0.206308 23 8 0 -1.777831 2.219296 0.224450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2307631 0.8800546 0.6783500 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.9237449678 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=899243. SCF Done: E(RAM1) = -0.450313598653E-01 A.U. after 16 cycles Convg = 0.2643D-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 -0.000138976 -0.004947363 0.001385321 2 6 -0.012281514 -0.015572924 0.016175136 3 6 -0.002392645 0.005188569 -0.007717622 4 6 -0.002513145 -0.001630910 0.004974396 5 1 -0.000515909 -0.000291722 -0.001088005 6 1 -0.000299047 -0.000222228 -0.000339441 7 6 0.009268771 0.010169503 -0.015228770 8 1 -0.000220787 -0.000827940 -0.003048329 9 1 -0.001936014 -0.000041650 -0.000545405 10 6 0.002244506 0.004982758 -0.000565683 11 1 -0.000161762 -0.000198643 -0.000292438 12 1 0.000546103 0.000663385 -0.000458666 13 1 0.002743008 -0.000054723 0.001123814 14 1 0.002214519 -0.000167999 0.000031018 15 6 0.000060324 0.004063814 0.000127768 16 1 -0.000060316 -0.000421641 -0.000418672 17 6 0.006243119 0.001747843 0.008410708 18 1 -0.003611373 -0.000832806 -0.002633565 19 6 -0.012024273 0.006107408 0.000222205 20 6 0.002141453 0.001107120 -0.001512270 21 8 0.012338726 -0.023097627 -0.007007099 22 8 0.000031371 0.007239857 0.005563061 23 8 -0.001676139 0.007037921 0.002842539 ------------------------------------------------------------------- Cartesian Forces: Max 0.023097627 RMS 0.006029446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023124301 RMS 0.003025251 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.07760 -0.00090 0.00397 0.00654 0.00848 Eigenvalues --- 0.00975 0.01139 0.01419 0.01787 0.02055 Eigenvalues --- 0.02256 0.02627 0.02767 0.02939 0.03126 Eigenvalues --- 0.03310 0.03534 0.03613 0.03754 0.03852 Eigenvalues --- 0.03894 0.04149 0.04287 0.04577 0.05983 Eigenvalues --- 0.06136 0.06583 0.06674 0.07377 0.08127 Eigenvalues --- 0.09093 0.09556 0.09940 0.10445 0.11730 Eigenvalues --- 0.12580 0.13369 0.15214 0.16396 0.22289 Eigenvalues --- 0.27145 0.29849 0.30868 0.32076 0.33354 Eigenvalues --- 0.34969 0.35933 0.39158 0.39568 0.39901 Eigenvalues --- 0.40137 0.40286 0.40589 0.40700 0.40937 Eigenvalues --- 0.42559 0.44593 0.45739 0.48702 0.52199 Eigenvalues --- 0.66841 0.95456 0.96972 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.61764 0.52917 -0.15278 -0.14792 0.12690 D4 D82 D69 D29 R1 1 0.12007 -0.11598 0.11498 -0.11394 -0.11392 RFO step: Lambda0=1.915280183D-04 Lambda=-7.73145964D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11342421 RMS(Int)= 0.00487076 Iteration 2 RMS(Cart)= 0.00642153 RMS(Int)= 0.00157643 Iteration 3 RMS(Cart)= 0.00001513 RMS(Int)= 0.00157639 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63029 -0.00018 0.00000 0.00313 0.00295 2.63324 R2 2.64162 0.00415 0.00000 0.00172 0.00249 2.64411 R3 2.07906 -0.00014 0.00000 -0.00090 -0.00090 2.07816 R4 2.76131 0.02312 0.00000 0.09193 0.09202 2.85332 R5 2.08573 0.00086 0.00000 -0.00234 -0.00234 2.08338 R6 4.10284 0.00574 0.00000 -0.01717 -0.01746 4.08538 R7 2.61539 0.00826 0.00000 0.02492 0.02585 2.64125 R8 2.81584 0.00240 0.00000 -0.00269 -0.00329 2.81256 R9 2.08441 -0.00041 0.00000 -0.00429 -0.00429 2.08011 R10 4.16704 0.00206 0.00000 -0.03105 -0.03071 4.13633 R11 2.07805 -0.00001 0.00000 -0.00061 -0.00061 2.07744 R12 2.12913 -0.00041 0.00000 -0.00618 -0.00618 2.12296 R13 2.12663 0.00090 0.00000 -0.00074 -0.00074 2.12589 R14 2.87259 0.00331 0.00000 0.00535 0.00457 2.87716 R15 2.12496 -0.00021 0.00000 -0.00158 -0.00158 2.12337 R16 2.12776 0.00014 0.00000 0.00101 0.00101 2.12877 R17 2.06383 -0.00039 0.00000 0.00150 0.00150 2.06533 R18 2.65366 0.00428 0.00000 0.01604 0.01518 2.66884 R19 2.81755 -0.00105 0.00000 -0.01084 -0.01058 2.80697 R20 2.06686 -0.00019 0.00000 -0.00173 -0.00173 2.06513 R21 2.82099 0.00176 0.00000 -0.00532 -0.00600 2.81499 R22 2.62442 0.01845 0.00000 0.05246 0.05336 2.67779 R23 2.30588 0.00543 0.00000 0.00176 0.00176 2.30764 R24 2.68856 -0.00844 0.00000 -0.03768 -0.03747 2.65109 R25 2.30895 -0.00683 0.00000 -0.00555 -0.00555 2.30340 A1 2.07081 -0.00069 0.00000 -0.00299 -0.00451 2.06630 A2 2.10160 0.00022 0.00000 0.00215 0.00289 2.10449 A3 2.09519 0.00048 0.00000 0.00145 0.00202 2.09720 A4 2.12377 -0.00167 0.00000 -0.02497 -0.02400 2.09977 A5 2.06600 0.00048 0.00000 0.03712 0.03757 2.10357 A6 1.62017 -0.00015 0.00000 -0.02550 -0.02713 1.59303 A7 2.03250 0.00114 0.00000 -0.01349 -0.01455 2.01795 A8 1.70527 -0.00031 0.00000 0.02701 0.02496 1.73023 A9 1.71521 0.00055 0.00000 0.00298 0.00632 1.72153 A10 2.07882 0.00118 0.00000 -0.00092 -0.00001 2.07882 A11 2.09659 0.00088 0.00000 0.02484 0.02495 2.12154 A12 1.59264 -0.00287 0.00000 0.02419 0.02223 1.61487 A13 2.02577 -0.00166 0.00000 -0.01305 -0.01417 2.01160 A14 1.76270 0.00280 0.00000 -0.02743 -0.02891 1.73379 A15 1.73901 -0.00068 0.00000 -0.02101 -0.01889 1.72011 A16 2.04853 0.00196 0.00000 0.01911 0.01875 2.06728 A17 2.10253 -0.00135 0.00000 -0.00653 -0.00677 2.09576 A18 2.11614 -0.00056 0.00000 -0.00785 -0.00779 2.10835 A19 1.92406 0.00136 0.00000 -0.00143 -0.00137 1.92269 A20 1.90363 -0.00008 0.00000 -0.01916 -0.01938 1.88425 A21 1.97185 -0.00082 0.00000 0.01193 0.01214 1.98399 A22 1.83415 -0.00045 0.00000 0.00807 0.00808 1.84223 A23 1.91031 -0.00058 0.00000 0.00083 -0.00066 1.90965 A24 1.91478 0.00060 0.00000 -0.00065 0.00076 1.91554 A25 1.98960 -0.00010 0.00000 -0.00904 -0.01059 1.97901 A26 1.91383 0.00086 0.00000 0.01199 0.01243 1.92626 A27 1.86397 -0.00056 0.00000 0.00007 0.00062 1.86459 A28 1.91865 -0.00030 0.00000 0.00304 0.00253 1.92118 A29 1.90424 0.00041 0.00000 0.00207 0.00354 1.90777 A30 1.86904 -0.00035 0.00000 -0.00843 -0.00868 1.86036 A31 1.54527 -0.00028 0.00000 -0.02397 -0.02165 1.52362 A32 1.87118 0.00196 0.00000 0.02847 0.02112 1.89230 A33 1.72149 -0.00109 0.00000 0.06554 0.06923 1.79072 A34 2.21481 -0.00113 0.00000 -0.02656 -0.02619 2.18862 A35 2.10364 0.00027 0.00000 -0.00399 -0.00505 2.09858 A36 1.86845 0.00056 0.00000 0.00158 0.00031 1.86876 A37 1.87113 -0.00097 0.00000 -0.00815 -0.01425 1.85688 A38 1.59453 -0.00133 0.00000 0.01321 0.01649 1.61102 A39 1.78200 0.00224 0.00000 -0.04020 -0.03846 1.74354 A40 2.20325 0.00034 0.00000 -0.01042 -0.01111 2.19214 A41 1.86156 0.00018 0.00000 -0.00076 0.00002 1.86158 A42 2.06390 -0.00032 0.00000 0.03020 0.03011 2.09401 A43 1.90390 -0.00284 0.00000 -0.00864 -0.00888 1.89502 A44 2.36327 -0.00284 0.00000 -0.00790 -0.00776 2.35551 A45 2.01430 0.00571 0.00000 0.01722 0.01725 2.03155 A46 1.89008 0.00346 0.00000 0.01789 0.01616 1.90624 A47 2.34753 0.00245 0.00000 0.01246 0.01334 2.36087 A48 2.04366 -0.00585 0.00000 -0.02968 -0.02896 2.01470 A49 1.87880 -0.00092 0.00000 0.00194 0.00100 1.87980 D1 -0.54665 0.00017 0.00000 -0.01237 -0.01273 -0.55938 D2 2.97592 0.00004 0.00000 -0.00590 -0.00687 2.96905 D3 1.21351 -0.00057 0.00000 -0.00079 -0.00386 1.20965 D4 2.78361 0.00011 0.00000 -0.01618 -0.01530 2.76831 D5 0.02300 -0.00002 0.00000 -0.00970 -0.00945 0.01355 D6 -1.73941 -0.00064 0.00000 -0.00459 -0.00644 -1.74584 D7 -0.00401 0.00089 0.00000 0.03736 0.03755 0.03354 D8 -2.95681 0.00064 0.00000 0.01046 0.01184 -2.94497 D9 2.94963 0.00093 0.00000 0.04123 0.04022 2.98984 D10 -0.00318 0.00068 0.00000 0.01433 0.01451 0.01133 D11 2.59781 0.00068 0.00000 -0.00893 -0.00988 2.58793 D12 -1.67999 0.00084 0.00000 -0.01089 -0.01184 -1.69183 D13 0.45432 0.00100 0.00000 -0.01745 -0.01672 0.43760 D14 -0.91787 0.00068 0.00000 -0.00478 -0.00449 -0.92237 D15 1.08751 0.00085 0.00000 -0.00674 -0.00645 1.08106 D16 -3.06136 0.00101 0.00000 -0.01329 -0.01134 -3.07269 D17 0.88451 0.00143 0.00000 0.00984 0.01226 0.89676 D18 2.88989 0.00160 0.00000 0.00788 0.01030 2.90019 D19 -1.25898 0.00176 0.00000 0.00133 0.00541 -1.25357 D20 -0.98844 -0.00019 0.00000 -0.16300 -0.16116 -1.14960 D21 1.25921 -0.00064 0.00000 -0.17106 -0.17040 1.08882 D22 -2.94184 -0.00099 0.00000 -0.14236 -0.14114 -3.08298 D23 1.14962 -0.00196 0.00000 -0.18944 -0.18761 0.96201 D24 -2.88591 -0.00242 0.00000 -0.19750 -0.19686 -3.08276 D25 -0.80377 -0.00276 0.00000 -0.16881 -0.16760 -0.97137 D26 -3.06901 -0.00072 0.00000 -0.19631 -0.19502 3.01915 D27 -0.82136 -0.00118 0.00000 -0.20437 -0.20426 -1.02562 D28 1.26078 -0.00152 0.00000 -0.17568 -0.17500 1.08577 D29 0.60180 0.00099 0.00000 -0.00648 -0.00588 0.59592 D30 -2.73014 0.00115 0.00000 0.02082 0.02016 -2.70998 D31 -2.98018 0.00161 0.00000 0.01781 0.01923 -2.96095 D32 -0.02893 0.00177 0.00000 0.04511 0.04528 0.01634 D33 -1.20160 -0.00077 0.00000 0.01138 0.01468 -1.18692 D34 1.74964 -0.00061 0.00000 0.03868 0.04072 1.79036 D35 -0.64866 0.00085 0.00000 -0.01805 -0.01868 -0.66734 D36 -2.80806 0.00065 0.00000 -0.02475 -0.02385 -2.83191 D37 1.45570 0.00092 0.00000 -0.02095 -0.02029 1.43541 D38 2.91589 -0.00033 0.00000 -0.05062 -0.05172 2.86417 D39 0.75650 -0.00053 0.00000 -0.05732 -0.05689 0.69961 D40 -1.26293 -0.00026 0.00000 -0.05351 -0.05333 -1.31626 D41 1.05618 -0.00056 0.00000 -0.00598 -0.00958 1.04660 D42 -1.10322 -0.00076 0.00000 -0.01268 -0.01475 -1.11797 D43 -3.12265 -0.00048 0.00000 -0.00888 -0.01118 -3.13383 D44 -1.14209 0.00034 0.00000 -0.14827 -0.14837 -1.29045 D45 1.09854 -0.00056 0.00000 -0.17958 -0.18030 0.91824 D46 3.03501 0.00018 0.00000 -0.14432 -0.14369 2.89131 D47 3.04680 -0.00058 0.00000 -0.14929 -0.14929 2.89752 D48 -0.99576 -0.00148 0.00000 -0.18060 -0.18122 -1.17698 D49 0.94071 -0.00074 0.00000 -0.14534 -0.14462 0.79610 D50 0.96729 0.00055 0.00000 -0.12045 -0.12082 0.84646 D51 -3.07528 -0.00035 0.00000 -0.15175 -0.15276 3.05515 D52 -1.13880 0.00039 0.00000 -0.11649 -0.11615 -1.25496 D53 0.12128 -0.00073 0.00000 0.03199 0.03212 0.15340 D54 2.27807 0.00010 0.00000 0.04352 0.04266 2.32072 D55 -1.96041 -0.00025 0.00000 0.03629 0.03569 -1.92472 D56 -2.02984 -0.00148 0.00000 0.02487 0.02580 -2.00404 D57 0.12695 -0.00066 0.00000 0.03640 0.03634 0.16328 D58 2.17166 -0.00100 0.00000 0.02916 0.02937 2.20102 D59 2.24934 -0.00095 0.00000 0.01509 0.01605 2.26539 D60 -1.87706 -0.00012 0.00000 0.02662 0.02659 -1.85047 D61 0.16765 -0.00047 0.00000 0.01938 0.01962 0.18727 D62 -0.05376 -0.00181 0.00000 0.18443 0.18590 0.13214 D63 -1.88527 0.00062 0.00000 0.17892 0.18136 -1.70391 D64 1.84461 0.00039 0.00000 0.13530 0.13697 1.98157 D65 1.71753 -0.00109 0.00000 0.16357 0.16203 1.87955 D66 -0.11398 0.00134 0.00000 0.15806 0.15749 0.04351 D67 -2.66729 0.00112 0.00000 0.11444 0.11309 -2.55420 D68 -1.88698 -0.00160 0.00000 0.09892 0.09840 -1.78858 D69 2.56470 0.00083 0.00000 0.09341 0.09386 2.65856 D70 0.01139 0.00060 0.00000 0.04979 0.04947 0.06086 D71 -2.06916 -0.00042 0.00000 -0.06177 -0.05780 -2.12696 D72 1.00399 0.00059 0.00000 -0.04751 -0.04394 0.96005 D73 2.58362 0.00052 0.00000 -0.07214 -0.07263 2.51099 D74 -0.62642 0.00153 0.00000 -0.05789 -0.05877 -0.68519 D75 -0.13049 0.00144 0.00000 -0.00511 -0.00610 -0.13659 D76 2.94265 0.00245 0.00000 0.00914 0.00777 2.95042 D77 2.06828 -0.00102 0.00000 -0.09895 -0.10373 1.96455 D78 -1.00235 -0.00183 0.00000 -0.11017 -0.11370 -1.11605 D79 0.10772 -0.00095 0.00000 -0.07315 -0.07285 0.03487 D80 -2.96291 -0.00175 0.00000 -0.08437 -0.08282 -3.04573 D81 -2.50085 -0.00139 0.00000 -0.09764 -0.09866 -2.59952 D82 0.71170 -0.00220 0.00000 -0.10886 -0.10864 0.60306 D83 0.19774 -0.00209 0.00000 -0.04122 -0.03967 0.15807 D84 -2.89067 -0.00258 0.00000 -0.05142 -0.04974 -2.94041 D85 -0.18986 0.00210 0.00000 0.07047 0.06940 -0.12046 D86 2.89491 0.00305 0.00000 0.08101 0.07871 2.97362 Item Value Threshold Converged? Maximum Force 0.023124 0.000450 NO RMS Force 0.003025 0.000300 NO Maximum Displacement 0.596752 0.001800 NO RMS Displacement 0.113348 0.001200 NO Predicted change in Energy=-5.431473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456640 1.390734 0.731321 2 6 0 -0.205458 1.063908 0.212254 3 6 0 -1.014442 3.666579 0.099349 4 6 0 -1.863985 2.728782 0.692932 5 1 0 -2.030384 0.654987 1.313442 6 1 0 -2.753215 3.050304 1.253668 7 6 0 0.364119 1.841514 -0.949965 8 1 0 1.484518 1.880850 -0.877626 9 1 0 0.142651 1.268614 -1.892462 10 6 0 -0.185487 3.256567 -1.066791 11 1 0 0.655313 3.985122 -1.224359 12 1 0 -0.845805 3.325716 -1.976841 13 1 0 -1.199350 4.748135 0.187055 14 1 0 0.220134 0.058834 0.367686 15 6 0 0.479076 3.461825 1.686342 16 1 0 -0.199912 4.029603 2.327502 17 6 0 0.789118 2.091853 1.833337 18 1 0 0.361138 1.419404 2.580933 19 6 0 1.672951 4.118039 1.094384 20 6 0 2.207509 1.927058 1.409077 21 8 0 2.735000 3.180437 1.064231 22 8 0 2.959699 0.981051 1.250931 23 8 0 1.903777 5.215606 0.611397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393450 0.000000 3 C 2.402998 2.727838 0.000000 4 C 1.399205 2.398659 1.397687 0.000000 5 H 1.099714 2.170296 3.402330 2.171024 0.000000 6 H 2.169821 3.394315 2.176138 1.099332 2.502719 7 C 2.518946 1.509914 2.516417 2.907026 3.502071 8 H 3.388117 2.170542 3.223060 3.794485 4.319497 9 H 3.075205 2.143109 3.325118 3.583705 3.921281 10 C 2.886238 2.538525 1.488341 2.488481 3.979620 11 H 3.875033 3.367235 2.154473 3.406062 4.974254 12 H 3.383994 3.212157 2.110732 2.919025 4.400225 13 H 3.410948 3.816017 1.100748 2.185278 4.325879 14 H 2.172040 1.102480 3.822565 3.402640 2.512903 15 C 2.991401 2.896814 2.188851 2.648424 3.783489 16 H 3.330283 3.642753 2.399981 2.670785 3.970765 17 C 2.597968 2.161888 2.956232 2.957221 3.206940 18 H 2.593493 2.461310 3.619431 3.198467 2.812515 19 C 4.167055 3.692464 2.901033 3.821141 5.074978 20 C 3.764702 2.828396 3.888739 4.211020 4.425725 21 O 4.569870 3.721808 3.902006 4.636003 5.398971 22 O 4.465634 3.332256 4.932748 5.160799 5.001115 23 O 5.092782 4.673840 3.343304 4.515194 6.063805 6 7 8 9 10 6 H 0.000000 7 C 4.004365 0.000000 8 H 4.885532 1.123421 0.000000 9 H 4.632342 1.124973 1.790344 0.000000 10 C 3.467030 1.522528 2.171935 2.177467 0.000000 11 H 4.316546 2.180629 2.288180 2.844046 1.123639 12 H 3.761682 2.172843 2.954034 2.283820 1.126495 13 H 2.536689 3.490802 4.069154 4.269944 2.196547 14 H 4.309833 2.221459 2.543464 2.564730 3.528136 15 C 3.286984 3.096569 3.175583 4.210843 2.839633 16 H 2.937941 3.980911 4.210379 5.054553 3.481237 17 C 3.715208 2.826669 2.806674 3.870041 3.273706 18 H 3.757747 3.556040 3.665589 4.481265 4.120662 19 C 4.555916 3.327907 2.988201 4.402532 2.977684 20 C 5.088675 2.995076 2.398720 3.949347 3.691063 21 O 5.493025 3.386854 2.650177 4.372342 3.616116 22 O 6.076117 3.510181 2.741632 4.230764 4.521283 23 O 5.175772 4.024040 3.676080 4.994959 3.319514 11 12 13 14 15 11 H 0.000000 12 H 1.803995 0.000000 13 H 2.452356 2.613563 0.000000 14 H 4.259075 4.159994 4.902765 0.000000 15 C 2.962613 3.897787 2.592213 3.658723 0.000000 16 H 3.653643 4.409081 2.469145 4.447957 1.092924 17 C 3.598871 4.325834 3.704063 2.570027 1.412288 18 H 4.598880 5.085670 4.387052 2.601825 2.232866 19 C 2.535709 4.050225 3.077398 4.372174 1.485385 20 C 3.685095 4.769005 4.588954 2.919660 2.328060 21 O 3.195350 4.700148 4.325069 4.068677 2.356988 22 O 4.523460 5.513422 5.711431 3.022552 3.535154 23 O 2.538258 4.222660 3.166700 5.430133 2.502204 16 17 18 19 20 16 H 0.000000 17 C 2.230976 0.000000 18 H 2.681817 1.092820 0.000000 19 C 2.244108 2.330803 3.348629 0.000000 20 C 3.325639 1.489626 2.245004 2.277099 0.000000 21 O 3.306153 2.358600 3.322174 1.417023 1.402898 22 O 4.520599 2.506890 2.951877 3.394248 1.218905 23 O 2.962622 3.534605 4.546423 1.221151 3.397513 21 22 23 21 O 0.000000 22 O 2.218703 0.000000 23 O 2.244527 4.410831 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 2.189191 -1.021905 -0.552283 2 6 0 1.187694 -1.427774 0.327476 3 6 0 1.571591 1.246013 -0.052769 4 6 0 2.373235 0.348870 -0.764126 5 1 0 2.699203 -1.753763 -1.195434 6 1 0 3.020245 0.698085 -1.581413 7 6 0 0.827735 -0.572982 1.518947 8 1 0 -0.263542 -0.685657 1.760805 9 1 0 1.378110 -0.975618 2.413672 10 6 0 1.155489 0.902338 1.334280 11 1 0 0.280740 1.533981 1.647976 12 1 0 2.012341 1.180991 2.010408 13 1 0 1.551748 2.319194 -0.296768 14 1 0 0.902308 -2.490245 0.399383 15 6 0 -0.234594 0.634328 -1.127296 16 1 0 0.151899 1.187624 -1.986930 17 6 0 -0.349570 -0.770761 -1.043259 18 1 0 -0.031920 -1.482012 -1.809729 19 6 0 -1.319310 1.211320 -0.292527 20 6 0 -1.560984 -1.051857 -0.223231 21 8 0 -2.172117 0.160929 0.128607 22 8 0 -2.083942 -2.053523 0.233836 23 8 0 -1.586941 2.327827 0.123402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268974 0.8740441 0.6730693 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.1053225200 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=899243. SCF Done: E(RAM1) = -0.475129412409E-01 A.U. after 16 cycles Convg = 0.5965D-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 0.000308600 0.003316771 -0.001349471 2 6 0.005690284 0.008395409 -0.009615841 3 6 -0.000950072 -0.006374614 0.001701973 4 6 0.002902341 0.002069674 -0.001636883 5 1 -0.000398012 -0.000196513 -0.000624586 6 1 0.000012131 0.000270985 -0.000174014 7 6 -0.004987789 -0.005961803 0.008666688 8 1 0.000302546 -0.001022210 0.001177646 9 1 -0.001794669 0.000246748 0.000901630 10 6 0.000016670 -0.003071086 0.000308546 11 1 0.000216509 -0.000143296 0.000460213 12 1 0.000526340 -0.000060193 -0.000473897 13 1 -0.001015341 0.000021144 0.001820141 14 1 0.000430562 0.001025031 -0.000162973 15 6 -0.003347578 -0.000438880 0.001985667 16 1 -0.000513293 0.000335507 -0.000717199 17 6 0.002557684 0.002479869 0.001832059 18 1 -0.000679963 -0.000598123 -0.001052457 19 6 0.002718306 -0.000697402 -0.001482793 20 6 -0.003387512 -0.001360566 -0.002573757 21 8 -0.003031555 0.009126744 -0.005781838 22 8 0.002658869 -0.005469473 0.003073983 23 8 0.001764941 -0.001893721 0.003717164 ------------------------------------------------------------------- Cartesian Forces: Max 0.009615841 RMS 0.003148333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014676545 RMS 0.001722175 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.07821 0.00081 0.00368 0.00613 0.00807 Eigenvalues --- 0.01000 0.01138 0.01414 0.01787 0.02060 Eigenvalues --- 0.02269 0.02634 0.02767 0.02942 0.03123 Eigenvalues --- 0.03335 0.03546 0.03619 0.03767 0.03860 Eigenvalues --- 0.03894 0.04162 0.04310 0.04581 0.06018 Eigenvalues --- 0.06177 0.06580 0.06683 0.07376 0.08127 Eigenvalues --- 0.09120 0.09562 0.10021 0.10490 0.11766 Eigenvalues --- 0.12615 0.13443 0.15231 0.16483 0.22347 Eigenvalues --- 0.27225 0.29885 0.30982 0.32629 0.33449 Eigenvalues --- 0.35147 0.36065 0.39200 0.39605 0.39902 Eigenvalues --- 0.40141 0.40290 0.40592 0.40717 0.40952 Eigenvalues --- 0.42603 0.44669 0.45796 0.48856 0.52307 Eigenvalues --- 0.67273 0.95522 0.97003 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.61723 0.52987 -0.15186 -0.14755 0.12795 D4 D82 D29 D30 D69 1 0.11958 -0.11612 -0.11475 -0.11470 0.11176 RFO step: Lambda0=7.496978798D-06 Lambda=-4.89538122D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03911049 RMS(Int)= 0.00236494 Iteration 2 RMS(Cart)= 0.00318378 RMS(Int)= 0.00056191 Iteration 3 RMS(Cart)= 0.00001470 RMS(Int)= 0.00056177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00038 0.00000 -0.00263 -0.00251 2.63072 R2 2.64411 -0.00292 0.00000 -0.00376 -0.00343 2.64069 R3 2.07816 0.00001 0.00000 -0.00014 -0.00014 2.07802 R4 2.85332 -0.01468 0.00000 -0.05819 -0.05829 2.79503 R5 2.08338 -0.00079 0.00000 0.00092 0.00092 2.08430 R6 4.08538 -0.00078 0.00000 0.04168 0.04157 4.12695 R7 2.64125 -0.00645 0.00000 -0.01555 -0.01536 2.62589 R8 2.81256 -0.00003 0.00000 0.00321 0.00322 2.81578 R9 2.08011 0.00034 0.00000 0.00203 0.00203 2.08215 R10 4.13633 -0.00139 0.00000 -0.05255 -0.05258 4.08375 R11 2.07744 -0.00002 0.00000 -0.00014 -0.00014 2.07730 R12 2.12296 0.00034 0.00000 0.00310 0.00310 2.12606 R13 2.12589 -0.00053 0.00000 0.00183 0.00183 2.12772 R14 2.87716 -0.00198 0.00000 0.00117 0.00107 2.87823 R15 2.12337 0.00000 0.00000 -0.00083 -0.00083 2.12254 R16 2.12877 0.00007 0.00000 0.00033 0.00033 2.12910 R17 2.06533 0.00007 0.00000 -0.00069 -0.00069 2.06464 R18 2.66884 -0.00171 0.00000 -0.00600 -0.00619 2.66265 R19 2.80697 0.00167 0.00000 0.01004 0.00964 2.81661 R20 2.06513 -0.00009 0.00000 -0.00115 -0.00115 2.06398 R21 2.81499 0.00013 0.00000 -0.00681 -0.00639 2.80860 R22 2.67779 -0.00438 0.00000 -0.02002 -0.02029 2.65750 R23 2.30764 -0.00284 0.00000 -0.00177 -0.00177 2.30587 R24 2.65109 0.00604 0.00000 0.02188 0.02212 2.67321 R25 2.30340 0.00549 0.00000 0.00533 0.00533 2.30872 A1 2.06630 0.00069 0.00000 -0.00507 -0.00513 2.06117 A2 2.10449 -0.00022 0.00000 0.00296 0.00299 2.10748 A3 2.09720 -0.00044 0.00000 0.00395 0.00395 2.10116 A4 2.09977 0.00034 0.00000 0.00500 0.00485 2.10462 A5 2.10357 0.00042 0.00000 -0.00047 -0.00029 2.10328 A6 1.59303 0.00011 0.00000 -0.00822 -0.00834 1.58469 A7 2.01795 -0.00091 0.00000 -0.00580 -0.00584 2.01210 A8 1.73023 0.00058 0.00000 0.00795 0.00811 1.73834 A9 1.72153 -0.00023 0.00000 0.00431 0.00432 1.72586 A10 2.07882 -0.00080 0.00000 0.00620 0.00604 2.08486 A11 2.12154 -0.00108 0.00000 -0.03297 -0.03285 2.08869 A12 1.61487 0.00186 0.00000 0.01935 0.01915 1.63401 A13 2.01160 0.00187 0.00000 0.03052 0.03052 2.04212 A14 1.73379 -0.00107 0.00000 0.00737 0.00730 1.74109 A15 1.72011 -0.00094 0.00000 -0.03805 -0.03800 1.68211 A16 2.06728 -0.00095 0.00000 -0.00680 -0.00678 2.06050 A17 2.09576 0.00084 0.00000 0.00545 0.00548 2.10124 A18 2.10835 0.00012 0.00000 0.00101 0.00097 2.10932 A19 1.92269 -0.00154 0.00000 -0.00894 -0.00892 1.91378 A20 1.88425 -0.00057 0.00000 -0.00580 -0.00579 1.87845 A21 1.98399 0.00115 0.00000 0.00611 0.00604 1.99003 A22 1.84223 0.00083 0.00000 0.01338 0.01337 1.85560 A23 1.90965 0.00078 0.00000 0.00556 0.00552 1.91517 A24 1.91554 -0.00069 0.00000 -0.00998 -0.00986 1.90568 A25 1.97901 -0.00066 0.00000 -0.01093 -0.01094 1.96807 A26 1.92626 0.00017 0.00000 0.00837 0.00837 1.93462 A27 1.86459 0.00057 0.00000 0.00565 0.00564 1.87023 A28 1.92118 0.00028 0.00000 0.00152 0.00144 1.92262 A29 1.90777 -0.00024 0.00000 -0.00121 -0.00107 1.90670 A30 1.86036 -0.00008 0.00000 -0.00298 -0.00301 1.85735 A31 1.52362 0.00047 0.00000 0.01591 0.01578 1.53940 A32 1.89230 -0.00110 0.00000 -0.01263 -0.01249 1.87981 A33 1.79072 0.00077 0.00000 0.00162 0.00175 1.79247 A34 2.18862 0.00039 0.00000 0.00832 0.00874 2.19736 A35 2.09858 -0.00019 0.00000 -0.00215 -0.00140 2.09718 A36 1.86876 -0.00025 0.00000 -0.00896 -0.01018 1.85858 A37 1.85688 -0.00008 0.00000 0.00461 0.00435 1.86122 A38 1.61102 0.00041 0.00000 -0.00858 -0.00858 1.60244 A39 1.74354 -0.00124 0.00000 -0.04936 -0.04825 1.69529 A40 2.19214 -0.00082 0.00000 -0.00272 -0.00259 2.18955 A41 1.86158 0.00117 0.00000 0.01712 0.01588 1.87746 A42 2.09401 0.00006 0.00000 0.01308 0.01262 2.10663 A43 1.89502 0.00123 0.00000 0.01693 0.01347 1.90849 A44 2.35551 0.00115 0.00000 -0.00353 -0.00226 2.35325 A45 2.03155 -0.00238 0.00000 -0.01138 -0.01011 2.02144 A46 1.90624 -0.00186 0.00000 -0.00782 -0.01015 1.89609 A47 2.36087 -0.00179 0.00000 -0.01163 -0.01108 2.34979 A48 2.01470 0.00368 0.00000 0.02205 0.02260 2.03730 A49 1.87980 -0.00007 0.00000 0.00776 0.00390 1.88370 D1 -0.55938 -0.00080 0.00000 -0.02001 -0.01992 -0.57929 D2 2.96905 -0.00016 0.00000 -0.01498 -0.01483 2.95422 D3 1.20965 -0.00001 0.00000 -0.01498 -0.01480 1.19485 D4 2.76831 -0.00100 0.00000 -0.03158 -0.03166 2.73665 D5 0.01355 -0.00036 0.00000 -0.02654 -0.02657 -0.01301 D6 -1.74584 -0.00021 0.00000 -0.02654 -0.02654 -1.77239 D7 0.03354 -0.00024 0.00000 -0.00126 -0.00143 0.03211 D8 -2.94497 -0.00035 0.00000 0.00101 0.00073 -2.94424 D9 2.98984 -0.00001 0.00000 0.01016 0.01016 3.00000 D10 0.01133 -0.00013 0.00000 0.01243 0.01232 0.02365 D11 2.58793 0.00070 0.00000 0.03904 0.03904 2.62697 D12 -1.69183 0.00056 0.00000 0.04702 0.04705 -1.64478 D13 0.43760 0.00002 0.00000 0.03415 0.03427 0.47187 D14 -0.92237 0.00036 0.00000 0.03524 0.03524 -0.88713 D15 1.08106 0.00022 0.00000 0.04321 0.04324 1.12430 D16 -3.07269 -0.00032 0.00000 0.03035 0.03046 -3.04223 D17 0.89676 0.00015 0.00000 0.04276 0.04281 0.93957 D18 2.90019 0.00000 0.00000 0.05074 0.05081 2.95100 D19 -1.25357 -0.00053 0.00000 0.03787 0.03804 -1.21553 D20 -1.14960 0.00090 0.00000 -0.00778 -0.00785 -1.15745 D21 1.08882 0.00016 0.00000 -0.01290 -0.01291 1.07590 D22 -3.08298 0.00013 0.00000 -0.00891 -0.00811 -3.09109 D23 0.96201 0.00135 0.00000 -0.00335 -0.00362 0.95839 D24 -3.08276 0.00060 0.00000 -0.00847 -0.00868 -3.09144 D25 -0.97137 0.00057 0.00000 -0.00448 -0.00388 -0.97524 D26 3.01915 0.00048 0.00000 -0.00624 -0.00646 3.01269 D27 -1.02562 -0.00026 0.00000 -0.01136 -0.01151 -1.03714 D28 1.08577 -0.00029 0.00000 -0.00737 -0.00672 1.07906 D29 0.59592 -0.00053 0.00000 0.00109 0.00094 0.59686 D30 -2.70998 -0.00035 0.00000 -0.00078 -0.00080 -2.71078 D31 -2.96095 -0.00013 0.00000 0.01882 0.01843 -2.94251 D32 0.01634 0.00006 0.00000 0.01696 0.01669 0.03304 D33 -1.18692 -0.00024 0.00000 -0.01965 -0.01987 -1.20679 D34 1.79036 -0.00006 0.00000 -0.02152 -0.02161 1.76875 D35 -0.66734 -0.00022 0.00000 0.01416 0.01406 -0.65328 D36 -2.83191 -0.00024 0.00000 0.01377 0.01386 -2.81805 D37 1.43541 -0.00054 0.00000 0.00986 0.00991 1.44532 D38 2.86417 0.00003 0.00000 0.01186 0.01151 2.87569 D39 0.69961 0.00002 0.00000 0.01148 0.01131 0.71092 D40 -1.31626 -0.00028 0.00000 0.00757 0.00736 -1.30890 D41 1.04660 0.00113 0.00000 0.04265 0.04248 1.08908 D42 -1.11797 0.00112 0.00000 0.04227 0.04227 -1.07569 D43 -3.13383 0.00082 0.00000 0.03836 0.03833 -3.09551 D44 -1.29045 0.00031 0.00000 -0.01026 -0.01021 -1.30066 D45 0.91824 0.00070 0.00000 0.00231 0.00266 0.92090 D46 2.89131 0.00034 0.00000 -0.01186 -0.01267 2.87865 D47 2.89752 0.00088 0.00000 -0.02185 -0.02193 2.87559 D48 -1.17698 0.00127 0.00000 -0.00928 -0.00905 -1.18603 D49 0.79610 0.00091 0.00000 -0.02345 -0.02438 0.77171 D50 0.84646 -0.00055 0.00000 -0.04559 -0.04555 0.80092 D51 3.05515 -0.00016 0.00000 -0.03302 -0.03267 3.02248 D52 -1.25496 -0.00052 0.00000 -0.04719 -0.04800 -1.30296 D53 0.15340 -0.00019 0.00000 -0.03104 -0.03098 0.12242 D54 2.32072 -0.00024 0.00000 -0.02690 -0.02694 2.29379 D55 -1.92472 -0.00032 0.00000 -0.03033 -0.03038 -1.95510 D56 -2.00404 0.00040 0.00000 -0.02797 -0.02788 -2.03193 D57 0.16328 0.00035 0.00000 -0.02383 -0.02384 0.13944 D58 2.20102 0.00027 0.00000 -0.02726 -0.02728 2.17374 D59 2.26539 -0.00064 0.00000 -0.04158 -0.04149 2.22390 D60 -1.85047 -0.00069 0.00000 -0.03744 -0.03745 -1.88792 D61 0.18727 -0.00077 0.00000 -0.04088 -0.04089 0.14638 D62 0.13214 0.00047 0.00000 0.00560 0.00550 0.13763 D63 -1.70391 0.00040 0.00000 0.01456 0.01460 -1.68931 D64 1.98157 -0.00048 0.00000 -0.04091 -0.04047 1.94111 D65 1.87955 0.00041 0.00000 0.02047 0.02045 1.90001 D66 0.04351 0.00034 0.00000 0.02942 0.02956 0.07306 D67 -2.55420 -0.00054 0.00000 -0.02604 -0.02551 -2.57971 D68 -1.78858 0.00020 0.00000 0.01359 0.01361 -1.77497 D69 2.65856 0.00013 0.00000 0.02255 0.02271 2.68127 D70 0.06086 -0.00075 0.00000 -0.03292 -0.03236 0.02850 D71 -2.12696 0.00206 0.00000 0.12958 0.13005 -1.99691 D72 0.96005 0.00205 0.00000 0.17898 0.17906 1.13911 D73 2.51099 0.00110 0.00000 0.11029 0.11061 2.62160 D74 -0.68519 0.00108 0.00000 0.15968 0.15963 -0.52556 D75 -0.13659 0.00108 0.00000 0.11280 0.11309 -0.02349 D76 2.95042 0.00106 0.00000 0.16219 0.16211 3.11253 D77 1.96455 -0.00044 0.00000 -0.06917 -0.06899 1.89556 D78 -1.11605 -0.00134 0.00000 -0.12796 -0.12803 -1.24408 D79 0.03487 -0.00023 0.00000 -0.06028 -0.05952 -0.02465 D80 -3.04573 -0.00113 0.00000 -0.11906 -0.11856 3.11889 D81 -2.59952 -0.00069 0.00000 -0.10597 -0.10569 -2.70520 D82 0.60306 -0.00159 0.00000 -0.16475 -0.16472 0.43834 D83 0.15807 -0.00127 0.00000 -0.14953 -0.14995 0.00811 D84 -2.94041 -0.00136 0.00000 -0.18862 -0.18868 -3.12909 D85 -0.12046 0.00092 0.00000 0.13081 0.13014 0.00968 D86 2.97362 0.00145 0.00000 0.17553 0.17611 -3.13346 Item Value Threshold Converged? Maximum Force 0.014677 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.285316 0.001800 NO RMS Displacement 0.038703 0.001200 NO Predicted change in Energy=-3.360040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447885 1.380926 0.720151 2 6 0 -0.195644 1.065508 0.200152 3 6 0 -1.001873 3.648008 0.110513 4 6 0 -1.854698 2.717485 0.691625 5 1 0 -2.026178 0.635399 1.284932 6 1 0 -2.743919 3.040222 1.251532 7 6 0 0.355441 1.820969 -0.945808 8 1 0 1.478937 1.830922 -0.887297 9 1 0 0.092507 1.256949 -1.884149 10 6 0 -0.166362 3.247606 -1.056464 11 1 0 0.688161 3.962247 -1.200204 12 1 0 -0.813460 3.336203 -1.974505 13 1 0 -1.200783 4.724248 0.237641 14 1 0 0.240410 0.064802 0.358182 15 6 0 0.468684 3.487946 1.685911 16 1 0 -0.203449 4.065494 2.324945 17 6 0 0.785349 2.123597 1.839499 18 1 0 0.348156 1.451359 2.581042 19 6 0 1.667780 4.135158 1.081892 20 6 0 2.183244 1.932122 1.372433 21 8 0 2.680622 3.174242 0.913249 22 8 0 2.943185 0.977766 1.306816 23 8 0 1.942099 5.266345 0.715706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392119 0.000000 3 C 2.389613 2.706907 0.000000 4 C 1.397390 2.392286 1.389560 0.000000 5 H 1.099641 2.170851 3.391795 2.171750 0.000000 6 H 2.171482 3.390959 2.169344 1.099259 2.509869 7 C 2.494202 1.479067 2.509221 2.893033 3.471871 8 H 3.369373 2.138370 3.232931 3.793693 4.293446 9 H 3.028293 2.112816 3.300532 3.543922 3.862412 10 C 2.878048 2.518232 1.490046 2.487433 3.970476 11 H 3.861823 3.336646 2.161699 3.405083 4.960994 12 H 3.389215 3.204197 2.116607 2.928351 4.403289 13 H 3.386986 3.794480 1.101825 2.158890 4.300788 14 H 2.171070 1.102964 3.800523 3.396673 2.514333 15 C 3.007568 2.918393 2.161026 2.642030 3.810793 16 H 3.366139 3.676237 2.390708 2.685422 4.021134 17 C 2.606115 2.183886 2.916741 2.939416 3.229080 18 H 2.587207 2.472497 3.570904 3.166313 2.825448 19 C 4.174209 3.697643 2.882349 3.817062 5.092628 20 C 3.730200 2.790049 3.831668 4.169565 4.405494 21 O 4.505313 3.637055 3.798632 4.563647 5.360768 22 O 4.448394 3.329362 4.911702 5.140502 4.981190 23 O 5.156403 4.741600 3.413538 4.573067 6.125104 6 7 8 9 10 6 H 0.000000 7 C 3.990103 0.000000 8 H 4.885643 1.125062 0.000000 9 H 4.588886 1.125938 1.801485 0.000000 10 C 3.466073 1.523094 2.177755 2.171357 0.000000 11 H 4.317444 2.181855 2.294729 2.853282 1.123202 12 H 3.771153 2.172667 2.950081 2.269854 1.126670 13 H 2.499037 3.500202 4.100941 4.265765 2.219281 14 H 4.307833 2.190375 2.490852 2.543843 3.506698 15 C 3.272608 3.117303 3.223001 4.226604 2.825185 16 H 2.942344 4.006005 4.259370 5.068727 3.479116 17 C 3.693459 2.834490 2.828805 3.885442 3.248961 18 H 3.721964 3.546172 3.667711 4.476727 4.089338 19 C 4.548709 3.345036 3.036917 4.423004 2.953708 20 C 5.051678 2.954227 2.369107 3.928405 3.626388 21 O 5.436731 3.270153 2.547650 4.266120 3.462725 22 O 6.049788 3.532948 2.772369 4.287956 4.517361 23 O 5.215506 4.141102 3.819198 5.124012 3.414894 11 12 13 14 15 11 H 0.000000 12 H 1.801760 0.000000 13 H 2.493222 2.640128 0.000000 14 H 4.221271 4.153810 4.878730 0.000000 15 C 2.933052 3.881439 2.532399 3.678708 0.000000 16 H 3.637624 4.403323 2.405301 4.480034 1.092560 17 C 3.553853 4.309667 3.643357 2.594204 1.409012 18 H 4.551701 5.065076 4.313066 2.622071 2.227885 19 C 2.489481 4.017019 3.047694 4.373664 1.490488 20 C 3.602103 4.706769 4.531596 2.879269 2.336360 21 O 3.009574 4.535853 4.233706 3.991409 2.363914 22 O 4.503044 5.517398 5.687858 3.006393 3.545120 23 O 2.635099 4.307644 3.224922 5.484489 2.504985 16 17 18 19 20 16 H 0.000000 17 C 2.232564 0.000000 18 H 2.683943 1.092212 0.000000 19 C 2.247562 2.323581 3.345390 0.000000 20 C 3.339889 1.486245 2.249315 2.281115 0.000000 21 O 3.332429 2.356662 3.345184 1.406289 1.414602 22 O 4.524594 2.500587 2.929525 3.412678 1.221724 23 O 2.938549 3.532399 4.535885 1.220216 3.406830 21 22 23 21 O 0.000000 22 O 2.246852 0.000000 23 O 2.227406 4.443366 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 2.225762 -0.928408 -0.560461 2 6 0 1.239786 -1.385383 0.309607 3 6 0 1.504196 1.287070 -0.030136 4 6 0 2.348136 0.450580 -0.750501 5 1 0 2.777169 -1.629624 -1.203467 6 1 0 2.979296 0.846756 -1.558618 7 6 0 0.861695 -0.594325 1.500789 8 1 0 -0.217121 -0.786457 1.755752 9 1 0 1.465422 -0.977744 2.370410 10 6 0 1.095722 0.903154 1.350442 11 1 0 0.181107 1.471801 1.669351 12 1 0 1.925719 1.220704 2.043011 13 1 0 1.442499 2.355746 -0.291182 14 1 0 0.988739 -2.458328 0.357506 15 6 0 -0.258812 0.672041 -1.118058 16 1 0 0.095457 1.269193 -1.961617 17 6 0 -0.322583 -0.734727 -1.070613 18 1 0 0.035203 -1.411728 -1.849449 19 6 0 -1.366985 1.175022 -0.257524 20 6 0 -1.484820 -1.102746 -0.220500 21 8 0 -2.087046 0.083602 0.260125 22 8 0 -1.993723 -2.157408 0.127806 23 8 0 -1.759989 2.279557 0.080822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211959 0.8824431 0.6758786 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.7544000292 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=899243. SCF Done: E(RAM1) = -0.494630288911E-01 A.U. after 16 cycles Convg = 0.3159D-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 -0.001327053 -0.001242508 0.000601967 2 6 -0.003620438 -0.005201867 0.005180800 3 6 0.002022252 0.004598664 -0.001873268 4 6 -0.003304800 -0.002758886 0.001203207 5 1 0.000019509 0.000016822 0.000056668 6 1 -0.000320202 -0.000141578 0.000023186 7 6 0.003837054 0.004293426 -0.006526163 8 1 0.000275078 -0.000012129 -0.001711910 9 1 -0.000120563 0.000216282 -0.000395633 10 6 -0.001032857 -0.000576338 0.000676626 11 1 -0.000035356 0.000050084 0.000967702 12 1 0.000366308 0.000055593 0.000101217 13 1 0.000524474 0.000802050 -0.002218423 14 1 0.000076049 0.000008414 0.001447202 15 6 0.003083116 -0.000847706 0.001685951 16 1 -0.000338281 0.000169620 0.000087856 17 6 0.000606036 -0.000246096 0.001944652 18 1 0.000011987 -0.001033208 -0.000719951 19 6 -0.002181202 0.001083029 -0.000732095 20 6 0.001614588 0.000885686 -0.000516249 21 8 0.001275653 -0.006370205 0.000798608 22 8 -0.001398266 0.004428890 -0.000333138 23 8 -0.000033086 0.001821965 0.000251186 ------------------------------------------------------------------- Cartesian Forces: Max 0.006526163 RMS 0.002107379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009344697 RMS 0.001158899 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 23 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 --- -0.07900 -0.00042 0.00337 0.00733 0.00819 Eigenvalues --- 0.01053 0.01147 0.01455 0.01784 0.02058 Eigenvalues --- 0.02264 0.02652 0.02854 0.02928 0.03123 Eigenvalues --- 0.03333 0.03569 0.03628 0.03795 0.03838 Eigenvalues --- 0.03890 0.04149 0.04288 0.04571 0.06008 Eigenvalues --- 0.06213 0.06583 0.06691 0.07377 0.08114 Eigenvalues --- 0.09099 0.09587 0.10014 0.10477 0.11787 Eigenvalues --- 0.12197 0.13471 0.15217 0.16474 0.22112 Eigenvalues --- 0.27153 0.29763 0.30963 0.33050 0.33332 Eigenvalues --- 0.35180 0.36080 0.39188 0.39664 0.39901 Eigenvalues --- 0.40141 0.40292 0.40591 0.40723 0.40963 Eigenvalues --- 0.42629 0.44772 0.45980 0.48824 0.52421 Eigenvalues --- 0.67435 0.95621 0.97034 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.61501 0.52876 -0.15094 -0.15046 0.13270 D82 D4 D30 D69 D29 1 -0.12238 0.11789 -0.11325 0.11297 -0.11268 RFO step: Lambda0=2.978299583D-05 Lambda=-2.42783497D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08327502 RMS(Int)= 0.00729736 Iteration 2 RMS(Cart)= 0.00680359 RMS(Int)= 0.00104009 Iteration 3 RMS(Cart)= 0.00005895 RMS(Int)= 0.00103832 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63072 0.00144 0.00000 0.02253 0.02349 2.65421 R2 2.64069 0.00120 0.00000 -0.00488 -0.00301 2.63768 R3 2.07802 0.00001 0.00000 -0.00089 -0.00089 2.07713 R4 2.79503 0.00934 0.00000 0.05216 0.05157 2.84660 R5 2.08430 0.00023 0.00000 -0.00093 -0.00093 2.08337 R6 4.12695 0.00145 0.00000 -0.13093 -0.13180 3.99515 R7 2.62589 0.00553 0.00000 0.01348 0.01430 2.64019 R8 2.81578 -0.00064 0.00000 -0.00156 -0.00139 2.81439 R9 2.08215 0.00043 0.00000 0.00341 0.00341 2.08555 R10 4.08375 0.00243 0.00000 0.10040 0.10043 4.18417 R11 2.07730 0.00023 0.00000 0.00125 0.00125 2.07855 R12 2.12606 0.00019 0.00000 -0.00255 -0.00255 2.12351 R13 2.12772 0.00025 0.00000 0.00103 0.00103 2.12875 R14 2.87823 -0.00027 0.00000 -0.00910 -0.00957 2.86866 R15 2.12254 -0.00012 0.00000 0.00305 0.00305 2.12559 R16 2.12910 -0.00029 0.00000 -0.00092 -0.00092 2.12817 R17 2.06464 0.00035 0.00000 -0.00270 -0.00270 2.06194 R18 2.66265 0.00097 0.00000 0.00826 0.00740 2.67005 R19 2.81661 -0.00030 0.00000 -0.00609 -0.00591 2.81070 R20 2.06398 0.00014 0.00000 0.00151 0.00151 2.06549 R21 2.80860 0.00006 0.00000 0.00789 0.00801 2.81661 R22 2.65750 0.00248 0.00000 0.00992 0.00949 2.66699 R23 2.30587 0.00161 0.00000 0.00070 0.00070 2.30658 R24 2.67321 -0.00384 0.00000 -0.02893 -0.02936 2.64385 R25 2.30872 -0.00431 0.00000 -0.00643 -0.00643 2.30229 A1 2.06117 -0.00031 0.00000 -0.00806 -0.00921 2.05196 A2 2.10748 0.00018 0.00000 0.00168 0.00217 2.10964 A3 2.10116 0.00014 0.00000 0.00535 0.00594 2.10709 A4 2.10462 -0.00021 0.00000 -0.02716 -0.03123 2.07339 A5 2.10328 -0.00030 0.00000 -0.01009 -0.00956 2.09372 A6 1.58469 0.00061 0.00000 0.05037 0.05145 1.63614 A7 2.01210 0.00057 0.00000 0.01072 0.01137 2.02348 A8 1.73834 -0.00058 0.00000 0.04438 0.04471 1.78305 A9 1.72586 -0.00028 0.00000 -0.02682 -0.02711 1.69875 A10 2.08486 -0.00003 0.00000 0.01601 0.01319 2.09805 A11 2.08869 0.00088 0.00000 0.01975 0.02080 2.10950 A12 1.63401 -0.00036 0.00000 -0.01317 -0.01284 1.62117 A13 2.04212 -0.00103 0.00000 -0.02325 -0.02216 2.01996 A14 1.74109 0.00017 0.00000 -0.04622 -0.04545 1.69564 A15 1.68211 0.00074 0.00000 0.02855 0.02748 1.70959 A16 2.06050 0.00010 0.00000 0.00822 0.00695 2.06745 A17 2.10124 -0.00028 0.00000 -0.00068 -0.00016 2.10107 A18 2.10932 0.00016 0.00000 -0.00816 -0.00746 2.10187 A19 1.91378 0.00117 0.00000 0.01707 0.01897 1.93275 A20 1.87845 0.00067 0.00000 -0.00820 -0.00685 1.87160 A21 1.99003 -0.00143 0.00000 -0.01562 -0.02113 1.96890 A22 1.85560 -0.00059 0.00000 -0.00163 -0.00241 1.85320 A23 1.91517 -0.00017 0.00000 0.01048 0.01287 1.92804 A24 1.90568 0.00040 0.00000 -0.00173 -0.00107 1.90461 A25 1.96807 0.00171 0.00000 0.02800 0.02298 1.99105 A26 1.93462 -0.00085 0.00000 -0.02245 -0.02098 1.91364 A27 1.87023 -0.00049 0.00000 0.00952 0.01102 1.88124 A28 1.92262 -0.00046 0.00000 -0.00253 0.00005 1.92268 A29 1.90670 -0.00039 0.00000 -0.00736 -0.00717 1.89953 A30 1.85735 0.00042 0.00000 -0.00674 -0.00748 1.84987 A31 1.53940 0.00005 0.00000 0.01383 0.01450 1.55389 A32 1.87981 0.00027 0.00000 -0.01865 -0.02013 1.85968 A33 1.79247 -0.00054 0.00000 -0.04850 -0.04803 1.74444 A34 2.19736 -0.00005 0.00000 0.02798 0.02827 2.22563 A35 2.09718 -0.00026 0.00000 -0.01379 -0.01469 2.08249 A36 1.85858 0.00038 0.00000 0.01106 0.01034 1.86893 A37 1.86122 0.00027 0.00000 0.03041 0.02856 1.88978 A38 1.60244 -0.00080 0.00000 0.00395 0.00465 1.60709 A39 1.69529 0.00070 0.00000 0.00158 0.00235 1.69764 A40 2.18955 0.00077 0.00000 -0.00383 -0.00386 2.18569 A41 1.87746 -0.00109 0.00000 -0.01937 -0.01932 1.85813 A42 2.10663 0.00032 0.00000 0.00598 0.00553 2.11216 A43 1.90849 -0.00093 0.00000 -0.00730 -0.00775 1.90074 A44 2.35325 -0.00030 0.00000 -0.00039 -0.00041 2.35284 A45 2.02144 0.00123 0.00000 0.00784 0.00783 2.02927 A46 1.89609 0.00154 0.00000 0.01513 0.01471 1.91081 A47 2.34979 0.00125 0.00000 0.00732 0.00752 2.35731 A48 2.03730 -0.00280 0.00000 -0.02244 -0.02224 2.01506 A49 1.88370 0.00009 0.00000 0.00090 -0.00037 1.88333 D1 -0.57929 0.00023 0.00000 -0.06781 -0.06698 -0.64628 D2 2.95422 -0.00011 0.00000 0.00870 0.00804 2.96226 D3 1.19485 -0.00012 0.00000 0.01094 0.01022 1.20507 D4 2.73665 0.00021 0.00000 -0.06175 -0.06056 2.67609 D5 -0.01301 -0.00012 0.00000 0.01477 0.01446 0.00145 D6 -1.77239 -0.00013 0.00000 0.01701 0.01664 -1.75575 D7 0.03211 -0.00017 0.00000 -0.00734 -0.00683 0.02528 D8 -2.94424 -0.00004 0.00000 -0.00231 -0.00163 -2.94587 D9 3.00000 -0.00015 0.00000 -0.01375 -0.01363 2.98637 D10 0.02365 -0.00002 0.00000 -0.00873 -0.00844 0.01522 D11 2.62697 0.00021 0.00000 0.19340 0.19218 2.81915 D12 -1.64478 0.00048 0.00000 0.19588 0.19541 -1.44937 D13 0.47187 0.00056 0.00000 0.17779 0.17618 0.64805 D14 -0.88713 0.00035 0.00000 0.11676 0.11611 -0.77102 D15 1.12430 0.00062 0.00000 0.11924 0.11934 1.24364 D16 -3.04223 0.00070 0.00000 0.10115 0.10012 -2.94211 D17 0.93957 -0.00011 0.00000 0.11287 0.11285 1.05242 D18 2.95100 0.00017 0.00000 0.11535 0.11608 3.06708 D19 -1.21553 0.00024 0.00000 0.09727 0.09685 -1.11868 D20 -1.15745 -0.00026 0.00000 0.07103 0.07073 -1.08672 D21 1.07590 0.00032 0.00000 0.07681 0.07680 1.15270 D22 -3.09109 0.00059 0.00000 0.08371 0.08347 -3.00761 D23 0.95839 -0.00041 0.00000 0.05896 0.05845 1.01684 D24 -3.09144 0.00016 0.00000 0.06474 0.06452 -3.02692 D25 -0.97524 0.00043 0.00000 0.07163 0.07119 -0.90405 D26 3.01269 -0.00004 0.00000 0.07465 0.07427 3.08696 D27 -1.03714 0.00053 0.00000 0.08043 0.08033 -0.95680 D28 1.07906 0.00080 0.00000 0.08732 0.08701 1.16606 D29 0.59686 0.00050 0.00000 -0.02739 -0.02706 0.56980 D30 -2.71078 0.00033 0.00000 -0.03169 -0.03153 -2.74231 D31 -2.94251 -0.00025 0.00000 0.00257 0.00350 -2.93901 D32 0.03304 -0.00043 0.00000 -0.00173 -0.00097 0.03207 D33 -1.20679 0.00053 0.00000 0.03114 0.03128 -1.17551 D34 1.76875 0.00036 0.00000 0.02684 0.02681 1.79556 D35 -0.65328 -0.00008 0.00000 0.13613 0.13743 -0.51585 D36 -2.81805 -0.00008 0.00000 0.13579 0.13660 -2.68145 D37 1.44532 0.00014 0.00000 0.15019 0.15032 1.59564 D38 2.87569 0.00024 0.00000 0.09761 0.09921 2.97490 D39 0.71092 0.00023 0.00000 0.09727 0.09838 0.80930 D40 -1.30890 0.00046 0.00000 0.11168 0.11210 -1.19680 D41 1.08908 -0.00041 0.00000 0.09708 0.09805 1.18713 D42 -1.07569 -0.00042 0.00000 0.09674 0.09722 -0.97847 D43 -3.09551 -0.00019 0.00000 0.11114 0.11094 -2.98457 D44 -1.30066 -0.00023 0.00000 0.03117 0.03039 -1.27027 D45 0.92090 -0.00021 0.00000 0.06251 0.06172 0.98262 D46 2.87865 0.00008 0.00000 0.04669 0.04651 2.92516 D47 2.87559 -0.00014 0.00000 0.02594 0.02659 2.90218 D48 -1.18603 -0.00012 0.00000 0.05728 0.05792 -1.12811 D49 0.77171 0.00017 0.00000 0.04146 0.04271 0.81442 D50 0.80092 0.00071 0.00000 0.05301 0.05315 0.85406 D51 3.02248 0.00072 0.00000 0.08435 0.08448 3.10696 D52 -1.30296 0.00101 0.00000 0.06853 0.06927 -1.23369 D53 0.12242 -0.00008 0.00000 -0.19833 -0.19821 -0.07579 D54 2.29379 -0.00030 0.00000 -0.20912 -0.20884 2.08495 D55 -1.95510 -0.00029 0.00000 -0.22302 -0.22199 -2.17709 D56 -2.03193 -0.00046 0.00000 -0.21750 -0.21754 -2.24947 D57 0.13944 -0.00068 0.00000 -0.22829 -0.22817 -0.08873 D58 2.17374 -0.00066 0.00000 -0.24220 -0.24131 1.93243 D59 2.22390 0.00012 0.00000 -0.22046 -0.22132 2.00257 D60 -1.88792 -0.00010 0.00000 -0.23125 -0.23195 -2.11987 D61 0.14638 -0.00008 0.00000 -0.24515 -0.24510 -0.09872 D62 0.13763 -0.00058 0.00000 -0.07933 -0.07952 0.05811 D63 -1.68931 -0.00012 0.00000 -0.10743 -0.10720 -1.79650 D64 1.94111 -0.00011 0.00000 -0.07292 -0.07342 1.86769 D65 1.90001 -0.00033 0.00000 -0.06296 -0.06364 1.83636 D66 0.07306 0.00013 0.00000 -0.09106 -0.09131 -0.01825 D67 -2.57971 0.00014 0.00000 -0.05655 -0.05754 -2.63725 D68 -1.77497 -0.00025 0.00000 -0.02129 -0.02139 -1.79636 D69 2.68127 0.00021 0.00000 -0.04939 -0.04906 2.63221 D70 0.02850 0.00022 0.00000 -0.01488 -0.01529 0.01322 D71 -1.99691 -0.00038 0.00000 0.09135 0.09239 -1.90452 D72 1.13911 0.00006 0.00000 0.12699 0.12812 1.26724 D73 2.62160 -0.00004 0.00000 0.10810 0.10736 2.72895 D74 -0.52556 0.00041 0.00000 0.14373 0.14309 -0.38247 D75 -0.02349 -0.00017 0.00000 0.05455 0.05426 0.03077 D76 3.11253 0.00027 0.00000 0.09018 0.09000 -3.08066 D77 1.89556 0.00007 0.00000 -0.00065 -0.00233 1.89323 D78 -1.24408 0.00018 0.00000 -0.00710 -0.00829 -1.25237 D79 -0.02465 -0.00022 0.00000 -0.02921 -0.02907 -0.05372 D80 3.11889 -0.00010 0.00000 -0.03567 -0.03503 3.08387 D81 -2.70520 -0.00039 0.00000 0.00613 0.00569 -2.69951 D82 0.43834 -0.00027 0.00000 -0.00032 -0.00026 0.43808 D83 0.00811 0.00004 0.00000 -0.07317 -0.07258 -0.06447 D84 -3.12909 -0.00031 0.00000 -0.10122 -0.10083 3.05326 D85 0.00968 0.00012 0.00000 0.06359 0.06344 0.07312 D86 -3.13346 0.00003 0.00000 0.06876 0.06813 -3.06533 Item Value Threshold Converged? Maximum Force 0.009345 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.363847 0.001800 NO RMS Displacement 0.085406 0.001200 NO Predicted change in Energy=-2.441387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468140 1.387310 0.745218 2 6 0 -0.186036 1.066483 0.269792 3 6 0 -1.004166 3.644646 0.076050 4 6 0 -1.875455 2.719395 0.656332 5 1 0 -2.055192 0.657720 1.320756 6 1 0 -2.784154 3.059050 1.174721 7 6 0 0.328901 1.768920 -0.959247 8 1 0 1.446683 1.678229 -1.030451 9 1 0 -0.087749 1.225295 -1.853587 10 6 0 -0.090588 3.226433 -1.023277 11 1 0 0.816907 3.890922 -1.034170 12 1 0 -0.620921 3.409573 -1.999745 13 1 0 -1.195926 4.728723 0.153486 14 1 0 0.242923 0.071147 0.471646 15 6 0 0.458031 3.473311 1.729885 16 1 0 -0.227644 4.031547 2.369251 17 6 0 0.801448 2.105950 1.823492 18 1 0 0.426393 1.412011 2.580097 19 6 0 1.619219 4.174638 1.119948 20 6 0 2.185405 1.980166 1.284612 21 8 0 2.619981 3.225991 0.819377 22 8 0 2.986612 1.069619 1.169389 23 8 0 1.883793 5.338443 0.864221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404547 0.000000 3 C 2.399713 2.711788 0.000000 4 C 1.395800 2.394926 1.397126 0.000000 5 H 1.099170 2.182970 3.402304 2.173538 0.000000 6 H 2.170502 3.396974 2.172178 1.099921 2.513781 7 C 2.506030 1.506358 2.523342 2.893559 3.480959 8 H 3.425468 2.175003 3.331336 3.868574 4.339671 9 H 2.947120 2.131577 3.227472 3.424605 3.777489 10 C 2.899586 2.519231 1.489310 2.502783 3.994051 11 H 3.828281 3.268588 2.146985 3.388080 4.924248 12 H 3.513140 3.290896 2.123926 3.017441 4.544839 13 H 3.404305 3.800712 1.103627 2.179911 4.321334 14 H 2.175974 1.102472 3.805472 3.396300 2.519204 15 C 3.005179 2.887821 2.214169 2.676951 3.796212 16 H 3.341901 3.633326 2.451825 2.714980 3.977685 17 C 2.613455 2.114142 2.946418 2.984022 3.241991 18 H 2.637545 2.414946 3.647109 3.272404 2.883255 19 C 4.176291 3.693553 2.872763 3.813846 5.090219 20 C 3.740430 2.736495 3.795323 4.175139 4.442165 21 O 4.483189 3.583189 3.723204 4.526827 5.357671 22 O 4.486164 3.297724 4.873650 5.159912 5.060866 23 O 5.182767 4.784054 3.439545 4.586347 6.134590 6 7 8 9 10 6 H 0.000000 7 C 3.988654 0.000000 8 H 4.966833 1.123713 0.000000 9 H 4.450158 1.126486 1.799218 0.000000 10 C 3.480590 1.518030 2.181786 2.166559 0.000000 11 H 4.305676 2.178682 2.300574 2.931794 1.124816 12 H 3.857419 2.162531 2.865671 2.253154 1.126181 13 H 2.520555 3.510514 4.206020 4.186933 2.205316 14 H 4.311040 2.221999 2.507597 2.616889 3.507400 15 C 3.315355 3.186385 3.437907 4.265293 2.818125 16 H 2.984693 4.063018 4.460880 5.072177 3.489446 17 C 3.766410 2.842626 2.957070 3.884216 3.186739 18 H 3.872393 3.558629 3.761372 4.467299 4.067395 19 C 4.542822 3.431537 3.299400 4.522640 2.901025 20 C 5.086510 2.919954 2.448753 3.947829 3.472705 21 O 5.418377 3.245859 2.682174 4.298758 3.277584 22 O 6.104065 3.476139 2.753377 4.314432 4.350724 23 O 5.204015 4.299327 4.144636 5.309561 3.452740 11 12 13 14 15 11 H 0.000000 12 H 1.797604 0.000000 13 H 2.482727 2.589825 0.000000 14 H 4.145795 4.242533 4.885133 0.000000 15 C 2.818366 3.883084 2.607042 3.633752 0.000000 16 H 3.562883 4.430535 2.516592 4.416684 1.091131 17 C 3.369361 4.282488 3.695587 2.505965 1.412930 18 H 4.400048 5.105103 4.418250 2.505423 2.229981 19 C 2.316123 3.916125 3.027557 4.376428 1.487360 20 C 3.301594 4.550348 4.501934 2.842271 2.326278 21 O 2.669990 4.299371 4.154847 3.965395 2.358859 22 O 4.186054 5.341638 5.649313 3.001937 3.533499 23 O 2.614852 4.265727 3.218939 5.530911 2.502177 16 17 18 19 20 16 H 0.000000 17 C 2.250512 0.000000 18 H 2.708171 1.093009 0.000000 19 C 2.234309 2.333065 3.344693 0.000000 20 C 3.347747 1.490487 2.257256 2.272309 0.000000 21 O 3.340658 2.360042 3.347011 1.411310 1.399064 22 O 4.532563 2.505349 2.943137 3.393133 1.218321 23 O 2.903663 3.541282 4.526048 1.220589 3.397900 21 22 23 21 O 0.000000 22 O 2.215145 0.000000 23 O 2.237507 4.419525 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 2.286286 -0.773063 -0.625294 2 6 0 1.281443 -1.357782 0.162834 3 6 0 1.438686 1.348886 0.107873 4 6 0 2.350409 0.620815 -0.660655 5 1 0 2.883151 -1.380551 -1.320193 6 1 0 2.990362 1.129788 -1.396340 7 6 0 0.916370 -0.708572 1.472171 8 1 0 -0.090411 -1.062083 1.824525 9 1 0 1.660221 -1.064059 2.239821 10 6 0 0.954011 0.807632 1.407942 11 1 0 -0.062391 1.230775 1.638352 12 1 0 1.639275 1.188875 2.216243 13 1 0 1.323938 2.437769 -0.030537 14 1 0 1.084201 -2.439996 0.089680 15 6 0 -0.285513 0.700554 -1.120683 16 1 0 0.060822 1.357423 -1.920147 17 6 0 -0.281949 -0.712290 -1.105530 18 1 0 0.063684 -1.350745 -1.922587 19 6 0 -1.404682 1.144013 -0.247159 20 6 0 -1.416523 -1.128221 -0.233008 21 8 0 -2.028422 0.006964 0.309498 22 8 0 -1.907662 -2.194306 0.093412 23 8 0 -1.886927 2.224965 0.050869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233113 0.8857374 0.6799894 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 471.1710198636 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=899243. SCF Done: E(RAM1) = -0.491270509756E-01 A.U. after 15 cycles Convg = 0.8098D-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 0.005669311 0.003235369 -0.002033588 2 6 -0.001495009 0.004041542 -0.005690444 3 6 0.003127769 -0.003102717 0.004666554 4 6 0.002002926 0.001035444 -0.000718389 5 1 0.000252362 0.000089067 -0.000270110 6 1 -0.000215455 -0.000251493 -0.000691973 7 6 -0.004628331 -0.006407250 0.009281804 8 1 -0.000656626 0.000255473 0.001544487 9 1 0.000029609 -0.000321220 0.000982269 10 6 -0.001031808 0.002631544 -0.001694533 11 1 -0.000052930 -0.000222800 -0.001708769 12 1 -0.000661015 0.000386479 0.000116249 13 1 -0.000297276 -0.001678595 0.000365022 14 1 0.000237658 0.000175305 -0.000972818 15 6 -0.002989600 0.002755100 -0.004669089 16 1 -0.001185732 -0.001934634 0.000654232 17 6 -0.001110190 0.000993280 -0.002210570 18 1 0.000872506 -0.000365510 0.000359704 19 6 -0.000671165 0.000443824 0.002975675 20 6 -0.002864900 -0.003261258 0.002062176 21 8 0.002446686 0.009521562 -0.000999364 22 8 0.003107343 -0.007590727 -0.000087081 23 8 0.000113867 -0.000427785 -0.001261445 ------------------------------------------------------------------- Cartesian Forces: Max 0.009521562 RMS 0.002868230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011245295 RMS 0.001698988 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 28 29 30 31 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 --- -0.07863 0.00184 0.00225 0.00474 0.00768 Eigenvalues --- 0.01023 0.01082 0.01438 0.01792 0.02074 Eigenvalues --- 0.02285 0.02669 0.02854 0.02939 0.03109 Eigenvalues --- 0.03312 0.03569 0.03640 0.03788 0.03841 Eigenvalues --- 0.03891 0.04164 0.04282 0.04577 0.05972 Eigenvalues --- 0.06200 0.06577 0.06670 0.07377 0.08113 Eigenvalues --- 0.09119 0.09590 0.10005 0.10445 0.11810 Eigenvalues --- 0.12312 0.13326 0.15219 0.16259 0.22073 Eigenvalues --- 0.27164 0.29639 0.30959 0.33130 0.33230 Eigenvalues --- 0.35161 0.36073 0.39083 0.39637 0.39901 Eigenvalues --- 0.40138 0.40286 0.40584 0.40721 0.40935 Eigenvalues --- 0.42606 0.44740 0.45970 0.48613 0.52356 Eigenvalues --- 0.67309 0.95764 0.97025 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 -0.59694 -0.54750 0.15148 0.14975 -0.12185 D4 D82 D69 R1 D1 1 -0.12116 0.11891 -0.11482 0.11254 -0.11119 RFO step: Lambda0=5.676600325D-05 Lambda=-2.33266116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03405571 RMS(Int)= 0.00068440 Iteration 2 RMS(Cart)= 0.00081196 RMS(Int)= 0.00020937 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00020937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65421 -0.00601 0.00000 -0.01734 -0.01723 2.63698 R2 2.63768 -0.00293 0.00000 0.00197 0.00210 2.63978 R3 2.07713 -0.00034 0.00000 0.00055 0.00055 2.07768 R4 2.84660 -0.01125 0.00000 -0.02631 -0.02623 2.82038 R5 2.08337 -0.00024 0.00000 -0.00042 -0.00042 2.08295 R6 3.99515 -0.00084 0.00000 0.10286 0.10274 4.09789 R7 2.64019 -0.00438 0.00000 -0.00476 -0.00475 2.63544 R8 2.81439 -0.00080 0.00000 0.00054 0.00059 2.81498 R9 2.08555 -0.00157 0.00000 -0.00207 -0.00207 2.08348 R10 4.18417 -0.00330 0.00000 -0.07766 -0.07773 4.10645 R11 2.07855 -0.00023 0.00000 -0.00064 -0.00064 2.07791 R12 2.12351 -0.00077 0.00000 0.00018 0.00018 2.12369 R13 2.12875 -0.00064 0.00000 -0.00031 -0.00031 2.12844 R14 2.86866 0.00226 0.00000 0.00645 0.00662 2.87528 R15 2.12559 -0.00016 0.00000 -0.00124 -0.00124 2.12435 R16 2.12817 0.00027 0.00000 -0.00013 -0.00013 2.12804 R17 2.06194 0.00014 0.00000 0.00260 0.00260 2.06454 R18 2.67005 0.00119 0.00000 -0.00470 -0.00492 2.66513 R19 2.81070 0.00010 0.00000 0.00165 0.00176 2.81246 R20 2.06549 0.00018 0.00000 -0.00071 -0.00071 2.06478 R21 2.81661 0.00121 0.00000 -0.00442 -0.00448 2.81213 R22 2.66699 0.00040 0.00000 -0.00245 -0.00246 2.66453 R23 2.30658 -0.00012 0.00000 0.00010 0.00010 2.30668 R24 2.64385 0.00864 0.00000 0.01844 0.01833 2.66218 R25 2.30229 0.00772 0.00000 0.00365 0.00365 2.30594 A1 2.05196 0.00161 0.00000 0.00791 0.00794 2.05990 A2 2.10964 -0.00090 0.00000 -0.00120 -0.00124 2.10841 A3 2.10709 -0.00064 0.00000 -0.00520 -0.00524 2.10185 A4 2.07339 -0.00049 0.00000 0.01253 0.01161 2.08500 A5 2.09372 0.00068 0.00000 0.01126 0.01101 2.10473 A6 1.63614 -0.00099 0.00000 -0.02121 -0.02095 1.61519 A7 2.02348 -0.00037 0.00000 -0.00120 -0.00147 2.02201 A8 1.78305 0.00154 0.00000 -0.03217 -0.03218 1.75087 A9 1.69875 -0.00009 0.00000 0.00399 0.00401 1.70276 A10 2.09805 -0.00063 0.00000 -0.00628 -0.00679 2.09126 A11 2.10950 -0.00048 0.00000 -0.00855 -0.00859 2.10091 A12 1.62117 -0.00056 0.00000 -0.00193 -0.00180 1.61937 A13 2.01996 0.00085 0.00000 0.00271 0.00257 2.02253 A14 1.69564 0.00186 0.00000 0.04007 0.04006 1.73570 A15 1.70959 -0.00057 0.00000 -0.00349 -0.00364 1.70595 A16 2.06745 -0.00016 0.00000 -0.00375 -0.00381 2.06364 A17 2.10107 0.00002 0.00000 -0.00070 -0.00069 2.10038 A18 2.10187 0.00017 0.00000 0.00451 0.00455 2.10642 A19 1.93275 -0.00106 0.00000 -0.00771 -0.00763 1.92513 A20 1.87160 -0.00160 0.00000 -0.00023 -0.00019 1.87141 A21 1.96890 0.00262 0.00000 0.01191 0.01168 1.98058 A22 1.85320 0.00082 0.00000 0.00265 0.00260 1.85580 A23 1.92804 -0.00073 0.00000 -0.00619 -0.00601 1.92204 A24 1.90461 -0.00016 0.00000 -0.00066 -0.00071 1.90390 A25 1.99105 -0.00336 0.00000 -0.00833 -0.00863 1.98242 A26 1.91364 0.00180 0.00000 0.00942 0.00951 1.92315 A27 1.88124 0.00053 0.00000 -0.00592 -0.00583 1.87542 A28 1.92268 0.00062 0.00000 -0.00315 -0.00293 1.91974 A29 1.89953 0.00141 0.00000 0.00548 0.00542 1.90495 A30 1.84987 -0.00084 0.00000 0.00324 0.00321 1.85308 A31 1.55389 -0.00021 0.00000 0.00963 0.00994 1.56384 A32 1.85968 -0.00033 0.00000 0.01268 0.01222 1.87190 A33 1.74444 0.00107 0.00000 -0.00078 -0.00054 1.74390 A34 2.22563 -0.00074 0.00000 -0.02471 -0.02454 2.20109 A35 2.08249 0.00015 0.00000 0.01602 0.01581 2.09830 A36 1.86893 0.00039 0.00000 -0.00151 -0.00168 1.86724 A37 1.88978 -0.00076 0.00000 -0.01020 -0.01093 1.87885 A38 1.60709 -0.00026 0.00000 -0.03941 -0.03909 1.56800 A39 1.69764 0.00089 0.00000 0.03372 0.03396 1.73160 A40 2.18569 -0.00001 0.00000 0.01138 0.01107 2.19676 A41 1.85813 0.00141 0.00000 0.00896 0.00878 1.86691 A42 2.11216 -0.00137 0.00000 -0.00931 -0.00903 2.10314 A43 1.90074 0.00110 0.00000 0.00246 0.00218 1.90291 A44 2.35284 0.00024 0.00000 0.00004 0.00005 2.35289 A45 2.02927 -0.00133 0.00000 -0.00191 -0.00190 2.02737 A46 1.91081 -0.00229 0.00000 -0.00644 -0.00689 1.90392 A47 2.35731 -0.00197 0.00000 -0.00313 -0.00291 2.35440 A48 2.01506 0.00426 0.00000 0.00958 0.00980 2.02486 A49 1.88333 -0.00056 0.00000 0.00089 0.00029 1.88362 D1 -0.64628 -0.00033 0.00000 0.04084 0.04095 -0.60532 D2 2.96226 0.00018 0.00000 -0.01235 -0.01264 2.94962 D3 1.20507 0.00076 0.00000 -0.00628 -0.00648 1.19858 D4 2.67609 -0.00068 0.00000 0.03201 0.03223 2.70832 D5 0.00145 -0.00017 0.00000 -0.02118 -0.02136 -0.01991 D6 -1.75575 0.00041 0.00000 -0.01511 -0.01521 -1.77095 D7 0.02528 -0.00027 0.00000 -0.02651 -0.02645 -0.00117 D8 -2.94587 -0.00055 0.00000 -0.02736 -0.02721 -2.97309 D9 2.98637 0.00005 0.00000 -0.01726 -0.01733 2.96904 D10 0.01522 -0.00023 0.00000 -0.01811 -0.01810 -0.00288 D11 2.81915 0.00005 0.00000 -0.05923 -0.05936 2.75979 D12 -1.44937 -0.00043 0.00000 -0.06025 -0.06034 -1.50972 D13 0.64805 -0.00012 0.00000 -0.05404 -0.05424 0.59381 D14 -0.77102 -0.00017 0.00000 -0.00504 -0.00515 -0.77617 D15 1.24364 -0.00065 0.00000 -0.00606 -0.00614 1.23751 D16 -2.94211 -0.00034 0.00000 0.00015 -0.00004 -2.94215 D17 1.05242 0.00046 0.00000 -0.01876 -0.01870 1.03372 D18 3.06708 -0.00002 0.00000 -0.01978 -0.01968 3.04740 D19 -1.11868 0.00029 0.00000 -0.01357 -0.01358 -1.13226 D20 -1.08672 0.00083 0.00000 0.04205 0.04142 -1.04530 D21 1.15270 0.00047 0.00000 0.03369 0.03383 1.18653 D22 -3.00761 -0.00086 0.00000 0.02153 0.02128 -2.98633 D23 1.01684 0.00035 0.00000 0.04247 0.04211 1.05895 D24 -3.02692 -0.00001 0.00000 0.03410 0.03452 -2.99240 D25 -0.90405 -0.00134 0.00000 0.02195 0.02197 -0.88208 D26 3.08696 0.00033 0.00000 0.03396 0.03352 3.12048 D27 -0.95680 -0.00002 0.00000 0.02560 0.02593 -0.93088 D28 1.16606 -0.00135 0.00000 0.01344 0.01338 1.17945 D29 0.56980 0.00070 0.00000 0.02496 0.02501 0.59481 D30 -2.74231 0.00097 0.00000 0.02528 0.02524 -2.71707 D31 -2.93901 0.00006 0.00000 -0.01296 -0.01274 -2.95175 D32 0.03207 0.00032 0.00000 -0.01264 -0.01251 0.01955 D33 -1.17551 -0.00104 0.00000 -0.01970 -0.01953 -1.19504 D34 1.79556 -0.00077 0.00000 -0.01937 -0.01930 1.77627 D35 -0.51585 -0.00060 0.00000 -0.03895 -0.03877 -0.55463 D36 -2.68145 -0.00036 0.00000 -0.03605 -0.03596 -2.71741 D37 1.59564 -0.00059 0.00000 -0.04157 -0.04150 1.55413 D38 2.97490 0.00026 0.00000 -0.00073 -0.00050 2.97440 D39 0.80930 0.00050 0.00000 0.00218 0.00232 0.81162 D40 -1.19680 0.00028 0.00000 -0.00334 -0.00323 -1.20003 D41 1.18713 -0.00026 0.00000 -0.01829 -0.01824 1.16889 D42 -0.97847 -0.00002 0.00000 -0.01539 -0.01542 -0.99390 D43 -2.98457 -0.00025 0.00000 -0.02091 -0.02097 -3.00554 D44 -1.27027 0.00108 0.00000 0.06453 0.06445 -1.20583 D45 0.98262 0.00014 0.00000 0.04452 0.04474 1.02736 D46 2.92516 0.00088 0.00000 0.04643 0.04644 2.97160 D47 2.90218 0.00157 0.00000 0.06588 0.06593 2.96811 D48 -1.12811 0.00062 0.00000 0.04587 0.04622 -1.08189 D49 0.81442 0.00136 0.00000 0.04778 0.04793 0.86235 D50 0.85406 0.00039 0.00000 0.05492 0.05483 0.90889 D51 3.10696 -0.00055 0.00000 0.03492 0.03512 -3.14111 D52 -1.23369 0.00019 0.00000 0.03683 0.03682 -1.19687 D53 -0.07579 0.00026 0.00000 0.05094 0.05090 -0.02489 D54 2.08495 0.00063 0.00000 0.05475 0.05479 2.13974 D55 -2.17709 0.00078 0.00000 0.06003 0.06012 -2.11697 D56 -2.24947 0.00027 0.00000 0.05698 0.05692 -2.19255 D57 -0.08873 0.00065 0.00000 0.06080 0.06081 -0.02792 D58 1.93243 0.00079 0.00000 0.06608 0.06614 1.99856 D59 2.00257 -0.00021 0.00000 0.05771 0.05761 2.06018 D60 -2.11987 0.00016 0.00000 0.06153 0.06150 -2.05837 D61 -0.09872 0.00031 0.00000 0.06681 0.06683 -0.03189 D62 0.05811 -0.00037 0.00000 -0.04881 -0.04880 0.00931 D63 -1.79650 0.00062 0.00000 0.00632 0.00663 -1.78987 D64 1.86769 0.00092 0.00000 -0.01124 -0.01134 1.85635 D65 1.83636 -0.00127 0.00000 -0.03663 -0.03696 1.79940 D66 -0.01825 -0.00028 0.00000 0.01850 0.01847 0.00022 D67 -2.63725 0.00001 0.00000 0.00094 0.00050 -2.63675 D68 -1.79636 -0.00159 0.00000 -0.05249 -0.05250 -1.84886 D69 2.63221 -0.00060 0.00000 0.00264 0.00293 2.63514 D70 0.01322 -0.00031 0.00000 -0.01492 -0.01505 -0.00183 D71 -1.90452 -0.00013 0.00000 -0.03163 -0.03135 -1.93588 D72 1.26724 -0.00039 0.00000 -0.05803 -0.05768 1.20956 D73 2.72895 -0.00054 0.00000 -0.04595 -0.04627 2.68268 D74 -0.38247 -0.00080 0.00000 -0.07235 -0.07259 -0.45506 D75 0.03077 0.00005 0.00000 -0.01858 -0.01876 0.01201 D76 -3.08066 -0.00021 0.00000 -0.04499 -0.04508 -3.12574 D77 1.89323 0.00055 0.00000 0.04858 0.04832 1.94155 D78 -1.25237 0.00015 0.00000 0.05221 0.05204 -1.20033 D79 -0.05372 0.00068 0.00000 0.04484 0.04479 -0.00893 D80 3.08387 0.00028 0.00000 0.04848 0.04850 3.13237 D81 -2.69951 0.00051 0.00000 0.02098 0.02106 -2.67844 D82 0.43808 0.00012 0.00000 0.02462 0.02478 0.46285 D83 -0.06447 0.00039 0.00000 0.04677 0.04688 -0.01758 D84 3.05326 0.00062 0.00000 0.06768 0.06771 3.12097 D85 0.07312 -0.00071 0.00000 -0.05678 -0.05668 0.01645 D86 -3.06533 -0.00039 0.00000 -0.05959 -0.05958 -3.12491 Item Value Threshold Converged? Maximum Force 0.011245 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.129415 0.001800 NO RMS Displacement 0.034026 0.001200 NO Predicted change in Energy=-1.323926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475230 1.400208 0.744552 2 6 0 -0.223759 1.041014 0.242534 3 6 0 -0.963330 3.645861 0.085172 4 6 0 -1.854995 2.741975 0.662124 5 1 0 -2.071666 0.687816 1.332410 6 1 0 -2.756047 3.097237 1.182676 7 6 0 0.313377 1.742131 -0.960553 8 1 0 1.432152 1.644252 -1.001809 9 1 0 -0.085217 1.203733 -1.866007 10 6 0 -0.087053 3.208034 -1.037067 11 1 0 0.830834 3.855066 -1.087742 12 1 0 -0.650578 3.387421 -1.995394 13 1 0 -1.142738 4.731081 0.160543 14 1 0 0.195573 0.041677 0.443626 15 6 0 0.446464 3.467282 1.729157 16 1 0 -0.262021 3.981767 2.382551 17 6 0 0.820678 2.110140 1.813701 18 1 0 0.451002 1.388601 2.546208 19 6 0 1.605433 4.202826 1.154030 20 6 0 2.209274 2.009039 1.288280 21 8 0 2.644531 3.287647 0.887861 22 8 0 3.009559 1.100079 1.138784 23 8 0 1.834080 5.370634 0.882157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395429 0.000000 3 C 2.395784 2.712371 0.000000 4 C 1.396909 2.393795 1.394614 0.000000 5 H 1.099462 2.174245 3.396181 2.171590 0.000000 6 H 2.170795 3.394761 2.172403 1.099582 2.509205 7 C 2.494676 1.492481 2.519465 2.886971 3.472418 8 H 3.400324 2.157389 3.305495 3.844347 4.317417 9 H 2.964078 2.119343 3.246870 3.448151 3.800266 10 C 2.892997 2.520326 1.489622 2.496012 3.988058 11 H 3.834261 3.286441 2.153721 3.393328 4.930833 12 H 3.483729 3.270493 2.119754 2.988247 4.514603 13 H 3.397990 3.803662 1.102530 2.171505 4.310937 14 H 2.174338 1.102248 3.802852 3.397673 2.519485 15 C 2.989172 2.923359 2.173039 2.638436 3.771448 16 H 3.289280 3.637192 2.425411 2.652266 3.902272 17 C 2.630261 2.168512 2.920434 2.980699 3.258880 18 H 2.637512 2.425497 3.626604 3.270935 2.885872 19 C 4.184833 3.764815 2.837466 3.788221 5.090008 20 C 3.773842 2.819629 3.767236 4.177026 4.480404 21 O 4.533806 3.700121 3.713393 4.538110 5.403634 22 O 4.512076 3.355756 4.834764 5.156250 5.101598 23 O 5.170565 4.836262 3.381646 4.535144 6.114439 6 7 8 9 10 6 H 0.000000 7 C 3.981344 0.000000 8 H 4.942079 1.123806 0.000000 9 H 4.473607 1.126321 1.800918 0.000000 10 C 3.473192 1.521535 2.180514 2.168955 0.000000 11 H 4.312170 2.179090 2.292743 2.911085 1.124160 12 H 3.823262 2.169581 2.891991 2.259395 1.126112 13 H 2.513358 3.508696 4.184451 4.203266 2.206448 14 H 4.312158 2.208425 2.487299 2.600697 3.506871 15 C 3.269809 3.198187 3.428293 4.281536 2.829107 16 H 2.905556 4.064898 4.448381 5.079270 3.510423 17 C 3.763710 2.844164 2.918570 3.896469 3.186884 18 H 3.881213 3.527222 3.690046 4.448523 4.054590 19 C 4.499517 3.492262 3.350219 4.579682 2.941944 20 C 5.084263 2.953458 2.445709 3.982805 3.481084 21 O 5.411969 3.352541 2.782348 4.402047 3.342640 22 O 6.101866 3.476902 2.714125 4.314760 4.332068 23 O 5.131072 4.344439 4.194854 5.347820 3.471457 11 12 13 14 15 11 H 0.000000 12 H 1.799195 0.000000 13 H 2.494114 2.587607 0.000000 14 H 4.158195 4.225967 4.884847 0.000000 15 C 2.869327 3.883575 2.565794 3.667466 0.000000 16 H 3.640511 4.435158 2.504886 4.415103 1.092506 17 C 3.385741 4.278463 3.668414 2.558594 1.410326 18 H 4.408324 5.082805 4.404949 2.510040 2.233497 19 C 2.397182 3.958957 2.969598 4.450567 1.488290 20 C 3.309591 4.567406 4.462878 2.939208 2.329881 21 O 2.741253 4.379595 4.117754 4.090362 2.360412 22 O 4.158632 5.334005 5.602026 3.085770 3.538594 23 O 2.680290 4.288002 3.129089 5.592388 2.503125 16 17 18 19 20 16 H 0.000000 17 C 2.235803 0.000000 18 H 2.694382 1.092633 0.000000 19 C 2.246223 2.330310 3.345256 0.000000 20 C 3.346100 1.488116 2.249189 2.279331 0.000000 21 O 3.341250 2.360115 3.341865 1.410008 1.408766 22 O 4.533687 2.503385 2.934332 3.405707 1.220251 23 O 2.928101 3.539149 4.531948 1.220643 3.406762 21 22 23 21 O 0.000000 22 O 2.231963 0.000000 23 O 2.235106 4.436806 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 2.305737 -0.695609 -0.664864 2 6 0 1.369985 -1.350967 0.136447 3 6 0 1.370421 1.361399 0.131178 4 6 0 2.305198 0.701300 -0.665948 5 1 0 2.910659 -1.252754 -1.394572 6 1 0 2.912377 1.256450 -1.395483 7 6 0 0.976583 -0.751695 1.445495 8 1 0 -0.023661 -1.147561 1.770675 9 1 0 1.721857 -1.106168 2.211989 10 6 0 0.959198 0.769704 1.434928 11 1 0 -0.059632 1.144482 1.726926 12 1 0 1.670913 1.152642 2.219116 13 1 0 1.216079 2.447967 0.025724 14 1 0 1.208956 -2.436861 0.037176 15 6 0 -0.297444 0.707996 -1.099019 16 1 0 0.053690 1.355736 -1.905684 17 6 0 -0.288006 -0.702295 -1.101590 18 1 0 0.073060 -1.338566 -1.913155 19 6 0 -1.433783 1.133595 -0.237273 20 6 0 -1.416934 -1.145673 -0.239369 21 8 0 -2.076630 -0.012093 0.274850 22 8 0 -1.869079 -2.227409 0.098898 23 8 0 -1.903044 2.209267 0.098424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194115 0.8805733 0.6754865 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5060882671 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=899243. SCF Done: E(RAM1) = -0.503776139165E-01 A.U. after 15 cycles Convg = 0.5684D-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 0.001043702 0.000383758 -0.000265037 2 6 -0.000282413 0.001084925 -0.001220369 3 6 -0.000063447 -0.000399128 0.000308804 4 6 0.000090463 0.000001250 -0.000044438 5 1 0.000001616 0.000008310 -0.000103423 6 1 -0.000035842 -0.000023772 -0.000082984 7 6 -0.000709772 -0.001099393 0.001644811 8 1 -0.000014861 0.000136811 0.000449073 9 1 0.000119757 -0.000120843 0.000153989 10 6 0.000085613 0.000316840 -0.000155627 11 1 -0.000026048 0.000061358 -0.000189315 12 1 -0.000183291 -0.000028219 0.000066588 13 1 0.000222190 -0.000190214 0.000040050 14 1 -0.000081450 0.000150235 0.000008151 15 6 -0.000143692 0.000114012 -0.000126206 16 1 -0.000185985 -0.000221532 0.000003129 17 6 0.000061536 0.000100226 -0.000175471 18 1 0.000075971 -0.000105588 -0.000099551 19 6 -0.000018198 0.000029106 0.000008572 20 6 -0.000419077 -0.000086442 -0.000165985 21 8 -0.000046358 0.001108258 -0.000108636 22 8 0.000405032 -0.000827778 0.000040021 23 8 0.000104556 -0.000392179 0.000013855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644811 RMS 0.000417627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002117062 RMS 0.000244543 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 17 18 19 28 29 30 31 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 --- -0.07863 0.00120 0.00420 0.00572 0.00754 Eigenvalues --- 0.01042 0.01087 0.01442 0.01790 0.02078 Eigenvalues --- 0.02307 0.02669 0.02864 0.02936 0.03134 Eigenvalues --- 0.03346 0.03575 0.03643 0.03787 0.03851 Eigenvalues --- 0.03939 0.04171 0.04281 0.04578 0.05974 Eigenvalues --- 0.06211 0.06588 0.06680 0.07381 0.08162 Eigenvalues --- 0.09126 0.09604 0.10006 0.10453 0.11817 Eigenvalues --- 0.12624 0.13416 0.15254 0.16331 0.22170 Eigenvalues --- 0.27243 0.29776 0.30978 0.33161 0.33291 Eigenvalues --- 0.35253 0.36066 0.39110 0.39663 0.39901 Eigenvalues --- 0.40139 0.40294 0.40591 0.40723 0.40956 Eigenvalues --- 0.42628 0.44771 0.46029 0.48702 0.52385 Eigenvalues --- 0.67261 0.95801 0.97044 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 -0.59885 -0.54419 0.15223 0.15080 -0.12739 D4 D82 D69 R1 D1 1 -0.12128 0.11740 -0.11517 0.11414 -0.11054 RFO step: Lambda0=2.763983601D-07 Lambda=-8.47225575D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00907991 RMS(Int)= 0.00004410 Iteration 2 RMS(Cart)= 0.00005096 RMS(Int)= 0.00001539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63698 -0.00092 0.00000 -0.00282 -0.00283 2.63415 R2 2.63978 -0.00034 0.00000 -0.00036 -0.00037 2.63941 R3 2.07768 -0.00006 0.00000 0.00004 0.00004 2.07772 R4 2.82038 -0.00212 0.00000 -0.00614 -0.00614 2.81424 R5 2.08295 -0.00017 0.00000 0.00006 0.00006 2.08300 R6 4.09789 -0.00043 0.00000 -0.00034 -0.00035 4.09755 R7 2.63544 -0.00044 0.00000 -0.00086 -0.00086 2.63458 R8 2.81498 -0.00023 0.00000 0.00025 0.00026 2.81523 R9 2.08348 -0.00022 0.00000 -0.00060 -0.00060 2.08288 R10 4.10645 -0.00031 0.00000 -0.00125 -0.00125 4.10520 R11 2.07791 -0.00002 0.00000 -0.00017 -0.00017 2.07774 R12 2.12369 -0.00004 0.00000 0.00029 0.00029 2.12398 R13 2.12844 -0.00011 0.00000 -0.00022 -0.00022 2.12822 R14 2.87528 0.00020 0.00000 0.00162 0.00163 2.87692 R15 2.12435 0.00002 0.00000 -0.00031 -0.00031 2.12405 R16 2.12804 0.00003 0.00000 0.00015 0.00015 2.12819 R17 2.06454 0.00002 0.00000 -0.00006 -0.00006 2.06448 R18 2.66513 -0.00017 0.00000 -0.00017 -0.00017 2.66495 R19 2.81246 -0.00002 0.00000 -0.00071 -0.00071 2.81175 R20 2.06478 -0.00002 0.00000 -0.00004 -0.00004 2.06474 R21 2.81213 0.00011 0.00000 0.00060 0.00060 2.81273 R22 2.66453 -0.00027 0.00000 -0.00065 -0.00066 2.66387 R23 2.30668 -0.00036 0.00000 -0.00020 -0.00020 2.30648 R24 2.66218 0.00075 0.00000 0.00169 0.00168 2.66386 R25 2.30594 0.00088 0.00000 0.00069 0.00069 2.30663 A1 2.05990 0.00024 0.00000 0.00134 0.00133 2.06123 A2 2.10841 -0.00012 0.00000 -0.00037 -0.00036 2.10804 A3 2.10185 -0.00011 0.00000 -0.00046 -0.00045 2.10140 A4 2.08500 0.00008 0.00000 0.00337 0.00337 2.08837 A5 2.10473 0.00001 0.00000 -0.00228 -0.00228 2.10245 A6 1.61519 0.00012 0.00000 0.00463 0.00465 1.61984 A7 2.02201 -0.00007 0.00000 0.00015 0.00017 2.02217 A8 1.75087 -0.00006 0.00000 -0.00736 -0.00740 1.74347 A9 1.70276 -0.00010 0.00000 -0.00064 -0.00063 1.70213 A10 2.09126 -0.00006 0.00000 -0.00117 -0.00119 2.09007 A11 2.10091 0.00003 0.00000 0.00208 0.00207 2.10298 A12 1.61937 0.00012 0.00000 -0.00232 -0.00231 1.61706 A13 2.02253 0.00004 0.00000 -0.00042 -0.00039 2.02214 A14 1.73570 -0.00011 0.00000 0.00551 0.00549 1.74120 A15 1.70595 -0.00004 0.00000 -0.00430 -0.00430 1.70165 A16 2.06364 -0.00018 0.00000 -0.00196 -0.00197 2.06167 A17 2.10038 0.00008 0.00000 0.00062 0.00062 2.10100 A18 2.10642 0.00010 0.00000 0.00144 0.00145 2.10787 A19 1.92513 -0.00024 0.00000 -0.00063 -0.00061 1.92452 A20 1.87141 -0.00025 0.00000 0.00072 0.00073 1.87214 A21 1.98058 0.00042 0.00000 0.00129 0.00122 1.98181 A22 1.85580 0.00016 0.00000 -0.00061 -0.00062 1.85518 A23 1.92204 -0.00008 0.00000 -0.00212 -0.00210 1.91994 A24 1.90390 -0.00003 0.00000 0.00135 0.00136 1.90526 A25 1.98242 -0.00046 0.00000 -0.00212 -0.00219 1.98023 A26 1.92315 0.00015 0.00000 0.00165 0.00167 1.92482 A27 1.87542 0.00008 0.00000 -0.00231 -0.00229 1.87312 A28 1.91974 0.00017 0.00000 0.00075 0.00078 1.92052 A29 1.90495 0.00016 0.00000 0.00077 0.00078 1.90572 A30 1.85308 -0.00008 0.00000 0.00143 0.00142 1.85449 A31 1.56384 0.00003 0.00000 -0.00031 -0.00029 1.56354 A32 1.87190 -0.00006 0.00000 0.00286 0.00282 1.87472 A33 1.74390 0.00000 0.00000 -0.00677 -0.00675 1.73715 A34 2.20109 -0.00008 0.00000 -0.00187 -0.00185 2.19924 A35 2.09830 0.00009 0.00000 0.00399 0.00397 2.10227 A36 1.86724 0.00001 0.00000 -0.00005 -0.00006 1.86718 A37 1.87885 -0.00006 0.00000 -0.00351 -0.00355 1.87530 A38 1.56800 0.00000 0.00000 -0.00285 -0.00283 1.56517 A39 1.73160 -0.00006 0.00000 0.00771 0.00773 1.73933 A40 2.19676 -0.00004 0.00000 0.00180 0.00181 2.19858 A41 1.86691 0.00015 0.00000 0.00029 0.00029 1.86720 A42 2.10314 -0.00006 0.00000 -0.00248 -0.00248 2.10065 A43 1.90291 0.00017 0.00000 0.00071 0.00071 1.90363 A44 2.35289 0.00014 0.00000 0.00075 0.00075 2.35364 A45 2.02737 -0.00030 0.00000 -0.00146 -0.00146 2.02591 A46 1.90392 -0.00026 0.00000 -0.00073 -0.00073 1.90319 A47 2.35440 -0.00020 0.00000 -0.00127 -0.00128 2.35313 A48 2.02486 0.00045 0.00000 0.00201 0.00200 2.02686 A49 1.88362 -0.00007 0.00000 -0.00027 -0.00027 1.88335 D1 -0.60532 0.00002 0.00000 0.00400 0.00401 -0.60132 D2 2.94962 -0.00001 0.00000 0.00050 0.00050 2.95012 D3 1.19858 0.00003 0.00000 -0.00121 -0.00124 1.19735 D4 2.70832 -0.00004 0.00000 0.00064 0.00065 2.70898 D5 -0.01991 -0.00007 0.00000 -0.00286 -0.00285 -0.02277 D6 -1.77095 -0.00003 0.00000 -0.00458 -0.00459 -1.77554 D7 -0.00117 -0.00004 0.00000 0.00120 0.00120 0.00003 D8 -2.97309 -0.00006 0.00000 0.00038 0.00039 -2.97270 D9 2.96904 0.00002 0.00000 0.00455 0.00455 2.97359 D10 -0.00288 0.00000 0.00000 0.00373 0.00374 0.00086 D11 2.75979 -0.00005 0.00000 -0.01758 -0.01759 2.74220 D12 -1.50972 -0.00013 0.00000 -0.01823 -0.01823 -1.52795 D13 0.59381 -0.00008 0.00000 -0.01525 -0.01526 0.57855 D14 -0.77617 -0.00001 0.00000 -0.01485 -0.01485 -0.79102 D15 1.23751 -0.00008 0.00000 -0.01550 -0.01549 1.22201 D16 -2.94215 -0.00004 0.00000 -0.01252 -0.01252 -2.95467 D17 1.03372 -0.00018 0.00000 -0.01954 -0.01954 1.01419 D18 3.04740 -0.00025 0.00000 -0.02019 -0.02018 3.02722 D19 -1.13226 -0.00021 0.00000 -0.01721 -0.01720 -1.14946 D20 -1.04530 0.00012 0.00000 0.01156 0.01154 -1.03376 D21 1.18653 0.00006 0.00000 0.01151 0.01152 1.19805 D22 -2.98633 -0.00001 0.00000 0.00918 0.00918 -2.97715 D23 1.05895 0.00021 0.00000 0.01496 0.01491 1.07386 D24 -2.99240 0.00016 0.00000 0.01491 0.01489 -2.97752 D25 -0.88208 0.00009 0.00000 0.01258 0.01255 -0.86953 D26 3.12048 0.00009 0.00000 0.01312 0.01310 3.13358 D27 -0.93088 0.00004 0.00000 0.01307 0.01307 -0.91780 D28 1.17945 -0.00003 0.00000 0.01074 0.01073 1.19018 D29 0.59481 -0.00002 0.00000 0.00389 0.00389 0.59870 D30 -2.71707 -0.00001 0.00000 0.00462 0.00462 -2.71245 D31 -2.95175 0.00002 0.00000 0.00517 0.00518 -2.94657 D32 0.01955 0.00003 0.00000 0.00591 0.00591 0.02547 D33 -1.19504 0.00005 0.00000 -0.00094 -0.00092 -1.19596 D34 1.77627 0.00007 0.00000 -0.00020 -0.00019 1.77608 D35 -0.55463 -0.00002 0.00000 -0.01508 -0.01507 -0.56970 D36 -2.71741 -0.00002 0.00000 -0.01578 -0.01577 -2.73318 D37 1.55413 -0.00005 0.00000 -0.01705 -0.01705 1.53708 D38 2.97440 -0.00006 0.00000 -0.01688 -0.01687 2.95753 D39 0.81162 -0.00006 0.00000 -0.01758 -0.01757 0.79404 D40 -1.20003 -0.00009 0.00000 -0.01885 -0.01885 -1.21888 D41 1.16889 0.00003 0.00000 -0.01479 -0.01478 1.15410 D42 -0.99390 0.00003 0.00000 -0.01549 -0.01548 -1.00938 D43 -3.00554 0.00000 0.00000 -0.01676 -0.01676 -3.02230 D44 -1.20583 0.00007 0.00000 0.01291 0.01291 -1.19292 D45 1.02736 -0.00001 0.00000 0.01144 0.01146 1.03882 D46 2.97160 -0.00002 0.00000 0.00955 0.00955 2.98115 D47 2.96811 0.00013 0.00000 0.01376 0.01379 2.98190 D48 -1.08189 0.00004 0.00000 0.01230 0.01235 -1.06954 D49 0.86235 0.00003 0.00000 0.01041 0.01043 0.87278 D50 0.90889 0.00012 0.00000 0.01399 0.01400 0.92289 D51 -3.14111 0.00004 0.00000 0.01253 0.01256 -3.12855 D52 -1.19687 0.00003 0.00000 0.01063 0.01064 -1.18622 D53 -0.02489 0.00007 0.00000 0.01931 0.01931 -0.00558 D54 2.13974 0.00006 0.00000 0.02051 0.02050 2.16024 D55 -2.11697 0.00015 0.00000 0.02309 0.02310 -2.09387 D56 -2.19255 0.00013 0.00000 0.02083 0.02083 -2.17171 D57 -0.02792 0.00012 0.00000 0.02203 0.02203 -0.00589 D58 1.99856 0.00021 0.00000 0.02461 0.02462 2.02319 D59 2.06018 0.00000 0.00000 0.02199 0.02198 2.08216 D60 -2.05837 -0.00001 0.00000 0.02318 0.02317 -2.03520 D61 -0.03189 0.00008 0.00000 0.02577 0.02577 -0.00613 D62 0.00931 -0.00004 0.00000 -0.01243 -0.01243 -0.00312 D63 -1.78987 0.00003 0.00000 -0.00667 -0.00666 -1.79653 D64 1.85635 -0.00007 0.00000 -0.00506 -0.00506 1.85128 D65 1.79940 -0.00008 0.00000 -0.01141 -0.01141 1.78799 D66 0.00022 -0.00001 0.00000 -0.00565 -0.00564 -0.00542 D67 -2.63675 -0.00011 0.00000 -0.00404 -0.00404 -2.64079 D68 -1.84886 -0.00002 0.00000 -0.00597 -0.00597 -1.85483 D69 2.63514 0.00005 0.00000 -0.00021 -0.00020 2.63494 D70 -0.00183 -0.00005 0.00000 0.00140 0.00140 -0.00043 D71 -1.93588 0.00008 0.00000 0.00038 0.00040 -1.93548 D72 1.20956 0.00005 0.00000 0.00080 0.00081 1.21037 D73 2.68268 0.00002 0.00000 0.00390 0.00392 2.68660 D74 -0.45506 -0.00001 0.00000 0.00432 0.00433 -0.45073 D75 0.01201 0.00002 0.00000 0.00078 0.00078 0.01279 D76 -3.12574 -0.00001 0.00000 0.00121 0.00119 -3.12455 D77 1.94155 0.00003 0.00000 -0.00383 -0.00385 1.93770 D78 -1.20033 -0.00003 0.00000 -0.00803 -0.00804 -1.20838 D79 -0.00893 0.00007 0.00000 -0.00314 -0.00313 -0.01205 D80 3.13237 0.00002 0.00000 -0.00733 -0.00732 3.12505 D81 -2.67844 -0.00003 0.00000 -0.00306 -0.00307 -2.68151 D82 0.46285 -0.00008 0.00000 -0.00726 -0.00726 0.45560 D83 -0.01758 0.00003 0.00000 -0.00275 -0.00274 -0.02033 D84 3.12097 0.00005 0.00000 -0.00308 -0.00306 3.11791 D85 0.01645 -0.00006 0.00000 0.00361 0.00360 0.02005 D86 -3.12491 -0.00002 0.00000 0.00692 0.00691 -3.11800 Item Value Threshold Converged? Maximum Force 0.002117 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.041378 0.001800 NO RMS Displacement 0.009083 0.001200 NO Predicted change in Energy=-4.279815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479676 1.406533 0.743256 2 6 0 -0.230736 1.042254 0.242756 3 6 0 -0.958797 3.648342 0.084975 4 6 0 -1.854798 2.749473 0.661947 5 1 0 -2.080996 0.695268 1.327533 6 1 0 -2.754616 3.107921 1.182258 7 6 0 0.315916 1.740641 -0.953588 8 1 0 1.435836 1.649146 -0.979913 9 1 0 -0.067009 1.196575 -1.862266 10 6 0 -0.089127 3.205585 -1.040643 11 1 0 0.826012 3.855030 -1.104765 12 1 0 -0.663261 3.374850 -1.994594 13 1 0 -1.127989 4.734679 0.163235 14 1 0 0.181584 0.040140 0.444689 15 6 0 0.445844 3.460897 1.731511 16 1 0 -0.266953 3.966956 2.386744 17 6 0 0.825882 2.105094 1.809784 18 1 0 0.462357 1.377825 2.539667 19 6 0 1.600031 4.203238 1.156470 20 6 0 2.214554 2.011696 1.282237 21 8 0 2.642121 3.294206 0.882881 22 8 0 3.019759 1.106334 1.134374 23 8 0 1.824388 5.372838 0.889246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393934 0.000000 3 C 2.393816 2.710473 0.000000 4 C 1.396716 2.393302 1.394159 0.000000 5 H 1.099483 2.172694 3.394691 2.171158 0.000000 6 H 2.170925 3.394056 2.172798 1.099491 2.509136 7 C 2.493002 1.489232 2.518498 2.887853 3.470087 8 H 3.395348 2.154228 3.296216 3.838580 4.313038 9 H 2.971272 2.117012 3.255487 3.461117 3.805558 10 C 2.890071 2.519359 1.489757 2.494883 3.984656 11 H 3.837514 3.293059 2.154934 3.395625 4.934659 12 H 3.469384 3.260954 2.118195 2.977930 4.497406 13 H 3.396566 3.800709 1.102215 2.172097 4.310528 14 H 2.171626 1.102278 3.801182 3.396254 2.515527 15 C 2.984072 2.919587 2.172379 2.634966 3.767867 16 H 3.275288 3.626552 2.424521 2.641674 3.888010 17 C 2.634591 2.168328 2.922612 2.986436 3.266514 18 H 2.645640 2.422557 3.633241 3.282752 2.898930 19 C 4.180538 3.765422 2.829065 3.780718 5.087738 20 C 3.782071 2.828388 3.765927 4.181950 4.492970 21 O 4.535638 3.705989 3.705223 4.535176 5.409254 22 O 4.526368 3.371172 4.836523 5.165694 5.120935 23 O 5.164274 4.836884 3.371477 4.524392 6.109319 6 7 8 9 10 6 H 0.000000 7 C 3.982394 0.000000 8 H 4.935878 1.123960 0.000000 9 H 4.488385 1.126203 1.800531 0.000000 10 C 3.472125 1.522400 2.179840 2.170640 0.000000 11 H 4.313877 2.180297 2.292029 2.904940 1.123997 12 H 3.812795 2.170972 2.900662 2.262279 1.126190 13 H 2.516081 3.506625 4.171390 4.212661 2.206056 14 H 4.310053 2.205658 2.488280 2.592524 3.507070 15 C 3.266376 3.191539 3.407982 4.278482 2.834822 16 H 2.894338 4.056357 4.427879 5.076325 3.515435 17 C 3.770864 2.833569 2.891771 3.886722 3.189554 18 H 3.896756 3.515098 3.661792 4.437352 4.057519 19 C 4.490360 3.487934 3.333838 4.575130 2.945483 20 C 5.089632 2.945711 2.419744 3.969616 3.482540 21 O 5.408243 3.346254 2.762489 4.390361 3.341783 22 O 6.111632 3.474579 2.696973 4.303037 4.336211 23 O 5.116931 4.343315 4.184568 5.346903 3.476061 11 12 13 14 15 11 H 0.000000 12 H 1.800084 0.000000 13 H 2.489925 2.592553 0.000000 14 H 4.167670 4.217126 4.881894 0.000000 15 C 2.888655 3.888622 2.561047 3.664331 0.000000 16 H 3.660291 4.438893 2.504950 4.403708 1.092477 17 C 3.399539 4.278214 3.666532 2.557858 1.410233 18 H 4.421614 5.080812 4.409660 2.501433 2.234408 19 C 2.415272 3.967105 2.951447 4.455335 1.487915 20 C 3.320196 4.569204 4.454144 2.953216 2.330315 21 O 2.750184 4.383140 4.099583 4.103072 2.360422 22 O 4.169124 5.338655 5.595696 3.109287 3.539149 23 O 2.697513 4.300801 3.106586 5.597687 2.503061 16 17 18 19 20 16 H 0.000000 17 C 2.234659 0.000000 18 H 2.694231 1.092612 0.000000 19 C 2.248340 2.329879 3.345220 0.000000 20 C 3.346768 1.488435 2.247914 2.279542 0.000000 21 O 3.343188 2.360479 3.341979 1.409660 1.409656 22 O 4.533659 2.503356 2.930675 3.406895 1.220614 23 O 2.931333 3.538722 4.532013 1.220536 3.406456 21 22 23 21 O 0.000000 22 O 2.234423 0.000000 23 O 2.233705 4.437573 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 2.306532 -0.695139 -0.666127 2 6 0 1.371466 -1.354466 0.130109 3 6 0 1.370206 1.355996 0.137922 4 6 0 2.305833 0.701570 -0.662084 5 1 0 2.915093 -1.249121 -1.395250 6 1 0 2.913356 1.260006 -1.388683 7 6 0 0.969586 -0.764122 1.436936 8 1 0 -0.038723 -1.152744 1.746084 9 1 0 1.701017 -1.133370 2.209592 10 6 0 0.964553 0.758265 1.440818 11 1 0 -0.047928 1.139266 1.745923 12 1 0 1.688661 1.128853 2.219686 13 1 0 1.209109 2.441610 0.036103 14 1 0 1.213867 -2.440268 0.024213 15 6 0 -0.292575 0.705412 -1.099467 16 1 0 0.067089 1.347801 -1.906613 17 6 0 -0.292148 -0.704822 -1.099523 18 1 0 0.063735 -1.346427 -1.909146 19 6 0 -1.425405 1.139604 -0.238036 20 6 0 -1.424735 -1.139938 -0.237340 21 8 0 -2.075063 -0.000204 0.277644 22 8 0 -1.886715 -2.219295 0.096521 23 8 0 -1.888865 2.218278 0.095692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200761 0.8806773 0.6753325 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5527765940 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=899243. SCF Done: E(RAM1) = -0.504164892642E-01 A.U. after 13 cycles Convg = 0.6789D-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 -0.000524091 0.000036136 0.000225808 2 6 0.000281390 -0.000474241 0.000043031 3 6 0.000175430 0.000173423 0.000035020 4 6 -0.000132402 0.000083844 0.000025180 5 1 -0.000004762 0.000010456 0.000035648 6 1 -0.000014351 0.000023844 -0.000011937 7 6 0.000242173 0.000343039 -0.000458564 8 1 0.000042692 0.000010902 0.000033358 9 1 0.000023241 0.000053724 -0.000055710 10 6 -0.000116057 -0.000249257 0.000089707 11 1 -0.000003841 -0.000008267 0.000054255 12 1 0.000007097 -0.000075733 0.000022844 13 1 -0.000051201 0.000019847 -0.000039820 14 1 0.000038875 -0.000031123 -0.000009288 15 6 0.000100870 -0.000243901 -0.000042448 16 1 0.000017666 0.000014080 0.000040126 17 6 0.000048090 0.000183484 0.000091514 18 1 -0.000057752 -0.000012625 -0.000012962 19 6 0.000042034 0.000124401 -0.000035405 20 6 0.000029950 -0.000059159 -0.000038119 21 8 0.000057297 -0.000188590 0.000152009 22 8 -0.000156423 0.000212888 -0.000067254 23 8 -0.000045924 0.000052828 -0.000076991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524091 RMS 0.000148024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000597431 RMS 0.000081026 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 27 28 29 30 31 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 --- -0.07877 0.00119 0.00304 0.00678 0.00771 Eigenvalues --- 0.01044 0.01089 0.01478 0.01785 0.02060 Eigenvalues --- 0.02312 0.02677 0.02872 0.02955 0.03148 Eigenvalues --- 0.03378 0.03574 0.03656 0.03792 0.03853 Eigenvalues --- 0.03975 0.04171 0.04282 0.04584 0.05956 Eigenvalues --- 0.06214 0.06592 0.06685 0.07385 0.08226 Eigenvalues --- 0.09113 0.09609 0.10011 0.10453 0.11832 Eigenvalues --- 0.13033 0.13504 0.15306 0.16380 0.22360 Eigenvalues --- 0.27330 0.29843 0.31074 0.33216 0.33414 Eigenvalues --- 0.35311 0.36151 0.39131 0.39692 0.39901 Eigenvalues --- 0.40139 0.40304 0.40589 0.40721 0.40963 Eigenvalues --- 0.42706 0.44799 0.46100 0.48795 0.52425 Eigenvalues --- 0.67253 0.95965 0.97049 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 -0.59785 -0.54501 0.15236 0.14929 -0.12621 D4 D69 D82 R1 D30 1 -0.12309 -0.11687 0.11388 0.11310 0.11294 RFO step: Lambda0=1.297031450D-08 Lambda=-8.21593337D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231576 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63415 0.00060 0.00000 0.00146 0.00146 2.63562 R2 2.63941 0.00011 0.00000 0.00018 0.00018 2.63959 R3 2.07772 0.00001 0.00000 -0.00002 -0.00002 2.07770 R4 2.81424 0.00045 0.00000 0.00141 0.00141 2.81565 R5 2.08300 0.00004 0.00000 -0.00011 -0.00011 2.08290 R6 4.09755 0.00007 0.00000 0.00557 0.00557 4.10311 R7 2.63458 0.00012 0.00000 0.00062 0.00062 2.63520 R8 2.81523 0.00001 0.00000 0.00003 0.00003 2.81527 R9 2.08288 0.00002 0.00000 0.00011 0.00011 2.08300 R10 4.10520 0.00003 0.00000 -0.00601 -0.00601 4.09919 R11 2.07774 0.00001 0.00000 -0.00004 -0.00004 2.07769 R12 2.12398 0.00004 0.00000 0.00009 0.00009 2.12407 R13 2.12822 0.00001 0.00000 -0.00008 -0.00008 2.12813 R14 2.87692 -0.00018 0.00000 -0.00082 -0.00082 2.87610 R15 2.12405 -0.00001 0.00000 0.00004 0.00004 2.12409 R16 2.12819 -0.00003 0.00000 -0.00001 -0.00001 2.12818 R17 2.06448 0.00002 0.00000 0.00020 0.00020 2.06468 R18 2.66495 -0.00008 0.00000 -0.00025 -0.00025 2.66470 R19 2.81175 0.00008 0.00000 0.00065 0.00065 2.81240 R20 2.06474 0.00002 0.00000 -0.00008 -0.00008 2.06466 R21 2.81273 -0.00007 0.00000 -0.00059 -0.00059 2.81214 R22 2.66387 0.00004 0.00000 -0.00017 -0.00017 2.66371 R23 2.30648 0.00006 0.00000 0.00004 0.00004 2.30651 R24 2.66386 -0.00013 0.00000 -0.00016 -0.00016 2.66370 R25 2.30663 -0.00025 0.00000 -0.00023 -0.00023 2.30640 A1 2.06123 -0.00009 0.00000 0.00043 0.00043 2.06166 A2 2.10804 0.00006 0.00000 -0.00034 -0.00034 2.10770 A3 2.10140 0.00003 0.00000 -0.00011 -0.00011 2.10128 A4 2.08837 -0.00001 0.00000 0.00086 0.00085 2.08922 A5 2.10245 0.00002 0.00000 0.00036 0.00036 2.10281 A6 1.61984 0.00000 0.00000 -0.00156 -0.00156 1.61828 A7 2.02217 0.00001 0.00000 0.00011 0.00011 2.02228 A8 1.74347 -0.00010 0.00000 -0.00273 -0.00273 1.74075 A9 1.70213 0.00005 0.00000 0.00098 0.00098 1.70310 A10 2.09007 0.00003 0.00000 -0.00112 -0.00112 2.08895 A11 2.10298 -0.00005 0.00000 -0.00016 -0.00016 2.10282 A12 1.61706 0.00009 0.00000 0.00109 0.00109 1.61815 A13 2.02214 0.00002 0.00000 -0.00009 -0.00009 2.02205 A14 1.74120 -0.00011 0.00000 0.00150 0.00150 1.74270 A15 1.70165 0.00004 0.00000 0.00090 0.00091 1.70256 A16 2.06167 0.00000 0.00000 -0.00023 -0.00023 2.06144 A17 2.10100 0.00002 0.00000 0.00056 0.00056 2.10157 A18 2.10787 -0.00003 0.00000 -0.00018 -0.00018 2.10769 A19 1.92452 0.00003 0.00000 -0.00058 -0.00057 1.92394 A20 1.87214 0.00010 0.00000 0.00127 0.00127 1.87341 A21 1.98181 -0.00015 0.00000 -0.00080 -0.00081 1.98100 A22 1.85518 -0.00002 0.00000 -0.00020 -0.00020 1.85498 A23 1.91994 0.00005 0.00000 0.00063 0.00062 1.92056 A24 1.90526 -0.00001 0.00000 -0.00027 -0.00026 1.90500 A25 1.98023 0.00024 0.00000 0.00154 0.00154 1.98177 A26 1.92482 -0.00012 0.00000 -0.00080 -0.00079 1.92402 A27 1.87312 -0.00002 0.00000 -0.00035 -0.00035 1.87277 A28 1.92052 -0.00007 0.00000 -0.00012 -0.00012 1.92040 A29 1.90572 -0.00010 0.00000 -0.00108 -0.00108 1.90464 A30 1.85449 0.00006 0.00000 0.00074 0.00074 1.85524 A31 1.56354 0.00000 0.00000 0.00153 0.00154 1.56508 A32 1.87472 0.00001 0.00000 0.00055 0.00055 1.87528 A33 1.73715 -0.00004 0.00000 0.00015 0.00015 1.73731 A34 2.19924 0.00000 0.00000 -0.00057 -0.00057 2.19867 A35 2.10227 -0.00002 0.00000 -0.00078 -0.00078 2.10149 A36 1.86718 0.00003 0.00000 0.00013 0.00013 1.86731 A37 1.87530 0.00007 0.00000 -0.00004 -0.00004 1.87526 A38 1.56517 -0.00002 0.00000 -0.00169 -0.00169 1.56348 A39 1.73933 -0.00008 0.00000 -0.00070 -0.00070 1.73863 A40 2.19858 0.00001 0.00000 0.00064 0.00063 2.19921 A41 1.86720 -0.00002 0.00000 -0.00002 -0.00002 1.86718 A42 2.10065 0.00003 0.00000 0.00068 0.00068 2.10133 A43 1.90363 -0.00008 0.00000 -0.00044 -0.00044 1.90319 A44 2.35364 0.00001 0.00000 -0.00027 -0.00027 2.35336 A45 2.02591 0.00007 0.00000 0.00072 0.00072 2.02663 A46 1.90319 0.00007 0.00000 0.00020 0.00020 1.90339 A47 2.35313 0.00004 0.00000 0.00061 0.00061 2.35373 A48 2.02686 -0.00010 0.00000 -0.00080 -0.00080 2.02606 A49 1.88335 0.00001 0.00000 0.00021 0.00021 1.88356 D1 -0.60132 0.00004 0.00000 0.00202 0.00202 -0.59929 D2 2.95012 -0.00001 0.00000 -0.00168 -0.00168 2.94844 D3 1.19735 -0.00007 0.00000 -0.00193 -0.00193 1.19542 D4 2.70898 0.00006 0.00000 0.00217 0.00217 2.71115 D5 -0.02277 0.00001 0.00000 -0.00154 -0.00153 -0.02430 D6 -1.77554 -0.00005 0.00000 -0.00179 -0.00179 -1.77733 D7 0.00003 -0.00001 0.00000 0.00022 0.00022 0.00025 D8 -2.97270 -0.00001 0.00000 -0.00078 -0.00078 -2.97348 D9 2.97359 -0.00002 0.00000 0.00006 0.00006 2.97365 D10 0.00086 -0.00002 0.00000 -0.00094 -0.00094 -0.00008 D11 2.74220 -0.00007 0.00000 -0.00605 -0.00605 2.73615 D12 -1.52795 -0.00002 0.00000 -0.00588 -0.00588 -1.53383 D13 0.57855 -0.00005 0.00000 -0.00583 -0.00583 0.57272 D14 -0.79102 -0.00001 0.00000 -0.00247 -0.00247 -0.79349 D15 1.22201 0.00004 0.00000 -0.00230 -0.00230 1.21972 D16 -2.95467 0.00001 0.00000 -0.00225 -0.00225 -2.95692 D17 1.01419 -0.00001 0.00000 -0.00279 -0.00278 1.01140 D18 3.02722 0.00004 0.00000 -0.00262 -0.00261 3.02461 D19 -1.14946 0.00001 0.00000 -0.00257 -0.00257 -1.15203 D20 -1.03376 -0.00001 0.00000 -0.00050 -0.00050 -1.03426 D21 1.19805 0.00001 0.00000 -0.00049 -0.00049 1.19755 D22 -2.97715 0.00003 0.00000 -0.00019 -0.00019 -2.97734 D23 1.07386 -0.00003 0.00000 -0.00042 -0.00042 1.07344 D24 -2.97752 -0.00001 0.00000 -0.00041 -0.00041 -2.97793 D25 -0.86953 0.00001 0.00000 -0.00011 -0.00011 -0.86964 D26 3.13358 -0.00003 0.00000 -0.00071 -0.00071 3.13287 D27 -0.91780 -0.00002 0.00000 -0.00070 -0.00070 -0.91850 D28 1.19018 0.00001 0.00000 -0.00040 -0.00040 1.18978 D29 0.59870 -0.00002 0.00000 0.00064 0.00064 0.59934 D30 -2.71245 -0.00002 0.00000 0.00172 0.00172 -2.71073 D31 -2.94657 -0.00005 0.00000 -0.00325 -0.00326 -2.94982 D32 0.02547 -0.00004 0.00000 -0.00217 -0.00217 0.02329 D33 -1.19596 0.00004 0.00000 -0.00156 -0.00156 -1.19752 D34 1.77608 0.00005 0.00000 -0.00048 -0.00048 1.77560 D35 -0.56970 -0.00004 0.00000 -0.00465 -0.00465 -0.57434 D36 -2.73318 -0.00003 0.00000 -0.00502 -0.00501 -2.73820 D37 1.53708 -0.00004 0.00000 -0.00529 -0.00529 1.53179 D38 2.95753 -0.00001 0.00000 -0.00093 -0.00093 2.95660 D39 0.79404 0.00000 0.00000 -0.00130 -0.00130 0.79275 D40 -1.21888 0.00000 0.00000 -0.00157 -0.00157 -1.22045 D41 1.15410 0.00000 0.00000 -0.00275 -0.00275 1.15135 D42 -1.00938 0.00001 0.00000 -0.00312 -0.00312 -1.01250 D43 -3.02230 0.00001 0.00000 -0.00339 -0.00339 -3.02570 D44 -1.19292 0.00003 0.00000 -0.00077 -0.00077 -1.19369 D45 1.03882 0.00004 0.00000 -0.00065 -0.00065 1.03817 D46 2.98115 0.00006 0.00000 -0.00028 -0.00028 2.98087 D47 2.98190 0.00000 0.00000 -0.00011 -0.00011 2.98179 D48 -1.06954 0.00000 0.00000 0.00001 0.00001 -1.06953 D49 0.87278 0.00003 0.00000 0.00038 0.00038 0.87316 D50 0.92289 0.00000 0.00000 -0.00061 -0.00062 0.92228 D51 -3.12855 0.00000 0.00000 -0.00049 -0.00049 -3.12905 D52 -1.18622 0.00003 0.00000 -0.00013 -0.00013 -1.18635 D53 -0.00558 0.00002 0.00000 0.00664 0.00664 0.00106 D54 2.16024 -0.00001 0.00000 0.00663 0.00663 2.16688 D55 -2.09387 -0.00003 0.00000 0.00684 0.00684 -2.08703 D56 -2.17171 0.00005 0.00000 0.00750 0.00750 -2.16421 D57 -0.00589 0.00002 0.00000 0.00750 0.00750 0.00161 D58 2.02319 -0.00001 0.00000 0.00770 0.00770 2.03089 D59 2.08216 0.00005 0.00000 0.00754 0.00754 2.08970 D60 -2.03520 0.00002 0.00000 0.00754 0.00754 -2.02767 D61 -0.00613 -0.00001 0.00000 0.00774 0.00774 0.00162 D62 -0.00312 0.00005 0.00000 0.00110 0.00110 -0.00202 D63 -1.79653 0.00001 0.00000 0.00306 0.00306 -1.79347 D64 1.85128 -0.00003 0.00000 0.00029 0.00029 1.85158 D65 1.78799 0.00005 0.00000 0.00331 0.00331 1.79131 D66 -0.00542 0.00002 0.00000 0.00527 0.00527 -0.00015 D67 -2.64079 -0.00002 0.00000 0.00251 0.00251 -2.63828 D68 -1.85483 0.00007 0.00000 0.00065 0.00065 -1.85418 D69 2.63494 0.00003 0.00000 0.00261 0.00261 2.63755 D70 -0.00043 0.00000 0.00000 -0.00016 -0.00016 -0.00059 D71 -1.93548 -0.00003 0.00000 -0.00294 -0.00294 -1.93842 D72 1.21037 -0.00004 0.00000 -0.00408 -0.00408 1.20628 D73 2.68660 0.00000 0.00000 -0.00467 -0.00467 2.68194 D74 -0.45073 -0.00001 0.00000 -0.00582 -0.00582 -0.45655 D75 0.01279 -0.00002 0.00000 -0.00224 -0.00224 0.01055 D76 -3.12455 -0.00004 0.00000 -0.00338 -0.00338 -3.12793 D77 1.93770 0.00006 0.00000 0.00218 0.00218 1.93988 D78 -1.20838 0.00006 0.00000 0.00359 0.00359 -1.20479 D79 -0.01205 0.00002 0.00000 0.00250 0.00250 -0.00956 D80 3.12505 0.00003 0.00000 0.00391 0.00391 3.12897 D81 -2.68151 0.00000 0.00000 -0.00008 -0.00008 -2.68160 D82 0.45560 0.00001 0.00000 0.00133 0.00133 0.45693 D83 -0.02033 0.00004 0.00000 0.00380 0.00380 -0.01653 D84 3.11791 0.00005 0.00000 0.00470 0.00470 3.12261 D85 0.02005 -0.00004 0.00000 -0.00389 -0.00389 0.01616 D86 -3.11800 -0.00004 0.00000 -0.00501 -0.00501 -3.12301 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.013595 0.001800 NO RMS Displacement 0.002316 0.001200 NO Predicted change in Energy=-4.100020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480696 1.406297 0.742736 2 6 0 -0.231747 1.040638 0.241108 3 6 0 -0.957320 3.648543 0.087231 4 6 0 -1.854403 2.749858 0.663595 5 1 0 -2.082569 0.694933 1.326301 6 1 0 -2.753924 3.108915 1.183952 7 6 0 0.318052 1.741216 -0.953441 8 1 0 1.438287 1.651788 -0.975176 9 1 0 -0.059814 1.197892 -1.864624 10 6 0 -0.090085 3.204884 -1.039934 11 1 0 0.823639 3.856044 -1.107136 12 1 0 -0.667505 3.371314 -1.992392 13 1 0 -1.126824 4.734959 0.164528 14 1 0 0.180141 0.038336 0.442685 15 6 0 0.445817 3.461374 1.730884 16 1 0 -0.265318 3.968285 2.387436 17 6 0 0.825431 2.105661 1.810352 18 1 0 0.460304 1.378091 2.539069 19 6 0 1.600447 4.203234 1.155227 20 6 0 2.213768 2.011436 1.282955 21 8 0 2.643092 3.293837 0.885446 22 8 0 3.017911 1.105720 1.132500 23 8 0 1.823643 5.372269 0.884494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394708 0.000000 3 C 2.394008 2.711328 0.000000 4 C 1.396809 2.394356 1.394486 0.000000 5 H 1.099472 2.173177 3.394892 2.171164 0.000000 6 H 2.171334 3.395306 2.172966 1.099468 2.509640 7 C 2.494931 1.489979 2.519417 2.889935 3.472018 8 H 3.395872 2.154499 3.294642 3.838377 4.313792 9 H 2.976686 2.118584 3.258978 3.467137 3.811365 10 C 2.889052 2.518948 1.489775 2.494370 3.983581 11 H 3.838391 3.295165 2.154387 3.395740 4.935614 12 H 3.464606 3.257370 2.117942 2.974761 4.492120 13 H 3.396990 3.801978 1.102274 2.172342 4.311030 14 H 2.172493 1.102222 3.801809 3.397134 2.516297 15 C 2.985168 2.922069 2.169198 2.633700 3.769565 16 H 3.278103 3.630285 2.423230 2.642231 3.891432 17 C 2.635742 2.171273 2.920245 2.985223 3.268169 18 H 2.644823 2.423517 3.629892 3.279789 2.898916 19 C 4.181680 3.767568 2.826742 3.780211 5.089406 20 C 3.782471 2.829918 3.763731 4.180776 4.493726 21 O 4.537488 3.709013 3.704851 4.535702 5.411148 22 O 4.525453 3.370325 4.833321 5.163575 5.120664 23 O 5.164076 4.837520 3.367582 4.522594 6.109923 6 7 8 9 10 6 H 0.000000 7 C 3.984480 0.000000 8 H 4.935553 1.124009 0.000000 9 H 4.494891 1.126160 1.800402 0.000000 10 C 3.471443 1.521966 2.179959 2.170033 0.000000 11 H 4.313495 2.179848 2.292149 2.901732 1.124018 12 H 3.809352 2.169783 2.902732 2.260392 1.126184 13 H 2.516088 3.507138 4.169491 4.215069 2.206056 14 H 4.311226 2.206352 2.489275 2.593419 3.506880 15 C 3.265226 3.190747 3.403287 4.278631 2.833798 16 H 2.894831 4.057291 4.424431 5.079106 3.515729 17 C 3.769705 2.833515 2.888037 3.887563 3.189136 18 H 3.894015 3.514217 3.658043 4.437962 4.055781 19 C 4.489867 3.486051 3.327881 4.572531 2.945052 20 C 5.088440 2.944185 2.414513 3.967150 3.482509 21 O 5.408427 3.346333 2.758585 4.388800 3.344436 22 O 6.109788 3.470482 2.689926 4.296934 4.334235 23 O 5.115326 4.339280 4.177182 5.341393 3.473231 11 12 13 14 15 11 H 0.000000 12 H 1.800598 0.000000 13 H 2.488760 2.592837 0.000000 14 H 4.170243 4.213887 4.883011 0.000000 15 C 2.890133 3.887207 2.559041 3.667046 0.000000 16 H 3.662029 4.438583 2.504257 4.407379 1.092580 17 C 3.402290 4.276867 3.665139 2.561395 1.410099 18 H 4.423468 5.077305 4.407492 2.503649 2.234601 19 C 2.417076 3.967770 2.949953 4.457731 1.488257 20 C 3.323788 4.569343 4.452865 2.955472 2.329938 21 O 2.756241 4.387254 4.099856 4.106148 2.360265 22 O 4.170741 5.336680 5.593494 3.109355 3.538762 23 O 2.695465 4.299548 3.103187 5.598851 2.503258 16 17 18 19 20 16 H 0.000000 17 C 2.234307 0.000000 18 H 2.694184 1.092569 0.000000 19 C 2.248248 2.330161 3.346100 0.000000 20 C 3.345893 1.488121 2.248018 2.279574 0.000000 21 O 3.342110 2.360318 3.342023 1.409572 1.409569 22 O 4.533071 2.503264 2.931548 3.406511 1.220494 23 O 2.931512 3.538977 4.533185 1.220555 3.406782 21 22 23 21 O 0.000000 22 O 2.233693 0.000000 23 O 2.234139 4.437479 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 2.308200 -0.693911 -0.664643 2 6 0 1.373625 -1.354902 0.132145 3 6 0 1.367306 1.356416 0.136701 4 6 0 2.304820 0.702892 -0.662401 5 1 0 2.918172 -1.247551 -1.392830 6 1 0 2.912055 1.262078 -1.388630 7 6 0 0.966722 -0.763522 1.437800 8 1 0 -0.043589 -1.150956 1.742045 9 1 0 1.693589 -1.132901 2.214628 10 6 0 0.964056 0.758439 1.440251 11 1 0 -0.047178 1.141184 1.747382 12 1 0 1.690991 1.127488 2.217206 13 1 0 1.206267 2.442163 0.035583 14 1 0 1.217141 -2.440827 0.026444 15 6 0 -0.292399 0.705819 -1.099229 16 1 0 0.065336 1.348631 -1.907035 17 6 0 -0.291238 -0.704279 -1.100473 18 1 0 0.067288 -1.345551 -1.909136 19 6 0 -1.426069 1.138976 -0.237790 20 6 0 -1.423628 -1.140596 -0.239181 21 8 0 -2.076857 -0.001823 0.274017 22 8 0 -1.883572 -2.220061 0.096694 23 8 0 -1.888127 2.217416 0.098697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200377 0.8810021 0.6755057 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5696190174 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=899243. SCF Done: E(RAM1) = -0.504191318412E-01 A.U. after 13 cycles Convg = 0.6321D-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 0.000289636 0.000017462 -0.000150993 2 6 -0.000224727 0.000295463 0.000058739 3 6 0.000000155 -0.000052649 0.000072905 4 6 0.000044366 -0.000147235 -0.000107167 5 1 0.000014285 -0.000000463 0.000005221 6 1 0.000000814 -0.000017959 0.000016940 7 6 -0.000107278 -0.000138072 0.000208017 8 1 0.000000017 0.000003768 -0.000023398 9 1 -0.000007883 -0.000026897 0.000029914 10 6 -0.000028669 0.000080515 -0.000072306 11 1 0.000005744 -0.000008440 0.000001129 12 1 0.000006994 0.000044397 -0.000009783 13 1 -0.000007295 -0.000009479 -0.000009081 14 1 -0.000009951 0.000017792 -0.000006051 15 6 -0.000019101 0.000064095 -0.000021837 16 1 0.000007200 0.000009723 0.000027392 17 6 -0.000013644 -0.000134210 -0.000048708 18 1 -0.000021132 0.000025908 0.000006028 19 6 -0.000023808 0.000031823 0.000023738 20 6 -0.000033130 -0.000004503 0.000056494 21 8 0.000046479 0.000134961 -0.000039441 22 8 0.000070535 -0.000119156 -0.000008406 23 8 0.000010394 -0.000066844 -0.000009345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295463 RMS 0.000081976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000360350 RMS 0.000044247 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 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 0 Eigenvalues --- -0.07942 0.00024 0.00574 0.00768 0.00822 Eigenvalues --- 0.01062 0.01136 0.01481 0.01787 0.02046 Eigenvalues --- 0.02348 0.02708 0.02885 0.02962 0.03171 Eigenvalues --- 0.03392 0.03576 0.03672 0.03788 0.03852 Eigenvalues --- 0.03987 0.04157 0.04310 0.04591 0.05932 Eigenvalues --- 0.06211 0.06592 0.06694 0.07390 0.08236 Eigenvalues --- 0.09091 0.09619 0.10019 0.10450 0.11850 Eigenvalues --- 0.13058 0.13509 0.15315 0.16414 0.22422 Eigenvalues --- 0.27373 0.29941 0.31183 0.33244 0.33676 Eigenvalues --- 0.35356 0.36279 0.39141 0.39713 0.39901 Eigenvalues --- 0.40139 0.40312 0.40592 0.40730 0.40970 Eigenvalues --- 0.42815 0.44842 0.46165 0.48841 0.52479 Eigenvalues --- 0.67389 0.96077 0.97072 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 -0.59417 -0.54406 0.15235 0.15072 -0.12641 D4 D69 D30 R1 D29 1 -0.12513 -0.11857 0.11545 0.11447 0.11402 RFO step: Lambda0=2.811005539D-09 Lambda=-2.47682245D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00578224 RMS(Int)= 0.00001657 Iteration 2 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.00036 0.00000 -0.00286 -0.00286 2.63276 R2 2.63959 -0.00013 0.00000 -0.00027 -0.00026 2.63932 R3 2.07770 0.00000 0.00000 0.00012 0.00012 2.07782 R4 2.81565 -0.00020 0.00000 -0.00109 -0.00109 2.81456 R5 2.08290 -0.00002 0.00000 0.00017 0.00017 2.08306 R6 4.10311 -0.00005 0.00000 0.00067 0.00066 4.10378 R7 2.63520 -0.00004 0.00000 -0.00019 -0.00019 2.63501 R8 2.81527 -0.00004 0.00000 0.00014 0.00014 2.81541 R9 2.08300 -0.00001 0.00000 -0.00007 -0.00007 2.08292 R10 4.09919 0.00001 0.00000 0.00139 0.00139 4.10058 R11 2.07769 0.00000 0.00000 -0.00001 -0.00001 2.07768 R12 2.12407 0.00000 0.00000 0.00013 0.00013 2.12420 R13 2.12813 -0.00001 0.00000 -0.00010 -0.00010 2.12804 R14 2.87610 0.00004 0.00000 0.00074 0.00074 2.87683 R15 2.12409 0.00000 0.00000 -0.00015 -0.00015 2.12394 R16 2.12818 0.00001 0.00000 0.00003 0.00003 2.12821 R17 2.06468 0.00002 0.00000 0.00011 0.00011 2.06478 R18 2.66470 0.00003 0.00000 0.00055 0.00055 2.66525 R19 2.81240 0.00000 0.00000 0.00010 0.00010 2.81250 R20 2.06466 -0.00001 0.00000 -0.00006 -0.00006 2.06460 R21 2.81214 0.00004 0.00000 -0.00008 -0.00008 2.81206 R22 2.66371 0.00001 0.00000 0.00010 0.00010 2.66380 R23 2.30651 -0.00006 0.00000 -0.00008 -0.00008 2.30643 R24 2.66370 0.00012 0.00000 0.00047 0.00047 2.66417 R25 2.30640 0.00014 0.00000 0.00024 0.00024 2.30663 A1 2.06166 0.00006 0.00000 0.00009 0.00009 2.06175 A2 2.10770 -0.00004 0.00000 0.00002 0.00002 2.10772 A3 2.10128 -0.00002 0.00000 -0.00014 -0.00014 2.10115 A4 2.08922 0.00001 0.00000 0.00191 0.00191 2.09113 A5 2.10281 -0.00001 0.00000 -0.00040 -0.00039 2.10241 A6 1.61828 0.00003 0.00000 0.00051 0.00051 1.61880 A7 2.02228 -0.00001 0.00000 -0.00099 -0.00099 2.02129 A8 1.74075 0.00004 0.00000 -0.00119 -0.00119 1.73955 A9 1.70310 -0.00004 0.00000 -0.00065 -0.00065 1.70245 A10 2.08895 -0.00004 0.00000 -0.00086 -0.00087 2.08808 A11 2.10282 0.00004 0.00000 0.00019 0.00019 2.10301 A12 1.61815 -0.00002 0.00000 0.00072 0.00072 1.61887 A13 2.02205 -0.00001 0.00000 0.00018 0.00018 2.02223 A14 1.74270 0.00005 0.00000 0.00116 0.00116 1.74385 A15 1.70256 -0.00001 0.00000 -0.00062 -0.00062 1.70194 A16 2.06144 0.00000 0.00000 -0.00029 -0.00030 2.06114 A17 2.10157 -0.00002 0.00000 -0.00055 -0.00055 2.10102 A18 2.10769 0.00002 0.00000 0.00055 0.00055 2.10824 A19 1.92394 0.00000 0.00000 0.00012 0.00012 1.92406 A20 1.87341 -0.00005 0.00000 0.00017 0.00017 1.87359 A21 1.98100 0.00005 0.00000 0.00068 0.00066 1.98166 A22 1.85498 0.00001 0.00000 -0.00065 -0.00065 1.85433 A23 1.92056 -0.00002 0.00000 -0.00099 -0.00098 1.91958 A24 1.90500 0.00001 0.00000 0.00063 0.00063 1.90563 A25 1.98177 -0.00010 0.00000 -0.00167 -0.00169 1.98008 A26 1.92402 0.00004 0.00000 0.00129 0.00129 1.92532 A27 1.87277 0.00001 0.00000 -0.00087 -0.00087 1.87190 A28 1.92040 0.00003 0.00000 -0.00016 -0.00015 1.92026 A29 1.90464 0.00005 0.00000 0.00126 0.00126 1.90590 A30 1.85524 -0.00002 0.00000 0.00027 0.00027 1.85550 A31 1.56508 0.00001 0.00000 0.00004 0.00005 1.56513 A32 1.87528 -0.00002 0.00000 0.00167 0.00166 1.87694 A33 1.73731 0.00001 0.00000 0.00052 0.00053 1.73783 A34 2.19867 -0.00002 0.00000 -0.00034 -0.00034 2.19832 A35 2.10149 0.00000 0.00000 -0.00016 -0.00016 2.10133 A36 1.86731 0.00001 0.00000 -0.00060 -0.00061 1.86670 A37 1.87526 -0.00003 0.00000 -0.00251 -0.00252 1.87274 A38 1.56348 0.00000 0.00000 0.00173 0.00173 1.56521 A39 1.73863 0.00003 0.00000 -0.00006 -0.00005 1.73858 A40 2.19921 -0.00002 0.00000 -0.00060 -0.00060 2.19861 A41 1.86718 0.00001 0.00000 0.00050 0.00050 1.86768 A42 2.10133 0.00000 0.00000 0.00046 0.00046 2.10179 A43 1.90319 0.00002 0.00000 0.00049 0.00049 1.90367 A44 2.35336 0.00002 0.00000 0.00032 0.00032 2.35369 A45 2.02663 -0.00005 0.00000 -0.00080 -0.00080 2.02582 A46 1.90339 -0.00003 0.00000 -0.00023 -0.00023 1.90315 A47 2.35373 -0.00002 0.00000 -0.00024 -0.00024 2.35349 A48 2.02606 0.00005 0.00000 0.00048 0.00048 2.02654 A49 1.88356 -0.00001 0.00000 -0.00012 -0.00012 1.88344 D1 -0.59929 -0.00003 0.00000 0.00193 0.00193 -0.59736 D2 2.94844 0.00001 0.00000 0.00068 0.00067 2.94912 D3 1.19542 0.00004 0.00000 0.00119 0.00118 1.19660 D4 2.71115 -0.00003 0.00000 0.00214 0.00214 2.71328 D5 -0.02430 0.00001 0.00000 0.00089 0.00089 -0.02342 D6 -1.77733 0.00004 0.00000 0.00140 0.00140 -1.77593 D7 0.00025 -0.00001 0.00000 0.00107 0.00108 0.00133 D8 -2.97348 0.00001 0.00000 0.00297 0.00297 -2.97051 D9 2.97365 -0.00001 0.00000 0.00088 0.00088 2.97453 D10 -0.00008 0.00001 0.00000 0.00277 0.00277 0.00269 D11 2.73615 0.00004 0.00000 -0.00919 -0.00920 2.72695 D12 -1.53383 0.00002 0.00000 -0.00981 -0.00981 -1.54364 D13 0.57272 0.00003 0.00000 -0.00848 -0.00848 0.56423 D14 -0.79349 0.00000 0.00000 -0.00790 -0.00790 -0.80139 D15 1.21972 -0.00002 0.00000 -0.00852 -0.00852 1.21120 D16 -2.95692 -0.00001 0.00000 -0.00719 -0.00719 -2.96411 D17 1.01140 -0.00002 0.00000 -0.00958 -0.00958 1.00182 D18 3.02461 -0.00004 0.00000 -0.01019 -0.01019 3.01442 D19 -1.15203 -0.00003 0.00000 -0.00886 -0.00887 -1.16090 D20 -1.03426 0.00000 0.00000 -0.00476 -0.00476 -1.03903 D21 1.19755 -0.00002 0.00000 -0.00532 -0.00532 1.19223 D22 -2.97734 -0.00002 0.00000 -0.00453 -0.00452 -2.98187 D23 1.07344 0.00002 0.00000 -0.00287 -0.00288 1.07056 D24 -2.97793 0.00000 0.00000 -0.00343 -0.00344 -2.98137 D25 -0.86964 0.00000 0.00000 -0.00263 -0.00264 -0.87228 D26 3.13287 0.00001 0.00000 -0.00437 -0.00437 3.12850 D27 -0.91850 -0.00001 0.00000 -0.00493 -0.00493 -0.92343 D28 1.18978 -0.00001 0.00000 -0.00413 -0.00413 1.18565 D29 0.59934 0.00004 0.00000 0.00248 0.00249 0.60182 D30 -2.71073 0.00002 0.00000 0.00047 0.00047 -2.71026 D31 -2.94982 0.00002 0.00000 0.00113 0.00113 -2.94870 D32 0.02329 0.00000 0.00000 -0.00089 -0.00089 0.02241 D33 -1.19752 0.00000 0.00000 0.00086 0.00087 -1.19665 D34 1.77560 -0.00002 0.00000 -0.00115 -0.00115 1.77445 D35 -0.57434 0.00000 0.00000 -0.00880 -0.00880 -0.58314 D36 -2.73820 0.00001 0.00000 -0.00836 -0.00836 -2.74656 D37 1.53179 0.00001 0.00000 -0.00886 -0.00886 1.52293 D38 2.95660 0.00001 0.00000 -0.00752 -0.00752 2.94908 D39 0.79275 0.00002 0.00000 -0.00708 -0.00708 0.78567 D40 -1.22045 0.00002 0.00000 -0.00758 -0.00758 -1.22803 D41 1.15135 0.00000 0.00000 -0.00749 -0.00748 1.14387 D42 -1.01250 0.00001 0.00000 -0.00704 -0.00704 -1.01954 D43 -3.02570 0.00001 0.00000 -0.00755 -0.00755 -3.03324 D44 -1.19369 -0.00004 0.00000 -0.00487 -0.00487 -1.19856 D45 1.03817 -0.00005 0.00000 -0.00482 -0.00482 1.03335 D46 2.98087 -0.00004 0.00000 -0.00476 -0.00477 2.97610 D47 2.98179 0.00000 0.00000 -0.00433 -0.00433 2.97746 D48 -1.06953 -0.00002 0.00000 -0.00428 -0.00428 -1.07381 D49 0.87316 -0.00001 0.00000 -0.00423 -0.00422 0.86894 D50 0.92228 0.00000 0.00000 -0.00463 -0.00463 0.91765 D51 -3.12905 -0.00002 0.00000 -0.00459 -0.00458 -3.13363 D52 -1.18635 -0.00001 0.00000 -0.00453 -0.00453 -1.19088 D53 0.00106 0.00000 0.00000 0.01143 0.01143 0.01248 D54 2.16688 0.00000 0.00000 0.01178 0.01177 2.17865 D55 -2.08703 0.00002 0.00000 0.01274 0.01274 -2.07429 D56 -2.16421 -0.00002 0.00000 0.01154 0.01154 -2.15267 D57 0.00161 -0.00002 0.00000 0.01189 0.01189 0.01350 D58 2.03089 0.00000 0.00000 0.01285 0.01285 2.04375 D59 2.08970 -0.00002 0.00000 0.01253 0.01252 2.10222 D60 -2.02767 -0.00002 0.00000 0.01287 0.01287 -2.01480 D61 0.00162 0.00000 0.00000 0.01383 0.01383 0.01545 D62 -0.00202 -0.00001 0.00000 0.00509 0.00508 0.00307 D63 -1.79347 0.00001 0.00000 0.00513 0.00513 -1.78834 D64 1.85158 0.00002 0.00000 0.00420 0.00420 1.85578 D65 1.79131 -0.00002 0.00000 0.00634 0.00634 1.79764 D66 -0.00015 0.00000 0.00000 0.00638 0.00638 0.00623 D67 -2.63828 0.00001 0.00000 0.00546 0.00546 -2.63283 D68 -1.85418 -0.00002 0.00000 0.00407 0.00406 -1.85012 D69 2.63755 0.00000 0.00000 0.00411 0.00411 2.64166 D70 -0.00059 0.00001 0.00000 0.00318 0.00318 0.00260 D71 -1.93842 0.00001 0.00000 -0.00567 -0.00566 -1.94408 D72 1.20628 0.00001 0.00000 -0.00711 -0.00711 1.19918 D73 2.68194 -0.00002 0.00000 -0.00600 -0.00600 2.67594 D74 -0.45655 -0.00002 0.00000 -0.00744 -0.00745 -0.46399 D75 0.01055 -0.00001 0.00000 -0.00383 -0.00383 0.00672 D76 -3.12793 -0.00001 0.00000 -0.00527 -0.00527 -3.13321 D77 1.93988 -0.00002 0.00000 -0.00416 -0.00416 1.93571 D78 -1.20479 -0.00001 0.00000 -0.00328 -0.00329 -1.20807 D79 -0.00956 -0.00001 0.00000 -0.00155 -0.00155 -0.01111 D80 3.12897 0.00000 0.00000 -0.00068 -0.00067 3.12829 D81 -2.68160 0.00001 0.00000 -0.00205 -0.00205 -2.68364 D82 0.45693 0.00001 0.00000 -0.00117 -0.00117 0.45576 D83 -0.01653 0.00000 0.00000 0.00284 0.00284 -0.01368 D84 3.12261 0.00000 0.00000 0.00398 0.00399 3.12660 D85 0.01616 0.00000 0.00000 -0.00086 -0.00086 0.01530 D86 -3.12301 0.00000 0.00000 -0.00155 -0.00155 -3.12456 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.024599 0.001800 NO RMS Displacement 0.005783 0.001200 NO Predicted change in Energy=-1.235436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479904 1.406108 0.740833 2 6 0 -0.231706 1.043182 0.239551 3 6 0 -0.959448 3.649429 0.088210 4 6 0 -1.855246 2.749198 0.663923 5 1 0 -2.081095 0.693072 1.323179 6 1 0 -2.753936 3.106211 1.187100 7 6 0 0.320870 1.746240 -0.951536 8 1 0 1.441871 1.664392 -0.966081 9 1 0 -0.046797 1.199445 -1.864750 10 6 0 -0.095292 3.207798 -1.042212 11 1 0 0.814770 3.863137 -1.116760 12 1 0 -0.679356 3.368369 -1.991641 13 1 0 -1.129176 4.735600 0.167868 14 1 0 0.180701 0.040625 0.439266 15 6 0 0.447230 3.460913 1.729654 16 1 0 -0.261067 3.970854 2.387021 17 6 0 0.824786 2.104512 1.812243 18 1 0 0.456064 1.378982 2.541141 19 6 0 1.603048 4.198682 1.150992 20 6 0 2.214070 2.006658 1.288138 21 8 0 2.645770 3.287504 0.887316 22 8 0 3.016913 1.098948 1.141799 23 8 0 1.827255 5.365664 0.872542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393197 0.000000 3 C 2.393591 2.710172 0.000000 4 C 1.396670 2.393003 1.394387 0.000000 5 H 1.099536 2.171881 3.394597 2.171009 0.000000 6 H 2.170867 3.393462 2.173208 1.099462 2.508880 7 C 2.494513 1.489403 2.518415 2.889830 3.471733 8 H 3.393676 2.154139 3.289109 3.834671 4.312246 9 H 2.980867 2.118182 3.263342 3.473674 3.815452 10 C 2.888336 2.519343 1.489851 2.493722 3.982755 11 H 3.840986 3.299521 2.155336 3.397157 4.938487 12 H 3.457999 3.253475 2.117363 2.969531 4.484431 13 H 3.396589 3.800598 1.102235 2.172336 4.310792 14 H 2.170967 1.102310 3.800874 3.395868 2.514500 15 C 2.985604 2.920066 2.169935 2.635093 3.770755 16 H 3.282289 3.630944 2.423960 2.646303 3.897194 17 C 2.635770 2.171625 2.922764 2.986107 3.267337 18 H 2.643827 2.425511 3.629804 3.277743 2.896736 19 C 4.179868 3.762211 2.827998 3.781276 5.088405 20 C 3.782281 2.830131 3.769581 4.183342 4.491679 21 O 4.536772 3.706272 3.710412 4.538593 5.409650 22 O 4.525095 3.372045 4.840088 5.166201 5.117355 23 O 5.160691 4.829477 3.365465 4.522194 6.108305 6 7 8 9 10 6 H 0.000000 7 C 3.984686 0.000000 8 H 4.931514 1.124079 0.000000 9 H 4.503126 1.126110 1.799977 0.000000 10 C 3.471101 1.522355 2.179626 2.170807 0.000000 11 H 4.314669 2.180020 2.291383 2.897765 1.123939 12 H 3.804866 2.171076 2.907733 2.262844 1.126201 13 H 2.516662 3.505991 4.162745 4.219890 2.206216 14 H 4.309196 2.205244 2.490416 2.589036 3.507412 15 C 3.266136 3.185098 3.388774 4.275283 2.835779 16 H 2.898589 4.053828 4.411696 5.079781 3.517013 17 C 3.768483 2.832096 2.879858 3.885753 3.195575 18 H 3.888554 3.514534 3.654296 4.438128 4.060663 19 C 4.492006 3.475497 3.306146 4.562030 2.945566 20 C 5.089235 2.944174 2.407268 3.962804 3.493769 21 O 5.411060 3.340963 2.742069 4.379929 3.353037 22 O 6.110144 3.474145 2.691401 4.293688 4.347756 23 O 5.117752 4.323966 4.150719 5.325619 3.466822 11 12 13 14 15 11 H 0.000000 12 H 1.800729 0.000000 13 H 2.488049 2.595215 0.000000 14 H 4.175507 4.209856 4.881826 0.000000 15 C 2.898093 3.889190 2.559113 3.665312 0.000000 16 H 3.666812 4.439666 2.502617 4.408584 1.092637 17 C 3.416419 4.281274 3.666683 2.561160 1.410388 18 H 4.436207 5.078676 4.405939 2.506971 2.234508 19 C 2.424185 3.971767 2.952942 4.451861 1.488311 20 C 3.344860 4.580733 4.458635 2.953043 2.330562 21 O 2.774930 4.399022 4.106678 4.101164 2.360760 22 O 4.194194 5.350805 5.600343 3.107684 3.539453 23 O 2.690731 4.298352 3.103873 5.590609 2.503435 16 17 18 19 20 16 H 0.000000 17 C 2.234431 0.000000 18 H 2.693665 1.092539 0.000000 19 C 2.248243 2.329913 3.346460 0.000000 20 C 3.345432 1.488076 2.248239 2.279721 0.000000 21 O 3.341524 2.360285 3.342515 1.409624 1.409819 22 O 4.532502 2.503213 2.931642 3.406971 1.220618 23 O 2.932615 3.538799 4.534096 1.220512 3.406651 21 22 23 21 O 0.000000 22 O 2.234343 0.000000 23 O 2.233593 4.437641 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 2.302884 -0.713207 -0.658353 2 6 0 1.363540 -1.359705 0.142064 3 6 0 1.378300 1.350382 0.126518 4 6 0 2.310512 0.683412 -0.667490 5 1 0 2.909008 -1.277455 -1.381690 6 1 0 2.920757 1.231332 -1.399748 7 6 0 0.956766 -0.755786 1.441348 8 1 0 -0.060799 -1.127446 1.741323 9 1 0 1.672960 -1.131308 2.225040 10 6 0 0.973981 0.766463 1.436182 11 1 0 -0.030391 1.163729 1.747080 12 1 0 1.710539 1.131145 2.206128 13 1 0 1.224656 2.436268 0.016217 14 1 0 1.199397 -2.445407 0.045134 15 6 0 -0.288397 0.701718 -1.102292 16 1 0 0.070212 1.338999 -1.914159 17 6 0 -0.295922 -0.708644 -1.098203 18 1 0 0.060773 -1.354630 -1.903878 19 6 0 -1.418201 1.144258 -0.240450 20 6 0 -1.432085 -1.135419 -0.237174 21 8 0 -2.078169 0.009252 0.272623 22 8 0 -1.898949 -2.211281 0.101156 23 8 0 -1.871053 2.226270 0.096928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201408 0.8809195 0.6754643 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5665478098 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=899243. SCF Done: E(RAM1) = -0.504128642660E-01 A.U. after 13 cycles Convg = 0.6981D-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 -0.000885461 0.000003845 0.000343841 2 6 0.000981845 -0.000616636 -0.000230516 3 6 -0.000105951 0.000103679 -0.000062547 4 6 0.000002315 0.000345429 0.000125913 5 1 -0.000030243 0.000006241 0.000022668 6 1 -0.000028934 0.000038812 -0.000038699 7 6 0.000102230 0.000283662 -0.000382090 8 1 -0.000001682 -0.000056686 -0.000086362 9 1 -0.000077129 0.000045728 -0.000017745 10 6 -0.000044645 -0.000236312 0.000181911 11 1 -0.000014361 0.000013768 0.000120098 12 1 0.000080766 -0.000048782 -0.000023877 13 1 -0.000011757 0.000005324 -0.000006290 14 1 0.000042813 -0.000034619 0.000016093 15 6 0.000391291 -0.000321721 0.000087717 16 1 -0.000065155 -0.000021370 -0.000120485 17 6 -0.000189931 0.000432524 0.000113352 18 1 -0.000005253 -0.000021631 -0.000035097 19 6 0.000016389 -0.000025115 -0.000071000 20 6 0.000061497 -0.000000030 -0.000086333 21 8 -0.000103647 -0.000210170 0.000044378 22 8 -0.000105517 0.000200979 0.000051640 23 8 -0.000009481 0.000113079 0.000053429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981845 RMS 0.000225413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000998884 RMS 0.000107268 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 40 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 0 0 Eigenvalues --- -0.07974 0.00025 0.00451 0.00703 0.00832 Eigenvalues --- 0.01083 0.01130 0.01454 0.01798 0.02034 Eigenvalues --- 0.02385 0.02703 0.02867 0.02987 0.03160 Eigenvalues --- 0.03388 0.03577 0.03680 0.03767 0.03852 Eigenvalues --- 0.03998 0.04144 0.04340 0.04600 0.05912 Eigenvalues --- 0.06209 0.06599 0.06698 0.07398 0.08259 Eigenvalues --- 0.09070 0.09618 0.10009 0.10449 0.11861 Eigenvalues --- 0.13232 0.13541 0.15350 0.16443 0.22586 Eigenvalues --- 0.27394 0.29982 0.31236 0.33273 0.33740 Eigenvalues --- 0.35379 0.36413 0.39153 0.39725 0.39902 Eigenvalues --- 0.40138 0.40320 0.40592 0.40732 0.40971 Eigenvalues --- 0.42838 0.44854 0.46196 0.48906 0.52509 Eigenvalues --- 0.67402 0.96108 0.97074 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 0.59108 0.54654 -0.15208 -0.15057 0.12716 D4 D69 D30 D29 R1 1 0.12553 0.11970 -0.11585 -0.11437 -0.11401 RFO step: Lambda0=1.386513387D-08 Lambda=-1.80790854D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01592467 RMS(Int)= 0.00013779 Iteration 2 RMS(Cart)= 0.00016768 RMS(Int)= 0.00003078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63276 0.00100 0.00000 -0.00084 -0.00083 2.63193 R2 2.63932 0.00022 0.00000 -0.00015 -0.00012 2.63920 R3 2.07782 0.00002 0.00000 -0.00011 -0.00011 2.07771 R4 2.81456 0.00031 0.00000 0.00050 0.00050 2.81506 R5 2.08306 0.00005 0.00000 -0.00004 -0.00004 2.08302 R6 4.10378 0.00012 0.00000 -0.00997 -0.00998 4.09380 R7 2.63501 -0.00003 0.00000 0.00001 0.00002 2.63503 R8 2.81541 0.00003 0.00000 -0.00016 -0.00017 2.81524 R9 2.08292 0.00001 0.00000 0.00006 0.00006 2.08298 R10 4.10058 0.00004 0.00000 0.00900 0.00899 4.10958 R11 2.07768 0.00002 0.00000 0.00004 0.00004 2.07772 R12 2.12420 0.00000 0.00000 -0.00041 -0.00041 2.12379 R13 2.12804 0.00002 0.00000 0.00021 0.00021 2.12825 R14 2.87683 -0.00009 0.00000 0.00010 0.00009 2.87692 R15 2.12394 -0.00001 0.00000 0.00035 0.00035 2.12428 R16 2.12821 -0.00003 0.00000 -0.00030 -0.00030 2.12791 R17 2.06478 -0.00004 0.00000 -0.00026 -0.00026 2.06453 R18 2.66525 -0.00021 0.00000 0.00093 0.00092 2.66617 R19 2.81250 -0.00001 0.00000 -0.00038 -0.00038 2.81212 R20 2.06460 -0.00001 0.00000 0.00036 0.00036 2.06496 R21 2.81206 -0.00006 0.00000 0.00052 0.00052 2.81258 R22 2.66380 -0.00007 0.00000 0.00041 0.00041 2.66421 R23 2.30643 0.00009 0.00000 -0.00019 -0.00019 2.30624 R24 2.66417 -0.00022 0.00000 -0.00070 -0.00070 2.66347 R25 2.30663 -0.00023 0.00000 0.00000 0.00000 2.30664 A1 2.06175 -0.00015 0.00000 -0.00122 -0.00126 2.06048 A2 2.10772 0.00010 0.00000 0.00074 0.00076 2.10848 A3 2.10115 0.00004 0.00000 0.00045 0.00048 2.10162 A4 2.09113 -0.00006 0.00000 -0.00309 -0.00315 2.08797 A5 2.10241 0.00003 0.00000 0.00021 0.00022 2.10263 A6 1.61880 -0.00010 0.00000 0.00422 0.00423 1.62303 A7 2.02129 0.00005 0.00000 0.00036 0.00039 2.02168 A8 1.73955 -0.00002 0.00000 0.00530 0.00528 1.74483 A9 1.70245 0.00009 0.00000 -0.00315 -0.00314 1.69932 A10 2.08808 0.00006 0.00000 0.00419 0.00413 2.09222 A11 2.10301 -0.00009 0.00000 -0.00204 -0.00203 2.10098 A12 1.61887 0.00006 0.00000 -0.00246 -0.00244 1.61642 A13 2.02223 0.00003 0.00000 -0.00027 -0.00024 2.02199 A14 1.74385 -0.00012 0.00000 -0.00538 -0.00541 1.73844 A15 1.70194 0.00003 0.00000 0.00308 0.00310 1.70503 A16 2.06114 0.00002 0.00000 0.00063 0.00058 2.06172 A17 2.10102 0.00003 0.00000 -0.00014 -0.00012 2.10090 A18 2.10824 -0.00005 0.00000 -0.00064 -0.00062 2.10762 A19 1.92406 0.00002 0.00000 0.00110 0.00116 1.92522 A20 1.87359 0.00010 0.00000 -0.00230 -0.00225 1.87134 A21 1.98166 -0.00014 0.00000 -0.00021 -0.00038 1.98128 A22 1.85433 -0.00003 0.00000 0.00163 0.00160 1.85593 A23 1.91958 0.00005 0.00000 0.00032 0.00036 1.91994 A24 1.90563 0.00001 0.00000 -0.00050 -0.00044 1.90520 A25 1.98008 0.00028 0.00000 -0.00041 -0.00059 1.97949 A26 1.92532 -0.00013 0.00000 -0.00058 -0.00053 1.92479 A27 1.87190 -0.00004 0.00000 0.00228 0.00234 1.87424 A28 1.92026 -0.00008 0.00000 -0.00121 -0.00116 1.91909 A29 1.90590 -0.00010 0.00000 0.00150 0.00156 1.90746 A30 1.85550 0.00006 0.00000 -0.00154 -0.00157 1.85394 A31 1.56513 -0.00009 0.00000 0.00155 0.00157 1.56670 A32 1.87694 0.00004 0.00000 -0.00354 -0.00361 1.87333 A33 1.73783 0.00001 0.00000 -0.00218 -0.00215 1.73568 A34 2.19832 0.00003 0.00000 0.00112 0.00113 2.19946 A35 2.10133 -0.00003 0.00000 0.00082 0.00081 2.10214 A36 1.86670 0.00002 0.00000 0.00005 0.00004 1.86675 A37 1.87274 0.00010 0.00000 0.00291 0.00285 1.87559 A38 1.56521 -0.00002 0.00000 -0.00083 -0.00080 1.56441 A39 1.73858 -0.00008 0.00000 0.00454 0.00456 1.74314 A40 2.19861 0.00003 0.00000 -0.00278 -0.00277 2.19584 A41 1.86768 -0.00003 0.00000 -0.00044 -0.00045 1.86723 A42 2.10179 0.00000 0.00000 0.00013 0.00012 2.10191 A43 1.90367 -0.00004 0.00000 0.00007 0.00007 1.90374 A44 2.35369 -0.00004 0.00000 0.00050 0.00050 2.35419 A45 2.02582 0.00008 0.00000 -0.00057 -0.00057 2.02525 A46 1.90315 0.00006 0.00000 0.00032 0.00031 1.90346 A47 2.35349 0.00002 0.00000 -0.00008 -0.00008 2.35342 A48 2.02654 -0.00008 0.00000 -0.00023 -0.00023 2.02630 A49 1.88344 -0.00001 0.00000 0.00008 0.00007 1.88351 D1 -0.59736 0.00001 0.00000 -0.00428 -0.00424 -0.60161 D2 2.94912 -0.00004 0.00000 0.00278 0.00279 2.95191 D3 1.19660 -0.00008 0.00000 0.00388 0.00386 1.20047 D4 2.71328 0.00004 0.00000 -0.00412 -0.00410 2.70919 D5 -0.02342 -0.00001 0.00000 0.00293 0.00294 -0.02048 D6 -1.77593 -0.00006 0.00000 0.00403 0.00401 -1.77192 D7 0.00133 0.00001 0.00000 -0.00696 -0.00696 -0.00563 D8 -2.97051 -0.00001 0.00000 -0.00587 -0.00587 -2.97638 D9 2.97453 -0.00001 0.00000 -0.00708 -0.00708 2.96745 D10 0.00269 -0.00003 0.00000 -0.00599 -0.00599 -0.00330 D11 2.72695 -0.00004 0.00000 0.02804 0.02801 2.75497 D12 -1.54364 -0.00001 0.00000 0.02926 0.02927 -1.51437 D13 0.56423 -0.00002 0.00000 0.02692 0.02693 0.59116 D14 -0.80139 0.00000 0.00000 0.02131 0.02130 -0.78009 D15 1.21120 0.00003 0.00000 0.02254 0.02255 1.23376 D16 -2.96411 0.00003 0.00000 0.02020 0.02021 -2.94390 D17 1.00182 0.00011 0.00000 0.02065 0.02066 1.02248 D18 3.01442 0.00014 0.00000 0.02187 0.02191 3.03632 D19 -1.16090 0.00013 0.00000 0.01953 0.01957 -1.14133 D20 -1.03903 -0.00002 0.00000 0.01374 0.01375 -1.02527 D21 1.19223 0.00003 0.00000 0.01112 0.01113 1.20337 D22 -2.98187 0.00001 0.00000 0.01153 0.01153 -2.97034 D23 1.07056 -0.00011 0.00000 0.01237 0.01235 1.08290 D24 -2.98137 -0.00006 0.00000 0.00975 0.00973 -2.97164 D25 -0.87228 -0.00007 0.00000 0.01015 0.01013 -0.86216 D26 3.12850 -0.00004 0.00000 0.01319 0.01319 -3.14150 D27 -0.92343 0.00001 0.00000 0.01057 0.01057 -0.91286 D28 1.18565 -0.00001 0.00000 0.01097 0.01097 1.19662 D29 0.60182 -0.00006 0.00000 -0.00301 -0.00304 0.59878 D30 -2.71026 -0.00002 0.00000 -0.00406 -0.00409 -2.71435 D31 -2.94870 -0.00004 0.00000 0.00217 0.00216 -2.94654 D32 0.02241 0.00000 0.00000 0.00112 0.00112 0.02352 D33 -1.19665 0.00003 0.00000 0.00396 0.00398 -1.19267 D34 1.77445 0.00006 0.00000 0.00292 0.00294 1.77739 D35 -0.58314 -0.00003 0.00000 0.02576 0.02576 -0.55738 D36 -2.74656 -0.00003 0.00000 0.02810 0.02814 -2.71842 D37 1.52293 -0.00002 0.00000 0.02896 0.02897 1.55189 D38 2.94908 -0.00002 0.00000 0.02128 0.02126 2.97034 D39 0.78567 -0.00003 0.00000 0.02362 0.02363 0.80930 D40 -1.22803 -0.00001 0.00000 0.02448 0.02446 -1.20357 D41 1.14387 -0.00001 0.00000 0.02072 0.02069 1.16456 D42 -1.01954 -0.00001 0.00000 0.02307 0.02306 -0.99648 D43 -3.03324 0.00000 0.00000 0.02392 0.02389 -3.00935 D44 -1.19856 0.00008 0.00000 0.01294 0.01293 -1.18563 D45 1.03335 0.00009 0.00000 0.01392 0.01391 1.04726 D46 2.97610 0.00013 0.00000 0.01201 0.01200 2.98810 D47 2.97746 0.00002 0.00000 0.01007 0.01009 2.98756 D48 -1.07381 0.00003 0.00000 0.01104 0.01107 -1.06274 D49 0.86894 0.00007 0.00000 0.00914 0.00916 0.87810 D50 0.91765 0.00001 0.00000 0.01083 0.01084 0.92848 D51 -3.13363 0.00002 0.00000 0.01181 0.01182 -3.12182 D52 -1.19088 0.00006 0.00000 0.00990 0.00991 -1.18097 D53 0.01248 -0.00005 0.00000 -0.03502 -0.03502 -0.02253 D54 2.17865 -0.00007 0.00000 -0.03702 -0.03704 2.14161 D55 -2.07429 -0.00010 0.00000 -0.03870 -0.03868 -2.11297 D56 -2.15267 -0.00001 0.00000 -0.03656 -0.03653 -2.18920 D57 0.01350 -0.00003 0.00000 -0.03856 -0.03855 -0.02506 D58 2.04375 -0.00006 0.00000 -0.04023 -0.04020 2.00354 D59 2.10222 -0.00001 0.00000 -0.03842 -0.03842 2.06380 D60 -2.01480 -0.00003 0.00000 -0.04042 -0.04044 -2.05524 D61 0.01545 -0.00007 0.00000 -0.04209 -0.04209 -0.02664 D62 0.00307 0.00010 0.00000 -0.01703 -0.01702 -0.01395 D63 -1.78834 0.00003 0.00000 -0.01695 -0.01693 -1.80527 D64 1.85578 0.00004 0.00000 -0.01091 -0.01091 1.84487 D65 1.79764 0.00003 0.00000 -0.01731 -0.01732 1.78032 D66 0.00623 -0.00004 0.00000 -0.01723 -0.01723 -0.01100 D67 -2.63283 -0.00002 0.00000 -0.01120 -0.01121 -2.64404 D68 -1.85012 0.00006 0.00000 -0.01314 -0.01315 -1.86326 D69 2.64166 -0.00001 0.00000 -0.01307 -0.01306 2.62860 D70 0.00260 0.00001 0.00000 -0.00703 -0.00703 -0.00444 D71 -1.94408 -0.00005 0.00000 0.00878 0.00884 -1.93524 D72 1.19918 -0.00003 0.00000 0.00853 0.00857 1.20775 D73 2.67594 0.00005 0.00000 0.00809 0.00810 2.68403 D74 -0.46399 0.00008 0.00000 0.00784 0.00783 -0.45616 D75 0.00672 0.00000 0.00000 0.00408 0.00407 0.01079 D76 -3.13321 0.00003 0.00000 0.00383 0.00381 -3.12940 D77 1.93571 0.00005 0.00000 0.01264 0.01259 1.94830 D78 -1.20807 0.00003 0.00000 0.01445 0.01440 -1.19367 D79 -0.01111 -0.00001 0.00000 0.00780 0.00781 -0.00330 D80 3.12829 -0.00004 0.00000 0.00961 0.00963 3.13792 D81 -2.68364 -0.00002 0.00000 0.01443 0.01443 -2.66921 D82 0.45576 -0.00004 0.00000 0.01624 0.01625 0.47201 D83 -0.01368 -0.00001 0.00000 0.00082 0.00084 -0.01284 D84 3.12660 -0.00003 0.00000 0.00102 0.00104 3.12764 D85 0.01530 0.00002 0.00000 -0.00522 -0.00524 0.01006 D86 -3.12456 0.00003 0.00000 -0.00665 -0.00667 -3.13123 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.071601 0.001800 NO RMS Displacement 0.015927 0.001200 NO Predicted change in Energy=-9.350037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480975 1.407467 0.746137 2 6 0 -0.233420 1.041590 0.246618 3 6 0 -0.957346 3.646927 0.081552 4 6 0 -1.855915 2.749909 0.657982 5 1 0 -2.081478 0.699357 1.335058 6 1 0 -2.757132 3.110464 1.174385 7 6 0 0.311161 1.734477 -0.954400 8 1 0 1.429864 1.632830 -0.989562 9 1 0 -0.084687 1.193603 -1.859462 10 6 0 -0.081260 3.203019 -1.038632 11 1 0 0.840670 3.844166 -1.089909 12 1 0 -0.643598 3.383381 -1.997389 13 1 0 -1.128961 4.733197 0.156067 14 1 0 0.179035 0.040154 0.451669 15 6 0 0.443744 3.459585 1.734169 16 1 0 -0.271223 3.960288 2.391190 17 6 0 0.829242 2.104344 1.806862 18 1 0 0.470271 1.375803 2.537907 19 6 0 1.596075 4.208582 1.163546 20 6 0 2.216697 2.017879 1.275179 21 8 0 2.642891 3.304825 0.889598 22 8 0 3.021046 1.114435 1.111693 23 8 0 1.815623 5.379240 0.897538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392760 0.000000 3 C 2.393960 2.709077 0.000000 4 C 1.396604 2.391666 1.394396 0.000000 5 H 1.099477 2.171898 3.394572 2.171192 0.000000 6 H 2.170754 3.392656 2.172857 1.099484 2.509136 7 C 2.492090 1.489667 2.517890 2.885671 3.469555 8 H 3.396532 2.155046 3.301915 3.841694 4.313323 9 H 2.963866 2.116791 3.247748 3.449183 3.799527 10 C 2.892855 2.519285 1.489762 2.496639 3.987931 11 H 3.833876 3.285484 2.155014 3.394715 4.930440 12 H 3.483155 3.269220 2.118936 2.986970 4.514054 13 H 3.395965 3.799758 1.102264 2.171131 4.309196 14 H 2.170688 1.102287 3.799626 3.395049 2.514923 15 C 2.981935 2.918572 2.174693 2.636333 3.762299 16 H 3.269036 3.622073 2.429688 2.642021 3.876352 17 C 2.635882 2.166346 2.923722 2.991111 3.266324 18 H 2.649303 2.420100 3.637276 3.291417 2.901008 19 C 4.181951 3.770629 2.829509 3.781475 5.086105 20 C 3.784873 2.830927 3.762059 4.183655 4.496264 21 O 4.541676 3.716022 3.705628 4.538814 5.413553 22 O 4.526333 3.368265 4.827246 5.163853 5.124249 23 O 5.163862 4.841228 3.369881 4.522274 6.105745 6 7 8 9 10 6 H 0.000000 7 C 3.979886 0.000000 8 H 4.939333 1.123862 0.000000 9 H 4.474433 1.126222 1.800975 0.000000 10 C 3.473658 1.522401 2.179770 2.170605 0.000000 11 H 4.313876 2.179341 2.290683 2.911010 1.124123 12 H 3.821212 2.172159 2.894717 2.264185 1.126041 13 H 2.514195 3.507052 4.179992 4.204949 2.205998 14 H 4.309315 2.205724 2.485626 2.596405 3.506061 15 C 3.268157 3.197183 3.424643 4.281133 2.833704 16 H 2.895265 4.060342 4.442999 5.075173 3.517558 17 C 3.778145 2.833686 2.898803 3.886727 3.183226 18 H 3.909523 3.514282 3.664686 4.435993 4.053953 19 C 4.489588 3.501127 3.361249 4.588424 2.945198 20 C 5.093415 2.946593 2.428255 3.975144 3.469709 21 O 5.411020 3.362036 2.792534 4.410700 3.339077 22 O 6.113542 3.463621 2.686236 4.298791 4.313975 23 O 5.112151 4.356304 4.212547 5.360204 3.476041 11 12 13 14 15 11 H 0.000000 12 H 1.799692 0.000000 13 H 2.494450 2.587461 0.000000 14 H 4.157491 4.225136 4.880869 0.000000 15 C 2.877651 3.887498 2.566299 3.661610 0.000000 16 H 3.656206 4.441971 2.515725 4.396808 1.092500 17 C 3.379111 4.275220 3.670224 2.553468 1.410876 18 H 4.403529 5.083304 4.416197 2.494227 2.233572 19 C 2.404474 3.960883 2.952297 4.459883 1.488111 20 C 3.289745 4.555829 4.451830 2.956625 2.330783 21 O 2.730813 4.375142 4.099412 4.113447 2.360826 22 O 4.129470 5.314519 5.588489 3.109138 3.539730 23 O 2.693870 4.290900 3.104469 5.602059 2.503414 16 17 18 19 20 16 H 0.000000 17 C 2.235394 0.000000 18 H 2.692750 1.092731 0.000000 19 C 2.248458 2.330172 3.343791 0.000000 20 C 3.347861 1.488353 2.248721 2.279652 0.000000 21 O 3.343122 2.360477 3.340408 1.409839 1.409448 22 O 4.535969 2.503434 2.934084 3.406901 1.220621 23 O 2.932464 3.539034 4.530816 1.220411 3.406204 21 22 23 21 O 0.000000 22 O 2.233861 0.000000 23 O 2.233301 4.437056 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 2.311791 -0.674875 -0.673478 2 6 0 1.382289 -1.348010 0.115632 3 6 0 1.360504 1.360728 0.152608 4 6 0 2.303120 0.721535 -0.651909 5 1 0 2.921820 -1.216385 -1.410690 6 1 0 2.908903 1.292391 -1.370251 7 6 0 0.980152 -0.775110 1.430615 8 1 0 -0.019466 -1.182033 1.744054 9 1 0 1.723813 -1.138834 2.194192 10 6 0 0.951198 0.746929 1.446869 11 1 0 -0.071222 1.108065 1.743334 12 1 0 1.659375 1.124029 2.236963 13 1 0 1.195176 2.446761 0.062141 14 1 0 1.231164 -2.433556 -0.001784 15 6 0 -0.295216 0.709131 -1.097714 16 1 0 0.063588 1.355626 -1.901990 17 6 0 -0.288893 -0.701724 -1.101956 18 1 0 0.067766 -1.337082 -1.916312 19 6 0 -1.432806 1.135462 -0.238291 20 6 0 -1.418790 -1.144146 -0.240104 21 8 0 -2.080683 -0.009015 0.269719 22 8 0 -1.869393 -2.226374 0.099978 23 8 0 -1.900050 2.210576 0.101141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204800 0.8804731 0.6752452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5451310252 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=899243. SCF Done: E(RAM1) = -0.503965361366E-01 A.U. after 14 cycles Convg = 0.7110D-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 -0.001548892 0.000359967 0.000652295 2 6 0.001829407 -0.001040782 -0.000644707 3 6 -0.000105767 0.000145011 0.000199421 4 6 0.000118311 0.000477623 0.000106190 5 1 -0.000094939 -0.000009777 -0.000017163 6 1 -0.000026937 0.000055040 -0.000028682 7 6 0.000008416 0.000290249 -0.000392032 8 1 0.000036848 -0.000007300 0.000134756 9 1 0.000087720 0.000037317 -0.000062723 10 6 -0.000039762 -0.000304803 0.000300601 11 1 -0.000112778 0.000100323 -0.000071714 12 1 -0.000048520 -0.000212048 0.000026350 13 1 0.000136379 0.000037493 0.000036847 14 1 0.000043257 -0.000119680 -0.000077210 15 6 0.000558615 -0.000517097 -0.000221848 16 1 -0.000009721 -0.000055051 -0.000116387 17 6 -0.000535221 0.000850545 0.000244012 18 1 0.000054238 -0.000112117 -0.000109456 19 6 -0.000086230 -0.000207261 0.000044063 20 6 0.000021768 -0.000113870 -0.000150797 21 8 -0.000195864 -0.000136853 -0.000045681 22 8 -0.000078055 0.000130879 0.000158166 23 8 -0.000012271 0.000352192 0.000035699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829407 RMS 0.000395219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001764981 RMS 0.000178781 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 17 18 19 27 28 29 30 31 36 37 38 39 40 41 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 0 0 ITU= 0 Eigenvalues --- -0.07974 0.00141 0.00327 0.00753 0.00788 Eigenvalues --- 0.01058 0.01130 0.01441 0.01789 0.02017 Eigenvalues --- 0.02427 0.02690 0.02896 0.02990 0.03220 Eigenvalues --- 0.03386 0.03568 0.03683 0.03757 0.03850 Eigenvalues --- 0.04042 0.04142 0.04350 0.04595 0.05878 Eigenvalues --- 0.06217 0.06604 0.06701 0.07398 0.08264 Eigenvalues --- 0.09071 0.09621 0.10007 0.10444 0.11863 Eigenvalues --- 0.13388 0.13537 0.15375 0.16404 0.22716 Eigenvalues --- 0.27415 0.30024 0.31258 0.33261 0.33769 Eigenvalues --- 0.35389 0.36598 0.39137 0.39731 0.39903 Eigenvalues --- 0.40137 0.40326 0.40591 0.40733 0.40964 Eigenvalues --- 0.42902 0.44848 0.46282 0.48911 0.52540 Eigenvalues --- 0.67380 0.96146 0.97091 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D73 1 -0.59126 -0.54815 0.15187 0.14705 -0.12669 D4 D69 D30 D82 D29 1 -0.12462 -0.12262 0.11705 0.11667 0.11562 RFO step: Lambda0=2.529192976D-07 Lambda=-5.12173133D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00765144 RMS(Int)= 0.00004204 Iteration 2 RMS(Cart)= 0.00004948 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63193 0.00176 0.00000 0.00467 0.00468 2.63661 R2 2.63920 0.00020 0.00000 0.00040 0.00040 2.63960 R3 2.07771 0.00005 0.00000 -0.00001 -0.00001 2.07770 R4 2.81506 0.00017 0.00000 0.00024 0.00025 2.81531 R5 2.08302 0.00011 0.00000 -0.00016 -0.00016 2.08286 R6 4.09380 0.00007 0.00000 0.00920 0.00921 4.10301 R7 2.63503 -0.00015 0.00000 0.00003 0.00002 2.63505 R8 2.81524 0.00006 0.00000 0.00000 0.00000 2.81524 R9 2.08298 0.00002 0.00000 0.00000 0.00000 2.08298 R10 4.10958 -0.00016 0.00000 -0.00968 -0.00968 4.09989 R11 2.07772 0.00003 0.00000 0.00002 0.00002 2.07774 R12 2.12379 0.00003 0.00000 0.00028 0.00028 2.12407 R13 2.12825 0.00000 0.00000 -0.00009 -0.00009 2.12816 R14 2.87692 -0.00004 0.00000 -0.00087 -0.00087 2.87605 R15 2.12428 -0.00003 0.00000 -0.00018 -0.00018 2.12411 R16 2.12791 -0.00003 0.00000 0.00027 0.00027 2.12818 R17 2.06453 -0.00009 0.00000 0.00016 0.00016 2.06468 R18 2.66617 -0.00037 0.00000 -0.00218 -0.00218 2.66399 R19 2.81212 -0.00013 0.00000 -0.00021 -0.00021 2.81191 R20 2.06496 -0.00002 0.00000 -0.00028 -0.00028 2.06468 R21 2.81258 -0.00010 0.00000 -0.00013 -0.00013 2.81245 R22 2.66421 -0.00009 0.00000 -0.00032 -0.00032 2.66389 R23 2.30624 0.00033 0.00000 0.00035 0.00035 2.30659 R24 2.66347 -0.00013 0.00000 0.00056 0.00056 2.66403 R25 2.30664 -0.00017 0.00000 -0.00019 -0.00019 2.30645 A1 2.06048 -0.00023 0.00000 0.00139 0.00138 2.06187 A2 2.10848 0.00018 0.00000 -0.00086 -0.00085 2.10762 A3 2.10162 0.00005 0.00000 -0.00043 -0.00043 2.10119 A4 2.08797 -0.00011 0.00000 0.00049 0.00045 2.08843 A5 2.10263 0.00009 0.00000 0.00044 0.00044 2.10307 A6 1.62303 -0.00020 0.00000 -0.00415 -0.00415 1.61888 A7 2.02168 0.00005 0.00000 0.00108 0.00109 2.02277 A8 1.74483 -0.00007 0.00000 -0.00445 -0.00446 1.74037 A9 1.69932 0.00019 0.00000 0.00362 0.00362 1.70294 A10 2.09222 0.00007 0.00000 -0.00344 -0.00345 2.08876 A11 2.10098 -0.00011 0.00000 0.00277 0.00277 2.10375 A12 1.61642 0.00013 0.00000 0.00077 0.00078 1.61720 A13 2.02199 0.00005 0.00000 -0.00040 -0.00039 2.02160 A14 1.73844 -0.00019 0.00000 0.00467 0.00466 1.74310 A15 1.70503 0.00004 0.00000 -0.00262 -0.00261 1.70242 A16 2.06172 0.00009 0.00000 -0.00015 -0.00017 2.06156 A17 2.10090 0.00001 0.00000 0.00063 0.00064 2.10153 A18 2.10762 -0.00010 0.00000 0.00009 0.00009 2.10772 A19 1.92522 -0.00002 0.00000 -0.00121 -0.00118 1.92404 A20 1.87134 0.00012 0.00000 0.00182 0.00183 1.87317 A21 1.98128 -0.00017 0.00000 -0.00035 -0.00040 1.98088 A22 1.85593 -0.00002 0.00000 -0.00076 -0.00077 1.85516 A23 1.91994 0.00008 0.00000 0.00086 0.00086 1.92080 A24 1.90520 0.00002 0.00000 -0.00037 -0.00034 1.90485 A25 1.97949 0.00039 0.00000 0.00299 0.00293 1.98242 A26 1.92479 -0.00019 0.00000 -0.00132 -0.00131 1.92347 A27 1.87424 -0.00004 0.00000 -0.00124 -0.00121 1.87303 A28 1.91909 -0.00009 0.00000 0.00144 0.00145 1.92055 A29 1.90746 -0.00017 0.00000 -0.00323 -0.00320 1.90426 A30 1.85394 0.00007 0.00000 0.00114 0.00113 1.85507 A31 1.56670 -0.00010 0.00000 -0.00146 -0.00146 1.56524 A32 1.87333 0.00007 0.00000 0.00147 0.00145 1.87478 A33 1.73568 -0.00002 0.00000 0.00040 0.00040 1.73608 A34 2.19946 0.00001 0.00000 -0.00136 -0.00135 2.19811 A35 2.10214 -0.00008 0.00000 -0.00006 -0.00006 2.10208 A36 1.86675 0.00009 0.00000 0.00127 0.00127 1.86802 A37 1.87559 0.00020 0.00000 0.00060 0.00059 1.87617 A38 1.56441 -0.00001 0.00000 -0.00278 -0.00277 1.56164 A39 1.74314 -0.00021 0.00000 -0.00276 -0.00275 1.74039 A40 2.19584 0.00008 0.00000 0.00427 0.00427 2.20012 A41 1.86723 -0.00001 0.00000 -0.00033 -0.00034 1.86689 A42 2.10191 -0.00006 0.00000 -0.00149 -0.00150 2.10041 A43 1.90374 -0.00006 0.00000 -0.00086 -0.00087 1.90288 A44 2.35419 -0.00010 0.00000 -0.00076 -0.00076 2.35343 A45 2.02525 0.00015 0.00000 0.00162 0.00162 2.02688 A46 1.90346 0.00001 0.00000 -0.00015 -0.00015 1.90331 A47 2.35342 -0.00003 0.00000 0.00011 0.00011 2.35352 A48 2.02630 0.00003 0.00000 0.00004 0.00004 2.02635 A49 1.88351 -0.00003 0.00000 0.00002 0.00002 1.88352 D1 -0.60161 0.00002 0.00000 0.00198 0.00199 -0.59961 D2 2.95191 -0.00008 0.00000 -0.00382 -0.00380 2.94811 D3 1.20047 -0.00020 0.00000 -0.00560 -0.00560 1.19487 D4 2.70919 0.00007 0.00000 0.00135 0.00136 2.71055 D5 -0.02048 -0.00003 0.00000 -0.00444 -0.00444 -0.02491 D6 -1.77192 -0.00015 0.00000 -0.00622 -0.00623 -1.77815 D7 -0.00563 0.00006 0.00000 0.00507 0.00507 -0.00056 D8 -2.97638 0.00001 0.00000 0.00134 0.00133 -2.97505 D9 2.96745 0.00002 0.00000 0.00565 0.00566 2.97311 D10 -0.00330 -0.00003 0.00000 0.00192 0.00192 -0.00138 D11 2.75497 -0.00017 0.00000 -0.01617 -0.01617 2.73880 D12 -1.51437 -0.00014 0.00000 -0.01669 -0.01668 -1.53105 D13 0.59116 -0.00013 0.00000 -0.01611 -0.01610 0.57506 D14 -0.78009 -0.00006 0.00000 -0.01078 -0.01077 -0.79086 D15 1.23376 -0.00003 0.00000 -0.01129 -0.01128 1.22247 D16 -2.94390 -0.00002 0.00000 -0.01072 -0.01070 -2.95459 D17 1.02248 0.00014 0.00000 -0.00870 -0.00870 1.01378 D18 3.03632 0.00017 0.00000 -0.00922 -0.00921 3.02711 D19 -1.14133 0.00018 0.00000 -0.00864 -0.00862 -1.14995 D20 -1.02527 -0.00001 0.00000 -0.00396 -0.00396 -1.02924 D21 1.20337 0.00011 0.00000 -0.00032 -0.00032 1.20304 D22 -2.97034 0.00003 0.00000 -0.00266 -0.00266 -2.97299 D23 1.08290 -0.00019 0.00000 -0.00517 -0.00518 1.07773 D24 -2.97164 -0.00006 0.00000 -0.00154 -0.00154 -2.97318 D25 -0.86216 -0.00015 0.00000 -0.00387 -0.00387 -0.86603 D26 -3.14150 -0.00010 0.00000 -0.00415 -0.00415 3.13753 D27 -0.91286 0.00003 0.00000 -0.00051 -0.00051 -0.91337 D28 1.19662 -0.00006 0.00000 -0.00285 -0.00284 1.19378 D29 0.59878 -0.00011 0.00000 0.00030 0.00028 0.59906 D30 -2.71435 -0.00004 0.00000 0.00410 0.00409 -2.71026 D31 -2.94654 -0.00008 0.00000 -0.00284 -0.00285 -2.94939 D32 0.02352 -0.00001 0.00000 0.00096 0.00096 0.02448 D33 -1.19267 0.00003 0.00000 -0.00500 -0.00500 -1.19767 D34 1.77739 0.00009 0.00000 -0.00120 -0.00120 1.77620 D35 -0.55738 -0.00011 0.00000 -0.01469 -0.01469 -0.57207 D36 -2.71842 -0.00014 0.00000 -0.01776 -0.01775 -2.73617 D37 1.55189 -0.00011 0.00000 -0.01774 -0.01773 1.53416 D38 2.97034 -0.00011 0.00000 -0.01245 -0.01246 2.95788 D39 0.80930 -0.00014 0.00000 -0.01552 -0.01552 0.79378 D40 -1.20357 -0.00010 0.00000 -0.01549 -0.01550 -1.21907 D41 1.16456 -0.00006 0.00000 -0.01184 -0.01186 1.15270 D42 -0.99648 -0.00009 0.00000 -0.01491 -0.01492 -1.01140 D43 -3.00935 -0.00006 0.00000 -0.01489 -0.01490 -3.02425 D44 -1.18563 0.00012 0.00000 -0.00270 -0.00270 -1.18834 D45 1.04726 0.00011 0.00000 -0.00439 -0.00439 1.04287 D46 2.98810 0.00022 0.00000 -0.00240 -0.00240 2.98569 D47 2.98756 0.00005 0.00000 -0.00007 -0.00006 2.98750 D48 -1.06274 0.00004 0.00000 -0.00175 -0.00174 -1.06448 D49 0.87810 0.00016 0.00000 0.00023 0.00024 0.87834 D50 0.92848 0.00004 0.00000 -0.00009 -0.00009 0.92839 D51 -3.12182 0.00003 0.00000 -0.00178 -0.00178 -3.12359 D52 -1.18097 0.00014 0.00000 0.00021 0.00021 -1.18077 D53 -0.02253 0.00002 0.00000 0.02034 0.02035 -0.00219 D54 2.14161 -0.00001 0.00000 0.02189 0.02188 2.16350 D55 -2.11297 -0.00006 0.00000 0.02222 0.02222 -2.09075 D56 -2.18920 0.00011 0.00000 0.02152 0.02153 -2.16767 D57 -0.02506 0.00008 0.00000 0.02307 0.02307 -0.00199 D58 2.00354 0.00003 0.00000 0.02340 0.02341 2.02695 D59 2.06380 0.00008 0.00000 0.02216 0.02217 2.08597 D60 -2.05524 0.00005 0.00000 0.02371 0.02371 -2.03153 D61 -0.02664 -0.00001 0.00000 0.02404 0.02404 -0.00260 D62 -0.01395 0.00021 0.00000 0.00660 0.00660 -0.00735 D63 -1.80527 0.00003 0.00000 0.00772 0.00773 -1.79754 D64 1.84487 0.00005 0.00000 0.00360 0.00360 1.84848 D65 1.78032 0.00014 0.00000 0.00520 0.00519 1.78551 D66 -0.01100 -0.00004 0.00000 0.00632 0.00632 -0.00468 D67 -2.64404 -0.00002 0.00000 0.00220 0.00219 -2.64184 D68 -1.86326 0.00017 0.00000 0.00503 0.00503 -1.85823 D69 2.62860 -0.00001 0.00000 0.00616 0.00616 2.63477 D70 -0.00444 0.00001 0.00000 0.00203 0.00203 -0.00240 D71 -1.93524 -0.00007 0.00000 -0.00093 -0.00092 -1.93616 D72 1.20775 -0.00005 0.00000 0.00065 0.00066 1.20841 D73 2.68403 0.00008 0.00000 0.00056 0.00057 2.68460 D74 -0.45616 0.00009 0.00000 0.00215 0.00215 -0.45401 D75 0.01079 0.00002 0.00000 0.00120 0.00120 0.01199 D76 -3.12940 0.00004 0.00000 0.00278 0.00278 -3.12662 D77 1.94830 0.00009 0.00000 -0.00519 -0.00520 1.94311 D78 -1.19367 0.00004 0.00000 -0.00818 -0.00819 -1.20186 D79 -0.00330 -0.00004 0.00000 -0.00464 -0.00464 -0.00793 D80 3.13792 -0.00008 0.00000 -0.00764 -0.00763 3.13028 D81 -2.66921 -0.00007 0.00000 -0.01049 -0.01048 -2.67969 D82 0.47201 -0.00011 0.00000 -0.01348 -0.01348 0.45853 D83 -0.01284 -0.00005 0.00000 -0.00410 -0.00409 -0.01694 D84 3.12764 -0.00006 0.00000 -0.00535 -0.00535 3.12230 D85 0.01006 0.00005 0.00000 0.00538 0.00538 0.01544 D86 -3.13123 0.00009 0.00000 0.00775 0.00775 -3.12349 Item Value Threshold Converged? Maximum Force 0.001765 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.037177 0.001800 NO RMS Displacement 0.007650 0.001200 NO Predicted change in Energy=-2.572231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481897 1.407678 0.743552 2 6 0 -0.233053 1.039362 0.242142 3 6 0 -0.955418 3.648678 0.086191 4 6 0 -1.853868 2.751630 0.662790 5 1 0 -2.084843 0.697837 1.327861 6 1 0 -2.753715 3.112174 1.181607 7 6 0 0.316495 1.737856 -0.953516 8 1 0 1.436416 1.645091 -0.977468 9 1 0 -0.065013 1.195320 -1.863666 10 6 0 -0.087809 3.202576 -1.039705 11 1 0 0.827569 3.851604 -1.105207 12 1 0 -0.663081 3.370697 -1.993167 13 1 0 -1.122647 4.735535 0.162142 14 1 0 0.177726 0.036911 0.445123 15 6 0 0.445229 3.460371 1.732327 16 1 0 -0.268346 3.963613 2.389059 17 6 0 0.826929 2.105456 1.808690 18 1 0 0.464991 1.375412 2.536544 19 6 0 1.598212 4.206298 1.159298 20 6 0 2.214941 2.014819 1.279350 21 8 0 2.642195 3.299360 0.885917 22 8 0 3.019974 1.110499 1.125104 23 8 0 1.819337 5.376747 0.892826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395235 0.000000 3 C 2.394031 2.711948 0.000000 4 C 1.396814 2.394963 1.394409 0.000000 5 H 1.099470 2.173603 3.394820 2.171113 0.000000 6 H 2.171340 3.396009 2.172935 1.099494 2.509542 7 C 2.494649 1.489797 2.519919 2.889751 3.471706 8 H 3.396296 2.154410 3.296453 3.839381 4.314057 9 H 2.974935 2.118251 3.257871 3.464835 3.809599 10 C 2.888796 2.518675 1.489762 2.494154 3.983369 11 H 3.837228 3.293777 2.153984 3.394976 4.934390 12 H 3.466054 3.258320 2.118127 2.975790 4.493863 13 H 3.397312 3.802561 1.102267 2.172835 4.311348 14 H 2.173112 1.102202 3.802330 3.397713 2.516996 15 C 2.984131 2.922670 2.169570 2.632882 3.767817 16 H 3.273103 3.627911 2.423726 2.638708 3.884725 17 C 2.636683 2.171219 2.919812 2.986185 3.269710 18 H 2.646930 2.421668 3.631740 3.283601 2.902012 19 C 4.182367 3.771497 2.825512 3.778813 5.089460 20 C 3.784483 2.831959 3.760890 4.180698 4.497214 21 O 4.539479 3.713366 3.701946 4.534796 5.413697 22 O 4.527775 3.371478 4.829641 5.163465 5.125480 23 O 5.164682 4.842376 3.366919 4.520685 6.109343 6 7 8 9 10 6 H 0.000000 7 C 3.984180 0.000000 8 H 4.936713 1.124011 0.000000 9 H 4.491896 1.126174 1.800536 0.000000 10 C 3.471232 1.521938 2.180114 2.169910 0.000000 11 H 4.312989 2.179939 2.292534 2.903069 1.124031 12 H 3.810088 2.169473 2.901250 2.259805 1.126185 13 H 2.516941 3.507407 4.171134 4.213741 2.205740 14 H 4.311960 2.206505 2.488836 2.594482 3.506659 15 C 3.264625 3.193334 3.408912 4.280417 2.834563 16 H 2.891357 4.058181 4.428912 5.078430 3.516843 17 C 3.771966 2.832923 2.888959 3.887172 3.186499 18 H 3.900290 3.511971 3.655773 4.435672 4.053847 19 C 4.487413 3.492848 3.339421 4.579369 2.947157 20 C 5.089330 2.943891 2.415787 3.968415 3.477275 21 O 5.407247 3.351221 2.768160 4.395016 3.342201 22 O 6.111086 3.467425 2.685936 4.296171 4.326835 23 O 5.111212 4.348452 4.191645 5.351014 3.478347 11 12 13 14 15 11 H 0.000000 12 H 1.800496 0.000000 13 H 2.488142 2.592169 0.000000 14 H 4.168657 4.215014 4.883454 0.000000 15 C 2.889783 3.887891 2.559249 3.667224 0.000000 16 H 3.663805 4.439737 2.506960 4.404186 1.092583 17 C 3.397032 4.274937 3.664599 2.561183 1.409724 18 H 4.418749 5.076612 4.410080 2.499630 2.234773 19 C 2.418197 3.968591 2.945757 4.462244 1.487999 20 C 3.314315 4.564075 4.448588 2.959443 2.329525 21 O 2.749984 4.383955 4.093957 4.112357 2.359872 22 O 4.158675 5.328884 5.588335 3.113412 3.538351 23 O 2.702184 4.302975 3.098438 5.604389 2.503085 16 17 18 19 20 16 H 0.000000 17 C 2.233653 0.000000 18 H 2.694127 1.092582 0.000000 19 C 2.248387 2.330263 3.345880 0.000000 20 C 3.346037 1.488285 2.247599 2.279769 0.000000 21 O 3.342442 2.360531 3.341611 1.409672 1.409745 22 O 4.533309 2.503332 2.930918 3.406839 1.220519 23 O 2.931567 3.539072 4.532852 1.220596 3.407119 21 22 23 21 O 0.000000 22 O 2.234063 0.000000 23 O 2.234431 4.438058 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 2.311189 -0.682159 -0.669314 2 6 0 1.380025 -1.352622 0.124471 3 6 0 1.361069 1.359189 0.144047 4 6 0 2.301450 0.714582 -0.658785 5 1 0 2.923322 -1.228600 -1.401112 6 1 0 2.906719 1.280808 -1.381230 7 6 0 0.972466 -0.770456 1.433850 8 1 0 -0.034575 -1.165899 1.738634 9 1 0 1.703795 -1.138989 2.206902 10 6 0 0.960386 0.751401 1.443831 11 1 0 -0.053494 1.126519 1.751694 12 1 0 1.684001 1.120666 2.223779 13 1 0 1.194183 2.444660 0.049736 14 1 0 1.228150 -2.438532 0.012297 15 6 0 -0.294634 0.707621 -1.097380 16 1 0 0.063781 1.352478 -1.903256 17 6 0 -0.289771 -0.702089 -1.101409 18 1 0 0.068772 -1.341632 -1.911450 19 6 0 -1.429863 1.137031 -0.236566 20 6 0 -1.420541 -1.142716 -0.239899 21 8 0 -2.077411 -0.006214 0.274167 22 8 0 -1.876759 -2.224037 0.095176 23 8 0 -1.895243 2.213979 0.100273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199259 0.8808364 0.6753327 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5482924984 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=899243. SCF Done: E(RAM1) = -0.504160449319E-01 A.U. after 14 cycles Convg = 0.3754D-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 0.000771400 -0.000185339 -0.000318120 2 6 -0.000809424 0.000531304 0.000330083 3 6 0.000022483 -0.000131497 -0.000010282 4 6 -0.000013549 -0.000189749 -0.000136094 5 1 0.000036808 0.000000624 -0.000001852 6 1 0.000032983 -0.000019328 0.000048732 7 6 -0.000075352 -0.000115694 0.000179560 8 1 -0.000009004 0.000022362 -0.000024052 9 1 0.000017406 -0.000031184 0.000008255 10 6 0.000056708 0.000169044 -0.000139598 11 1 0.000042457 -0.000030221 -0.000001091 12 1 -0.000019807 0.000064895 0.000004476 13 1 -0.000064592 -0.000027472 0.000030926 14 1 -0.000049118 0.000033957 -0.000017508 15 6 -0.000316477 0.000282038 0.000109582 16 1 0.000040786 0.000076201 0.000045203 17 6 0.000229813 -0.000463180 -0.000065268 18 1 -0.000076497 0.000067017 0.000036288 19 6 0.000112407 0.000040451 -0.000102994 20 6 0.000016799 0.000071892 0.000052844 21 8 0.000006445 0.000034012 -0.000014075 22 8 0.000036261 0.000001398 -0.000015999 23 8 0.000011065 -0.000201531 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809424 RMS 0.000191800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000865213 RMS 0.000086414 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 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 0 0 ITU= 0 0 Eigenvalues --- -0.07980 -0.00063 0.00184 0.00767 0.00812 Eigenvalues --- 0.01064 0.01137 0.01473 0.01784 0.02010 Eigenvalues --- 0.02452 0.02699 0.02899 0.03007 0.03291 Eigenvalues --- 0.03430 0.03568 0.03682 0.03783 0.03849 Eigenvalues --- 0.04071 0.04142 0.04374 0.04603 0.05887 Eigenvalues --- 0.06385 0.06612 0.06752 0.07398 0.08330 Eigenvalues --- 0.09055 0.09635 0.10029 0.10452 0.11881 Eigenvalues --- 0.13487 0.13592 0.15395 0.16440 0.22785 Eigenvalues --- 0.27503 0.30093 0.31328 0.33262 0.33988 Eigenvalues --- 0.35440 0.36989 0.39166 0.39748 0.39903 Eigenvalues --- 0.40138 0.40336 0.40590 0.40736 0.40971 Eigenvalues --- 0.43183 0.44887 0.46378 0.49003 0.52615 Eigenvalues --- 0.67516 0.96231 0.97122 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 -0.59020 -0.54843 0.15128 0.14457 -0.12569 D73 D4 D82 D30 R1 1 -0.12506 -0.12504 0.11768 0.11676 0.11591 RFO step: Lambda0=1.005981045D-08 Lambda=-6.28707212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08056992 RMS(Int)= 0.00261524 Iteration 2 RMS(Cart)= 0.00323262 RMS(Int)= 0.00111094 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00111094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63661 -0.00087 0.00000 0.03145 0.03092 2.66754 R2 2.63960 -0.00008 0.00000 -0.00121 -0.00195 2.63765 R3 2.07770 -0.00002 0.00000 -0.00087 -0.00087 2.07683 R4 2.81531 -0.00009 0.00000 0.00381 0.00421 2.81952 R5 2.08286 -0.00005 0.00000 0.00017 0.00017 2.08303 R6 4.10301 -0.00004 0.00000 -0.06465 -0.06492 4.03809 R7 2.63505 -0.00001 0.00000 0.00015 -0.00002 2.63503 R8 2.81524 -0.00003 0.00000 -0.00531 -0.00502 2.81023 R9 2.08298 -0.00002 0.00000 -0.00101 -0.00101 2.08197 R10 4.09989 0.00001 0.00000 0.05440 0.05460 4.15449 R11 2.07774 -0.00001 0.00000 0.00086 0.00086 2.07860 R12 2.12407 -0.00001 0.00000 -0.00012 -0.00012 2.12396 R13 2.12816 0.00000 0.00000 0.00049 0.00049 2.12865 R14 2.87605 0.00001 0.00000 -0.00421 -0.00331 2.87273 R15 2.12411 0.00002 0.00000 0.00099 0.00099 2.12510 R16 2.12818 0.00002 0.00000 -0.00041 -0.00041 2.12777 R17 2.06468 0.00004 0.00000 -0.00059 -0.00059 2.06409 R18 2.66399 0.00018 0.00000 -0.00831 -0.00852 2.65548 R19 2.81191 0.00008 0.00000 -0.00684 -0.00680 2.80511 R20 2.06468 0.00000 0.00000 0.00119 0.00119 2.06587 R21 2.81245 0.00004 0.00000 0.00321 0.00316 2.81561 R22 2.66389 -0.00002 0.00000 0.00589 0.00594 2.66983 R23 2.30659 -0.00019 0.00000 0.00173 0.00173 2.30832 R24 2.66403 0.00000 0.00000 -0.00306 -0.00307 2.66096 R25 2.30645 0.00002 0.00000 -0.00076 -0.00076 2.30569 A1 2.06187 0.00011 0.00000 -0.00740 -0.00804 2.05382 A2 2.10762 -0.00009 0.00000 0.00235 0.00266 2.11028 A3 2.10119 -0.00003 0.00000 0.00297 0.00308 2.10428 A4 2.08843 0.00005 0.00000 -0.01918 -0.01850 2.06993 A5 2.10307 -0.00004 0.00000 0.01472 0.01409 2.11717 A6 1.61888 0.00008 0.00000 -0.03413 -0.03382 1.58506 A7 2.02277 -0.00002 0.00000 -0.00720 -0.00749 2.01528 A8 1.74037 0.00004 0.00000 0.06144 0.05889 1.79926 A9 1.70294 -0.00007 0.00000 0.00436 0.00634 1.70927 A10 2.08876 -0.00003 0.00000 0.01164 0.01175 2.10051 A11 2.10375 0.00006 0.00000 -0.00731 -0.00814 2.09561 A12 1.61720 -0.00005 0.00000 0.01869 0.01855 1.63575 A13 2.02160 -0.00002 0.00000 0.00628 0.00673 2.02833 A14 1.74310 0.00009 0.00000 -0.05809 -0.05978 1.68332 A15 1.70242 -0.00003 0.00000 0.01103 0.01274 1.71516 A16 2.06156 -0.00004 0.00000 0.00890 0.00864 2.07019 A17 2.10153 -0.00001 0.00000 -0.00137 -0.00141 2.10012 A18 2.10772 0.00004 0.00000 -0.00552 -0.00542 2.10230 A19 1.92404 0.00001 0.00000 -0.00236 -0.00171 1.92233 A20 1.87317 -0.00005 0.00000 -0.01139 -0.01086 1.86230 A21 1.98088 0.00007 0.00000 0.00475 0.00282 1.98370 A22 1.85516 0.00000 0.00000 0.01117 0.01088 1.86604 A23 1.92080 -0.00004 0.00000 0.00174 0.00169 1.92250 A24 1.90485 0.00000 0.00000 -0.00378 -0.00259 1.90226 A25 1.98242 -0.00018 0.00000 0.00368 0.00195 1.98437 A26 1.92347 0.00008 0.00000 -0.00865 -0.00807 1.91540 A27 1.87303 0.00002 0.00000 0.01554 0.01604 1.88907 A28 1.92055 0.00004 0.00000 0.00248 0.00239 1.92294 A29 1.90426 0.00007 0.00000 -0.00562 -0.00458 1.89968 A30 1.85507 -0.00003 0.00000 -0.00793 -0.00816 1.84691 A31 1.56524 0.00004 0.00000 -0.05532 -0.05344 1.51180 A32 1.87478 -0.00003 0.00000 -0.01446 -0.01942 1.85536 A33 1.73608 0.00001 0.00000 0.07733 0.07942 1.81550 A34 2.19811 0.00001 0.00000 0.00823 0.00811 2.20621 A35 2.10208 0.00005 0.00000 -0.01130 -0.01077 2.09131 A36 1.86802 -0.00007 0.00000 0.00410 0.00399 1.87201 A37 1.87617 -0.00010 0.00000 0.02267 0.01762 1.89380 A38 1.56164 0.00003 0.00000 0.04300 0.04481 1.60645 A39 1.74039 0.00009 0.00000 -0.07017 -0.06824 1.67215 A40 2.20012 -0.00004 0.00000 -0.00467 -0.00472 2.19540 A41 1.86689 -0.00001 0.00000 0.00031 0.00053 1.86742 A42 2.10041 0.00004 0.00000 0.00203 0.00227 2.10267 A43 1.90288 0.00004 0.00000 -0.00243 -0.00241 1.90047 A44 2.35343 0.00005 0.00000 0.00208 0.00207 2.35549 A45 2.02688 -0.00009 0.00000 0.00035 0.00034 2.02722 A46 1.90331 0.00001 0.00000 -0.00212 -0.00225 1.90106 A47 2.35352 0.00003 0.00000 -0.00371 -0.00366 2.34986 A48 2.02635 -0.00004 0.00000 0.00583 0.00590 2.03224 A49 1.88352 0.00003 0.00000 0.00013 0.00014 1.88367 D1 -0.59961 -0.00002 0.00000 -0.01960 -0.01973 -0.61935 D2 2.94811 0.00004 0.00000 0.01490 0.01420 2.96231 D3 1.19487 0.00008 0.00000 0.02821 0.02556 1.22044 D4 2.71055 -0.00004 0.00000 -0.00603 -0.00530 2.70525 D5 -0.02491 0.00002 0.00000 0.02846 0.02864 0.00373 D6 -1.77815 0.00006 0.00000 0.04178 0.04000 -1.73815 D7 -0.00056 -0.00001 0.00000 0.00414 0.00412 0.00356 D8 -2.97505 0.00002 0.00000 -0.00881 -0.00800 -2.98305 D9 2.97311 0.00000 0.00000 -0.00943 -0.01030 2.96281 D10 -0.00138 0.00003 0.00000 -0.02238 -0.02242 -0.02380 D11 2.73880 0.00006 0.00000 0.06983 0.06896 2.80776 D12 -1.53105 0.00004 0.00000 0.07552 0.07494 -1.45612 D13 0.57506 0.00005 0.00000 0.06585 0.06597 0.64104 D14 -0.79086 0.00000 0.00000 0.04201 0.04207 -0.74880 D15 1.22247 -0.00002 0.00000 0.04770 0.04804 1.27051 D16 -2.95459 -0.00002 0.00000 0.03803 0.03908 -2.91552 D17 1.01378 -0.00007 0.00000 0.07809 0.07924 1.09302 D18 3.02711 -0.00009 0.00000 0.08378 0.08522 3.11233 D19 -1.14995 -0.00008 0.00000 0.07411 0.07625 -1.07370 D20 -1.02924 -0.00001 0.00000 -0.13821 -0.13921 -1.16845 D21 1.20304 -0.00007 0.00000 -0.12106 -0.12044 1.08261 D22 -2.97299 -0.00001 0.00000 -0.11706 -0.11727 -3.09027 D23 1.07773 0.00006 0.00000 -0.15598 -0.15777 0.91996 D24 -2.97318 0.00000 0.00000 -0.13883 -0.13899 -3.11218 D25 -0.86603 0.00006 0.00000 -0.13483 -0.13583 -1.00186 D26 3.13753 0.00003 0.00000 -0.14748 -0.14825 2.98929 D27 -0.91337 -0.00003 0.00000 -0.13033 -0.12947 -1.04285 D28 1.19378 0.00003 0.00000 -0.12633 -0.12631 1.06747 D29 0.59906 0.00004 0.00000 -0.02708 -0.02687 0.57219 D30 -2.71026 0.00001 0.00000 -0.01366 -0.01433 -2.72459 D31 -2.94939 0.00003 0.00000 0.00421 0.00499 -2.94439 D32 0.02448 0.00000 0.00000 0.01763 0.01753 0.04202 D33 -1.19767 -0.00003 0.00000 0.02737 0.02977 -1.16790 D34 1.77620 -0.00006 0.00000 0.04079 0.04231 1.81851 D35 -0.57207 0.00004 0.00000 0.07111 0.07081 -0.50126 D36 -2.73617 0.00005 0.00000 0.07183 0.07246 -2.66371 D37 1.53416 0.00003 0.00000 0.07710 0.07752 1.61168 D38 2.95788 0.00004 0.00000 0.04441 0.04356 3.00143 D39 0.79378 0.00004 0.00000 0.04513 0.04521 0.83899 D40 -1.21907 0.00002 0.00000 0.05039 0.05027 -1.16881 D41 1.15270 0.00003 0.00000 0.06120 0.05918 1.21188 D42 -1.01140 0.00004 0.00000 0.06192 0.06083 -0.95057 D43 -3.02425 0.00002 0.00000 0.06718 0.06589 -2.95836 D44 -1.18834 -0.00009 0.00000 -0.11909 -0.11962 -1.30796 D45 1.04287 -0.00007 0.00000 -0.13541 -0.13380 0.90907 D46 2.98569 -0.00015 0.00000 -0.10423 -0.10341 2.88228 D47 2.98750 -0.00006 0.00000 -0.12620 -0.12633 2.86117 D48 -1.06448 -0.00004 0.00000 -0.14252 -0.14050 -1.20498 D49 0.87834 -0.00012 0.00000 -0.11133 -0.11012 0.76823 D50 0.92839 -0.00005 0.00000 -0.12162 -0.12239 0.80600 D51 -3.12359 -0.00003 0.00000 -0.13794 -0.13656 3.02303 D52 -1.18077 -0.00011 0.00000 -0.10675 -0.10618 -1.28694 D53 -0.00219 0.00000 0.00000 -0.08791 -0.08790 -0.09009 D54 2.16350 0.00002 0.00000 -0.09466 -0.09524 2.06826 D55 -2.09075 0.00005 0.00000 -0.10606 -0.10634 -2.19709 D56 -2.16767 -0.00003 0.00000 -0.08964 -0.08904 -2.25672 D57 -0.00199 -0.00002 0.00000 -0.09640 -0.09638 -0.09837 D58 2.02695 0.00001 0.00000 -0.10780 -0.10748 1.91947 D59 2.08597 -0.00001 0.00000 -0.10192 -0.10164 1.98433 D60 -2.03153 0.00000 0.00000 -0.10868 -0.10897 -2.14051 D61 -0.00260 0.00003 0.00000 -0.12008 -0.12008 -0.12267 D62 -0.00735 -0.00007 0.00000 0.15574 0.15581 0.14845 D63 -1.79754 -0.00001 0.00000 0.08237 0.08345 -1.71409 D64 1.84848 -0.00001 0.00000 0.08616 0.08631 1.93479 D65 1.78551 -0.00004 0.00000 0.07454 0.07356 1.85908 D66 -0.00468 0.00002 0.00000 0.00118 0.00121 -0.00347 D67 -2.64184 0.00002 0.00000 0.00496 0.00407 -2.63777 D68 -1.85823 -0.00003 0.00000 0.07296 0.07277 -1.78546 D69 2.63477 0.00003 0.00000 -0.00041 0.00041 2.63518 D70 -0.00240 0.00002 0.00000 0.00338 0.00327 0.00087 D71 -1.93616 0.00003 0.00000 -0.01855 -0.01597 -1.95213 D72 1.20841 0.00003 0.00000 -0.02162 -0.01945 1.18896 D73 2.68460 -0.00003 0.00000 0.00246 0.00249 2.68709 D74 -0.45401 -0.00003 0.00000 -0.00061 -0.00099 -0.45500 D75 0.01199 -0.00002 0.00000 -0.00247 -0.00291 0.00908 D76 -3.12662 -0.00002 0.00000 -0.00553 -0.00640 -3.13301 D77 1.94311 -0.00009 0.00000 -0.00635 -0.00958 1.93353 D78 -1.20186 -0.00006 0.00000 -0.01005 -0.01273 -1.21459 D79 -0.00793 -0.00001 0.00000 -0.00328 -0.00265 -0.01058 D80 3.13028 0.00001 0.00000 -0.00698 -0.00580 3.12449 D81 -2.67969 0.00001 0.00000 0.00253 0.00241 -2.67727 D82 0.45853 0.00004 0.00000 -0.00117 -0.00073 0.45780 D83 -0.01694 0.00001 0.00000 0.00041 0.00124 -0.01570 D84 3.12230 0.00001 0.00000 0.00283 0.00399 3.12628 D85 0.01544 0.00000 0.00000 0.00171 0.00080 0.01624 D86 -3.12349 -0.00002 0.00000 0.00465 0.00332 -3.12017 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.263967 0.001800 NO RMS Displacement 0.080499 0.001200 NO Predicted change in Energy=-1.726143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433861 1.367194 0.752739 2 6 0 -0.155477 1.064494 0.236293 3 6 0 -1.027239 3.635914 0.086216 4 6 0 -1.868966 2.690954 0.671784 5 1 0 -1.989513 0.631874 1.351391 6 1 0 -2.786718 3.006602 1.189460 7 6 0 0.313844 1.790669 -0.979663 8 1 0 1.431896 1.716339 -1.067406 9 1 0 -0.121214 1.250634 -1.867324 10 6 0 -0.119391 3.247089 -1.025592 11 1 0 0.781759 3.919766 -1.033154 12 1 0 -0.652648 3.437362 -1.998852 13 1 0 -1.257517 4.709762 0.173593 14 1 0 0.317412 0.085045 0.415471 15 6 0 0.472845 3.502777 1.687860 16 1 0 -0.224005 4.079538 2.300068 17 6 0 0.776792 2.138340 1.831260 18 1 0 0.355837 1.465159 2.582749 19 6 0 1.671813 4.163045 1.113437 20 6 0 2.172328 1.949559 1.344632 21 8 0 2.675211 3.190016 0.907397 22 8 0 2.928238 0.995769 1.257623 23 8 0 1.958899 5.307621 0.797813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411599 0.000000 3 C 2.399310 2.719318 0.000000 4 C 1.395784 2.402306 1.394398 0.000000 5 H 1.099012 2.189587 3.398661 2.171683 0.000000 6 H 2.169932 3.406426 2.170011 1.099949 2.510197 7 C 2.497003 1.492025 2.517843 2.881398 3.475927 8 H 3.412828 2.155060 3.326102 3.856209 4.328126 9 H 2.932808 2.112114 3.213528 3.402386 3.772735 10 C 2.902465 2.521384 1.487108 2.500277 3.998344 11 H 3.822827 3.262281 2.146167 3.382770 4.916933 12 H 3.530884 3.297507 2.127733 3.028011 4.569693 13 H 3.396950 3.808727 1.101731 2.167406 4.307226 14 H 2.196500 1.102292 3.811189 3.411262 2.548896 15 C 3.011759 2.906382 2.198463 2.678721 3.797170 16 H 3.348849 3.654361 2.396482 2.699142 3.987906 17 C 2.577763 2.136865 2.922744 2.941055 3.186245 18 H 2.561553 2.434714 3.585771 3.178696 2.776918 19 C 4.194294 3.702619 2.935631 3.859952 5.092259 20 C 3.700552 2.725882 3.829443 4.163466 4.365462 21 O 4.497897 3.602918 3.818546 4.577567 5.338621 22 O 4.406901 3.249175 4.897791 5.121526 4.932088 23 O 5.199982 4.773889 3.495424 4.638467 6.144836 6 7 8 9 10 6 H 0.000000 7 C 3.974553 0.000000 8 H 4.955292 1.123950 0.000000 9 H 4.419532 1.126436 1.808011 0.000000 10 C 3.475474 1.520185 2.179779 2.166645 0.000000 11 H 4.302082 2.180564 2.297595 2.938616 1.124554 12 H 3.860717 2.164360 2.859167 2.254219 1.125966 13 H 2.504236 3.510025 4.211128 4.173978 2.207439 14 H 4.332456 2.203534 2.470246 2.600412 3.502283 15 C 3.334567 3.173684 3.420910 4.250222 2.789076 16 H 2.992012 4.035448 4.434704 5.037899 3.429859 17 C 3.723491 2.869927 3.001584 3.908192 3.192816 18 H 3.767353 3.577499 3.813741 4.480708 4.052313 19 C 4.606695 3.442865 3.286337 4.536742 2.936467 20 C 5.072825 2.980194 2.533882 4.008179 3.543096 21 O 5.472282 3.330949 2.759964 4.390931 3.398457 22 O 6.058780 3.531624 2.857275 4.373718 4.423749 23 O 5.288568 4.270196 4.080941 5.281001 3.448171 11 12 13 14 15 11 H 0.000000 12 H 1.795218 0.000000 13 H 2.497795 2.589282 0.000000 14 H 4.125435 4.243583 4.891514 0.000000 15 C 2.770059 3.855238 2.596916 3.650209 0.000000 16 H 3.485320 4.367703 2.446881 4.449811 1.092270 17 C 3.373184 4.289582 3.674029 2.536042 1.405217 18 H 4.391043 5.088977 4.351367 2.569686 2.228543 19 C 2.336501 3.951719 3.124609 4.353349 1.484399 20 C 3.386630 4.623087 4.555644 2.789349 2.327775 21 O 2.807745 4.425168 4.279538 3.929638 2.357405 22 O 4.290080 5.421139 5.699948 2.890511 3.535413 23 O 2.581519 4.259035 3.330528 5.487801 2.501600 16 17 18 19 20 16 H 0.000000 17 C 2.233748 0.000000 18 H 2.692788 1.093212 0.000000 19 C 2.238123 2.327179 3.342044 0.000000 20 C 3.345457 1.489955 2.251048 2.281116 0.000000 21 O 3.337100 2.358715 3.340873 1.412815 1.408120 22 O 4.531331 2.502648 2.931473 3.410430 1.220117 23 O 2.920621 3.536910 4.529936 1.221511 3.408980 21 22 23 21 O 0.000000 22 O 2.236381 0.000000 23 O 2.238160 4.443322 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 2.247187 -0.838232 -0.612643 2 6 0 1.256129 -1.355893 0.249008 3 6 0 1.480991 1.344699 0.023317 4 6 0 2.351087 0.549414 -0.721532 5 1 0 2.794977 -1.495534 -1.302359 6 1 0 3.001197 0.999412 -1.486220 7 6 0 0.948141 -0.617485 1.508388 8 1 0 -0.057626 -0.927594 1.902758 9 1 0 1.712802 -0.942010 2.269200 10 6 0 1.008945 0.894180 1.359616 11 1 0 0.003051 1.346338 1.579505 12 1 0 1.708589 1.308415 2.138531 13 1 0 1.411603 2.425584 -0.178388 14 1 0 1.007702 -2.429800 0.256378 15 6 0 -0.296946 0.699092 -1.097116 16 1 0 0.058570 1.342044 -1.905370 17 6 0 -0.284023 -0.705984 -1.082060 18 1 0 0.083706 -1.350549 -1.884821 19 6 0 -1.434525 1.138134 -0.250594 20 6 0 -1.420146 -1.142767 -0.222753 21 8 0 -2.083120 -0.003148 0.271753 22 8 0 -1.872088 -2.224130 0.116494 23 8 0 -1.902994 2.218870 0.072879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190772 0.8801813 0.6741399 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.4494558092 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=899243. SCF Done: E(RAM1) = -0.489053590626E-01 A.U. after 15 cycles Convg = 0.5121D-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 0.012830783 -0.001717000 -0.005489538 2 6 -0.014814955 0.004666928 0.004811133 3 6 0.001396924 -0.001741335 0.001317147 4 6 -0.000074468 -0.000565527 -0.001125094 5 1 0.000373824 -0.000298092 -0.000758652 6 1 0.000260525 -0.000159712 0.000199251 7 6 -0.000108102 -0.001530742 0.002498425 8 1 -0.000240314 0.000363415 0.000486960 9 1 0.000933231 -0.000109128 -0.000340235 10 6 0.000326299 0.001129930 -0.002055901 11 1 0.000060834 -0.000073418 -0.001376378 12 1 -0.001020004 0.000216108 0.000364133 13 1 0.000462674 0.000175504 -0.000214373 14 1 -0.001444991 0.000054852 0.001017978 15 6 -0.006395216 0.005559548 0.001744030 16 1 -0.000083219 -0.000281639 0.000998497 17 6 0.004050202 -0.006106072 -0.001239198 18 1 0.000317982 -0.000218991 0.000114952 19 6 0.001791918 0.000839045 -0.001978984 20 6 0.000441038 0.001504846 0.001121904 21 8 0.000082560 0.001224443 -0.000331958 22 8 0.000664049 -0.000515835 -0.000588938 23 8 0.000188428 -0.002417124 0.000824839 ------------------------------------------------------------------- Cartesian Forces: Max 0.014814955 RMS 0.003058935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013709639 RMS 0.001344587 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 21 36 42 43 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 0 0 ITU= 0 0 0 Eigenvalues --- -0.08122 -0.00349 0.00393 0.00602 0.00805 Eigenvalues --- 0.01051 0.01153 0.01462 0.01794 0.02012 Eigenvalues --- 0.02557 0.02711 0.02900 0.03004 0.03305 Eigenvalues --- 0.03474 0.03556 0.03682 0.03780 0.03854 Eigenvalues --- 0.04103 0.04210 0.04394 0.04602 0.06052 Eigenvalues --- 0.06495 0.06604 0.06855 0.07403 0.08342 Eigenvalues --- 0.09020 0.09618 0.10076 0.10486 0.11869 Eigenvalues --- 0.13478 0.13678 0.15395 0.16345 0.22778 Eigenvalues --- 0.27583 0.30124 0.31425 0.33257 0.33974 Eigenvalues --- 0.35486 0.37391 0.39161 0.39750 0.39905 Eigenvalues --- 0.40144 0.40354 0.40592 0.40742 0.40970 Eigenvalues --- 0.43379 0.44862 0.46466 0.48938 0.52700 Eigenvalues --- 0.67756 0.96247 0.97139 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 -0.58804 -0.54974 0.14996 0.14698 -0.12650 D4 D73 D82 D30 D29 1 -0.12489 -0.12142 0.12053 0.11511 0.11242 RFO step: Lambda0=5.478548996D-07 Lambda=-3.64109883D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07650003 RMS(Int)= 0.00326407 Iteration 2 RMS(Cart)= 0.00380995 RMS(Int)= 0.00069142 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00069134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66754 -0.01371 0.00000 -0.06942 -0.06911 2.59843 R2 2.63765 0.00014 0.00000 0.00723 0.00809 2.64574 R3 2.07683 -0.00040 0.00000 0.00151 0.00151 2.07835 R4 2.81952 -0.00080 0.00000 -0.00749 -0.00798 2.81154 R5 2.08303 -0.00050 0.00000 0.00159 0.00159 2.08462 R6 4.03809 0.00017 0.00000 0.04807 0.04801 4.08610 R7 2.63503 -0.00084 0.00000 -0.01053 -0.01002 2.62501 R8 2.81023 -0.00016 0.00000 0.00412 0.00424 2.81446 R9 2.08197 0.00006 0.00000 -0.00023 -0.00023 2.08174 R10 4.15449 -0.00044 0.00000 -0.03292 -0.03311 4.12139 R11 2.07860 -0.00017 0.00000 -0.00151 -0.00151 2.07709 R12 2.12396 -0.00030 0.00000 -0.00050 -0.00050 2.12346 R13 2.12865 -0.00004 0.00000 -0.00048 -0.00048 2.12818 R14 2.87273 0.00004 0.00000 0.00886 0.00838 2.88111 R15 2.12510 0.00001 0.00000 -0.00105 -0.00105 2.12405 R16 2.12777 0.00020 0.00000 0.00185 0.00185 2.12962 R17 2.06409 0.00046 0.00000 -0.00097 -0.00097 2.06312 R18 2.65548 0.00377 0.00000 0.02038 0.01971 2.67518 R19 2.80511 0.00149 0.00000 0.01238 0.01229 2.81739 R20 2.06587 0.00009 0.00000 -0.00174 -0.00174 2.06413 R21 2.81561 0.00099 0.00000 -0.00148 -0.00158 2.81403 R22 2.66983 -0.00053 0.00000 -0.01339 -0.01313 2.65670 R23 2.30832 -0.00243 0.00000 -0.00389 -0.00389 2.30443 R24 2.66096 0.00074 0.00000 -0.00219 -0.00193 2.65903 R25 2.30569 0.00086 0.00000 0.00029 0.00029 2.30598 A1 2.05382 0.00190 0.00000 0.01399 0.01274 2.06656 A2 2.11028 -0.00155 0.00000 -0.00536 -0.00485 2.10543 A3 2.10428 -0.00028 0.00000 -0.00634 -0.00574 2.09854 A4 2.06993 0.00024 0.00000 0.02807 0.02674 2.09667 A5 2.11717 -0.00049 0.00000 -0.02179 -0.02144 2.09573 A6 1.58506 0.00102 0.00000 0.00265 0.00322 1.58828 A7 2.01528 0.00002 0.00000 0.00402 0.00474 2.02002 A8 1.79926 0.00039 0.00000 -0.03862 -0.03874 1.76052 A9 1.70927 -0.00089 0.00000 0.00965 0.00961 1.71889 A10 2.10051 -0.00101 0.00000 -0.00822 -0.00943 2.09108 A11 2.09561 0.00115 0.00000 0.00797 0.00850 2.10411 A12 1.63575 -0.00095 0.00000 0.00364 0.00373 1.63948 A13 2.02833 -0.00029 0.00000 -0.00057 0.00010 2.02844 A14 1.68332 0.00199 0.00000 0.01580 0.01580 1.69912 A15 1.71516 -0.00062 0.00000 -0.01742 -0.01739 1.69778 A16 2.07019 -0.00040 0.00000 -0.00625 -0.00726 2.06294 A17 2.10012 0.00002 0.00000 -0.00408 -0.00366 2.09647 A18 2.10230 0.00037 0.00000 0.00949 0.01003 2.11233 A19 1.92233 0.00002 0.00000 -0.00101 0.00025 1.92258 A20 1.86230 -0.00069 0.00000 0.01134 0.01260 1.87490 A21 1.98370 0.00133 0.00000 0.01450 0.01014 1.99384 A22 1.86604 0.00009 0.00000 -0.01794 -0.01858 1.84746 A23 1.92250 -0.00057 0.00000 -0.01220 -0.01055 1.91195 A24 1.90226 -0.00025 0.00000 0.00413 0.00477 1.90703 A25 1.98437 -0.00242 0.00000 -0.01471 -0.01828 1.96610 A26 1.91540 0.00111 0.00000 0.01182 0.01318 1.92858 A27 1.88907 0.00032 0.00000 -0.01843 -0.01758 1.87149 A28 1.92294 0.00068 0.00000 0.00836 0.00970 1.93264 A29 1.89968 0.00093 0.00000 0.00733 0.00775 1.90743 A30 1.84691 -0.00051 0.00000 0.00660 0.00607 1.85298 A31 1.51180 0.00087 0.00000 -0.00911 -0.00875 1.50305 A32 1.85536 -0.00041 0.00000 0.02991 0.02938 1.88473 A33 1.81550 -0.00001 0.00000 -0.00260 -0.00197 1.81353 A34 2.20621 -0.00013 0.00000 -0.00573 -0.00534 2.20088 A35 2.09131 0.00074 0.00000 0.00956 0.00952 2.10083 A36 1.87201 -0.00081 0.00000 -0.01213 -0.01274 1.85927 A37 1.89380 -0.00115 0.00000 -0.04561 -0.04630 1.84750 A38 1.60645 -0.00035 0.00000 0.03835 0.03801 1.64446 A39 1.67215 0.00199 0.00000 0.03192 0.03238 1.70453 A40 2.19540 -0.00009 0.00000 -0.01516 -0.01431 2.18109 A41 1.86742 -0.00044 0.00000 -0.00123 -0.00147 1.86595 A42 2.10267 0.00042 0.00000 0.00412 0.00323 2.10590 A43 1.90047 0.00049 0.00000 0.00858 0.00807 1.90855 A44 2.35549 0.00054 0.00000 -0.00196 -0.00173 2.35376 A45 2.02722 -0.00102 0.00000 -0.00662 -0.00639 2.02083 A46 1.90106 0.00014 0.00000 0.00461 0.00403 1.90509 A47 2.34986 0.00038 0.00000 0.00548 0.00570 2.35556 A48 2.03224 -0.00052 0.00000 -0.00999 -0.00978 2.02246 A49 1.88367 0.00062 0.00000 0.00028 0.00003 1.88370 D1 -0.61935 -0.00030 0.00000 0.03146 0.03164 -0.58771 D2 2.96231 0.00029 0.00000 0.00356 0.00349 2.96580 D3 1.22044 0.00077 0.00000 -0.00684 -0.00709 1.21334 D4 2.70525 -0.00072 0.00000 0.01809 0.01849 2.72374 D5 0.00373 -0.00013 0.00000 -0.00981 -0.00966 -0.00593 D6 -1.73815 0.00035 0.00000 -0.02021 -0.02024 -1.75839 D7 0.00356 -0.00001 0.00000 0.02901 0.02946 0.03303 D8 -2.98305 0.00004 0.00000 0.03435 0.03481 -2.94824 D9 2.96281 0.00027 0.00000 0.04243 0.04265 3.00545 D10 -0.02380 0.00032 0.00000 0.04777 0.04799 0.02419 D11 2.80776 0.00071 0.00000 -0.13867 -0.13967 2.66808 D12 -1.45612 0.00044 0.00000 -0.15412 -0.15457 -1.61069 D13 0.64104 0.00046 0.00000 -0.13253 -0.13345 0.50759 D14 -0.74880 0.00002 0.00000 -0.11924 -0.11951 -0.86831 D15 1.27051 -0.00024 0.00000 -0.13469 -0.13441 1.13611 D16 -2.91552 -0.00023 0.00000 -0.11310 -0.11329 -3.02880 D17 1.09302 -0.00080 0.00000 -0.12804 -0.12816 0.96486 D18 3.11233 -0.00107 0.00000 -0.14349 -0.14305 2.96928 D19 -1.07370 -0.00105 0.00000 -0.12190 -0.12193 -1.19564 D20 -1.16845 0.00076 0.00000 -0.03935 -0.03940 -1.20784 D21 1.08261 0.00013 0.00000 -0.05286 -0.05302 1.02959 D22 -3.09027 0.00072 0.00000 -0.04006 -0.03882 -3.12909 D23 0.91996 0.00135 0.00000 -0.01524 -0.01649 0.90347 D24 -3.11218 0.00073 0.00000 -0.02876 -0.03011 3.14090 D25 -1.00186 0.00131 0.00000 -0.01596 -0.01591 -1.01777 D26 2.98929 0.00117 0.00000 -0.01869 -0.01921 2.97007 D27 -1.04285 0.00055 0.00000 -0.03221 -0.03284 -1.07568 D28 1.06747 0.00113 0.00000 -0.01940 -0.01864 1.04883 D29 0.57219 0.00073 0.00000 0.01023 0.01038 0.58257 D30 -2.72459 0.00065 0.00000 0.00364 0.00372 -2.72087 D31 -2.94439 0.00022 0.00000 0.00760 0.00786 -2.93653 D32 0.04202 0.00014 0.00000 0.00101 0.00119 0.04321 D33 -1.16790 -0.00086 0.00000 -0.00910 -0.00869 -1.17659 D34 1.81851 -0.00094 0.00000 -0.01569 -0.01536 1.80315 D35 -0.50126 0.00011 0.00000 -0.10836 -0.10786 -0.60913 D36 -2.66371 0.00012 0.00000 -0.11773 -0.11728 -2.78098 D37 1.61168 -0.00005 0.00000 -0.12170 -0.12165 1.49003 D38 3.00143 0.00030 0.00000 -0.10769 -0.10730 2.89413 D39 0.83899 0.00031 0.00000 -0.11705 -0.11672 0.72227 D40 -1.16881 0.00014 0.00000 -0.12103 -0.12109 -1.28990 D41 1.21188 0.00001 0.00000 -0.09612 -0.09591 1.11596 D42 -0.95057 0.00001 0.00000 -0.10548 -0.10533 -1.05590 D43 -2.95836 -0.00015 0.00000 -0.10946 -0.10970 -3.06806 D44 -1.30796 -0.00061 0.00000 -0.04875 -0.04929 -1.35724 D45 0.90907 -0.00053 0.00000 -0.05333 -0.05341 0.85566 D46 2.88228 -0.00160 0.00000 -0.05611 -0.05679 2.82549 D47 2.86117 0.00029 0.00000 -0.04329 -0.04273 2.81844 D48 -1.20498 0.00037 0.00000 -0.04787 -0.04686 -1.25185 D49 0.76823 -0.00070 0.00000 -0.05066 -0.05024 0.71799 D50 0.80600 0.00027 0.00000 -0.04268 -0.04266 0.76334 D51 3.02303 0.00034 0.00000 -0.04726 -0.04679 2.97625 D52 -1.28694 -0.00072 0.00000 -0.05004 -0.05016 -1.33710 D53 -0.09009 0.00062 0.00000 0.16425 0.16387 0.07378 D54 2.06826 0.00084 0.00000 0.17545 0.17514 2.24341 D55 -2.19709 0.00114 0.00000 0.19220 0.19252 -2.00457 D56 -2.25672 0.00005 0.00000 0.16434 0.16430 -2.09242 D57 -0.09837 0.00026 0.00000 0.17554 0.17557 0.07721 D58 1.91947 0.00056 0.00000 0.19229 0.19295 2.11242 D59 1.98433 0.00042 0.00000 0.19061 0.18989 2.17422 D60 -2.14051 0.00064 0.00000 0.20181 0.20117 -1.93934 D61 -0.12267 0.00094 0.00000 0.21856 0.21855 0.09587 D62 0.14845 -0.00191 0.00000 0.04907 0.04877 0.19722 D63 -1.71409 -0.00041 0.00000 0.04454 0.04424 -1.66985 D64 1.93479 -0.00030 0.00000 0.06680 0.06655 2.00134 D65 1.85908 -0.00116 0.00000 0.05840 0.05817 1.91725 D66 -0.00347 0.00035 0.00000 0.05387 0.05364 0.05018 D67 -2.63777 0.00045 0.00000 0.07613 0.07596 -2.56182 D68 -1.78546 -0.00137 0.00000 0.04398 0.04367 -1.74179 D69 2.63518 0.00014 0.00000 0.03945 0.03915 2.67432 D70 0.00087 0.00024 0.00000 0.06171 0.06146 0.06233 D71 -1.95213 0.00055 0.00000 -0.08509 -0.08461 -2.03675 D72 1.18896 0.00087 0.00000 -0.07339 -0.07282 1.11614 D73 2.68709 -0.00069 0.00000 -0.07550 -0.07576 2.61133 D74 -0.45500 -0.00037 0.00000 -0.06380 -0.06397 -0.51897 D75 0.00908 -0.00023 0.00000 -0.05755 -0.05769 -0.04862 D76 -3.13301 0.00009 0.00000 -0.04585 -0.04590 3.10427 D77 1.93353 -0.00077 0.00000 -0.08384 -0.08468 1.84885 D78 -1.21459 -0.00034 0.00000 -0.06407 -0.06451 -1.27910 D79 -0.01058 -0.00017 0.00000 -0.04649 -0.04662 -0.05720 D80 3.12449 0.00026 0.00000 -0.02671 -0.02645 3.09804 D81 -2.67727 0.00009 0.00000 -0.01903 -0.01942 -2.69670 D82 0.45780 0.00051 0.00000 0.00074 0.00075 0.45854 D83 -0.01570 0.00012 0.00000 0.02803 0.02851 0.01281 D84 3.12628 -0.00013 0.00000 0.01881 0.01923 -3.13767 D85 0.01624 0.00003 0.00000 0.01036 0.01028 0.02653 D86 -3.12017 -0.00031 0.00000 -0.00541 -0.00563 -3.12580 Item Value Threshold Converged? Maximum Force 0.013710 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.348269 0.001800 NO RMS Displacement 0.076743 0.001200 NO Predicted change in Energy=-2.650874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423545 1.365667 0.717526 2 6 0 -0.178895 1.081169 0.207026 3 6 0 -1.042243 3.649084 0.110640 4 6 0 -1.867277 2.693265 0.689710 5 1 0 -1.986546 0.605155 1.278096 6 1 0 -2.768346 2.985431 1.247241 7 6 0 0.346617 1.851216 -0.952464 8 1 0 1.470028 1.864432 -0.931356 9 1 0 0.063082 1.289701 -1.886593 10 6 0 -0.178665 3.279487 -1.045125 11 1 0 0.669526 4.009237 -1.151960 12 1 0 -0.803879 3.386472 -1.976610 13 1 0 -1.255705 4.722632 0.235049 14 1 0 0.267675 0.084470 0.362186 15 6 0 0.483156 3.489294 1.661169 16 1 0 -0.184249 4.095991 2.276325 17 6 0 0.773122 2.116500 1.849330 18 1 0 0.324030 1.481189 2.616006 19 6 0 1.693324 4.096775 1.037272 20 6 0 2.184787 1.909541 1.422888 21 8 0 2.697295 3.119659 0.920026 22 8 0 2.949941 0.959116 1.405885 23 8 0 1.987093 5.210042 0.635527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375028 0.000000 3 C 2.393259 2.710876 0.000000 4 C 1.400067 2.383794 1.389097 0.000000 5 H 1.099814 2.154387 3.394137 2.172701 0.000000 6 H 2.170881 3.378390 2.170652 1.099149 2.505569 7 C 2.481550 1.487801 2.508276 2.882205 3.460016 8 H 3.367542 2.151362 3.253036 3.801634 4.291312 9 H 2.999544 2.117848 3.282891 3.511924 3.832080 10 C 2.884331 2.529918 1.489349 2.490927 3.977165 11 H 3.855435 3.337700 2.157319 3.399838 4.954560 12 H 3.424325 3.236247 2.117166 2.953068 4.441569 13 H 3.395609 3.797441 1.101612 2.167732 4.309953 14 H 2.151269 1.103135 3.805999 3.386902 2.488276 15 C 3.005954 2.889967 2.180944 2.664945 3.816338 16 H 3.379405 3.656663 2.371934 2.705101 4.053477 17 C 2.582649 2.162269 2.944046 2.940933 3.197850 18 H 2.582942 2.493217 3.583759 3.159362 2.810017 19 C 4.156447 3.645325 2.922739 3.842983 5.078470 20 C 3.716637 2.784153 3.893806 4.191777 4.372917 21 O 4.483170 3.596704 3.862583 4.590226 5.328163 22 O 4.445953 3.352875 4.985090 5.169697 4.950811 23 O 5.139882 4.682169 3.448040 4.603615 6.116183 6 7 8 9 10 6 H 0.000000 7 C 3.978459 0.000000 8 H 4.895584 1.123687 0.000000 9 H 4.551198 1.126183 1.795074 0.000000 10 C 3.471003 1.524620 2.175664 2.173881 0.000000 11 H 4.315473 2.191147 2.299926 2.881551 1.124000 12 H 3.796469 2.174747 2.929132 2.270721 1.126944 13 H 2.516045 3.496091 4.118183 4.245654 2.209418 14 H 4.291424 2.203617 2.507423 2.559580 3.519642 15 C 3.316245 3.087559 3.214853 4.195389 2.793931 16 H 2.994982 3.968112 4.243314 5.026562 3.420342 17 C 3.695883 2.846459 2.877747 3.891641 3.261335 18 H 3.701223 3.587674 3.747527 4.514217 4.109800 19 C 4.602790 3.288648 2.984747 4.368792 2.916964 20 C 5.071678 3.004092 2.460768 3.979761 3.681541 21 O 5.477073 3.262033 2.551352 4.262035 3.486906 22 O 6.068767 3.624217 2.910745 4.391316 4.602146 23 O 5.285574 4.061353 3.730360 5.043013 3.352930 11 12 13 14 15 11 H 0.000000 12 H 1.799668 0.000000 13 H 2.477749 2.623148 0.000000 14 H 4.225863 4.185858 4.883584 0.000000 15 C 2.866840 3.860112 2.564874 3.650564 0.000000 16 H 3.534063 4.356009 2.389039 4.467714 1.091755 17 C 3.549779 4.328692 3.676135 2.568310 1.415644 18 H 4.550600 5.098470 4.321050 2.652112 2.229243 19 C 2.418381 3.977944 3.119620 4.311242 1.490901 20 C 3.651655 4.761306 4.600155 2.851541 2.334083 21 O 3.032545 4.551913 4.320293 3.927673 2.363966 22 O 4.587603 5.605755 5.763885 3.008133 3.542880 23 O 2.524486 4.235350 3.303588 5.413188 2.504943 16 17 18 19 20 16 H 0.000000 17 C 2.239927 0.000000 18 H 2.685316 1.092290 0.000000 19 C 2.249563 2.329742 3.347933 0.000000 20 C 3.334854 1.489121 2.251540 2.274693 0.000000 21 O 3.331077 2.360588 3.345642 1.405867 1.407097 22 O 4.518938 2.504939 2.938088 3.399981 1.220270 23 O 2.940758 3.537943 4.537887 1.219452 3.398871 21 22 23 21 O 0.000000 22 O 2.228864 0.000000 23 O 2.225988 4.426160 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 2.164750 -1.062619 -0.493725 2 6 0 1.159952 -1.396001 0.383736 3 6 0 1.601904 1.232112 -0.112797 4 6 0 2.384940 0.292024 -0.770581 5 1 0 2.672520 -1.838457 -1.085194 6 1 0 3.049176 0.585465 -1.595693 7 6 0 0.844391 -0.503747 1.531715 8 1 0 -0.232272 -0.623170 1.830389 9 1 0 1.449252 -0.860362 2.412203 10 6 0 1.143414 0.969876 1.279748 11 1 0 0.249390 1.605060 1.525995 12 1 0 1.967272 1.306070 1.971293 13 1 0 1.602877 2.285660 -0.434642 14 1 0 0.851268 -2.449048 0.496494 15 6 0 -0.233567 0.634852 -1.128100 16 1 0 0.143506 1.199389 -1.983111 17 6 0 -0.342619 -0.773913 -1.041288 18 1 0 -0.017375 -1.475671 -1.812552 19 6 0 -1.316317 1.197662 -0.271547 20 6 0 -1.540754 -1.064991 -0.206287 21 8 0 -2.086618 0.146657 0.256169 22 8 0 -2.114465 -2.079718 0.154605 23 8 0 -1.665440 2.322253 0.045423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291051 0.8778545 0.6728280 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.6837046712 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=899243. SCF Done: E(RAM1) = -0.486021379535E-01 A.U. after 16 cycles Convg = 0.4157D-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 -0.019405118 0.004038019 0.007606862 2 6 0.014920979 -0.007242390 -0.007330865 3 6 0.002367680 0.002147847 -0.001908545 4 6 -0.002674099 -0.000735354 0.000649537 5 1 -0.000890894 0.000164104 0.000820824 6 1 -0.000150339 0.000229801 0.000067434 7 6 0.003668228 0.002458937 -0.003998140 8 1 0.000803600 -0.000040737 0.000572477 9 1 -0.000756549 0.000284228 0.000112317 10 6 -0.002191138 -0.002626192 0.000252656 11 1 -0.000056377 -0.001056393 0.000038105 12 1 0.000449326 -0.000316382 0.000145512 13 1 -0.000525460 0.000259799 -0.000842289 14 1 0.001607550 0.000025672 0.000144546 15 6 0.003648962 -0.006450677 0.002488895 16 1 0.000014481 0.000164557 0.000507539 17 6 0.003220112 0.010488316 0.002389673 18 1 -0.000441851 -0.001746037 -0.001717524 19 6 -0.003749917 0.000838074 0.002856487 20 6 -0.001762415 -0.002893140 -0.002538240 21 8 0.001746796 -0.000760381 -0.000358767 22 8 -0.000143965 -0.000947032 0.000819131 23 8 0.000300407 0.003715360 -0.000777625 ------------------------------------------------------------------- Cartesian Forces: Max 0.019405118 RMS 0.004013514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019939500 RMS 0.001931514 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 35 43 44 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 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08102 0.00069 0.00349 0.00648 0.00830 Eigenvalues --- 0.01041 0.01143 0.01463 0.01790 0.02013 Eigenvalues --- 0.02584 0.02716 0.02904 0.03013 0.03294 Eigenvalues --- 0.03490 0.03573 0.03688 0.03822 0.03863 Eigenvalues --- 0.04110 0.04206 0.04393 0.04621 0.06101 Eigenvalues --- 0.06503 0.06606 0.06862 0.07407 0.08347 Eigenvalues --- 0.09041 0.09646 0.10073 0.10509 0.11906 Eigenvalues --- 0.13619 0.13788 0.15436 0.16548 0.22857 Eigenvalues --- 0.27707 0.30171 0.31574 0.33363 0.34151 Eigenvalues --- 0.35575 0.38209 0.39295 0.39770 0.39907 Eigenvalues --- 0.40151 0.40383 0.40600 0.40746 0.41007 Eigenvalues --- 0.43965 0.44947 0.46737 0.49165 0.52903 Eigenvalues --- 0.67929 0.96266 0.97168 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 0.59346 0.54395 -0.14789 -0.14053 0.12674 D4 D82 D73 D30 R1 1 0.12505 -0.11875 0.11802 -0.11651 -0.11620 RFO step: Lambda0=3.500594533D-05 Lambda=-2.73264687D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05924392 RMS(Int)= 0.00121643 Iteration 2 RMS(Cart)= 0.00164355 RMS(Int)= 0.00043487 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00043487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59843 0.01994 0.00000 0.03723 0.03741 2.63583 R2 2.64574 -0.00178 0.00000 -0.00694 -0.00654 2.63921 R3 2.07835 0.00076 0.00000 -0.00051 -0.00051 2.07784 R4 2.81154 0.00260 0.00000 0.00809 0.00792 2.81946 R5 2.08462 0.00065 0.00000 -0.00129 -0.00129 2.08333 R6 4.08610 0.00205 0.00000 0.01320 0.01326 4.09936 R7 2.62501 0.00306 0.00000 0.01179 0.01199 2.63700 R8 2.81446 0.00164 0.00000 0.00102 0.00099 2.81545 R9 2.08174 0.00026 0.00000 0.00128 0.00128 2.08303 R10 4.12139 0.00404 0.00000 -0.01346 -0.01362 4.10777 R11 2.07709 0.00022 0.00000 0.00065 0.00065 2.07774 R12 2.12346 0.00081 0.00000 0.00117 0.00117 2.12464 R13 2.12818 -0.00004 0.00000 -0.00050 -0.00050 2.12768 R14 2.88111 -0.00076 0.00000 -0.00653 -0.00676 2.87435 R15 2.12405 -0.00073 0.00000 -0.00084 -0.00084 2.12321 R16 2.12962 -0.00040 0.00000 -0.00142 -0.00142 2.12819 R17 2.06312 0.00037 0.00000 0.00234 0.00234 2.06545 R18 2.67518 -0.00334 0.00000 -0.00934 -0.00982 2.66536 R19 2.81739 -0.00125 0.00000 -0.00348 -0.00362 2.81378 R20 2.06413 -0.00001 0.00000 0.00032 0.00032 2.06445 R21 2.81403 -0.00081 0.00000 -0.00302 -0.00307 2.81096 R22 2.65670 0.00268 0.00000 0.00795 0.00819 2.66489 R23 2.30443 0.00372 0.00000 0.00227 0.00227 2.30670 R24 2.65903 0.00127 0.00000 0.00327 0.00355 2.66258 R25 2.30598 0.00064 0.00000 -0.00023 -0.00023 2.30574 A1 2.06656 -0.00312 0.00000 -0.00433 -0.00463 2.06193 A2 2.10543 0.00251 0.00000 0.00163 0.00179 2.10722 A3 2.09854 0.00053 0.00000 0.00249 0.00258 2.10112 A4 2.09667 -0.00019 0.00000 -0.00285 -0.00271 2.09397 A5 2.09573 0.00065 0.00000 0.00990 0.01013 2.10586 A6 1.58828 -0.00012 0.00000 0.01421 0.01362 1.60190 A7 2.02002 -0.00021 0.00000 -0.00176 -0.00216 2.01786 A8 1.76052 -0.00079 0.00000 -0.01285 -0.01308 1.74744 A9 1.71889 0.00032 0.00000 -0.01466 -0.01407 1.70482 A10 2.09108 0.00109 0.00000 -0.00964 -0.00953 2.08155 A11 2.10411 -0.00185 0.00000 0.00130 0.00130 2.10541 A12 1.63948 0.00154 0.00000 -0.00443 -0.00493 1.63455 A13 2.02844 0.00050 0.00000 -0.00327 -0.00388 2.02455 A14 1.69912 -0.00140 0.00000 0.03182 0.03149 1.73061 A15 1.69778 0.00050 0.00000 0.00493 0.00571 1.70348 A16 2.06294 0.00083 0.00000 -0.00004 -0.00031 2.06263 A17 2.09647 -0.00021 0.00000 0.00435 0.00443 2.10090 A18 2.11233 -0.00064 0.00000 -0.00471 -0.00457 2.10776 A19 1.92258 0.00018 0.00000 -0.00101 -0.00098 1.92160 A20 1.87490 0.00054 0.00000 0.00114 0.00114 1.87604 A21 1.99384 -0.00158 0.00000 -0.01085 -0.01092 1.98292 A22 1.84746 0.00011 0.00000 0.00685 0.00683 1.85429 A23 1.91195 0.00059 0.00000 0.00672 0.00643 1.91838 A24 1.90703 0.00029 0.00000 -0.00166 -0.00138 1.90566 A25 1.96610 0.00269 0.00000 0.01434 0.01431 1.98041 A26 1.92858 -0.00041 0.00000 -0.00342 -0.00333 1.92525 A27 1.87149 -0.00058 0.00000 0.00133 0.00130 1.87279 A28 1.93264 -0.00190 0.00000 -0.01298 -0.01332 1.91933 A29 1.90743 -0.00038 0.00000 -0.00278 -0.00247 1.90496 A30 1.85298 0.00050 0.00000 0.00336 0.00332 1.85630 A31 1.50305 0.00047 0.00000 0.04194 0.04272 1.54577 A32 1.88473 -0.00029 0.00000 -0.00443 -0.00631 1.87843 A33 1.81353 -0.00047 0.00000 -0.03242 -0.03160 1.78194 A34 2.20088 0.00045 0.00000 -0.00340 -0.00365 2.19723 A35 2.10083 -0.00128 0.00000 -0.00834 -0.00810 2.09273 A36 1.85927 0.00086 0.00000 0.00571 0.00576 1.86503 A37 1.84750 0.00161 0.00000 0.02268 0.02105 1.86855 A38 1.64446 -0.00095 0.00000 -0.06345 -0.06283 1.58163 A39 1.70453 -0.00209 0.00000 0.00637 0.00719 1.71172 A40 2.18109 0.00004 0.00000 0.01615 0.01611 2.19720 A41 1.86595 0.00131 0.00000 0.00338 0.00316 1.86911 A42 2.10590 -0.00066 0.00000 0.00221 0.00162 2.10752 A43 1.90855 -0.00059 0.00000 -0.00441 -0.00483 1.90371 A44 2.35376 -0.00058 0.00000 -0.00072 -0.00052 2.35324 A45 2.02083 0.00118 0.00000 0.00520 0.00540 2.02623 A46 1.90509 -0.00067 0.00000 -0.00174 -0.00207 1.90302 A47 2.35556 -0.00079 0.00000 -0.00115 -0.00102 2.35454 A48 2.02246 0.00146 0.00000 0.00303 0.00315 2.02562 A49 1.88370 -0.00086 0.00000 -0.00005 -0.00007 1.88362 D1 -0.58771 0.00010 0.00000 -0.00478 -0.00491 -0.59263 D2 2.96580 -0.00055 0.00000 -0.01907 -0.01936 2.94644 D3 1.21334 -0.00092 0.00000 -0.01168 -0.01243 1.20091 D4 2.72374 0.00055 0.00000 -0.00362 -0.00345 2.72029 D5 -0.00593 -0.00010 0.00000 -0.01791 -0.01790 -0.02383 D6 -1.75839 -0.00048 0.00000 -0.01051 -0.01097 -1.76936 D7 0.03303 -0.00025 0.00000 -0.01680 -0.01682 0.01621 D8 -2.94824 -0.00005 0.00000 -0.01361 -0.01331 -2.96155 D9 3.00545 -0.00050 0.00000 -0.01804 -0.01835 2.98711 D10 0.02419 -0.00029 0.00000 -0.01485 -0.01484 0.00935 D11 2.66808 -0.00060 0.00000 0.01600 0.01579 2.68387 D12 -1.61069 -0.00008 0.00000 0.02422 0.02400 -1.58668 D13 0.50759 -0.00034 0.00000 0.01596 0.01613 0.52371 D14 -0.86831 0.00022 0.00000 0.03237 0.03235 -0.83596 D15 1.13611 0.00073 0.00000 0.04059 0.04056 1.17667 D16 -3.02880 0.00048 0.00000 0.03233 0.03269 -2.99612 D17 0.96486 0.00008 0.00000 0.00775 0.00834 0.97320 D18 2.96928 0.00059 0.00000 0.01597 0.01655 2.98583 D19 -1.19564 0.00034 0.00000 0.00771 0.00867 -1.18696 D20 -1.20784 0.00059 0.00000 0.08226 0.08268 -1.12517 D21 1.02959 0.00075 0.00000 0.08040 0.08043 1.11002 D22 -3.12909 -0.00047 0.00000 0.07081 0.07123 -3.05786 D23 0.90347 0.00026 0.00000 0.08092 0.08121 0.98468 D24 3.14090 0.00042 0.00000 0.07906 0.07897 -3.06332 D25 -1.01777 -0.00080 0.00000 0.06947 0.06977 -0.94800 D26 2.97007 -0.00008 0.00000 0.07117 0.07152 3.04159 D27 -1.07568 0.00008 0.00000 0.06931 0.06927 -1.00641 D28 1.04883 -0.00114 0.00000 0.05972 0.06008 1.10890 D29 0.58257 0.00012 0.00000 0.02012 0.02022 0.60279 D30 -2.72087 -0.00005 0.00000 0.01778 0.01756 -2.70331 D31 -2.93653 -0.00054 0.00000 -0.01594 -0.01568 -2.95221 D32 0.04321 -0.00071 0.00000 -0.01828 -0.01833 0.02488 D33 -1.17659 0.00065 0.00000 -0.01263 -0.01176 -1.18834 D34 1.80315 0.00048 0.00000 -0.01497 -0.01441 1.78874 D35 -0.60913 -0.00170 0.00000 -0.01109 -0.01121 -0.62034 D36 -2.78098 -0.00089 0.00000 -0.00206 -0.00173 -2.78272 D37 1.49003 -0.00094 0.00000 -0.00502 -0.00468 1.48536 D38 2.89413 -0.00056 0.00000 0.02241 0.02189 2.91602 D39 0.72227 0.00025 0.00000 0.03144 0.03137 0.75364 D40 -1.28990 0.00020 0.00000 0.02848 0.02843 -1.26147 D41 1.11596 -0.00050 0.00000 0.00068 -0.00046 1.11550 D42 -1.05590 0.00031 0.00000 0.00971 0.00902 -1.04688 D43 -3.06806 0.00026 0.00000 0.00676 0.00608 -3.06199 D44 -1.35724 0.00176 0.00000 0.07832 0.07796 -1.27928 D45 0.85566 0.00235 0.00000 0.08889 0.08861 0.94427 D46 2.82549 0.00299 0.00000 0.07872 0.07861 2.90410 D47 2.81844 0.00057 0.00000 0.08401 0.08361 2.90205 D48 -1.25185 0.00116 0.00000 0.09458 0.09426 -1.15759 D49 0.71799 0.00180 0.00000 0.08441 0.08426 0.80225 D50 0.76334 0.00025 0.00000 0.07959 0.07924 0.84258 D51 2.97625 0.00084 0.00000 0.09015 0.08988 3.06613 D52 -1.33710 0.00148 0.00000 0.07998 0.07988 -1.25722 D53 0.07378 0.00010 0.00000 -0.00796 -0.00797 0.06581 D54 2.24341 0.00011 0.00000 -0.01171 -0.01199 2.23141 D55 -2.00457 -0.00062 0.00000 -0.01683 -0.01706 -2.02163 D56 -2.09242 0.00056 0.00000 -0.00393 -0.00368 -2.09610 D57 0.07721 0.00057 0.00000 -0.00768 -0.00771 0.06950 D58 2.11242 -0.00015 0.00000 -0.01280 -0.01278 2.09964 D59 2.17422 -0.00006 0.00000 -0.01495 -0.01472 2.15950 D60 -1.93934 -0.00004 0.00000 -0.01870 -0.01874 -1.95809 D61 0.09587 -0.00077 0.00000 -0.02382 -0.02381 0.07206 D62 0.19722 0.00027 0.00000 -0.09374 -0.09407 0.10316 D63 -1.66985 0.00019 0.00000 -0.03661 -0.03608 -1.70593 D64 2.00134 -0.00096 0.00000 -0.07685 -0.07670 1.92464 D65 1.91725 0.00086 0.00000 -0.04365 -0.04448 1.87278 D66 0.05018 0.00078 0.00000 0.01348 0.01351 0.06368 D67 -2.56182 -0.00037 0.00000 -0.02675 -0.02711 -2.58893 D68 -1.74179 0.00053 0.00000 -0.05743 -0.05797 -1.79976 D69 2.67432 0.00046 0.00000 -0.00030 0.00001 2.67433 D70 0.06233 -0.00069 0.00000 -0.04053 -0.04061 0.02172 D71 -2.03675 0.00075 0.00000 0.05101 0.05230 -1.98444 D72 1.11614 0.00025 0.00000 0.04344 0.04459 1.16073 D73 2.61133 0.00084 0.00000 0.02289 0.02272 2.63406 D74 -0.51897 0.00033 0.00000 0.01531 0.01501 -0.50396 D75 -0.04862 0.00057 0.00000 0.03428 0.03401 -0.01461 D76 3.10427 0.00007 0.00000 0.02671 0.02630 3.13056 D77 1.84885 0.00198 0.00000 0.06250 0.06127 1.91012 D78 -1.27910 0.00111 0.00000 0.04906 0.04809 -1.23101 D79 -0.05720 0.00070 0.00000 0.03495 0.03509 -0.02212 D80 3.09804 -0.00017 0.00000 0.02151 0.02190 3.11994 D81 -2.69670 -0.00061 0.00000 -0.00827 -0.00829 -2.70499 D82 0.45854 -0.00148 0.00000 -0.02171 -0.02147 0.43707 D83 0.01281 -0.00015 0.00000 -0.01251 -0.01208 0.00073 D84 -3.13767 0.00024 0.00000 -0.00657 -0.00602 3.13949 D85 0.02653 -0.00038 0.00000 -0.01338 -0.01366 0.01287 D86 -3.12580 0.00029 0.00000 -0.00284 -0.00329 -3.12909 Item Value Threshold Converged? Maximum Force 0.019939 0.000450 NO RMS Force 0.001932 0.000300 NO Maximum Displacement 0.275360 0.001800 NO RMS Displacement 0.059261 0.001200 NO Predicted change in Energy=-1.591553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459207 1.385542 0.730869 2 6 0 -0.202034 1.059075 0.222475 3 6 0 -0.997700 3.650497 0.102016 4 6 0 -1.864543 2.720993 0.678091 5 1 0 -2.042809 0.649350 1.302207 6 1 0 -2.766090 3.049949 1.214637 7 6 0 0.341229 1.798414 -0.954082 8 1 0 1.465197 1.774596 -0.940033 9 1 0 0.025934 1.240094 -1.879589 10 6 0 -0.145388 3.236469 -1.047709 11 1 0 0.730691 3.931856 -1.154010 12 1 0 -0.761814 3.357706 -1.982388 13 1 0 -1.190680 4.731710 0.195734 14 1 0 0.236883 0.064259 0.404395 15 6 0 0.468154 3.480590 1.698118 16 1 0 -0.211305 4.041827 2.344631 17 6 0 0.797940 2.115750 1.831601 18 1 0 0.376197 1.423648 2.564127 19 6 0 1.655277 4.155642 1.104718 20 6 0 2.196114 1.954711 1.350125 21 8 0 2.677211 3.203643 0.909754 22 8 0 2.973712 1.018758 1.260171 23 8 0 1.917355 5.300442 0.771937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394822 0.000000 3 C 2.395509 2.713497 0.000000 4 C 1.396608 2.394472 1.395442 0.000000 5 H 1.099545 2.173051 3.396998 2.170946 0.000000 6 H 2.170766 3.394459 2.173888 1.099491 2.508721 7 C 2.500218 1.491993 2.517595 2.894922 3.477762 8 H 3.390488 2.154775 3.266609 3.821147 4.312763 9 H 3.006873 2.122123 3.283996 3.508374 3.840898 10 C 2.883642 2.521433 1.489873 2.489899 3.976871 11 H 3.851250 3.319271 2.155017 3.399709 4.949763 12 H 3.426010 3.233957 2.118043 2.949502 4.445751 13 H 3.399311 3.803470 1.102291 2.174797 4.314634 14 H 2.174649 1.102453 3.804831 3.398403 2.519007 15 C 3.006578 2.913831 2.173738 2.656863 3.804944 16 H 3.349230 3.660662 2.408502 2.693540 3.993740 17 C 2.615249 2.169285 2.927667 2.964072 3.240439 18 H 2.594416 2.439385 3.592832 3.203304 2.836119 19 C 4.184880 3.717080 2.880776 3.824835 5.099895 20 C 3.750840 2.797297 3.825430 4.186616 4.435621 21 O 4.521885 3.655349 3.789075 4.573200 5.381173 22 O 4.479448 3.341227 4.903008 5.161893 5.030280 23 O 5.170039 4.773146 3.415942 4.578769 6.131619 6 7 8 9 10 6 H 0.000000 7 C 3.990628 0.000000 8 H 4.916596 1.124308 0.000000 9 H 4.543700 1.125919 1.799982 0.000000 10 C 3.467143 1.521041 2.177763 2.169537 0.000000 11 H 4.314594 2.177895 2.288898 2.875540 1.123555 12 H 3.785869 2.169218 2.924435 2.261724 1.126190 13 H 2.519603 3.503291 4.133784 4.240106 2.207834 14 H 4.311460 2.205367 2.498299 2.577532 3.509653 15 C 3.298414 3.143245 3.296111 4.244451 2.824109 16 H 2.964395 4.027370 4.328974 5.074448 3.487251 17 C 3.735730 2.840655 2.871162 3.890462 3.230527 18 H 3.786812 3.538286 3.686221 4.461276 4.074768 19 C 4.558851 3.394393 3.144283 4.478981 2.953001 20 C 5.083441 2.962161 2.410706 3.956186 3.588195 21 O 5.453999 3.302328 2.633034 4.320328 3.435085 22 O 6.088771 3.527144 2.772689 4.312363 4.469154 23 O 5.214917 4.210406 3.945489 5.205237 3.438896 11 12 13 14 15 11 H 0.000000 12 H 1.800953 0.000000 13 H 2.480573 2.610753 0.000000 14 H 4.198902 4.188189 4.885343 0.000000 15 C 2.899517 3.882530 2.564017 3.660400 0.000000 16 H 3.624905 4.415221 2.460259 4.448195 1.092991 17 C 3.495230 4.303696 3.670683 2.561312 1.410448 18 H 4.499035 5.070152 4.359777 2.555737 2.233705 19 C 2.450876 4.001157 3.042627 4.386538 1.488986 20 C 3.511020 4.671550 4.529317 2.882152 2.331363 21 O 2.928883 4.496123 4.219644 4.008282 2.361811 22 O 4.398357 5.471656 5.679894 3.022193 3.539807 23 O 2.643951 4.305634 3.211752 5.511506 2.503968 16 17 18 19 20 16 H 0.000000 17 C 2.234177 0.000000 18 H 2.692248 1.092459 0.000000 19 C 2.243762 2.329065 3.351076 0.000000 20 C 3.337778 1.487495 2.251205 2.279655 0.000000 21 O 3.332409 2.359019 3.346640 1.410199 1.408976 22 O 4.523199 2.502780 2.934505 3.406240 1.220147 23 O 2.930643 3.538113 4.540556 1.220654 3.406747 21 22 23 21 O 0.000000 22 O 2.232583 0.000000 23 O 2.234489 4.437013 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 2.252651 -0.870698 -0.595587 2 6 0 1.271083 -1.382628 0.252929 3 6 0 1.477810 1.312441 0.014326 4 6 0 2.352391 0.516207 -0.726200 5 1 0 2.819078 -1.534492 -1.264568 6 1 0 2.991472 0.956731 -1.504913 7 6 0 0.896274 -0.641061 1.492139 8 1 0 -0.160054 -0.889341 1.786411 9 1 0 1.552533 -1.020077 2.324825 10 6 0 1.060256 0.866427 1.373164 11 1 0 0.108945 1.381077 1.677333 12 1 0 1.852064 1.210071 2.096527 13 1 0 1.396509 2.393390 -0.185633 14 1 0 1.031485 -2.458727 0.250587 15 6 0 -0.271492 0.679587 -1.110207 16 1 0 0.079131 1.290023 -1.946306 17 6 0 -0.314199 -0.729804 -1.076168 18 1 0 0.049013 -1.400614 -1.858189 19 6 0 -1.386881 1.166243 -0.252212 20 6 0 -1.471934 -1.111647 -0.223826 21 8 0 -2.088638 0.057415 0.264215 22 8 0 -1.974021 -2.167826 0.124243 23 8 0 -1.801831 2.265606 0.078265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215203 0.8775910 0.6731547 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.3386861520 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=899243. SCF Done: E(RAM1) = -0.501199073930E-01 A.U. after 16 cycles Convg = 0.4367D-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 0.000394651 0.000114931 -0.000626568 2 6 0.000143695 0.000826394 -0.000774622 3 6 0.000388271 -0.001261386 0.000098295 4 6 0.000519784 0.001286078 -0.000183525 5 1 0.000035010 -0.000031633 0.000011412 6 1 0.000062203 -0.000003829 -0.000008644 7 6 -0.000445208 -0.001281130 0.001167300 8 1 -0.000033931 -0.000201263 -0.000071130 9 1 -0.000174698 -0.000074302 0.000171370 10 6 0.000005708 0.000526121 0.000153166 11 1 0.000139662 0.000259595 0.000216620 12 1 -0.000048255 0.000148241 -0.000032142 13 1 -0.000053882 -0.000403325 0.000022557 14 1 -0.000284161 0.000010937 0.000168226 15 6 -0.000558140 0.000038554 0.000995435 16 1 -0.000511628 -0.000252355 -0.000347853 17 6 0.000291409 0.000392231 -0.000546240 18 1 0.000504434 -0.000059760 0.000144352 19 6 -0.000179473 0.000091491 -0.000329811 20 6 -0.000381012 0.000321370 -0.000138818 21 8 -0.000353160 0.000916887 -0.000387118 22 8 0.000446880 -0.000915220 0.000068525 23 8 0.000091841 -0.000448627 0.000229216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286078 RMS 0.000466761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001531687 RMS 0.000260049 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 19 28 29 30 31 35 37 38 39 40 42 44 45 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 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08097 0.00074 0.00371 0.00778 0.00905 Eigenvalues --- 0.01020 0.01127 0.01484 0.01798 0.02012 Eigenvalues --- 0.02569 0.02723 0.02924 0.02988 0.03299 Eigenvalues --- 0.03483 0.03586 0.03668 0.03802 0.03848 Eigenvalues --- 0.04040 0.04208 0.04336 0.04654 0.06088 Eigenvalues --- 0.06506 0.06610 0.06839 0.07419 0.08285 Eigenvalues --- 0.08965 0.09643 0.10071 0.10494 0.11909 Eigenvalues --- 0.12756 0.13780 0.15289 0.16535 0.22412 Eigenvalues --- 0.27715 0.30142 0.31534 0.33279 0.34251 Eigenvalues --- 0.35493 0.38252 0.39306 0.39772 0.39901 Eigenvalues --- 0.40151 0.40379 0.40601 0.40749 0.41006 Eigenvalues --- 0.44064 0.44972 0.46786 0.49085 0.52912 Eigenvalues --- 0.67853 0.96271 0.97175 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D4 1 0.59222 0.54378 -0.14846 -0.14100 0.12749 D69 D30 D73 R1 D82 1 0.12571 -0.11977 0.11912 -0.11895 -0.11686 RFO step: Lambda0=2.882593724D-07 Lambda=-8.47278346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08789461 RMS(Int)= 0.00262149 Iteration 2 RMS(Cart)= 0.00355250 RMS(Int)= 0.00075799 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00075799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63583 -0.00056 0.00000 -0.02067 -0.02048 2.61535 R2 2.63921 0.00006 0.00000 0.00529 0.00569 2.64490 R3 2.07784 0.00001 0.00000 0.00058 0.00058 2.07842 R4 2.81946 -0.00153 0.00000 -0.01074 -0.01066 2.80880 R5 2.08333 -0.00010 0.00000 -0.00036 -0.00036 2.08297 R6 4.09936 0.00001 0.00000 0.02288 0.02267 4.12202 R7 2.63700 -0.00127 0.00000 -0.00630 -0.00611 2.63090 R8 2.81545 -0.00049 0.00000 -0.00166 -0.00165 2.81380 R9 2.08303 -0.00038 0.00000 -0.00102 -0.00102 2.08201 R10 4.10777 -0.00075 0.00000 -0.02318 -0.02327 4.08450 R11 2.07774 -0.00006 0.00000 0.00058 0.00058 2.07831 R12 2.12464 -0.00003 0.00000 0.00134 0.00134 2.12598 R13 2.12768 -0.00006 0.00000 0.00105 0.00105 2.12872 R14 2.87435 0.00054 0.00000 0.00391 0.00402 2.87837 R15 2.12321 0.00025 0.00000 0.00185 0.00185 2.12506 R16 2.12819 0.00007 0.00000 -0.00015 -0.00015 2.12804 R17 2.06545 -0.00002 0.00000 -0.00106 -0.00106 2.06440 R18 2.66536 -0.00033 0.00000 -0.00502 -0.00581 2.65955 R19 2.81378 -0.00017 0.00000 -0.00121 -0.00128 2.81249 R20 2.06445 -0.00006 0.00000 -0.00027 -0.00027 2.06417 R21 2.81096 0.00003 0.00000 0.00114 0.00105 2.81201 R22 2.66489 -0.00034 0.00000 -0.00299 -0.00276 2.66213 R23 2.30670 -0.00046 0.00000 -0.00073 -0.00073 2.30597 R24 2.66258 0.00058 0.00000 0.00201 0.00223 2.66480 R25 2.30574 0.00098 0.00000 0.00034 0.00034 2.30609 A1 2.06193 0.00002 0.00000 0.00367 0.00320 2.06512 A2 2.10722 -0.00006 0.00000 -0.00021 0.00005 2.10727 A3 2.10112 0.00003 0.00000 -0.00408 -0.00395 2.09717 A4 2.09397 0.00001 0.00000 -0.00451 -0.00446 2.08951 A5 2.10586 0.00004 0.00000 0.00347 0.00357 2.10943 A6 1.60190 0.00005 0.00000 0.01617 0.01541 1.61731 A7 2.01786 -0.00006 0.00000 0.00254 0.00252 2.02038 A8 1.74744 -0.00008 0.00000 -0.01494 -0.01578 1.73166 A9 1.70482 0.00006 0.00000 -0.00573 -0.00454 1.70028 A10 2.08155 0.00019 0.00000 0.00553 0.00553 2.08708 A11 2.10541 -0.00025 0.00000 0.00165 0.00165 2.10706 A12 1.63455 0.00008 0.00000 -0.01845 -0.01897 1.61558 A13 2.02455 0.00006 0.00000 -0.00364 -0.00353 2.02102 A14 1.73061 0.00001 0.00000 0.01515 0.01416 1.74477 A15 1.70348 -0.00011 0.00000 -0.00480 -0.00363 1.69985 A16 2.06263 -0.00001 0.00000 0.00018 -0.00031 2.06232 A17 2.10090 0.00002 0.00000 -0.00506 -0.00489 2.09601 A18 2.10776 -0.00001 0.00000 0.00364 0.00387 2.11162 A19 1.92160 -0.00018 0.00000 0.00285 0.00319 1.92480 A20 1.87604 -0.00011 0.00000 -0.00654 -0.00622 1.86982 A21 1.98292 0.00016 0.00000 0.00089 -0.00021 1.98271 A22 1.85429 0.00003 0.00000 0.00357 0.00341 1.85770 A23 1.91838 0.00007 0.00000 0.00149 0.00140 1.91977 A24 1.90566 0.00001 0.00000 -0.00230 -0.00156 1.90410 A25 1.98041 -0.00035 0.00000 0.00262 0.00149 1.98190 A26 1.92525 0.00002 0.00000 -0.00556 -0.00516 1.92009 A27 1.87279 -0.00003 0.00000 0.00379 0.00408 1.87687 A28 1.91933 0.00028 0.00000 0.00140 0.00126 1.92059 A29 1.90496 0.00011 0.00000 -0.00019 0.00061 1.90557 A30 1.85630 -0.00003 0.00000 -0.00227 -0.00243 1.85387 A31 1.54577 0.00002 0.00000 0.02234 0.02404 1.56982 A32 1.87843 0.00013 0.00000 -0.00135 -0.00490 1.87353 A33 1.78194 -0.00041 0.00000 -0.06176 -0.06010 1.72184 A34 2.19723 0.00002 0.00000 -0.00786 -0.00785 2.18938 A35 2.09273 0.00012 0.00000 0.02107 0.02109 2.11382 A36 1.86503 -0.00001 0.00000 0.00577 0.00524 1.87027 A37 1.86855 -0.00016 0.00000 0.01340 0.01007 1.87862 A38 1.58163 0.00017 0.00000 -0.02942 -0.02813 1.55349 A39 1.71172 -0.00010 0.00000 0.00605 0.00768 1.71939 A40 2.19720 -0.00016 0.00000 0.01142 0.01183 2.20903 A41 1.86911 0.00022 0.00000 -0.00317 -0.00319 1.86591 A42 2.10752 -0.00004 0.00000 -0.00195 -0.00222 2.10529 A43 1.90371 0.00013 0.00000 -0.00253 -0.00301 1.90070 A44 2.35324 0.00010 0.00000 -0.00067 -0.00043 2.35281 A45 2.02623 -0.00024 0.00000 0.00320 0.00344 2.02967 A46 1.90302 -0.00035 0.00000 0.00058 0.00010 1.90313 A47 2.35454 -0.00014 0.00000 0.00324 0.00348 2.35802 A48 2.02562 0.00049 0.00000 -0.00382 -0.00360 2.02202 A49 1.88362 0.00000 0.00000 0.00053 0.00031 1.88394 D1 -0.59263 -0.00004 0.00000 -0.00067 -0.00074 -0.59336 D2 2.94644 0.00001 0.00000 -0.00556 -0.00605 2.94039 D3 1.20091 -0.00010 0.00000 -0.00915 -0.01067 1.19024 D4 2.72029 -0.00001 0.00000 0.00379 0.00423 2.72452 D5 -0.02383 0.00004 0.00000 -0.00110 -0.00108 -0.02491 D6 -1.76936 -0.00007 0.00000 -0.00469 -0.00570 -1.77507 D7 0.01621 0.00001 0.00000 -0.02431 -0.02434 -0.00813 D8 -2.96155 0.00000 0.00000 -0.01623 -0.01582 -2.97737 D9 2.98711 -0.00003 0.00000 -0.02836 -0.02887 2.95823 D10 0.00935 -0.00004 0.00000 -0.02028 -0.02036 -0.01101 D11 2.68387 0.00011 0.00000 0.06070 0.06019 2.74407 D12 -1.58668 0.00000 0.00000 0.06280 0.06244 -1.52424 D13 0.52371 0.00004 0.00000 0.05590 0.05604 0.57975 D14 -0.83596 0.00009 0.00000 0.06566 0.06558 -0.77037 D15 1.17667 -0.00002 0.00000 0.06776 0.06784 1.24451 D16 -2.99612 0.00002 0.00000 0.06086 0.06143 -2.93469 D17 0.97320 0.00010 0.00000 0.05183 0.05267 1.02587 D18 2.98583 -0.00002 0.00000 0.05392 0.05492 3.04075 D19 -1.18696 0.00003 0.00000 0.04702 0.04852 -1.13844 D20 -1.12517 0.00042 0.00000 0.11400 0.11410 -1.01107 D21 1.11002 0.00028 0.00000 0.11798 0.11814 1.22816 D22 -3.05786 0.00026 0.00000 0.11152 0.11180 -2.94606 D23 0.98468 0.00043 0.00000 0.11089 0.11063 1.09531 D24 -3.06332 0.00029 0.00000 0.11487 0.11467 -2.94865 D25 -0.94800 0.00027 0.00000 0.10842 0.10833 -0.83968 D26 3.04159 0.00036 0.00000 0.10830 0.10828 -3.13331 D27 -1.00641 0.00022 0.00000 0.11228 0.11233 -0.89408 D28 1.10890 0.00020 0.00000 0.10582 0.10598 1.21489 D29 0.60279 -0.00001 0.00000 -0.00658 -0.00665 0.59614 D30 -2.70331 0.00000 0.00000 -0.01554 -0.01610 -2.71941 D31 -2.95221 0.00002 0.00000 0.00233 0.00271 -2.94950 D32 0.02488 0.00002 0.00000 -0.00663 -0.00674 0.01814 D33 -1.18834 -0.00010 0.00000 -0.01438 -0.01292 -1.20127 D34 1.78874 -0.00010 0.00000 -0.02334 -0.02238 1.76637 D35 -0.62034 0.00009 0.00000 0.06288 0.06259 -0.55775 D36 -2.78272 -0.00005 0.00000 0.06340 0.06381 -2.71891 D37 1.48536 -0.00001 0.00000 0.06687 0.06712 1.55247 D38 2.91602 0.00014 0.00000 0.05327 0.05260 2.96862 D39 0.75364 0.00001 0.00000 0.05379 0.05382 0.80746 D40 -1.26147 0.00005 0.00000 0.05726 0.05713 -1.20434 D41 1.11550 0.00024 0.00000 0.05164 0.05017 1.16567 D42 -1.04688 0.00011 0.00000 0.05216 0.05138 -0.99549 D43 -3.06199 0.00015 0.00000 0.05563 0.05469 -3.00729 D44 -1.27928 0.00030 0.00000 0.11384 0.11351 -1.16577 D45 0.94427 0.00035 0.00000 0.11365 0.11329 1.05756 D46 2.90410 0.00021 0.00000 0.09293 0.09270 2.99680 D47 2.90205 0.00008 0.00000 0.10975 0.10985 3.01190 D48 -1.15759 0.00014 0.00000 0.10955 0.10963 -1.04795 D49 0.80225 -0.00001 0.00000 0.08883 0.08905 0.89129 D50 0.84258 0.00004 0.00000 0.11116 0.11111 0.95369 D51 3.06613 0.00010 0.00000 0.11097 0.11089 -3.10617 D52 -1.25722 -0.00005 0.00000 0.09024 0.09030 -1.16692 D53 0.06581 -0.00017 0.00000 -0.08020 -0.08023 -0.01441 D54 2.23141 -0.00017 0.00000 -0.08451 -0.08494 2.14648 D55 -2.02163 0.00001 0.00000 -0.08656 -0.08680 -2.10843 D56 -2.09610 -0.00011 0.00000 -0.08574 -0.08535 -2.18145 D57 0.06950 -0.00012 0.00000 -0.09005 -0.09006 -0.02056 D58 2.09964 0.00007 0.00000 -0.09209 -0.09192 2.00772 D59 2.15950 -0.00019 0.00000 -0.08956 -0.08935 2.07015 D60 -1.95809 -0.00020 0.00000 -0.09387 -0.09406 -2.05215 D61 0.07206 -0.00001 0.00000 -0.09592 -0.09593 -0.02387 D62 0.10316 -0.00030 0.00000 -0.13180 -0.13190 -0.02874 D63 -1.70593 -0.00032 0.00000 -0.10930 -0.10849 -1.81442 D64 1.92464 -0.00038 0.00000 -0.12098 -0.12057 1.80406 D65 1.87278 -0.00017 0.00000 -0.10707 -0.10783 1.76495 D66 0.06368 -0.00018 0.00000 -0.08457 -0.08442 -0.02073 D67 -2.58893 -0.00025 0.00000 -0.09625 -0.09650 -2.68543 D68 -1.79976 0.00011 0.00000 -0.06372 -0.06427 -1.86403 D69 2.67433 0.00009 0.00000 -0.04122 -0.04086 2.63348 D70 0.02172 0.00003 0.00000 -0.05291 -0.05294 -0.03122 D71 -1.98444 0.00004 0.00000 0.08025 0.08251 -1.90193 D72 1.16073 0.00003 0.00000 0.08092 0.08271 1.24344 D73 2.63406 0.00023 0.00000 0.08503 0.08557 2.71963 D74 -0.50396 0.00021 0.00000 0.08570 0.08577 -0.41819 D75 -0.01461 0.00001 0.00000 0.05494 0.05453 0.03993 D76 3.13056 -0.00001 0.00000 0.05561 0.05474 -3.09788 D77 1.91012 -0.00020 0.00000 0.05047 0.04790 1.95802 D78 -1.23101 -0.00012 0.00000 0.05623 0.05412 -1.17689 D79 -0.02212 -0.00005 0.00000 0.03453 0.03494 0.01282 D80 3.11994 0.00003 0.00000 0.04030 0.04116 -3.12209 D81 -2.70499 -0.00006 0.00000 0.01903 0.01896 -2.68603 D82 0.43707 0.00002 0.00000 0.02480 0.02518 0.46225 D83 0.00073 -0.00004 0.00000 -0.03332 -0.03244 -0.03171 D84 3.13949 -0.00003 0.00000 -0.03385 -0.03260 3.10689 D85 0.01287 0.00005 0.00000 0.00016 -0.00061 0.01226 D86 -3.12909 -0.00001 0.00000 -0.00438 -0.00548 -3.13457 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.410000 0.001800 NO RMS Displacement 0.087887 0.001200 NO Predicted change in Energy=-6.329021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478932 1.408793 0.742747 2 6 0 -0.242220 1.031370 0.249283 3 6 0 -0.940897 3.648066 0.084957 4 6 0 -1.845519 2.756728 0.655417 5 1 0 -2.084692 0.708767 1.336625 6 1 0 -2.746685 3.117710 1.172277 7 6 0 0.317726 1.721665 -0.942015 8 1 0 1.437244 1.613033 -0.965336 9 1 0 -0.073705 1.184316 -1.851398 10 6 0 -0.064674 3.193434 -1.029791 11 1 0 0.861145 3.830082 -1.075783 12 1 0 -0.619283 3.374800 -1.992932 13 1 0 -1.101973 4.735717 0.155173 14 1 0 0.169804 0.031190 0.461071 15 6 0 0.434978 3.463095 1.741610 16 1 0 -0.291358 3.948355 2.397631 17 6 0 0.825640 2.112960 1.813835 18 1 0 0.477141 1.372457 2.537267 19 6 0 1.579824 4.221344 1.167637 20 6 0 2.197369 2.028200 1.243332 21 8 0 2.614899 3.318118 0.855629 22 8 0 2.996279 1.127705 1.043208 23 8 0 1.798212 5.397619 0.927351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383984 0.000000 3 C 2.395101 2.713347 0.000000 4 C 1.399621 2.390057 1.392210 0.000000 5 H 1.099852 2.163583 3.393290 2.171495 0.000000 6 H 2.170735 3.387784 2.173571 1.099797 2.503648 7 C 2.482799 1.486351 2.519885 2.881453 3.462626 8 H 3.385756 2.152726 3.301519 3.835546 4.303575 9 H 2.958825 2.112973 3.251393 3.449048 3.799173 10 C 2.885647 2.518348 1.489000 2.490392 3.981704 11 H 3.826964 3.287249 2.151233 3.387503 4.923442 12 H 3.476797 3.265176 2.120315 2.983190 4.510112 13 H 3.399376 3.803974 1.101753 2.172442 4.310208 14 H 2.166902 1.102260 3.802225 3.395269 2.511664 15 C 2.980089 2.932392 2.161422 2.622868 3.754873 16 H 3.255510 3.623068 2.420855 2.621203 3.851846 17 C 2.637069 2.181281 2.909678 2.981855 3.266424 18 H 2.654778 2.422538 3.633601 3.294285 2.906031 19 C 4.176956 3.786707 2.802656 3.760379 5.078921 20 C 3.761574 2.816629 3.716788 4.149860 4.481702 21 O 4.518597 3.709448 3.653285 4.500064 5.396872 22 O 4.494086 3.335787 4.771984 5.123193 5.106650 23 O 5.165702 4.866957 3.357571 4.508329 6.101621 6 7 8 9 10 6 H 0.000000 7 C 3.976152 0.000000 8 H 4.933428 1.125018 0.000000 9 H 4.474981 1.126473 1.803294 0.000000 10 C 3.471026 1.523166 2.181187 2.170639 0.000000 11 H 4.310184 2.181426 2.293337 2.911289 1.124534 12 H 3.822366 2.171467 2.896391 2.261837 1.126111 13 H 2.521413 3.507687 4.177836 4.206674 2.204261 14 H 4.305616 2.201872 2.478562 2.595479 3.503918 15 C 3.250602 3.201276 3.428530 4.285008 2.828963 16 H 2.867071 4.059848 4.444248 5.073612 3.516890 17 C 3.765983 2.829452 2.889253 3.886533 3.169589 18 H 3.911798 3.500395 3.639767 4.427100 4.041463 19 C 4.465055 3.505983 3.372416 4.590454 2.930813 20 C 5.063176 2.898752 2.372418 3.930302 3.411993 21 O 5.374664 3.325235 2.758641 4.371464 3.278790 22 O 6.079344 3.386525 2.588510 4.219805 4.234855 23 O 5.090586 4.381666 4.246840 5.383069 3.487002 11 12 13 14 15 11 H 0.000000 12 H 1.800031 0.000000 13 H 2.487822 2.588327 0.000000 14 H 4.155895 4.221910 4.882987 0.000000 15 C 2.872978 3.881503 2.549229 3.672610 0.000000 16 H 3.661538 4.439994 2.511106 4.393987 1.092431 17 C 3.361497 4.262807 3.653177 2.567852 1.407372 18 H 4.386515 5.072892 4.413557 2.490792 2.237323 19 C 2.387995 3.942323 2.912336 4.477140 1.488308 20 C 3.226541 4.496695 4.404588 2.951441 2.326634 21 O 2.658593 4.310157 4.039228 4.115588 2.357549 22 O 4.043732 5.228755 5.531910 3.087101 3.535827 23 O 2.710685 4.296991 3.073344 5.627405 2.502760 16 17 18 19 20 16 H 0.000000 17 C 2.226472 0.000000 18 H 2.691717 1.092314 0.000000 19 C 2.255822 2.330589 3.347828 0.000000 20 C 3.348606 1.488052 2.250211 2.279686 0.000000 21 O 3.349820 2.360511 3.344176 1.408739 1.410154 22 O 4.538622 2.505248 2.939077 3.404765 1.220328 23 O 2.937412 3.538464 4.531995 1.220268 3.407661 21 22 23 21 O 0.000000 22 O 2.231266 0.000000 23 O 2.235273 4.436322 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 2.330835 -0.585855 -0.672927 2 6 0 1.430787 -1.317259 0.082304 3 6 0 1.292611 1.390212 0.195266 4 6 0 2.266436 0.811030 -0.613722 5 1 0 2.964484 -1.078422 -1.424952 6 1 0 2.857674 1.420428 -1.312738 7 6 0 0.985421 -0.800119 1.402704 8 1 0 -0.003761 -1.254902 1.686180 9 1 0 1.731315 -1.157097 2.167654 10 6 0 0.896873 0.719226 1.464238 11 1 0 -0.142313 1.033128 1.757729 12 1 0 1.580485 1.097132 2.275403 13 1 0 1.083136 2.470379 0.138518 14 1 0 1.314689 -2.402613 -0.071012 15 6 0 -0.310740 0.727807 -1.094010 16 1 0 0.047568 1.395533 -1.880879 17 6 0 -0.264157 -0.678255 -1.132943 18 1 0 0.114717 -1.294421 -1.951444 19 6 0 -1.462794 1.105220 -0.230650 20 6 0 -1.361491 -1.172056 -0.257547 21 8 0 -2.056327 -0.067349 0.276643 22 8 0 -1.765659 -2.271305 0.085234 23 8 0 -1.974349 2.160047 0.108030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210477 0.8912210 0.6814906 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 471.4603373112 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=899243. SCF Done: E(RAM1) = -0.501164697982E-01 A.U. after 16 cycles Convg = 0.4249D-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 -0.007532265 0.001784736 0.004007810 2 6 0.005309481 -0.003948868 -0.003108180 3 6 -0.002722042 -0.000304337 -0.002046086 4 6 -0.001363687 0.000095271 0.000441502 5 1 -0.000496588 0.000094068 0.000002139 6 1 0.000251241 0.000212290 -0.000103072 7 6 0.001361352 0.001689686 -0.002822821 8 1 -0.000718750 -0.000026003 -0.000950171 9 1 0.000354081 0.000134167 -0.000171050 10 6 0.001266430 -0.000214538 -0.000717695 11 1 -0.000020825 -0.000360774 -0.000632963 12 1 -0.000147159 -0.000119152 0.000239435 13 1 -0.000327270 0.000380311 0.000074205 14 1 -0.000047972 -0.000336765 0.000109492 15 6 0.000759349 -0.000862579 0.003545880 16 1 0.000468746 0.001111565 0.000129703 17 6 0.002469621 0.000365747 0.000290340 18 1 -0.000218427 0.000308754 -0.000145826 19 6 -0.000650981 -0.000234650 0.000167021 20 6 0.000585426 0.000332161 0.000992685 21 8 0.000760059 0.000566769 0.000266186 22 8 0.000532076 -0.000876983 0.000623058 23 8 0.000128103 0.000209126 -0.000191592 ------------------------------------------------------------------- Cartesian Forces: Max 0.007532265 RMS 0.001647561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008393160 RMS 0.000986210 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 15 18 19 27 28 29 30 31 36 37 38 39 40 41 42 45 46 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 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07841 0.00190 0.00482 0.00731 0.00788 Eigenvalues --- 0.01097 0.01222 0.01435 0.01792 0.02037 Eigenvalues --- 0.02630 0.02722 0.02924 0.03012 0.03358 Eigenvalues --- 0.03512 0.03586 0.03671 0.03789 0.03851 Eigenvalues --- 0.04095 0.04191 0.04430 0.04614 0.06267 Eigenvalues --- 0.06483 0.06604 0.06832 0.07419 0.08302 Eigenvalues --- 0.09005 0.09635 0.10064 0.10455 0.11908 Eigenvalues --- 0.12926 0.13694 0.15304 0.16434 0.22398 Eigenvalues --- 0.27706 0.30136 0.31477 0.33162 0.34210 Eigenvalues --- 0.35516 0.38389 0.39367 0.39759 0.39898 Eigenvalues --- 0.40148 0.40382 0.40606 0.40748 0.40987 Eigenvalues --- 0.44359 0.44981 0.47007 0.49015 0.52809 Eigenvalues --- 0.67664 0.96317 0.97186 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 0.59942 0.54260 -0.14943 -0.13289 0.12820 D4 D82 D30 R1 D29 1 0.12270 -0.12216 -0.12200 -0.11776 -0.11695 RFO step: Lambda0=7.314509549D-05 Lambda=-7.10822080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02235639 RMS(Int)= 0.00021006 Iteration 2 RMS(Cart)= 0.00029552 RMS(Int)= 0.00003908 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61535 0.00839 0.00000 0.02197 0.02199 2.63734 R2 2.64490 -0.00050 0.00000 -0.00565 -0.00562 2.63928 R3 2.07842 0.00021 0.00000 -0.00077 -0.00077 2.07765 R4 2.80880 0.00360 0.00000 0.00681 0.00683 2.81562 R5 2.08297 0.00031 0.00000 -0.00026 -0.00026 2.08271 R6 4.12202 0.00363 0.00000 -0.01728 -0.01728 4.10474 R7 2.63090 0.00092 0.00000 0.00402 0.00404 2.63493 R8 2.81380 0.00225 0.00000 0.00186 0.00184 2.81564 R9 2.08201 0.00043 0.00000 0.00101 0.00101 2.08302 R10 4.08450 0.00413 0.00000 0.01487 0.01485 4.09935 R11 2.07831 -0.00018 0.00000 -0.00060 -0.00060 2.07771 R12 2.12598 -0.00069 0.00000 -0.00203 -0.00203 2.12395 R13 2.12872 -0.00005 0.00000 -0.00053 -0.00053 2.12820 R14 2.87837 -0.00026 0.00000 -0.00224 -0.00224 2.87613 R15 2.12506 -0.00020 0.00000 -0.00094 -0.00094 2.12412 R16 2.12804 -0.00015 0.00000 -0.00009 -0.00009 2.12795 R17 2.06440 0.00026 0.00000 0.00025 0.00025 2.06464 R18 2.65955 0.00121 0.00000 0.00573 0.00566 2.66521 R19 2.81249 0.00017 0.00000 -0.00020 -0.00023 2.81226 R20 2.06417 -0.00024 0.00000 0.00049 0.00049 2.06466 R21 2.81201 0.00042 0.00000 0.00054 0.00055 2.81256 R22 2.66213 0.00039 0.00000 0.00170 0.00172 2.66385 R23 2.30597 0.00026 0.00000 0.00031 0.00031 2.30628 R24 2.66480 0.00036 0.00000 -0.00042 -0.00038 2.66443 R25 2.30609 0.00089 0.00000 0.00060 0.00060 2.30669 A1 2.06512 -0.00111 0.00000 -0.00401 -0.00401 2.06111 A2 2.10727 0.00095 0.00000 0.00066 0.00065 2.10792 A3 2.09717 0.00018 0.00000 0.00445 0.00444 2.10161 A4 2.08951 -0.00036 0.00000 -0.00144 -0.00147 2.08803 A5 2.10943 -0.00002 0.00000 -0.00661 -0.00662 2.10281 A6 1.61731 -0.00070 0.00000 0.00248 0.00246 1.61977 A7 2.02038 0.00030 0.00000 0.00292 0.00286 2.02324 A8 1.73166 0.00114 0.00000 0.00978 0.00978 1.74144 A9 1.70028 -0.00021 0.00000 0.00113 0.00113 1.70141 A10 2.08708 0.00088 0.00000 0.00252 0.00251 2.08959 A11 2.10706 -0.00083 0.00000 -0.00497 -0.00497 2.10209 A12 1.61558 -0.00020 0.00000 0.00389 0.00390 1.61948 A13 2.02102 -0.00016 0.00000 0.00067 0.00067 2.02169 A14 1.74477 0.00052 0.00000 -0.00205 -0.00208 1.74268 A15 1.69985 -0.00004 0.00000 0.00247 0.00250 1.70236 A16 2.06232 0.00035 0.00000 -0.00099 -0.00099 2.06133 A17 2.09601 0.00011 0.00000 0.00590 0.00590 2.10191 A18 2.11162 -0.00045 0.00000 -0.00426 -0.00427 2.10736 A19 1.92480 0.00061 0.00000 0.00003 0.00001 1.92481 A20 1.86982 0.00044 0.00000 0.00302 0.00303 1.87285 A21 1.98271 -0.00080 0.00000 -0.00190 -0.00189 1.98082 A22 1.85770 -0.00045 0.00000 -0.00288 -0.00288 1.85483 A23 1.91977 0.00007 0.00000 0.00050 0.00050 1.92027 A24 1.90410 0.00015 0.00000 0.00122 0.00122 1.90531 A25 1.98190 0.00083 0.00000 -0.00045 -0.00048 1.98142 A26 1.92009 0.00047 0.00000 0.00371 0.00373 1.92382 A27 1.87687 -0.00067 0.00000 -0.00384 -0.00384 1.87303 A28 1.92059 -0.00077 0.00000 -0.00084 -0.00085 1.91974 A29 1.90557 0.00002 0.00000 0.00012 0.00014 1.90571 A30 1.85387 0.00008 0.00000 0.00132 0.00132 1.85520 A31 1.56982 -0.00071 0.00000 -0.00546 -0.00539 1.56443 A32 1.87353 0.00006 0.00000 0.00062 0.00056 1.87409 A33 1.72184 0.00096 0.00000 0.01572 0.01579 1.73762 A34 2.18938 0.00106 0.00000 0.00990 0.00989 2.19926 A35 2.11382 -0.00054 0.00000 -0.01190 -0.01183 2.10199 A36 1.87027 -0.00063 0.00000 -0.00313 -0.00322 1.86705 A37 1.87862 -0.00041 0.00000 -0.00264 -0.00276 1.87586 A38 1.55349 -0.00003 0.00000 0.00702 0.00706 1.56055 A39 1.71939 0.00117 0.00000 0.02173 0.02181 1.74121 A40 2.20903 -0.00013 0.00000 -0.01013 -0.01015 2.19888 A41 1.86591 0.00025 0.00000 0.00172 0.00159 1.86751 A42 2.10529 -0.00045 0.00000 -0.00363 -0.00385 2.10144 A43 1.90070 0.00062 0.00000 0.00290 0.00279 1.90350 A44 2.35281 -0.00016 0.00000 0.00076 0.00081 2.35362 A45 2.02967 -0.00046 0.00000 -0.00367 -0.00362 2.02605 A46 1.90313 -0.00003 0.00000 -0.00012 -0.00018 1.90295 A47 2.35802 -0.00053 0.00000 -0.00486 -0.00484 2.35318 A48 2.02202 0.00056 0.00000 0.00502 0.00504 2.02706 A49 1.88394 -0.00018 0.00000 -0.00028 -0.00033 1.88360 D1 -0.59336 -0.00011 0.00000 -0.00682 -0.00682 -0.60018 D2 2.94039 0.00006 0.00000 0.00761 0.00757 2.94796 D3 1.19024 0.00074 0.00000 0.00578 0.00577 1.19601 D4 2.72452 -0.00029 0.00000 -0.01433 -0.01430 2.71022 D5 -0.02491 -0.00012 0.00000 0.00011 0.00008 -0.02483 D6 -1.77507 0.00056 0.00000 -0.00172 -0.00171 -1.77678 D7 -0.00813 0.00000 0.00000 0.00451 0.00452 -0.00361 D8 -2.97737 -0.00004 0.00000 0.00074 0.00073 -2.97664 D9 2.95823 0.00025 0.00000 0.01158 0.01159 2.96982 D10 -0.01101 0.00021 0.00000 0.00781 0.00780 -0.00321 D11 2.74407 0.00005 0.00000 -0.00022 -0.00023 2.74384 D12 -1.52424 0.00008 0.00000 -0.00194 -0.00195 -1.52619 D13 0.57975 0.00008 0.00000 0.00051 0.00050 0.58025 D14 -0.77037 -0.00017 0.00000 -0.01597 -0.01600 -0.78637 D15 1.24451 -0.00015 0.00000 -0.01769 -0.01772 1.22679 D16 -2.93469 -0.00015 0.00000 -0.01525 -0.01527 -2.94995 D17 1.02587 0.00028 0.00000 -0.00866 -0.00864 1.01723 D18 3.04075 0.00031 0.00000 -0.01038 -0.01036 3.03039 D19 -1.13844 0.00031 0.00000 -0.00794 -0.00791 -1.14635 D20 -1.01107 0.00008 0.00000 -0.01750 -0.01752 -1.02859 D21 1.22816 -0.00017 0.00000 -0.02624 -0.02629 1.20186 D22 -2.94606 -0.00054 0.00000 -0.02726 -0.02720 -2.97325 D23 1.09531 -0.00027 0.00000 -0.01697 -0.01697 1.07834 D24 -2.94865 -0.00051 0.00000 -0.02571 -0.02574 -2.97439 D25 -0.83968 -0.00089 0.00000 -0.02673 -0.02665 -0.86632 D26 -3.13331 0.00025 0.00000 -0.01138 -0.01138 3.13849 D27 -0.89408 0.00001 0.00000 -0.02011 -0.02016 -0.91424 D28 1.21489 -0.00037 0.00000 -0.02114 -0.02106 1.19383 D29 0.59614 0.00025 0.00000 0.00555 0.00554 0.60168 D30 -2.71941 0.00035 0.00000 0.01041 0.01039 -2.70902 D31 -2.94950 -0.00009 0.00000 0.00066 0.00066 -2.94883 D32 0.01814 0.00001 0.00000 0.00552 0.00551 0.02365 D33 -1.20127 -0.00039 0.00000 0.00518 0.00520 -1.19607 D34 1.76637 -0.00029 0.00000 0.01004 0.01005 1.77641 D35 -0.55775 -0.00051 0.00000 -0.01217 -0.01219 -0.56994 D36 -2.71891 -0.00047 0.00000 -0.01359 -0.01360 -2.73251 D37 1.55247 -0.00044 0.00000 -0.01498 -0.01498 1.53749 D38 2.96862 -0.00002 0.00000 -0.00621 -0.00624 2.96239 D39 0.80746 0.00002 0.00000 -0.00764 -0.00764 0.79982 D40 -1.20434 0.00006 0.00000 -0.00902 -0.00902 -1.21336 D41 1.16567 -0.00021 0.00000 -0.00815 -0.00818 1.15748 D42 -0.99549 -0.00017 0.00000 -0.00957 -0.00959 -1.00508 D43 -3.00729 -0.00013 0.00000 -0.01095 -0.01097 -3.01827 D44 -1.16577 0.00046 0.00000 -0.02261 -0.02262 -1.18839 D45 1.05756 0.00134 0.00000 -0.01397 -0.01398 1.04357 D46 2.99680 0.00104 0.00000 -0.01100 -0.01105 2.98575 D47 3.01190 -0.00049 0.00000 -0.02578 -0.02576 2.98614 D48 -1.04795 0.00039 0.00000 -0.01713 -0.01713 -1.06508 D49 0.89129 0.00010 0.00000 -0.01417 -0.01420 0.87709 D50 0.95369 -0.00043 0.00000 -0.02664 -0.02663 0.92706 D51 -3.10617 0.00045 0.00000 -0.01800 -0.01799 -3.12416 D52 -1.16692 0.00015 0.00000 -0.01504 -0.01506 -1.18199 D53 -0.01441 -0.00038 0.00000 0.00665 0.00663 -0.00779 D54 2.14648 0.00026 0.00000 0.01055 0.01052 2.15700 D55 -2.10843 -0.00008 0.00000 0.01174 0.01172 -2.09671 D56 -2.18145 -0.00065 0.00000 0.00762 0.00761 -2.17384 D57 -0.02056 -0.00001 0.00000 0.01152 0.01151 -0.00905 D58 2.00772 -0.00034 0.00000 0.01271 0.01270 2.02042 D59 2.07015 -0.00023 0.00000 0.01011 0.01010 2.08025 D60 -2.05215 0.00040 0.00000 0.01400 0.01400 -2.03815 D61 -0.02387 0.00007 0.00000 0.01519 0.01519 -0.00868 D62 -0.02874 0.00015 0.00000 0.02039 0.02038 -0.00836 D63 -1.81442 0.00059 0.00000 0.01813 0.01816 -1.79626 D64 1.80406 0.00141 0.00000 0.04444 0.04445 1.84852 D65 1.76495 -0.00022 0.00000 0.01845 0.01847 1.78342 D66 -0.02073 0.00022 0.00000 0.01619 0.01625 -0.00448 D67 -2.68543 0.00103 0.00000 0.04250 0.04254 -2.64289 D68 -1.86403 -0.00069 0.00000 0.00377 0.00374 -1.86029 D69 2.63348 -0.00025 0.00000 0.00150 0.00152 2.63500 D70 -0.03122 0.00057 0.00000 0.02782 0.02781 -0.00341 D71 -1.90193 -0.00081 0.00000 -0.03231 -0.03225 -1.93419 D72 1.24344 -0.00029 0.00000 -0.02830 -0.02827 1.21517 D73 2.71963 -0.00045 0.00000 -0.03310 -0.03300 2.68663 D74 -0.41819 0.00006 0.00000 -0.02909 -0.02902 -0.44720 D75 0.03993 -0.00055 0.00000 -0.02639 -0.02639 0.01353 D76 -3.09788 -0.00003 0.00000 -0.02238 -0.02241 -3.12030 D77 1.95802 -0.00031 0.00000 -0.01457 -0.01457 1.94345 D78 -1.17689 -0.00048 0.00000 -0.02245 -0.02244 -1.19933 D79 0.01282 -0.00039 0.00000 -0.02057 -0.02059 -0.00776 D80 -3.12209 -0.00056 0.00000 -0.02845 -0.02846 3.13264 D81 -2.68603 0.00027 0.00000 0.00612 0.00613 -2.67990 D82 0.46225 0.00011 0.00000 -0.00176 -0.00174 0.46051 D83 -0.03171 0.00029 0.00000 0.01327 0.01333 -0.01838 D84 3.10689 -0.00012 0.00000 0.01010 0.01020 3.11709 D85 0.01226 0.00004 0.00000 0.00398 0.00398 0.01624 D86 -3.13457 0.00017 0.00000 0.01012 0.01016 -3.12442 Item Value Threshold Converged? Maximum Force 0.008393 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.153933 0.001800 NO RMS Displacement 0.022361 0.001200 NO Predicted change in Energy=-3.282787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482590 1.406693 0.743855 2 6 0 -0.233001 1.038960 0.242803 3 6 0 -0.955507 3.646881 0.085526 4 6 0 -1.855211 2.750131 0.660483 5 1 0 -2.084760 0.697395 1.329573 6 1 0 -2.756011 3.111281 1.177184 7 6 0 0.314868 1.736087 -0.954631 8 1 0 1.434443 1.641090 -0.982511 9 1 0 -0.070578 1.194030 -1.863430 10 6 0 -0.086041 3.201853 -1.039642 11 1 0 0.831460 3.848298 -1.100958 12 1 0 -0.658380 3.374280 -1.993954 13 1 0 -1.124760 4.733475 0.161043 14 1 0 0.178802 0.037390 0.447636 15 6 0 0.444694 3.461876 1.732036 16 1 0 -0.270043 3.965387 2.387262 17 6 0 0.827922 2.106745 1.808835 18 1 0 0.464953 1.377190 2.536651 19 6 0 1.598468 4.207921 1.160270 20 6 0 2.216199 2.016484 1.279973 21 8 0 2.642702 3.301458 0.886394 22 8 0 3.020757 1.111750 1.124666 23 8 0 1.821939 5.378867 0.898732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395619 0.000000 3 C 2.393670 2.710720 0.000000 4 C 1.396647 2.394604 1.394347 0.000000 5 H 1.099444 2.174108 3.394456 2.171197 0.000000 6 H 2.171404 3.396050 2.172648 1.099477 2.510108 7 C 2.494836 1.489964 2.519307 2.888965 3.471985 8 H 3.397699 2.155069 3.297842 3.840732 4.315215 9 H 2.972699 2.118171 3.255458 3.460708 3.807735 10 C 2.890296 2.518803 1.489974 2.494883 3.985018 11 H 3.836613 3.291072 2.154429 3.395121 4.933560 12 H 3.470781 3.261557 2.118215 2.977920 4.499568 13 H 3.396350 3.801494 1.102287 2.171785 4.310105 14 H 2.173236 1.102125 3.800816 3.397274 2.517366 15 C 2.985749 2.923628 2.169281 2.635216 3.768616 16 H 3.273831 3.628229 2.422662 2.640334 3.884800 17 C 2.638696 2.172136 2.919320 2.988621 3.271036 18 H 2.647246 2.421420 3.630044 3.284529 2.901757 19 C 4.184877 3.773372 2.827123 3.781909 5.091034 20 C 3.786860 2.833700 3.760933 4.183107 4.498967 21 O 4.541859 3.715209 3.702406 4.537204 5.415390 22 O 4.529033 3.371931 4.828806 5.164767 5.126400 23 O 5.169339 4.846423 3.372727 4.526417 6.112618 6 7 8 9 10 6 H 0.000000 7 C 3.983225 0.000000 8 H 4.938182 1.123944 0.000000 9 H 4.486951 1.126193 1.800269 0.000000 10 C 3.471492 1.521980 2.179705 2.170304 0.000000 11 H 4.313128 2.179384 2.291154 2.905198 1.124036 12 H 3.811212 2.170503 2.899461 2.261867 1.126062 13 H 2.514962 3.507362 4.173737 4.211587 2.206003 14 H 4.312095 2.206907 2.488736 2.596350 3.506560 15 C 3.267306 3.195837 3.415205 4.282056 2.833988 16 H 2.893755 4.059574 4.434298 5.078246 3.515752 17 C 3.775268 2.835023 2.894186 3.889201 3.185657 18 H 3.902542 3.512888 3.659788 4.436333 4.052513 19 C 4.490478 3.497198 3.347691 4.583887 2.947771 20 C 5.092349 2.947395 2.422993 3.973256 3.476496 21 O 5.409882 3.355380 2.776602 4.400532 3.341493 22 O 6.113258 3.469166 2.690128 4.300214 4.324922 23 O 5.116357 4.356152 4.202405 5.359480 3.483830 11 12 13 14 15 11 H 0.000000 12 H 1.800488 0.000000 13 H 2.490579 2.590161 0.000000 14 H 4.164988 4.218658 4.882071 0.000000 15 C 2.885267 3.886830 2.558939 3.667081 0.000000 16 H 3.659877 4.437935 2.505304 4.403722 1.092563 17 C 3.391153 4.275154 3.664409 2.560556 1.410369 18 H 4.412812 5.077069 4.408554 2.498185 2.234666 19 C 2.414701 3.967045 2.947988 4.462805 1.488185 20 C 3.307851 4.563487 4.449276 2.959828 2.330612 21 O 2.743939 4.381650 4.095190 4.113083 2.360526 22 O 4.151521 5.327371 5.588450 3.112768 3.539504 23 O 2.706003 4.305576 3.105439 5.606671 2.503209 16 17 18 19 20 16 H 0.000000 17 C 2.234873 0.000000 18 H 2.694681 1.092572 0.000000 19 C 2.248481 2.330090 3.345493 0.000000 20 C 3.347494 1.488340 2.248288 2.279982 0.000000 21 O 3.343275 2.360437 3.341967 1.409648 1.409953 22 O 4.535059 2.503323 2.931943 3.407411 1.220646 23 O 2.930876 3.538805 4.531844 1.220433 3.406818 21 22 23 21 O 0.000000 22 O 2.234842 0.000000 23 O 2.233704 4.438074 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 2.313723 -0.676601 -0.671930 2 6 0 1.383747 -1.350101 0.121351 3 6 0 1.359059 1.360395 0.145945 4 6 0 2.301990 0.719918 -0.657095 5 1 0 2.925505 -1.220296 -1.406026 6 1 0 2.906667 1.289577 -1.377306 7 6 0 0.977976 -0.771511 1.433059 8 1 0 -0.025983 -1.171672 1.741581 9 1 0 1.713861 -1.137859 2.202847 10 6 0 0.958464 0.750298 1.444918 11 1 0 -0.058414 1.119236 1.750369 12 1 0 1.677948 1.123597 2.226587 13 1 0 1.191532 2.445918 0.053156 14 1 0 1.232787 -2.435753 0.006242 15 6 0 -0.296439 0.709804 -1.095765 16 1 0 0.061278 1.357314 -1.899794 17 6 0 -0.289612 -0.700536 -1.101805 18 1 0 0.070806 -1.337317 -1.913175 19 6 0 -1.433252 1.135077 -0.234664 20 6 0 -1.419238 -1.144854 -0.240595 21 8 0 -2.077939 -0.010040 0.275426 22 8 0 -1.871793 -2.227959 0.094149 23 8 0 -1.904581 2.209990 0.099800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200491 0.8797326 0.6746994 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.4668341488 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=899243. SCF Done: E(RAM1) = -0.504120647848E-01 A.U. after 15 cycles Convg = 0.6450D-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 0.001198931 -0.000295619 -0.000462743 2 6 -0.000943608 0.000633828 0.000438077 3 6 0.000116040 0.000225700 -0.000256119 4 6 0.000051791 -0.000240570 0.000089719 5 1 0.000035090 -0.000012754 -0.000049535 6 1 0.000002390 -0.000039209 0.000059419 7 6 -0.000141281 -0.000160122 0.000210747 8 1 0.000031423 -0.000013251 0.000130031 9 1 -0.000011944 -0.000001613 0.000011739 10 6 -0.000006338 0.000101732 0.000185903 11 1 -0.000017996 0.000039473 -0.000033689 12 1 -0.000010047 -0.000038720 -0.000033793 13 1 0.000024444 0.000023567 -0.000012320 14 1 -0.000031112 -0.000000828 -0.000060155 15 6 0.000057303 -0.000375863 -0.000258567 16 1 0.000097152 -0.000002620 0.000100921 17 6 -0.000193574 0.000052400 -0.000118423 18 1 0.000015264 0.000034865 0.000030554 19 6 0.000142226 -0.000177468 0.000326968 20 6 -0.000163147 0.000093733 -0.000203953 21 8 -0.000039836 -0.000383490 0.000072781 22 8 -0.000129125 0.000362587 0.000060152 23 8 -0.000084044 0.000174242 -0.000227713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198931 RMS 0.000255768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001278043 RMS 0.000135727 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 45 46 47 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 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07711 0.00071 0.00403 0.00784 0.00822 Eigenvalues --- 0.01092 0.01292 0.01441 0.01789 0.02032 Eigenvalues --- 0.02631 0.02696 0.02914 0.03048 0.03364 Eigenvalues --- 0.03519 0.03581 0.03681 0.03805 0.03862 Eigenvalues --- 0.04129 0.04229 0.04504 0.04608 0.06225 Eigenvalues --- 0.06496 0.06618 0.06853 0.07418 0.08333 Eigenvalues --- 0.09027 0.09652 0.10087 0.10478 0.11943 Eigenvalues --- 0.13060 0.13731 0.15350 0.16460 0.22584 Eigenvalues --- 0.27795 0.30176 0.31540 0.33221 0.34363 Eigenvalues --- 0.35663 0.38485 0.39457 0.39779 0.39900 Eigenvalues --- 0.40149 0.40387 0.40608 0.40751 0.40992 Eigenvalues --- 0.44622 0.45115 0.47438 0.49322 0.52864 Eigenvalues --- 0.67809 0.96412 0.97206 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 -0.59051 -0.54984 0.14703 0.13523 -0.13472 D4 D82 D73 D30 D1 1 -0.12410 0.12295 -0.11863 0.11639 -0.11589 RFO step: Lambda0=3.189376596D-09 Lambda=-3.26775251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01827657 RMS(Int)= 0.00012961 Iteration 2 RMS(Cart)= 0.00016927 RMS(Int)= 0.00003128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 -0.00128 0.00000 -0.00661 -0.00659 2.63075 R2 2.63928 -0.00001 0.00000 0.00078 0.00082 2.64010 R3 2.07765 -0.00004 0.00000 0.00015 0.00015 2.07780 R4 2.81562 -0.00031 0.00000 -0.00169 -0.00171 2.81392 R5 2.08271 -0.00002 0.00000 0.00033 0.00033 2.08304 R6 4.10474 -0.00027 0.00000 0.00789 0.00788 4.11262 R7 2.63493 0.00010 0.00000 0.00066 0.00068 2.63562 R8 2.81564 -0.00023 0.00000 -0.00049 -0.00050 2.81515 R9 2.08302 0.00002 0.00000 0.00011 0.00011 2.08314 R10 4.09935 -0.00012 0.00000 -0.00878 -0.00878 4.09057 R11 2.07771 0.00001 0.00000 -0.00011 -0.00011 2.07760 R12 2.12395 0.00003 0.00000 0.00027 0.00027 2.12422 R13 2.12820 0.00000 0.00000 -0.00006 -0.00006 2.12814 R14 2.87613 0.00001 0.00000 0.00049 0.00046 2.87659 R15 2.12412 0.00001 0.00000 -0.00035 -0.00035 2.12377 R16 2.12795 0.00003 0.00000 0.00042 0.00042 2.12837 R17 2.06464 0.00000 0.00000 0.00053 0.00053 2.06518 R18 2.66521 -0.00038 0.00000 -0.00142 -0.00144 2.66377 R19 2.81226 -0.00006 0.00000 0.00106 0.00106 2.81332 R20 2.06466 -0.00001 0.00000 -0.00027 -0.00027 2.06439 R21 2.81256 -0.00022 0.00000 -0.00209 -0.00210 2.81046 R22 2.66385 -0.00005 0.00000 -0.00047 -0.00047 2.66338 R23 2.30628 0.00020 0.00000 0.00028 0.00028 2.30657 R24 2.66443 -0.00035 0.00000 -0.00051 -0.00050 2.66392 R25 2.30669 -0.00036 0.00000 -0.00040 -0.00040 2.30629 A1 2.06111 0.00018 0.00000 0.00147 0.00143 2.06253 A2 2.10792 -0.00013 0.00000 -0.00051 -0.00049 2.10743 A3 2.10161 -0.00004 0.00000 -0.00073 -0.00071 2.10091 A4 2.08803 0.00010 0.00000 0.00405 0.00401 2.09205 A5 2.10281 -0.00005 0.00000 -0.00037 -0.00036 2.10245 A6 1.61977 0.00005 0.00000 -0.00608 -0.00610 1.61367 A7 2.02324 -0.00005 0.00000 -0.00096 -0.00095 2.02229 A8 1.74144 -0.00006 0.00000 -0.00161 -0.00163 1.73980 A9 1.70141 0.00002 0.00000 0.00093 0.00097 1.70238 A10 2.08959 -0.00009 0.00000 -0.00308 -0.00311 2.08648 A11 2.10209 0.00013 0.00000 0.00052 0.00053 2.10262 A12 1.61948 -0.00012 0.00000 0.00199 0.00197 1.62145 A13 2.02169 -0.00001 0.00000 0.00089 0.00089 2.02258 A14 1.74268 0.00001 0.00000 0.00205 0.00203 1.74472 A15 1.70236 0.00005 0.00000 0.00015 0.00019 1.70255 A16 2.06133 -0.00008 0.00000 -0.00056 -0.00060 2.06073 A17 2.10191 -0.00001 0.00000 -0.00060 -0.00058 2.10133 A18 2.10736 0.00009 0.00000 0.00137 0.00139 2.10875 A19 1.92481 -0.00008 0.00000 -0.00185 -0.00181 1.92300 A20 1.87285 -0.00005 0.00000 0.00120 0.00123 1.87408 A21 1.98082 0.00011 0.00000 0.00082 0.00071 1.98153 A22 1.85483 0.00005 0.00000 0.00004 0.00002 1.85485 A23 1.92027 0.00000 0.00000 0.00095 0.00097 1.92124 A24 1.90531 -0.00003 0.00000 -0.00121 -0.00116 1.90416 A25 1.98142 -0.00016 0.00000 -0.00054 -0.00065 1.98078 A26 1.92382 0.00001 0.00000 0.00112 0.00116 1.92498 A27 1.87303 0.00010 0.00000 -0.00080 -0.00077 1.87226 A28 1.91974 0.00011 0.00000 0.00191 0.00193 1.92167 A29 1.90571 -0.00002 0.00000 -0.00220 -0.00215 1.90356 A30 1.85520 -0.00003 0.00000 0.00044 0.00043 1.85562 A31 1.56443 0.00009 0.00000 0.00103 0.00108 1.56551 A32 1.87409 0.00000 0.00000 0.00444 0.00432 1.87841 A33 1.73762 -0.00011 0.00000 0.00470 0.00475 1.74238 A34 2.19926 -0.00008 0.00000 -0.00168 -0.00170 2.19756 A35 2.10199 0.00000 0.00000 -0.00308 -0.00311 2.09888 A36 1.86705 0.00007 0.00000 -0.00033 -0.00035 1.86670 A37 1.87586 0.00004 0.00000 -0.00384 -0.00396 1.87190 A38 1.56055 0.00001 0.00000 0.00308 0.00314 1.56369 A39 1.74121 -0.00005 0.00000 -0.00549 -0.00544 1.73577 A40 2.19888 0.00001 0.00000 -0.00048 -0.00048 2.19840 A41 1.86751 -0.00006 0.00000 0.00059 0.00058 1.86809 A42 2.10144 0.00005 0.00000 0.00281 0.00280 2.10425 A43 1.90350 -0.00009 0.00000 -0.00042 -0.00043 1.90307 A44 2.35362 0.00000 0.00000 -0.00041 -0.00041 2.35321 A45 2.02605 0.00010 0.00000 0.00086 0.00086 2.02691 A46 1.90295 0.00014 0.00000 0.00036 0.00035 1.90329 A47 2.35318 0.00008 0.00000 0.00120 0.00121 2.35438 A48 2.02706 -0.00022 0.00000 -0.00157 -0.00157 2.02549 A49 1.88360 -0.00006 0.00000 -0.00019 -0.00019 1.88341 D1 -0.60018 0.00001 0.00000 0.00388 0.00390 -0.59628 D2 2.94796 0.00004 0.00000 -0.00354 -0.00355 2.94440 D3 1.19601 -0.00001 0.00000 -0.00088 -0.00094 1.19507 D4 2.71022 0.00000 0.00000 0.00243 0.00246 2.71268 D5 -0.02483 0.00002 0.00000 -0.00499 -0.00499 -0.02982 D6 -1.77678 -0.00003 0.00000 -0.00233 -0.00237 -1.77915 D7 -0.00361 0.00002 0.00000 0.00632 0.00633 0.00272 D8 -2.97664 0.00002 0.00000 0.00475 0.00477 -2.97187 D9 2.96982 0.00003 0.00000 0.00779 0.00778 2.97760 D10 -0.00321 0.00002 0.00000 0.00622 0.00622 0.00301 D11 2.74384 0.00003 0.00000 -0.02151 -0.02154 2.72229 D12 -1.52619 0.00001 0.00000 -0.02177 -0.02178 -1.54797 D13 0.58025 0.00001 0.00000 -0.02194 -0.02194 0.55831 D14 -0.78637 0.00000 0.00000 -0.01435 -0.01436 -0.80073 D15 1.22679 -0.00001 0.00000 -0.01460 -0.01459 1.21220 D16 -2.94995 -0.00002 0.00000 -0.01478 -0.01476 -2.96471 D17 1.01723 -0.00002 0.00000 -0.01443 -0.01440 1.00283 D18 3.03039 -0.00003 0.00000 -0.01468 -0.01464 3.01575 D19 -1.14635 -0.00004 0.00000 -0.01486 -0.01480 -1.16116 D20 -1.02859 -0.00008 0.00000 -0.02180 -0.02177 -1.05035 D21 1.20186 -0.00006 0.00000 -0.02199 -0.02197 1.17989 D22 -2.97325 -0.00001 0.00000 -0.01903 -0.01901 -2.99226 D23 1.07834 0.00002 0.00000 -0.01929 -0.01928 1.05906 D24 -2.97439 0.00004 0.00000 -0.01949 -0.01949 -2.99388 D25 -0.86632 0.00009 0.00000 -0.01652 -0.01653 -0.88286 D26 3.13849 -0.00004 0.00000 -0.02043 -0.02042 3.11808 D27 -0.91424 -0.00002 0.00000 -0.02062 -0.02062 -0.93487 D28 1.19383 0.00003 0.00000 -0.01766 -0.01766 1.17616 D29 0.60168 -0.00006 0.00000 0.00035 0.00035 0.60203 D30 -2.70902 -0.00007 0.00000 0.00173 0.00171 -2.70731 D31 -2.94883 0.00002 0.00000 -0.00414 -0.00412 -2.95296 D32 0.02365 0.00001 0.00000 -0.00276 -0.00276 0.02089 D33 -1.19607 0.00002 0.00000 -0.00267 -0.00262 -1.19869 D34 1.77641 0.00001 0.00000 -0.00129 -0.00126 1.77516 D35 -0.56994 0.00013 0.00000 -0.01835 -0.01835 -0.58829 D36 -2.73251 0.00010 0.00000 -0.02133 -0.02130 -2.75382 D37 1.53749 0.00008 0.00000 -0.02199 -0.02198 1.51551 D38 2.96239 0.00002 0.00000 -0.01403 -0.01405 2.94834 D39 0.79982 -0.00001 0.00000 -0.01701 -0.01700 0.78282 D40 -1.21336 -0.00003 0.00000 -0.01767 -0.01768 -1.23104 D41 1.15748 -0.00004 0.00000 -0.01557 -0.01563 1.14186 D42 -1.00508 -0.00006 0.00000 -0.01856 -0.01858 -1.02367 D43 -3.01827 -0.00009 0.00000 -0.01922 -0.01926 -3.03753 D44 -1.18839 -0.00012 0.00000 -0.02081 -0.02083 -1.20922 D45 1.04357 -0.00017 0.00000 -0.02117 -0.02120 1.02237 D46 2.98575 -0.00013 0.00000 -0.01831 -0.01833 2.96742 D47 2.98614 0.00000 0.00000 -0.01844 -0.01843 2.96771 D48 -1.06508 -0.00004 0.00000 -0.01880 -0.01880 -1.08388 D49 0.87709 -0.00001 0.00000 -0.01593 -0.01592 0.86117 D50 0.92706 0.00000 0.00000 -0.01990 -0.01990 0.90716 D51 -3.12416 -0.00005 0.00000 -0.02026 -0.02027 3.13875 D52 -1.18199 -0.00001 0.00000 -0.01740 -0.01740 -1.19939 D53 -0.00779 0.00004 0.00000 0.02795 0.02795 0.02016 D54 2.15700 0.00001 0.00000 0.03050 0.03049 2.18748 D55 -2.09671 0.00002 0.00000 0.03085 0.03085 -2.06587 D56 -2.17384 0.00007 0.00000 0.02905 0.02906 -2.14477 D57 -0.00905 0.00004 0.00000 0.03160 0.03160 0.02255 D58 2.02042 0.00005 0.00000 0.03194 0.03196 2.05238 D59 2.08025 0.00002 0.00000 0.02916 0.02916 2.10941 D60 -2.03815 0.00000 0.00000 0.03171 0.03169 -2.00646 D61 -0.00868 0.00001 0.00000 0.03205 0.03205 0.02338 D62 -0.00836 -0.00004 0.00000 0.02415 0.02415 0.01579 D63 -1.79626 -0.00009 0.00000 0.02341 0.02344 -1.77282 D64 1.84852 -0.00011 0.00000 0.01663 0.01665 1.86517 D65 1.78342 0.00005 0.00000 0.02832 0.02828 1.81170 D66 -0.00448 -0.00001 0.00000 0.02757 0.02757 0.02309 D67 -2.64289 -0.00002 0.00000 0.02080 0.02078 -2.62210 D68 -1.86029 0.00005 0.00000 0.01719 0.01718 -1.84311 D69 2.63500 0.00000 0.00000 0.01645 0.01646 2.65146 D70 -0.00341 -0.00002 0.00000 0.00968 0.00968 0.00627 D71 -1.93419 0.00004 0.00000 -0.01399 -0.01390 -1.94809 D72 1.21517 -0.00007 0.00000 -0.01916 -0.01909 1.19608 D73 2.68663 -0.00001 0.00000 -0.01736 -0.01735 2.66928 D74 -0.44720 -0.00012 0.00000 -0.02253 -0.02254 -0.46974 D75 0.01353 0.00002 0.00000 -0.00740 -0.00742 0.00611 D76 -3.12030 -0.00010 0.00000 -0.01258 -0.01261 -3.13291 D77 1.94345 0.00001 0.00000 -0.01515 -0.01523 1.92822 D78 -1.19933 -0.00002 0.00000 -0.02104 -0.02111 -1.22044 D79 -0.00776 0.00001 0.00000 -0.00896 -0.00894 -0.01671 D80 3.13264 -0.00003 0.00000 -0.01485 -0.01482 3.11783 D81 -2.67990 0.00001 0.00000 -0.01419 -0.01420 -2.69410 D82 0.46051 -0.00003 0.00000 -0.02008 -0.02008 0.44043 D83 -0.01838 -0.00001 0.00000 0.00177 0.00180 -0.01658 D84 3.11709 0.00008 0.00000 0.00585 0.00589 3.12298 D85 0.01624 0.00001 0.00000 0.00429 0.00427 0.02050 D86 -3.12442 0.00003 0.00000 0.00895 0.00890 -3.11552 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.083776 0.001800 NO RMS Displacement 0.018276 0.001200 NO Predicted change in Energy=-1.684506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476157 1.402554 0.738116 2 6 0 -0.229241 1.043031 0.234160 3 6 0 -0.960679 3.649319 0.092199 4 6 0 -1.853981 2.745711 0.667278 5 1 0 -2.076320 0.685998 1.317175 6 1 0 -2.753110 3.099096 1.192067 7 6 0 0.322644 1.751143 -0.953824 8 1 0 1.443945 1.672903 -0.965601 9 1 0 -0.041402 1.205932 -1.869498 10 6 0 -0.100342 3.210750 -1.042136 11 1 0 0.805396 3.871225 -1.122431 12 1 0 -0.690303 3.366190 -1.988867 13 1 0 -1.134034 4.734947 0.173003 14 1 0 0.186392 0.041687 0.433211 15 6 0 0.448701 3.464119 1.724682 16 1 0 -0.254197 3.981299 2.382533 17 6 0 0.820904 2.107569 1.815380 18 1 0 0.441937 1.385627 2.542419 19 6 0 1.608406 4.194552 1.143378 20 6 0 2.211618 2.001928 1.299038 21 8 0 2.647757 3.277687 0.887408 22 8 0 3.015482 1.092888 1.168999 23 8 0 1.836908 5.359369 0.859107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392131 0.000000 3 C 2.393925 2.710699 0.000000 4 C 1.397083 2.393009 1.394708 0.000000 5 H 1.099526 2.170736 3.395068 2.171225 0.000000 6 H 2.171390 3.393362 2.173767 1.099417 2.509331 7 C 2.493965 1.489062 2.518760 2.890473 3.470878 8 H 3.391569 2.153072 3.287458 3.833214 4.310141 9 H 2.982756 2.118300 3.265496 3.477297 3.816557 10 C 2.886475 2.518839 1.489711 2.492711 3.980604 11 H 3.842064 3.302952 2.154899 3.397371 4.939801 12 H 3.451068 3.248306 2.117570 2.965510 4.475978 13 H 3.397241 3.801662 1.102348 2.172485 4.311731 14 H 2.170022 1.102299 3.800930 3.395535 2.513243 15 C 2.988050 2.922829 2.164637 2.633734 3.776208 16 H 3.293512 3.639993 2.419702 2.651054 3.913327 17 C 2.633255 2.176305 2.918969 2.979995 3.265422 18 H 2.633417 2.428151 3.618730 3.261475 2.886577 19 C 4.180194 3.759748 2.828861 3.783376 5.090910 20 C 3.778038 2.830414 3.772774 4.181080 4.485355 21 O 4.532668 3.701018 3.713661 4.538403 5.405410 22 O 4.522873 3.377076 4.848164 5.166742 5.110183 23 O 5.162115 4.826003 3.367331 4.526662 6.112575 6 7 8 9 10 6 H 0.000000 7 C 3.985234 0.000000 8 H 4.929993 1.124090 0.000000 9 H 4.506729 1.126163 1.800374 0.000000 10 C 3.470059 1.522225 2.180746 2.169630 0.000000 11 H 4.314632 2.180877 2.294550 2.894644 1.123849 12 H 3.800638 2.169274 2.910208 2.258768 1.126284 13 H 2.517123 3.506385 4.161551 4.221327 2.206413 14 H 4.308629 2.205600 2.489776 2.590333 3.507396 15 C 3.266269 3.181913 3.381802 4.272907 2.832124 16 H 2.905178 4.054333 4.407082 5.082097 3.513655 17 C 3.761013 2.836158 2.882875 3.890352 3.198609 18 H 3.868818 3.517321 3.659611 4.441950 4.058839 19 C 4.497245 3.467230 3.291436 4.553145 2.943494 20 C 5.085641 2.950678 2.413746 3.968542 3.505354 21 O 5.412400 3.335659 2.730958 4.373130 3.358522 22 O 6.107541 3.491569 2.713422 4.311587 4.368389 23 O 5.127179 4.312657 4.132070 5.312661 3.461824 11 12 13 14 15 11 H 0.000000 12 H 1.800803 0.000000 13 H 2.487077 2.596936 0.000000 14 H 4.179540 4.205636 4.882410 0.000000 15 C 2.898106 3.885533 2.554948 3.667389 0.000000 16 H 3.663280 4.435954 2.494819 4.417524 1.092844 17 C 3.426580 4.282542 3.663645 2.565320 1.409606 18 H 4.443132 5.073180 4.394970 2.514009 2.233577 19 C 2.425542 3.972557 2.958822 4.446656 1.488746 20 C 3.366785 4.592677 4.464385 2.948516 2.329603 21 O 2.790346 4.407203 4.115328 4.091004 2.360431 22 O 4.225433 5.373347 5.610266 3.106471 3.538345 23 O 2.684228 4.297734 3.112417 5.584204 2.503660 16 17 18 19 20 16 H 0.000000 17 C 2.233466 0.000000 18 H 2.692151 1.092429 0.000000 19 C 2.247281 2.329644 3.347838 0.000000 20 C 3.342471 1.487230 2.248909 2.279406 0.000000 21 O 3.339432 2.359597 3.344337 1.409402 1.409687 22 O 4.528397 2.502710 2.931743 3.406000 1.220435 23 O 2.931317 3.538492 4.535428 1.220582 3.406810 21 22 23 21 O 0.000000 22 O 2.233351 0.000000 23 O 2.234206 4.437108 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 2.297172 -0.732848 -0.650653 2 6 0 1.356918 -1.363277 0.159601 3 6 0 1.385835 1.346776 0.107966 4 6 0 2.312308 0.663850 -0.679733 5 1 0 2.900237 -1.310382 -1.366002 6 1 0 2.925023 1.198249 -1.419810 7 6 0 0.953610 -0.740102 1.450454 8 1 0 -0.067199 -1.100711 1.752920 9 1 0 1.666017 -1.110775 2.239960 10 6 0 0.984453 0.781623 1.426577 11 1 0 -0.013393 1.193169 1.739578 12 1 0 1.730127 1.146479 2.187737 13 1 0 1.240505 2.432608 -0.014584 14 1 0 1.184221 -2.448658 0.074835 15 6 0 -0.287024 0.697547 -1.102693 16 1 0 0.066344 1.330829 -1.920246 17 6 0 -0.298366 -0.711987 -1.094258 18 1 0 0.063017 -1.361202 -1.895085 19 6 0 -1.414363 1.145929 -0.239893 20 6 0 -1.436466 -1.133364 -0.234593 21 8 0 -2.076305 0.013966 0.276736 22 8 0 -1.912685 -2.206304 0.099286 23 8 0 -1.863429 2.230527 0.094484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202996 0.8804743 0.6752389 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5506069518 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=899243. SCF Done: E(RAM1) = -0.503968414418E-01 A.U. after 14 cycles Convg = 0.4686D-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 -0.001895834 0.000467856 0.000584565 2 6 0.001535428 -0.000822023 -0.000278042 3 6 -0.000547271 -0.000038157 -0.000046636 4 6 0.000024361 0.000145516 -0.000170502 5 1 -0.000049173 0.000037891 0.000152711 6 1 0.000040305 0.000033218 0.000023267 7 6 0.000292866 0.000223334 -0.000316219 8 1 0.000006433 0.000098645 -0.000096466 9 1 0.000000585 -0.000066442 0.000027075 10 6 0.000082917 -0.000126999 -0.000135821 11 1 0.000076858 -0.000074950 0.000120545 12 1 0.000043515 0.000136382 0.000005206 13 1 0.000035630 -0.000056730 -0.000019752 14 1 0.000069903 -0.000050696 -0.000058668 15 6 0.000125087 0.000537635 0.000478743 16 1 -0.000181227 -0.000053258 -0.000162026 17 6 -0.000206936 -0.000195991 0.000181642 18 1 0.000170984 -0.000080241 0.000027204 19 6 0.000004113 0.000139306 -0.000161703 20 6 0.000223336 -0.000100357 0.000002821 21 8 0.000083048 0.000315539 -0.000037326 22 8 0.000049857 -0.000308679 -0.000184060 23 8 0.000015215 -0.000160799 0.000063441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895834 RMS 0.000363857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001955972 RMS 0.000188431 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 45 46 47 48 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 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07715 0.00164 0.00422 0.00806 0.00824 Eigenvalues --- 0.01094 0.01285 0.01439 0.01793 0.02023 Eigenvalues --- 0.02613 0.02693 0.02918 0.03034 0.03373 Eigenvalues --- 0.03523 0.03582 0.03691 0.03790 0.03865 Eigenvalues --- 0.04141 0.04227 0.04555 0.04619 0.06219 Eigenvalues --- 0.06472 0.06616 0.06851 0.07419 0.08428 Eigenvalues --- 0.09022 0.09655 0.10084 0.10484 0.11952 Eigenvalues --- 0.13193 0.13797 0.15364 0.16491 0.22644 Eigenvalues --- 0.27821 0.30182 0.31586 0.33248 0.34430 Eigenvalues --- 0.35639 0.38563 0.39456 0.39790 0.39904 Eigenvalues --- 0.40149 0.40398 0.40611 0.40755 0.41001 Eigenvalues --- 0.44595 0.45104 0.47528 0.49223 0.52886 Eigenvalues --- 0.67889 0.96404 0.97210 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 0.58783 0.54915 -0.14899 -0.13745 0.13515 D4 D82 D73 D30 D1 1 0.12472 -0.12339 0.12151 -0.11816 0.11670 RFO step: Lambda0=4.500910269D-09 Lambda=-4.56418728D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01213237 RMS(Int)= 0.00006066 Iteration 2 RMS(Cart)= 0.00007745 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63075 0.00196 0.00000 0.00422 0.00423 2.63498 R2 2.64010 0.00003 0.00000 -0.00059 -0.00057 2.63953 R3 2.07780 0.00008 0.00000 -0.00008 -0.00008 2.07773 R4 2.81392 0.00044 0.00000 0.00126 0.00125 2.81517 R5 2.08304 0.00006 0.00000 -0.00009 -0.00009 2.08295 R6 4.11262 0.00006 0.00000 -0.01157 -0.01158 4.10104 R7 2.63562 0.00000 0.00000 -0.00062 -0.00061 2.63501 R8 2.81515 0.00027 0.00000 0.00005 0.00005 2.81519 R9 2.08314 -0.00006 0.00000 -0.00020 -0.00020 2.08293 R10 4.09057 0.00029 0.00000 0.01108 0.01108 4.10165 R11 2.07760 -0.00001 0.00000 0.00013 0.00013 2.07773 R12 2.12422 0.00000 0.00000 -0.00013 -0.00013 2.12409 R13 2.12814 0.00001 0.00000 0.00000 0.00000 2.12814 R14 2.87659 0.00002 0.00000 -0.00024 -0.00026 2.87633 R15 2.12377 0.00001 0.00000 0.00030 0.00030 2.12407 R16 2.12837 -0.00001 0.00000 -0.00022 -0.00022 2.12815 R17 2.06518 -0.00001 0.00000 -0.00051 -0.00051 2.06467 R18 2.66377 0.00044 0.00000 0.00098 0.00097 2.66474 R19 2.81332 0.00012 0.00000 -0.00107 -0.00107 2.81226 R20 2.06439 0.00001 0.00000 0.00029 0.00029 2.06468 R21 2.81046 0.00032 0.00000 0.00187 0.00186 2.81232 R22 2.66338 0.00008 0.00000 0.00042 0.00042 2.66380 R23 2.30657 -0.00017 0.00000 -0.00009 -0.00009 2.30648 R24 2.66392 0.00030 0.00000 -0.00023 -0.00023 2.66370 R25 2.30629 0.00028 0.00000 0.00015 0.00015 2.30644 A1 2.06253 -0.00031 0.00000 -0.00099 -0.00101 2.06152 A2 2.10743 0.00023 0.00000 0.00036 0.00037 2.10780 A3 2.10091 0.00007 0.00000 0.00036 0.00037 2.10127 A4 2.09205 -0.00014 0.00000 -0.00302 -0.00304 2.08900 A5 2.10245 0.00014 0.00000 0.00038 0.00038 2.10283 A6 1.61367 0.00004 0.00000 0.00488 0.00487 1.61854 A7 2.02229 0.00001 0.00000 -0.00029 -0.00029 2.02199 A8 1.73980 -0.00007 0.00000 0.00217 0.00216 1.74197 A9 1.70238 -0.00001 0.00000 0.00047 0.00048 1.70286 A10 2.08648 0.00015 0.00000 0.00252 0.00250 2.08898 A11 2.10262 -0.00011 0.00000 0.00009 0.00010 2.10272 A12 1.62145 0.00019 0.00000 -0.00297 -0.00298 1.61846 A13 2.02258 -0.00003 0.00000 -0.00034 -0.00034 2.02223 A14 1.74472 -0.00021 0.00000 -0.00286 -0.00287 1.74185 A15 1.70255 0.00000 0.00000 0.00021 0.00023 1.70277 A16 2.06073 0.00017 0.00000 0.00082 0.00080 2.06153 A17 2.10133 -0.00005 0.00000 -0.00012 -0.00012 2.10121 A18 2.10875 -0.00012 0.00000 -0.00091 -0.00090 2.10785 A19 1.92300 0.00007 0.00000 0.00114 0.00116 1.92415 A20 1.87408 0.00002 0.00000 -0.00111 -0.00109 1.87299 A21 1.98153 -0.00008 0.00000 -0.00017 -0.00022 1.98130 A22 1.85485 -0.00002 0.00000 0.00022 0.00021 1.85505 A23 1.92124 -0.00003 0.00000 -0.00095 -0.00094 1.92030 A24 1.90416 0.00004 0.00000 0.00090 0.00093 1.90508 A25 1.98078 0.00021 0.00000 0.00053 0.00047 1.98125 A26 1.92498 -0.00001 0.00000 -0.00082 -0.00080 1.92418 A27 1.87226 -0.00015 0.00000 0.00070 0.00072 1.87297 A28 1.92167 -0.00016 0.00000 -0.00137 -0.00136 1.92031 A29 1.90356 0.00005 0.00000 0.00149 0.00151 1.90507 A30 1.85562 0.00004 0.00000 -0.00050 -0.00051 1.85511 A31 1.56551 -0.00006 0.00000 -0.00158 -0.00155 1.56396 A32 1.87841 0.00000 0.00000 -0.00314 -0.00319 1.87521 A33 1.74238 0.00001 0.00000 -0.00424 -0.00421 1.73816 A34 2.19756 0.00007 0.00000 0.00115 0.00113 2.19869 A35 2.09888 0.00006 0.00000 0.00286 0.00284 2.10173 A36 1.86670 -0.00009 0.00000 0.00060 0.00060 1.86730 A37 1.87190 0.00002 0.00000 0.00330 0.00324 1.87515 A38 1.56369 0.00003 0.00000 0.00086 0.00088 1.56457 A39 1.73577 -0.00014 0.00000 0.00260 0.00262 1.73839 A40 2.19840 0.00004 0.00000 0.00033 0.00032 2.19872 A41 1.86809 0.00004 0.00000 -0.00093 -0.00093 1.86716 A42 2.10425 -0.00005 0.00000 -0.00282 -0.00282 2.10142 A43 1.90307 0.00011 0.00000 0.00023 0.00023 1.90330 A44 2.35321 -0.00001 0.00000 0.00040 0.00040 2.35360 A45 2.02691 -0.00009 0.00000 -0.00063 -0.00063 2.02628 A46 1.90329 -0.00012 0.00000 0.00010 0.00009 1.90338 A47 2.35438 -0.00005 0.00000 -0.00080 -0.00080 2.35358 A48 2.02549 0.00017 0.00000 0.00072 0.00073 2.02622 A49 1.88341 0.00007 0.00000 0.00008 0.00008 1.88349 D1 -0.59628 0.00004 0.00000 -0.00338 -0.00337 -0.59966 D2 2.94440 0.00000 0.00000 0.00510 0.00510 2.94950 D3 1.19507 -0.00004 0.00000 0.00154 0.00152 1.19659 D4 2.71268 0.00010 0.00000 -0.00160 -0.00159 2.71109 D5 -0.02982 0.00006 0.00000 0.00688 0.00689 -0.02294 D6 -1.77915 0.00002 0.00000 0.00332 0.00331 -1.77585 D7 0.00272 0.00001 0.00000 -0.00284 -0.00283 -0.00011 D8 -2.97187 0.00005 0.00000 -0.00131 -0.00130 -2.97317 D9 2.97760 -0.00004 0.00000 -0.00461 -0.00461 2.97299 D10 0.00301 0.00000 0.00000 -0.00308 -0.00308 -0.00007 D11 2.72229 -0.00009 0.00000 0.01507 0.01506 2.73735 D12 -1.54797 -0.00007 0.00000 0.01531 0.01530 -1.53267 D13 0.55831 -0.00005 0.00000 0.01557 0.01557 0.57388 D14 -0.80073 -0.00003 0.00000 0.00715 0.00715 -0.79358 D15 1.21220 0.00000 0.00000 0.00738 0.00739 1.21959 D16 -2.96471 0.00002 0.00000 0.00765 0.00766 -2.95705 D17 1.00283 -0.00007 0.00000 0.00877 0.00878 1.01161 D18 3.01575 -0.00004 0.00000 0.00901 0.00903 3.02478 D19 -1.16116 -0.00002 0.00000 0.00927 0.00930 -1.15186 D20 -1.05035 0.00012 0.00000 0.01414 0.01416 -1.03619 D21 1.17989 0.00018 0.00000 0.01560 0.01560 1.19550 D22 -2.99226 0.00013 0.00000 0.01313 0.01314 -2.97912 D23 1.05906 -0.00002 0.00000 0.01247 0.01248 1.07154 D24 -2.99388 0.00004 0.00000 0.01393 0.01393 -2.97996 D25 -0.88286 -0.00001 0.00000 0.01146 0.01146 -0.87139 D26 3.11808 -0.00003 0.00000 0.01282 0.01283 3.13090 D27 -0.93487 0.00003 0.00000 0.01427 0.01427 -0.92060 D28 1.17616 -0.00002 0.00000 0.01180 0.01180 1.18797 D29 0.60203 -0.00002 0.00000 -0.00218 -0.00219 0.59984 D30 -2.70731 -0.00005 0.00000 -0.00364 -0.00364 -2.71095 D31 -2.95296 0.00000 0.00000 0.00400 0.00400 -2.94896 D32 0.02089 -0.00003 0.00000 0.00254 0.00254 0.02343 D33 -1.19869 0.00009 0.00000 0.00245 0.00247 -1.19622 D34 1.77516 0.00006 0.00000 0.00100 0.00101 1.77617 D35 -0.58829 -0.00008 0.00000 0.01433 0.01433 -0.57396 D36 -2.75382 -0.00002 0.00000 0.01638 0.01640 -2.73742 D37 1.51551 0.00001 0.00000 0.01702 0.01702 1.53253 D38 2.94834 -0.00008 0.00000 0.00837 0.00836 2.95670 D39 0.78282 -0.00001 0.00000 0.01042 0.01042 0.79324 D40 -1.23104 0.00002 0.00000 0.01105 0.01105 -1.21999 D41 1.14186 0.00005 0.00000 0.00978 0.00975 1.15161 D42 -1.02367 0.00011 0.00000 0.01183 0.01181 -1.01185 D43 -3.03753 0.00015 0.00000 0.01246 0.01244 -3.02509 D44 -1.20922 0.00012 0.00000 0.01390 0.01389 -1.19534 D45 1.02237 0.00017 0.00000 0.01375 0.01373 1.03610 D46 2.96742 0.00007 0.00000 0.01170 0.01169 2.97911 D47 2.96771 -0.00004 0.00000 0.01247 0.01247 2.98018 D48 -1.08388 0.00001 0.00000 0.01232 0.01231 -1.07157 D49 0.86117 -0.00009 0.00000 0.01027 0.01027 0.87144 D50 0.90716 0.00004 0.00000 0.01346 0.01346 0.92062 D51 3.13875 0.00009 0.00000 0.01332 0.01331 -3.13113 D52 -1.19939 -0.00001 0.00000 0.01127 0.01127 -1.18812 D53 0.02016 -0.00007 0.00000 -0.02014 -0.02014 0.00002 D54 2.18748 -0.00005 0.00000 -0.02189 -0.02190 2.16558 D55 -2.06587 -0.00006 0.00000 -0.02241 -0.02241 -2.08828 D56 -2.14477 -0.00008 0.00000 -0.02078 -0.02077 -2.16554 D57 0.02255 -0.00006 0.00000 -0.02253 -0.02253 0.00002 D58 2.05238 -0.00007 0.00000 -0.02305 -0.02304 2.02934 D59 2.10941 -0.00006 0.00000 -0.02102 -0.02102 2.08839 D60 -2.00646 -0.00004 0.00000 -0.02277 -0.02278 -2.02924 D61 0.02338 -0.00005 0.00000 -0.02329 -0.02329 0.00009 D62 0.01579 0.00006 0.00000 -0.01576 -0.01576 0.00003 D63 -1.77282 -0.00002 0.00000 -0.01973 -0.01972 -1.79254 D64 1.86517 -0.00007 0.00000 -0.01188 -0.01187 1.85330 D65 1.81170 0.00002 0.00000 -0.01985 -0.01987 1.79183 D66 0.02309 -0.00007 0.00000 -0.02382 -0.02383 -0.00074 D67 -2.62210 -0.00012 0.00000 -0.01597 -0.01598 -2.63808 D68 -1.84311 0.00010 0.00000 -0.00995 -0.00996 -1.85307 D69 2.65146 0.00001 0.00000 -0.01392 -0.01392 2.63755 D70 0.00627 -0.00004 0.00000 -0.00607 -0.00607 0.00020 D71 -1.94809 0.00004 0.00000 0.00861 0.00865 -1.93944 D72 1.19608 0.00002 0.00000 0.00861 0.00864 1.20471 D73 2.66928 0.00010 0.00000 0.01237 0.01238 2.68166 D74 -0.46974 0.00007 0.00000 0.01236 0.01236 -0.45737 D75 0.00611 0.00002 0.00000 0.00369 0.00368 0.00980 D76 -3.13291 0.00000 0.00000 0.00368 0.00367 -3.12924 D77 1.92822 0.00004 0.00000 0.01090 0.01086 1.93907 D78 -1.22044 0.00010 0.00000 0.01463 0.01459 -1.20584 D79 -0.01671 0.00006 0.00000 0.00656 0.00657 -0.01014 D80 3.11783 0.00012 0.00000 0.01029 0.01031 3.12813 D81 -2.69410 -0.00002 0.00000 0.01287 0.01286 -2.68124 D82 0.44043 0.00004 0.00000 0.01660 0.01660 0.45703 D83 -0.01658 0.00002 0.00000 0.00043 0.00044 -0.01614 D84 3.12298 0.00003 0.00000 0.00044 0.00046 3.12344 D85 0.02050 -0.00005 0.00000 -0.00423 -0.00424 0.01626 D86 -3.11552 -0.00010 0.00000 -0.00716 -0.00718 -3.12271 Item Value Threshold Converged? Maximum Force 0.001956 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.060723 0.001800 NO RMS Displacement 0.012132 0.001200 NO Predicted change in Energy=-2.315095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479837 1.405878 0.742319 2 6 0 -0.230549 1.041622 0.241458 3 6 0 -0.958665 3.648446 0.086320 4 6 0 -1.855010 2.748951 0.662327 5 1 0 -2.081009 0.694201 1.326252 6 1 0 -2.755063 3.106977 1.182514 7 6 0 0.318271 1.742069 -0.953302 8 1 0 1.438563 1.653361 -0.975693 9 1 0 -0.059891 1.197974 -1.863906 10 6 0 -0.090524 3.205644 -1.040432 11 1 0 0.823003 3.857138 -1.106906 12 1 0 -0.667233 3.372085 -1.993298 13 1 0 -1.129209 4.734651 0.163825 14 1 0 0.182096 0.039558 0.442819 15 6 0 0.446022 3.461838 1.730431 16 1 0 -0.265371 3.969639 2.386006 17 6 0 0.824641 2.105894 1.811036 18 1 0 0.458409 1.379490 2.540386 19 6 0 1.601348 4.202396 1.154686 20 6 0 2.213597 2.010481 1.285218 21 8 0 2.643923 3.292270 0.886827 22 8 0 3.017467 1.104149 1.136865 23 8 0 1.825347 5.370813 0.882044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394370 0.000000 3 C 2.393965 2.711042 0.000000 4 C 1.396782 2.393946 1.394385 0.000000 5 H 1.099486 2.172944 3.394798 2.171145 0.000000 6 H 2.171108 3.394768 2.172988 1.099488 2.509283 7 C 2.494262 1.489724 2.519057 2.889155 3.471446 8 H 3.395566 2.154440 3.294683 3.838104 4.313505 9 H 2.975211 2.118048 3.258218 3.465521 3.809962 10 C 2.889212 2.519094 1.489735 2.494266 3.983788 11 H 3.838149 3.294721 2.154456 3.395588 4.935354 12 H 3.465530 3.258203 2.118045 2.975139 4.493244 13 H 3.396811 3.801589 1.102241 2.172164 4.310731 14 H 2.172223 1.102250 3.801644 3.396880 2.516080 15 C 2.985343 2.920999 2.170499 2.635109 3.769491 16 H 3.278644 3.629543 2.423299 2.643501 3.892058 17 C 2.634919 2.170179 2.921351 2.985562 3.266603 18 H 2.643963 2.423611 3.630248 3.279396 2.896962 19 C 4.181418 3.765677 2.828769 3.781709 5.088872 20 C 3.781764 2.828776 3.766103 4.181733 4.491984 21 O 4.537042 3.707358 3.707602 4.537178 5.409994 22 O 4.524649 3.369758 4.835981 5.164454 5.118436 23 O 5.163766 4.835179 3.369042 4.524098 6.109635 6 7 8 9 10 6 H 0.000000 7 C 3.983725 0.000000 8 H 4.935317 1.124022 0.000000 9 H 4.493209 1.126164 1.800462 0.000000 10 C 3.471454 1.522090 2.179881 2.170204 0.000000 11 H 4.313554 2.179878 2.291891 2.902362 1.124009 12 H 3.809869 2.170199 2.902397 2.261055 1.126166 13 H 2.516039 3.506953 4.169689 4.214644 2.206120 14 H 4.310813 2.205955 2.489025 2.592579 3.506915 15 C 3.266969 3.190039 3.402768 4.277883 2.833936 16 H 2.896747 4.056314 4.423749 5.078002 3.514930 17 C 3.769812 2.833786 2.889212 3.887404 3.190273 18 H 3.892869 3.515246 3.660398 4.438397 4.056897 19 C 4.492108 3.484696 3.326048 4.571451 2.945248 20 C 5.089247 2.945382 2.416595 3.968110 3.485116 21 O 5.410251 3.346320 2.758242 4.388988 3.346495 22 O 6.110279 3.472952 2.693970 4.299251 4.337800 23 O 5.118143 4.336768 4.173756 5.339190 3.471949 11 12 13 14 15 11 H 0.000000 12 H 1.800492 0.000000 13 H 2.489161 2.592911 0.000000 14 H 4.169692 4.214471 4.882751 0.000000 15 C 2.889439 3.887614 2.560402 3.666007 0.000000 16 H 3.660280 4.438115 2.503907 4.407010 1.092575 17 C 3.403123 4.278070 3.666224 2.560201 1.410118 18 H 4.424297 5.078562 4.407457 2.504307 2.234358 19 C 2.416572 3.968082 2.953141 4.455362 1.488182 20 C 3.326583 4.571850 4.455668 2.953163 2.330016 21 O 2.758586 4.389219 4.103623 4.103397 2.360337 22 O 4.174821 5.340269 5.596631 3.107150 3.538834 23 O 2.692922 4.298308 3.106435 5.596023 2.503294 16 17 18 19 20 16 H 0.000000 17 C 2.234337 0.000000 18 H 2.693801 1.092584 0.000000 19 C 2.248324 2.330105 3.345933 0.000000 20 C 3.345940 1.488216 2.248172 2.279557 0.000000 21 O 3.342208 2.360389 3.342073 1.409624 1.409567 22 O 4.533035 2.503295 2.931630 3.406589 1.220514 23 O 2.931943 3.538946 4.533131 1.220536 3.406629 21 22 23 21 O 0.000000 22 O 2.233815 0.000000 23 O 2.233928 4.437399 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 2.306292 -0.699249 -0.663492 2 6 0 1.370149 -1.355839 0.134501 3 6 0 1.371155 1.355203 0.133888 4 6 0 2.306859 0.697533 -0.663756 5 1 0 2.914366 -1.255913 -1.390980 6 1 0 2.915462 1.253369 -1.391440 7 6 0 0.965820 -0.760903 1.439050 8 1 0 -0.045051 -1.145356 1.745252 9 1 0 1.692808 -1.130503 2.215664 10 6 0 0.966394 0.761186 1.438733 11 1 0 -0.044167 1.146534 1.744788 12 1 0 1.693730 1.130552 2.215136 13 1 0 1.212782 2.441057 0.030084 14 1 0 1.211157 -2.441694 0.031574 15 6 0 -0.291893 0.704762 -1.099913 16 1 0 0.066723 1.346272 -1.908355 17 6 0 -0.292290 -0.705357 -1.099535 18 1 0 0.065366 -1.347528 -1.907890 19 6 0 -1.424720 1.140121 -0.238606 20 6 0 -1.425608 -1.139435 -0.238169 21 8 0 -2.077306 0.000660 0.274034 22 8 0 -1.887223 -2.218088 0.098096 23 8 0 -1.884988 2.219311 0.097865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201226 0.8808023 0.6753905 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5578012837 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=899243. SCF Done: E(RAM1) = -0.504197975144E-01 A.U. after 14 cycles Convg = 0.7989D-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 -0.000038693 0.000038931 0.000009004 2 6 0.000012630 -0.000016373 0.000015418 3 6 -0.000016566 -0.000019452 0.000019198 4 6 0.000004938 -0.000041896 0.000023256 5 1 -0.000003320 -0.000001317 -0.000003546 6 1 0.000001710 0.000005566 -0.000002196 7 6 0.000024640 0.000020605 -0.000029764 8 1 -0.000000777 0.000001480 0.000002865 9 1 0.000002800 -0.000003779 -0.000003787 10 6 0.000012018 -0.000005998 -0.000007530 11 1 0.000002461 0.000003794 -0.000000105 12 1 0.000003693 0.000007654 -0.000003541 13 1 0.000012378 0.000005544 -0.000003424 14 1 0.000004161 0.000001827 0.000016749 15 6 -0.000032639 0.000020099 -0.000014055 16 1 0.000014118 0.000011381 0.000006939 17 6 0.000022285 -0.000003174 -0.000007475 18 1 -0.000010337 -0.000006348 -0.000010635 19 6 -0.000028027 0.000016144 -0.000025325 20 6 -0.000013897 -0.000022738 0.000029642 21 8 0.000003798 0.000044126 -0.000008719 22 8 0.000022231 -0.000061578 -0.000016772 23 8 0.000000396 0.000005505 0.000013801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061578 RMS 0.000018233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062408 RMS 0.000011175 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 45 46 47 48 49 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07687 0.00156 0.00420 0.00801 0.00858 Eigenvalues --- 0.01109 0.01263 0.01459 0.01796 0.02015 Eigenvalues --- 0.02606 0.02676 0.02890 0.03051 0.03394 Eigenvalues --- 0.03526 0.03583 0.03691 0.03785 0.03862 Eigenvalues --- 0.04137 0.04249 0.04562 0.04608 0.06179 Eigenvalues --- 0.06475 0.06613 0.06846 0.07417 0.08402 Eigenvalues --- 0.08970 0.09652 0.10080 0.10478 0.11966 Eigenvalues --- 0.13120 0.13754 0.15361 0.16478 0.22690 Eigenvalues --- 0.27849 0.30223 0.31588 0.33239 0.34527 Eigenvalues --- 0.35702 0.38568 0.39488 0.39807 0.39904 Eigenvalues --- 0.40149 0.40400 0.40611 0.40758 0.40997 Eigenvalues --- 0.44657 0.45173 0.47752 0.49268 0.52906 Eigenvalues --- 0.67909 0.96446 0.97223 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 -0.58413 -0.54955 0.14882 0.13871 -0.13767 D4 D73 D82 D1 D30 1 -0.12580 -0.12115 0.12030 -0.11872 0.11639 RFO step: Lambda0=8.199702139D-09 Lambda=-1.22259914D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019455 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00004 0.00000 0.00002 0.00002 2.63499 R2 2.63953 -0.00003 0.00000 -0.00004 -0.00004 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81517 0.00004 0.00000 0.00009 0.00009 2.81526 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10104 -0.00003 0.00000 0.00035 0.00035 4.10139 R7 2.63501 0.00001 0.00000 0.00002 0.00002 2.63503 R8 2.81519 0.00002 0.00000 0.00005 0.00005 2.81524 R9 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R10 4.10165 -0.00002 0.00000 -0.00026 -0.00026 4.10139 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R13 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.87633 0.00000 0.00000 -0.00003 -0.00003 2.87631 R15 2.12407 0.00000 0.00000 0.00002 0.00002 2.12408 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R18 2.66474 0.00002 0.00000 0.00000 0.00000 2.66474 R19 2.81226 -0.00001 0.00000 0.00001 0.00001 2.81226 R20 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R21 2.81232 0.00000 0.00000 -0.00006 -0.00006 2.81226 R22 2.66380 0.00002 0.00000 0.00004 0.00004 2.66384 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66370 0.00006 0.00000 0.00020 0.00020 2.66389 R25 2.30644 0.00006 0.00000 0.00006 0.00006 2.30650 A1 2.06152 0.00000 0.00000 0.00001 0.00001 2.06154 A2 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A4 2.08900 0.00000 0.00000 0.00006 0.00006 2.08906 A5 2.10283 0.00000 0.00000 -0.00007 -0.00007 2.10276 A6 1.61854 0.00001 0.00000 -0.00002 -0.00002 1.61852 A7 2.02199 0.00000 0.00000 0.00013 0.00013 2.02212 A8 1.74197 -0.00001 0.00000 -0.00011 -0.00011 1.74185 A9 1.70286 -0.00001 0.00000 -0.00017 -0.00017 1.70269 A10 2.08898 0.00001 0.00000 0.00010 0.00010 2.08908 A11 2.10272 0.00000 0.00000 0.00015 0.00015 2.10286 A12 1.61846 0.00001 0.00000 0.00003 0.00003 1.61849 A13 2.02223 -0.00001 0.00000 -0.00022 -0.00022 2.02201 A14 1.74185 -0.00001 0.00000 0.00005 0.00005 1.74191 A15 1.70277 0.00000 0.00000 -0.00012 -0.00012 1.70265 A16 2.06153 0.00000 0.00000 -0.00005 -0.00005 2.06148 A17 2.10121 0.00000 0.00000 0.00009 0.00009 2.10130 A18 2.10785 -0.00001 0.00000 -0.00004 -0.00004 2.10781 A19 1.92415 0.00000 0.00000 0.00003 0.00003 1.92419 A20 1.87299 0.00000 0.00000 -0.00001 -0.00001 1.87298 A21 1.98130 -0.00001 0.00000 -0.00006 -0.00006 1.98125 A22 1.85505 0.00000 0.00000 -0.00005 -0.00005 1.85501 A23 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A24 1.90508 0.00000 0.00000 0.00008 0.00008 1.90516 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92418 0.00000 0.00000 -0.00003 -0.00003 1.92414 A27 1.87297 0.00000 0.00000 0.00000 0.00000 1.87298 A28 1.92031 0.00000 0.00000 0.00003 0.00003 1.92033 A29 1.90507 0.00000 0.00000 0.00006 0.00006 1.90513 A30 1.85511 0.00000 0.00000 -0.00006 -0.00006 1.85505 A31 1.56396 0.00001 0.00000 0.00025 0.00025 1.56421 A32 1.87521 -0.00001 0.00000 -0.00006 -0.00006 1.87516 A33 1.73816 -0.00001 0.00000 -0.00006 -0.00006 1.73810 A34 2.19869 0.00000 0.00000 0.00014 0.00014 2.19884 A35 2.10173 -0.00001 0.00000 -0.00021 -0.00021 2.10151 A36 1.86730 0.00001 0.00000 -0.00002 -0.00002 1.86728 A37 1.87515 0.00000 0.00000 0.00002 0.00002 1.87516 A38 1.56457 0.00000 0.00000 -0.00034 -0.00034 1.56423 A39 1.73839 -0.00001 0.00000 -0.00015 -0.00015 1.73824 A40 2.19872 -0.00001 0.00000 -0.00001 -0.00001 2.19871 A41 1.86716 0.00001 0.00000 0.00011 0.00011 1.86727 A42 2.10142 0.00000 0.00000 0.00015 0.00015 2.10157 A43 1.90330 -0.00001 0.00000 -0.00001 -0.00001 1.90328 A44 2.35360 0.00000 0.00000 -0.00004 -0.00004 2.35357 A45 2.02628 0.00001 0.00000 0.00005 0.00005 2.02633 A46 1.90338 -0.00003 0.00000 -0.00011 -0.00011 1.90327 A47 2.35358 -0.00001 0.00000 -0.00004 -0.00004 2.35354 A48 2.02622 0.00004 0.00000 0.00015 0.00015 2.02636 A49 1.88349 0.00001 0.00000 0.00003 0.00003 1.88352 D1 -0.59966 0.00000 0.00000 -0.00003 -0.00003 -0.59969 D2 2.94950 -0.00001 0.00000 -0.00039 -0.00039 2.94911 D3 1.19659 0.00000 0.00000 -0.00017 -0.00017 1.19643 D4 2.71109 0.00000 0.00000 0.00000 0.00000 2.71109 D5 -0.02294 -0.00001 0.00000 -0.00036 -0.00036 -0.02329 D6 -1.77585 0.00000 0.00000 -0.00013 -0.00013 -1.77598 D7 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00002 D8 -2.97317 0.00000 0.00000 0.00017 0.00017 -2.97300 D9 2.97299 0.00000 0.00000 0.00006 0.00006 2.97305 D10 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00006 D11 2.73735 0.00000 0.00000 -0.00002 -0.00002 2.73733 D12 -1.53267 0.00000 0.00000 -0.00007 -0.00007 -1.53273 D13 0.57388 0.00000 0.00000 -0.00001 -0.00001 0.57387 D14 -0.79358 0.00000 0.00000 0.00028 0.00028 -0.79330 D15 1.21959 0.00000 0.00000 0.00023 0.00023 1.21982 D16 -2.95705 0.00000 0.00000 0.00029 0.00029 -2.95676 D17 1.01161 -0.00001 0.00000 0.00006 0.00006 1.01167 D18 3.02478 -0.00001 0.00000 0.00001 0.00001 3.02479 D19 -1.15186 -0.00001 0.00000 0.00007 0.00007 -1.15179 D20 -1.03619 0.00001 0.00000 0.00012 0.00012 -1.03607 D21 1.19550 0.00000 0.00000 -0.00001 -0.00001 1.19548 D22 -2.97912 -0.00001 0.00000 0.00006 0.00006 -2.97907 D23 1.07154 0.00001 0.00000 0.00016 0.00016 1.07170 D24 -2.97996 0.00000 0.00000 0.00003 0.00003 -2.97993 D25 -0.87139 0.00000 0.00000 0.00010 0.00010 -0.87130 D26 3.13090 0.00001 0.00000 0.00022 0.00022 3.13112 D27 -0.92060 0.00000 0.00000 0.00008 0.00008 -0.92051 D28 1.18797 0.00000 0.00000 0.00016 0.00016 1.18813 D29 0.59984 0.00000 0.00000 -0.00012 -0.00012 0.59972 D30 -2.71095 0.00000 0.00000 -0.00018 -0.00018 -2.71113 D31 -2.94896 0.00000 0.00000 -0.00011 -0.00011 -2.94907 D32 0.02343 0.00000 0.00000 -0.00017 -0.00017 0.02326 D33 -1.19622 0.00000 0.00000 -0.00022 -0.00022 -1.19644 D34 1.77617 0.00000 0.00000 -0.00028 -0.00028 1.77589 D35 -0.57396 0.00000 0.00000 0.00007 0.00007 -0.57389 D36 -2.73742 0.00000 0.00000 0.00006 0.00006 -2.73735 D37 1.53253 0.00000 0.00000 0.00015 0.00015 1.53268 D38 2.95670 0.00000 0.00000 -0.00002 -0.00002 2.95669 D39 0.79324 0.00000 0.00000 -0.00003 -0.00003 0.79322 D40 -1.21999 0.00000 0.00000 0.00006 0.00006 -1.21993 D41 1.15161 0.00001 0.00000 0.00016 0.00016 1.15177 D42 -1.01185 0.00001 0.00000 0.00015 0.00015 -1.01170 D43 -3.02509 0.00001 0.00000 0.00024 0.00024 -3.02485 D44 -1.19534 0.00000 0.00000 -0.00006 -0.00006 -1.19540 D45 1.03610 0.00000 0.00000 0.00018 0.00018 1.03628 D46 2.97911 0.00000 0.00000 0.00011 0.00011 2.97922 D47 2.98018 -0.00001 0.00000 -0.00018 -0.00018 2.98000 D48 -1.07157 -0.00001 0.00000 0.00006 0.00006 -1.07151 D49 0.87144 -0.00001 0.00000 0.00000 0.00000 0.87144 D50 0.92062 0.00000 0.00000 0.00007 0.00007 0.92069 D51 -3.13113 0.00000 0.00000 0.00031 0.00031 -3.13082 D52 -1.18812 0.00001 0.00000 0.00025 0.00025 -1.18787 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 2.16558 0.00000 0.00000 -0.00005 -0.00005 2.16554 D55 -2.08828 0.00000 0.00000 -0.00007 -0.00007 -2.08835 D56 -2.16554 0.00000 0.00000 -0.00003 -0.00003 -2.16557 D57 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D58 2.02934 0.00000 0.00000 -0.00007 -0.00007 2.02927 D59 2.08839 0.00000 0.00000 -0.00002 -0.00002 2.08836 D60 -2.02924 0.00000 0.00000 -0.00004 -0.00004 -2.02928 D61 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D62 0.00003 0.00000 0.00000 -0.00014 -0.00014 -0.00011 D63 -1.79254 0.00000 0.00000 0.00030 0.00030 -1.79224 D64 1.85330 -0.00001 0.00000 -0.00025 -0.00025 1.85305 D65 1.79183 0.00001 0.00000 0.00022 0.00022 1.79205 D66 -0.00074 0.00001 0.00000 0.00065 0.00065 -0.00008 D67 -2.63808 0.00000 0.00000 0.00010 0.00010 -2.63798 D68 -1.85307 0.00001 0.00000 -0.00003 -0.00003 -1.85311 D69 2.63755 0.00001 0.00000 0.00040 0.00040 2.63795 D70 0.00020 0.00000 0.00000 -0.00015 -0.00015 0.00005 D71 -1.93944 0.00001 0.00000 0.00016 0.00016 -1.93928 D72 1.20471 0.00001 0.00000 0.00052 0.00052 1.20523 D73 2.68166 0.00000 0.00000 -0.00004 -0.00004 2.68162 D74 -0.45737 0.00001 0.00000 0.00032 0.00032 -0.45706 D75 0.00980 0.00000 0.00000 0.00007 0.00007 0.00987 D76 -3.12924 0.00000 0.00000 0.00043 0.00043 -3.12881 D77 1.93907 0.00000 0.00000 0.00018 0.00018 1.93925 D78 -1.20584 0.00001 0.00000 0.00057 0.00057 -1.20528 D79 -0.01014 0.00000 0.00000 0.00019 0.00019 -0.00995 D80 3.12813 0.00001 0.00000 0.00057 0.00057 3.12870 D81 -2.68124 -0.00001 0.00000 -0.00028 -0.00028 -2.68151 D82 0.45703 0.00000 0.00000 0.00011 0.00011 0.45714 D83 -0.01614 0.00000 0.00000 0.00005 0.00005 -0.01609 D84 3.12344 0.00000 0.00000 -0.00024 -0.00024 3.12320 D85 0.01626 0.00000 0.00000 -0.00014 -0.00014 0.01612 D86 -3.12271 -0.00001 0.00000 -0.00045 -0.00045 -3.12315 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-5.703070D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4897 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1702 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4897 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1705 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.124 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.124 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0001 ! ! R25 R(20,22) 1.2205 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 118.1166 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7681 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3941 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6911 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.483 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7357 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.8517 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.8074 -DE/DX = 0.0 ! ! A9 A(14,2,17) 97.5669 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6896 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.4769 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.7311 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.8655 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.8007 -DE/DX = 0.0 ! ! A15 A(13,3,15) 97.5617 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1171 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3905 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7709 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.2459 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.3144 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5204 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2867 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.0249 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1531 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5172 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.2472 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.3134 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.0255 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1526 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.29 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.6085 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.4418 -DE/DX = 0.0 ! ! A33 A(3,15,19) 99.5894 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9759 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4201 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9883 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.438 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.6433 -DE/DX = 0.0 ! ! A39 A(2,17,20) 99.6026 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9773 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9805 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.4026 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.0509 -DE/DX = 0.0 ! ! A44 A(15,19,23) 134.8516 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.0973 -DE/DX = 0.0 ! ! A46 A(17,20,21) 109.0557 -DE/DX = 0.0 ! ! A47 A(17,20,22) 134.8504 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.0936 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9159 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3578 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 168.994 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 68.5598 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 155.334 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3142 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -101.7484 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0064 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.35 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3395 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0041 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.8386 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -87.8154 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.8808 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.4687 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.8773 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.4265 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 57.9612 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.3072 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -65.9966 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -59.3694 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.4969 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -170.6912 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.3947 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -170.7391 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) -49.9272 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) 179.3875 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -52.7463 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) 68.0656 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.3685 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -155.3262 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -168.9628 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3425 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -68.5383 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 101.767 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.8855 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.8426 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.8075 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.4066 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.4495 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.9004 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 65.9822 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -57.9749 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.3249 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.4877 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 59.3643 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) 170.6905 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 170.7518 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3962 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) 49.93 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 52.7476 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) -179.4004 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) -68.0742 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.0788 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.6495 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.0766 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2726 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.6557 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2668 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0049 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0015 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -102.7051 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) 106.1862 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 102.6644 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0422 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.1509 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) -106.1732 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.1202 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0115 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) -111.1216 -DE/DX = 0.0 ! ! D72 D(3,15,19,23) 69.025 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 153.6478 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -26.2056 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 0.5612 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) -179.2921 -DE/DX = 0.0 ! ! D77 D(2,17,20,21) 111.1008 -DE/DX = 0.0 ! ! D78 D(2,17,20,22) -69.0897 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) -0.5808 -DE/DX = 0.0 ! ! D80 D(15,17,20,22) 179.2287 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) -153.6235 -DE/DX = 0.0 ! ! D82 D(18,17,20,22) 26.186 -DE/DX = 0.0 ! ! D83 D(15,19,21,20) -0.9245 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 178.9597 -DE/DX = 0.0 ! ! D85 D(17,20,21,19) 0.9318 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -178.9178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479837 1.405878 0.742319 2 6 0 -0.230549 1.041622 0.241458 3 6 0 -0.958665 3.648446 0.086320 4 6 0 -1.855010 2.748951 0.662327 5 1 0 -2.081009 0.694201 1.326252 6 1 0 -2.755063 3.106977 1.182514 7 6 0 0.318271 1.742069 -0.953302 8 1 0 1.438563 1.653361 -0.975693 9 1 0 -0.059891 1.197974 -1.863906 10 6 0 -0.090524 3.205644 -1.040432 11 1 0 0.823003 3.857138 -1.106906 12 1 0 -0.667233 3.372085 -1.993298 13 1 0 -1.129209 4.734651 0.163825 14 1 0 0.182096 0.039558 0.442819 15 6 0 0.446022 3.461838 1.730431 16 1 0 -0.265371 3.969639 2.386006 17 6 0 0.824641 2.105894 1.811036 18 1 0 0.458409 1.379490 2.540386 19 6 0 1.601348 4.202396 1.154686 20 6 0 2.213597 2.010481 1.285218 21 8 0 2.643923 3.292270 0.886827 22 8 0 3.017467 1.104149 1.136865 23 8 0 1.825347 5.370813 0.882044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394370 0.000000 3 C 2.393965 2.711042 0.000000 4 C 1.396782 2.393946 1.394385 0.000000 5 H 1.099486 2.172944 3.394798 2.171145 0.000000 6 H 2.171108 3.394768 2.172988 1.099488 2.509283 7 C 2.494262 1.489724 2.519057 2.889155 3.471446 8 H 3.395566 2.154440 3.294683 3.838104 4.313505 9 H 2.975211 2.118048 3.258218 3.465521 3.809962 10 C 2.889212 2.519094 1.489735 2.494266 3.983788 11 H 3.838149 3.294721 2.154456 3.395588 4.935354 12 H 3.465530 3.258203 2.118045 2.975139 4.493244 13 H 3.396811 3.801589 1.102241 2.172164 4.310731 14 H 2.172223 1.102250 3.801644 3.396880 2.516080 15 C 2.985343 2.920999 2.170499 2.635109 3.769491 16 H 3.278644 3.629543 2.423299 2.643501 3.892058 17 C 2.634919 2.170179 2.921351 2.985562 3.266603 18 H 2.643963 2.423611 3.630248 3.279396 2.896962 19 C 4.181418 3.765677 2.828769 3.781709 5.088872 20 C 3.781764 2.828776 3.766103 4.181733 4.491984 21 O 4.537042 3.707358 3.707602 4.537178 5.409994 22 O 4.524649 3.369758 4.835981 5.164454 5.118436 23 O 5.163766 4.835179 3.369042 4.524098 6.109635 6 7 8 9 10 6 H 0.000000 7 C 3.983725 0.000000 8 H 4.935317 1.124022 0.000000 9 H 4.493209 1.126164 1.800462 0.000000 10 C 3.471454 1.522090 2.179881 2.170204 0.000000 11 H 4.313554 2.179878 2.291891 2.902362 1.124009 12 H 3.809869 2.170199 2.902397 2.261055 1.126166 13 H 2.516039 3.506953 4.169689 4.214644 2.206120 14 H 4.310813 2.205955 2.489025 2.592579 3.506915 15 C 3.266969 3.190039 3.402768 4.277883 2.833936 16 H 2.896747 4.056314 4.423749 5.078002 3.514930 17 C 3.769812 2.833786 2.889212 3.887404 3.190273 18 H 3.892869 3.515246 3.660398 4.438397 4.056897 19 C 4.492108 3.484696 3.326048 4.571451 2.945248 20 C 5.089247 2.945382 2.416595 3.968110 3.485116 21 O 5.410251 3.346320 2.758242 4.388988 3.346495 22 O 6.110279 3.472952 2.693970 4.299251 4.337800 23 O 5.118143 4.336768 4.173756 5.339190 3.471949 11 12 13 14 15 11 H 0.000000 12 H 1.800492 0.000000 13 H 2.489161 2.592911 0.000000 14 H 4.169692 4.214471 4.882751 0.000000 15 C 2.889439 3.887614 2.560402 3.666007 0.000000 16 H 3.660280 4.438115 2.503907 4.407010 1.092575 17 C 3.403123 4.278070 3.666224 2.560201 1.410118 18 H 4.424297 5.078562 4.407457 2.504307 2.234358 19 C 2.416572 3.968082 2.953141 4.455362 1.488182 20 C 3.326583 4.571850 4.455668 2.953163 2.330016 21 O 2.758586 4.389219 4.103623 4.103397 2.360337 22 O 4.174821 5.340269 5.596631 3.107150 3.538834 23 O 2.692922 4.298308 3.106435 5.596023 2.503294 16 17 18 19 20 16 H 0.000000 17 C 2.234337 0.000000 18 H 2.693801 1.092584 0.000000 19 C 2.248324 2.330105 3.345933 0.000000 20 C 3.345940 1.488216 2.248172 2.279557 0.000000 21 O 3.342208 2.360389 3.342073 1.409624 1.409567 22 O 4.533035 2.503295 2.931630 3.406589 1.220514 23 O 2.931943 3.538946 4.533131 1.220536 3.406629 21 22 23 21 O 0.000000 22 O 2.233815 0.000000 23 O 2.233928 4.437399 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 2.306292 -0.699249 -0.663492 2 6 0 1.370149 -1.355839 0.134501 3 6 0 1.371155 1.355203 0.133888 4 6 0 2.306859 0.697533 -0.663756 5 1 0 2.914366 -1.255913 -1.390980 6 1 0 2.915462 1.253369 -1.391440 7 6 0 0.965820 -0.760903 1.439050 8 1 0 -0.045051 -1.145356 1.745252 9 1 0 1.692808 -1.130503 2.215664 10 6 0 0.966394 0.761186 1.438733 11 1 0 -0.044167 1.146534 1.744788 12 1 0 1.693730 1.130552 2.215136 13 1 0 1.212782 2.441057 0.030084 14 1 0 1.211157 -2.441694 0.031574 15 6 0 -0.291893 0.704762 -1.099913 16 1 0 0.066723 1.346272 -1.908355 17 6 0 -0.292290 -0.705357 -1.099535 18 1 0 0.065366 -1.347528 -1.907890 19 6 0 -1.424720 1.140121 -0.238606 20 6 0 -1.425608 -1.139435 -0.238169 21 8 0 -2.077306 0.000660 0.274034 22 8 0 -1.887223 -2.218088 0.098096 23 8 0 -1.884988 2.219311 0.097865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201226 0.8808023 0.6753905 ********************************************************************** 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 -- -1.55557 -1.45669 -1.44458 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18110 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52984 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36668 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148943 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080699 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080659 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149017 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151520 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897108 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897102 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 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 0.861881 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861895 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205286 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829376 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829393 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677284 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677338 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264511 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263251 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263268 Mulliken atomic charges: 1 1 C -0.148943 2 C -0.080699 3 C -0.080659 4 C -0.149017 5 H 0.140074 6 H 0.140073 7 C -0.151520 8 H 0.107485 9 H 0.102892 10 C -0.151512 11 H 0.107509 12 H 0.102898 13 H 0.138119 14 H 0.138105 15 C -0.205286 16 H 0.170624 17 C -0.205099 18 H 0.170607 19 C 0.322716 20 C 0.322662 21 O -0.264511 22 O -0.263251 23 O -0.263268 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008869 2 C 0.057406 3 C 0.057461 4 C -0.008944 7 C 0.058857 10 C 0.058895 15 C -0.034662 17 C -0.034492 19 C 0.322716 20 C 0.322662 21 O -0.264511 22 O -0.263251 23 O -0.263268 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2726 Y= -0.0023 Z= -1.7786 Tot= 5.5646 N-N= 4.705578012837D+02 E-N=-8.432668467251D+02 KE=-4.715053899287D+01 1|1|UNPC-CHWS-LAP68|FTS|RAM1|ZDO|C10H10O3|WX610|30-Oct-2012|0||# opt=( calcfc,ts,noeigen) freq am1 geom=connectivity||Diels Alder (exo) TS Op t+Freq||0,1|C,-1.4798372254,1.4058776795,0.7423190056|C,-0.2305486686, 1.0416218977,0.2414575606|C,-0.9586647579,3.6484456585,0.0863196647|C, -1.8550095908,2.7489511137,0.6623269969|H,-2.0810092268,0.6942006023,1 .3262517056|H,-2.7550630592,3.106976981,1.1825143418|C,0.3182706492,1. 7420685798,-0.9533015415|H,1.4385625555,1.6533608843,-0.9756931847|H,- 0.0598907146,1.1979736515,-1.86390595|C,-0.0905243459,3.2056435553,-1. 0404315235|H,0.8230031231,3.8571380675,-1.1069062312|H,-0.6672330648,3 .3720854198,-1.993297684|H,-1.1292093297,4.7346510499,0.1638251141|H,0 .1820959645,0.0395578632,0.4428187112|C,0.4460218444,3.4618382465,1.73 04305133|H,-0.265370744,3.9696390466,2.3860059719|C,0.82464068,2.10589 41597,1.811035811|H,0.4584094772,1.379490227,2.5403856437|C,1.60134775 86,4.2023957287,1.1546859817|C,2.2135969559,2.0104808047,1.2852183089| O,2.6439227083,3.2922698339,0.886827047|O,3.0174668569,1.104148722,1.1 368651886|O,1.8253466042,5.3708133071,0.8820437484||Version=EM64W-G09R evC.01|State=1-A|HF=-0.0504198|RMSD=7.989e-009|RMSF=1.823e-005|Dipole= -2.1053655,-0.578472,0.1602885|PG=C01 [X(C10H10O3)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 3 minutes 42.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:14:33 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; Structure from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\Diels Alder\3_DIELS_ALDER_TS_EXO.chk ----------------------------- Diels Alder (exo) TS Opt+Freq ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4798372254,1.4058776795,0.7423190056 C,0,-0.2305486686,1.0416218977,0.2414575606 C,0,-0.9586647579,3.6484456585,0.0863196647 C,0,-1.8550095908,2.7489511137,0.6623269969 H,0,-2.0810092268,0.6942006023,1.3262517056 H,0,-2.7550630592,3.106976981,1.1825143418 C,0,0.3182706492,1.7420685798,-0.9533015415 H,0,1.4385625555,1.6533608843,-0.9756931847 H,0,-0.0598907146,1.1979736515,-1.86390595 C,0,-0.0905243459,3.2056435553,-1.0404315235 H,0,0.8230031231,3.8571380675,-1.1069062312 H,0,-0.6672330648,3.3720854198,-1.993297684 H,0,-1.1292093297,4.7346510499,0.1638251141 H,0,0.1820959645,0.0395578632,0.4428187112 C,0,0.4460218444,3.4618382465,1.7304305133 H,0,-0.265370744,3.9696390466,2.3860059719 C,0,0.82464068,2.1058941597,1.811035811 H,0,0.4584094772,1.379490227,2.5403856437 C,0,1.6013477586,4.2023957287,1.1546859817 C,0,2.2135969559,2.0104808047,1.2852183089 O,0,2.6439227083,3.2922698339,0.886827047 O,0,3.0174668569,1.104148722,1.1368651886 O,0,1.8253466042,5.3708133071,0.8820437484 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4897 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1702 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4897 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1705 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.124 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.124 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1166 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7681 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3941 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.6911 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.483 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 92.7357 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.8517 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 99.8074 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 97.5669 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.6896 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.4769 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 92.7311 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.8655 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 99.8007 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 97.5617 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1171 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3905 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7709 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.2459 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.3144 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 113.5204 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.2867 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.0249 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1531 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 113.5172 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.2472 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.3134 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.0255 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1526 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.29 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 89.6085 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.4418 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 99.5894 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9759 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.4201 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9883 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.438 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 89.6433 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 99.6026 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9773 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.9805 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.4026 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.0509 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 134.8516 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.0973 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 109.0557 calculate D2E/DX2 analytically ! ! A47 A(17,20,22) 134.8504 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 116.0936 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9159 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -34.3578 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 168.994 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 68.5598 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.334 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.3142 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -101.7484 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0064 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.35 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.3395 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0041 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.8386 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -87.8154 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.8808 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.4687 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.8773 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.4265 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 57.9612 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 173.3072 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -65.9966 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -59.3694 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 68.4969 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -170.6912 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 61.3947 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -170.7391 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) -49.9272 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 179.3875 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -52.7463 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) 68.0656 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 34.3685 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.3262 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -168.9628 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3425 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -68.5383 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 101.767 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.8855 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.8426 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 87.8075 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.4066 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.4495 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.9004 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 65.9822 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -57.9749 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -173.3249 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -68.4877 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 59.3643 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) 170.6905 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 170.7518 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -61.3962 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) 49.93 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 52.7476 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) -179.4004 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) -68.0742 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0012 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.0788 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6495 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.0766 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0009 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.2726 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6557 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.2668 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0049 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0015 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -102.7051 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) 106.1862 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 102.6644 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0422 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -151.1509 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) -106.1732 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 151.1202 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0115 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) -111.1216 calculate D2E/DX2 analytically ! ! D72 D(3,15,19,23) 69.025 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 153.6478 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -26.2056 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 0.5612 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -179.2921 calculate D2E/DX2 analytically ! ! D77 D(2,17,20,21) 111.1008 calculate D2E/DX2 analytically ! ! D78 D(2,17,20,22) -69.0897 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) -0.5808 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,22) 179.2287 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) -153.6235 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,22) 26.186 calculate D2E/DX2 analytically ! ! D83 D(15,19,21,20) -0.9245 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 178.9597 calculate D2E/DX2 analytically ! ! D85 D(17,20,21,19) 0.9318 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -178.9178 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 -1.479837 1.405878 0.742319 2 6 0 -0.230549 1.041622 0.241458 3 6 0 -0.958665 3.648446 0.086320 4 6 0 -1.855010 2.748951 0.662327 5 1 0 -2.081009 0.694201 1.326252 6 1 0 -2.755063 3.106977 1.182514 7 6 0 0.318271 1.742069 -0.953302 8 1 0 1.438563 1.653361 -0.975693 9 1 0 -0.059891 1.197974 -1.863906 10 6 0 -0.090524 3.205644 -1.040432 11 1 0 0.823003 3.857138 -1.106906 12 1 0 -0.667233 3.372085 -1.993298 13 1 0 -1.129209 4.734651 0.163825 14 1 0 0.182096 0.039558 0.442819 15 6 0 0.446022 3.461838 1.730431 16 1 0 -0.265371 3.969639 2.386006 17 6 0 0.824641 2.105894 1.811036 18 1 0 0.458409 1.379490 2.540386 19 6 0 1.601348 4.202396 1.154686 20 6 0 2.213597 2.010481 1.285218 21 8 0 2.643923 3.292270 0.886827 22 8 0 3.017467 1.104149 1.136865 23 8 0 1.825347 5.370813 0.882044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394370 0.000000 3 C 2.393965 2.711042 0.000000 4 C 1.396782 2.393946 1.394385 0.000000 5 H 1.099486 2.172944 3.394798 2.171145 0.000000 6 H 2.171108 3.394768 2.172988 1.099488 2.509283 7 C 2.494262 1.489724 2.519057 2.889155 3.471446 8 H 3.395566 2.154440 3.294683 3.838104 4.313505 9 H 2.975211 2.118048 3.258218 3.465521 3.809962 10 C 2.889212 2.519094 1.489735 2.494266 3.983788 11 H 3.838149 3.294721 2.154456 3.395588 4.935354 12 H 3.465530 3.258203 2.118045 2.975139 4.493244 13 H 3.396811 3.801589 1.102241 2.172164 4.310731 14 H 2.172223 1.102250 3.801644 3.396880 2.516080 15 C 2.985343 2.920999 2.170499 2.635109 3.769491 16 H 3.278644 3.629543 2.423299 2.643501 3.892058 17 C 2.634919 2.170179 2.921351 2.985562 3.266603 18 H 2.643963 2.423611 3.630248 3.279396 2.896962 19 C 4.181418 3.765677 2.828769 3.781709 5.088872 20 C 3.781764 2.828776 3.766103 4.181733 4.491984 21 O 4.537042 3.707358 3.707602 4.537178 5.409994 22 O 4.524649 3.369758 4.835981 5.164454 5.118436 23 O 5.163766 4.835179 3.369042 4.524098 6.109635 6 7 8 9 10 6 H 0.000000 7 C 3.983725 0.000000 8 H 4.935317 1.124022 0.000000 9 H 4.493209 1.126164 1.800462 0.000000 10 C 3.471454 1.522090 2.179881 2.170204 0.000000 11 H 4.313554 2.179878 2.291891 2.902362 1.124009 12 H 3.809869 2.170199 2.902397 2.261055 1.126166 13 H 2.516039 3.506953 4.169689 4.214644 2.206120 14 H 4.310813 2.205955 2.489025 2.592579 3.506915 15 C 3.266969 3.190039 3.402768 4.277883 2.833936 16 H 2.896747 4.056314 4.423749 5.078002 3.514930 17 C 3.769812 2.833786 2.889212 3.887404 3.190273 18 H 3.892869 3.515246 3.660398 4.438397 4.056897 19 C 4.492108 3.484696 3.326048 4.571451 2.945248 20 C 5.089247 2.945382 2.416595 3.968110 3.485116 21 O 5.410251 3.346320 2.758242 4.388988 3.346495 22 O 6.110279 3.472952 2.693970 4.299251 4.337800 23 O 5.118143 4.336768 4.173756 5.339190 3.471949 11 12 13 14 15 11 H 0.000000 12 H 1.800492 0.000000 13 H 2.489161 2.592911 0.000000 14 H 4.169692 4.214471 4.882751 0.000000 15 C 2.889439 3.887614 2.560402 3.666007 0.000000 16 H 3.660280 4.438115 2.503907 4.407010 1.092575 17 C 3.403123 4.278070 3.666224 2.560201 1.410118 18 H 4.424297 5.078562 4.407457 2.504307 2.234358 19 C 2.416572 3.968082 2.953141 4.455362 1.488182 20 C 3.326583 4.571850 4.455668 2.953163 2.330016 21 O 2.758586 4.389219 4.103623 4.103397 2.360337 22 O 4.174821 5.340269 5.596631 3.107150 3.538834 23 O 2.692922 4.298308 3.106435 5.596023 2.503294 16 17 18 19 20 16 H 0.000000 17 C 2.234337 0.000000 18 H 2.693801 1.092584 0.000000 19 C 2.248324 2.330105 3.345933 0.000000 20 C 3.345940 1.488216 2.248172 2.279557 0.000000 21 O 3.342208 2.360389 3.342073 1.409624 1.409567 22 O 4.533035 2.503295 2.931630 3.406589 1.220514 23 O 2.931943 3.538946 4.533131 1.220536 3.406629 21 22 23 21 O 0.000000 22 O 2.233815 0.000000 23 O 2.233928 4.437399 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 2.306292 -0.699249 -0.663492 2 6 0 1.370149 -1.355839 0.134501 3 6 0 1.371155 1.355203 0.133888 4 6 0 2.306859 0.697533 -0.663756 5 1 0 2.914366 -1.255913 -1.390980 6 1 0 2.915462 1.253369 -1.391440 7 6 0 0.965820 -0.760903 1.439050 8 1 0 -0.045051 -1.145356 1.745252 9 1 0 1.692808 -1.130503 2.215664 10 6 0 0.966394 0.761186 1.438733 11 1 0 -0.044167 1.146534 1.744788 12 1 0 1.693730 1.130552 2.215136 13 1 0 1.212782 2.441057 0.030084 14 1 0 1.211157 -2.441694 0.031574 15 6 0 -0.291893 0.704762 -1.099913 16 1 0 0.066723 1.346272 -1.908355 17 6 0 -0.292290 -0.705357 -1.099535 18 1 0 0.065366 -1.347528 -1.907890 19 6 0 -1.424720 1.140121 -0.238606 20 6 0 -1.425608 -1.139435 -0.238169 21 8 0 -2.077306 0.000660 0.274034 22 8 0 -1.887223 -2.218088 0.098096 23 8 0 -1.884988 2.219311 0.097865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201226 0.8808023 0.6753905 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5578012837 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: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\Diels Alder\3_DIELS_ALDER_TS_EXO.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=899243. SCF Done: E(RAM1) = -0.504197975148E-01 A.U. after 2 cycles Convg = 0.1095D-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=811133. 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=3.57D-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=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.77D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55557 -1.45669 -1.44458 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18110 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52984 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36668 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148943 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080699 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080659 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149017 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151520 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897108 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897102 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 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 0.861881 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861895 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205286 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829376 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829393 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677284 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677338 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264511 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263251 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263268 Mulliken atomic charges: 1 1 C -0.148943 2 C -0.080699 3 C -0.080659 4 C -0.149017 5 H 0.140074 6 H 0.140073 7 C -0.151520 8 H 0.107485 9 H 0.102892 10 C -0.151512 11 H 0.107509 12 H 0.102898 13 H 0.138119 14 H 0.138105 15 C -0.205286 16 H 0.170624 17 C -0.205099 18 H 0.170607 19 C 0.322716 20 C 0.322662 21 O -0.264511 22 O -0.263251 23 O -0.263268 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008869 2 C 0.057406 3 C 0.057461 4 C -0.008944 7 C 0.058857 10 C 0.058895 15 C -0.034662 17 C -0.034492 19 C 0.322716 20 C 0.322662 21 O -0.264511 22 O -0.263251 23 O -0.263268 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157007 2 C -0.119480 3 C -0.119120 4 C -0.157235 5 H 0.140644 6 H 0.140648 7 C -0.063169 8 H 0.057097 9 H 0.058129 10 C -0.063210 11 H 0.057127 12 H 0.058142 13 H 0.098338 14 H 0.098370 15 C -0.136449 16 H 0.094469 17 C -0.135788 18 H 0.094408 19 C 1.155088 20 C 1.154930 21 O -0.819617 22 O -0.718186 23 O -0.718147 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016363 2 C -0.021110 3 C -0.020782 4 C -0.016587 5 H 0.000000 6 H 0.000000 7 C 0.052057 8 H 0.000000 9 H 0.000000 10 C 0.052059 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.041979 16 H 0.000000 17 C -0.041380 18 H 0.000000 19 C 1.155088 20 C 1.154930 21 O -0.819617 22 O -0.718186 23 O -0.718147 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2726 Y= -0.0023 Z= -1.7786 Tot= 5.5646 N-N= 4.705578012837D+02 E-N=-8.432668467616D+02 KE=-4.715053899273D+01 Exact polarizability: 112.814 0.011 122.733 -7.068 0.002 70.264 Approx polarizability: 87.617 0.015 117.860 -8.106 0.001 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 --- -812.3760 -2.6375 -1.7341 -1.5406 -0.0047 0.2841 Low frequencies --- 0.8502 60.7923 123.8348 ****** 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 -- -812.3760 60.7923 123.8347 Red. masses -- 7.0431 4.4900 7.1624 Frc consts -- 2.7386 0.0098 0.0647 IR Inten -- 96.8031 0.5530 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 5 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 6 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 7 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 8 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 9 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 10 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 11 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 12 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 13 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 14 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 15 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 17 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 18 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 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 -0.11 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 -- 139.1632 167.3841 218.8492 Red. masses -- 8.3655 14.3882 4.4294 Frc consts -- 0.0955 0.2375 0.1250 IR Inten -- 4.1575 0.3634 0.2164 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 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 5 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 6 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 7 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 8 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 9 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 10 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 11 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 12 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 13 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 14 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 18 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 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 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.7174 257.6673 359.3908 Red. masses -- 3.8326 1.9116 3.0030 Frc consts -- 0.1244 0.0748 0.2285 IR Inten -- 3.3438 0.1321 2.8106 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 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 6 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 7 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 8 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 9 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 10 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 11 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 12 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 13 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 14 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 15 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 16 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 17 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 18 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 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 -0.03 -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 -- 390.6332 446.5329 500.8115 Red. masses -- 11.0334 7.0440 2.1241 Frc consts -- 0.9920 0.8275 0.3139 IR Inten -- 19.5874 0.0297 0.0485 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 0.04 -0.01 0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 3 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 4 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 5 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 0.42 -0.06 0.40 6 1 -0.15 0.00 -0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 7 6 -0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 -0.02 8 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 9 1 -0.10 -0.01 0.08 0.04 0.14 0.04 0.17 0.01 -0.16 10 6 -0.03 0.00 0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 11 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 12 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 13 1 0.12 0.03 0.10 -0.02 0.01 -0.05 0.10 0.03 0.08 14 1 0.12 -0.03 0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 15 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 0.01 0.04 16 1 0.20 -0.02 -0.12 0.10 0.17 0.34 0.02 0.07 0.09 17 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 18 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 19 6 0.13 0.01 -0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 20 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 21 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 -0.31 0.28 0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 23 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9445 581.9261 601.5118 Red. masses -- 6.2297 5.5740 5.5632 Frc consts -- 1.1304 1.1121 1.1859 IR Inten -- 17.4667 0.4702 1.3417 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 2 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.04 0.31 0.04 3 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 4 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 5 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 6 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 7 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 8 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 9 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 10 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 11 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 12 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 13 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 14 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 15 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 16 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 17 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 18 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 19 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 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 -- 674.2200 698.1249 734.5151 Red. masses -- 6.7830 12.1769 6.0655 Frc consts -- 1.8167 3.4967 1.9280 IR Inten -- 9.2642 0.8719 4.8145 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 0.02 -0.13 0.02 -0.01 -0.02 0.00 -0.04 0.00 -0.02 3 6 0.02 0.13 0.02 -0.01 0.02 0.00 0.04 0.00 0.02 4 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 5 1 0.07 0.06 0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.03 6 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 0.03 0.00 0.03 7 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 8 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 10 6 0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 11 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 12 1 -0.05 0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 13 1 0.23 0.17 0.13 -0.01 0.02 0.01 -0.12 -0.04 -0.10 14 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 0.12 -0.04 0.10 15 6 0.05 0.03 0.09 0.11 -0.03 -0.05 -0.23 -0.20 -0.07 16 1 0.29 -0.08 0.12 -0.01 0.25 0.13 -0.42 -0.22 -0.16 17 6 0.05 -0.03 0.09 0.11 0.03 -0.05 0.23 -0.20 0.07 18 1 0.29 0.08 0.12 -0.01 -0.25 0.13 0.42 -0.22 0.16 19 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.05 0.09 0.06 0.30 20 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.04 -0.09 0.06 -0.30 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 -- 771.5477 802.3210 819.7442 Red. masses -- 5.8256 1.1455 1.2141 Frc consts -- 2.0432 0.4345 0.4807 IR Inten -- 7.5768 72.0656 0.3801 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 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 4 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 5 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.04 6 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.02 -0.04 7 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 8 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 9 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 10 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 11 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 12 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 13 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 14 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 15 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 16 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 17 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 18 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 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 -- 877.5641 891.9217 971.0813 Red. masses -- 1.5090 1.1532 1.4854 Frc consts -- 0.6847 0.5405 0.8253 IR Inten -- 1.2831 13.6462 1.0149 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 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 3 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 4 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 5 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 6 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 7 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 8 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 9 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 10 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 11 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 12 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 13 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 14 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 15 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 16 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 17 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 18 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 19 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7621 984.8532 996.8637 Red. masses -- 1.3221 1.4605 2.0538 Frc consts -- 0.7432 0.8346 1.2025 IR Inten -- 0.0537 2.7390 0.1077 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 -0.07 -0.07 2 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 3 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 4 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 5 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 6 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 7 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 8 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 9 1 -0.03 -0.15 -0.06 -0.03 0.00 0.04 0.08 -0.14 -0.13 10 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 11 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 12 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 13 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 14 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 15 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 16 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 17 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 18 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 19 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 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 -- 1059.1302 1063.8597 1069.0371 Red. masses -- 1.6383 2.0726 2.1169 Frc consts -- 1.0828 1.3821 1.4254 IR Inten -- 0.0598 1.9116 18.9305 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 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 4 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 5 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 6 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 7 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 8 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 9 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 10 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 11 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 12 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 13 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 14 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 15 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 16 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 17 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 18 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 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 -- 1095.9835 1099.6020 1101.8897 Red. masses -- 1.1738 5.1297 1.6990 Frc consts -- 0.8307 3.6544 1.2154 IR Inten -- 3.2056 2.8564 9.3661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 3 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 5 1 0.01 0.00 0.01 0.02 -0.03 0.02 0.15 0.36 -0.20 6 1 0.01 0.00 0.01 0.01 0.03 0.02 -0.15 0.36 0.20 7 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 8 1 0.02 -0.03 -0.03 0.01 0.00 0.00 -0.07 0.26 0.12 9 1 -0.01 0.11 0.05 0.00 0.10 0.04 -0.12 0.17 0.27 10 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 11 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 12 1 -0.01 -0.11 0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 13 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 14 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 15 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.03 0.02 0.01 16 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 17 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 18 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 19 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 22 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 23 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6371 1167.5113 1182.3787 Red. masses -- 1.1603 1.1564 1.2248 Frc consts -- 0.9209 0.9287 1.0088 IR Inten -- 1.3433 3.2148 0.6735 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 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 4 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 5 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 6 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 7 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 8 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 9 1 -0.09 0.38 0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 10 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 11 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 12 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 13 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.06 0.38 14 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 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 -- 1198.7690 1203.0962 1208.3867 Red. masses -- 1.4615 1.5015 2.0595 Frc consts -- 1.2374 1.2805 1.7718 IR Inten -- 89.5829 0.8582 165.3324 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 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -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 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 5 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 6 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.25 0.09 7 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 8 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 9 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 10 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 11 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 12 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 13 1 -0.31 0.01 0.47 0.11 -0.10 -0.21 0.25 -0.01 -0.41 14 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.41 15 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 16 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 17 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 18 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 19 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 20 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 8 0.00 0.11 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 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7598 1303.9844 1335.8915 Red. masses -- 1.1073 2.6349 1.3207 Frc consts -- 1.0076 2.6397 1.3887 IR Inten -- 3.2033 0.0565 0.0014 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 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 3 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 5 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 6 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 7 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 8 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 9 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 10 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 11 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 12 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 13 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 14 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 15 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 16 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 17 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 18 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 19 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 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 -- 1391.6331 1401.4845 1409.4433 Red. masses -- 8.1460 1.1166 3.5021 Frc consts -- 9.2949 1.2921 4.0990 IR Inten -- 220.4687 5.3753 1.5288 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 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 5 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 6 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 7 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 8 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 9 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.18 10 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 11 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 12 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 13 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 14 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 15 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 17 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1415.1460 1442.4526 1470.7163 Red. masses -- 1.1213 2.2889 6.0542 Frc consts -- 1.3230 2.8059 7.7155 IR Inten -- 3.2282 2.8817 95.5846 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 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 4 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 5 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 6 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 7 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 8 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 9 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 10 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 11 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 12 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 13 1 0.00 -0.01 -0.01 0.05 -0.07 -0.03 -0.13 0.01 -0.11 14 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 16 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 18 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 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 -- 1544.1221 1665.6699 1691.7852 Red. masses -- 4.5789 9.5871 8.3916 Frc consts -- 6.4324 15.6717 14.1510 IR Inten -- 1.9164 14.3375 17.1356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.24 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 2 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 3 6 0.17 -0.01 -0.22 -0.11 0.13 0.17 -0.26 0.13 0.31 4 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 5 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 6 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 7 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 8 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 9 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 10 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 11 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 12 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 13 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 14 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 15 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 16 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 17 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 -0.01 0.01 18 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.00 -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 -- 2098.7060 2176.0876 2980.7545 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1427 35.9100 5.6899 IR Inten -- 632.3104 202.3642 0.0431 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 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 8 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 9 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 11 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 12 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 13 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 0.07 -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 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 19 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 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 -- 3003.4308 3071.9490 3073.1839 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8262 5.8520 IR Inten -- 17.0975 11.7095 4.7070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 8 1 0.38 0.16 -0.14 0.51 0.18 -0.14 -0.49 -0.17 0.13 9 1 0.34 -0.19 0.39 -0.30 0.14 -0.30 0.30 -0.14 0.30 10 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 11 1 0.38 -0.16 -0.14 0.50 -0.18 -0.13 0.50 -0.18 -0.13 12 1 0.34 0.19 0.39 -0.29 -0.13 -0.29 -0.31 -0.14 -0.31 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 -- 3165.2363 3166.4038 3186.6613 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4458 IR Inten -- 57.6551 4.6986 32.5529 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 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 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 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 5 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 -0.39 0.35 0.46 6 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 0.67 -0.07 -0.10 0.69 -0.07 -0.02 0.11 -0.01 14 1 0.11 0.70 0.07 -0.10 -0.66 -0.07 0.02 0.11 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 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 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 61 62 63 A A A Frequencies -- 3196.8625 3224.4936 3230.5907 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2318 46.3114 82.8192 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 0.00 -0.01 0.00 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 16 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.24 -0.42 0.52 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 18 1 0.01 -0.02 -0.02 0.24 -0.42 -0.52 -0.23 0.41 0.52 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 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 -- 1479.147442048.974322672.14498 X 1.00000 0.00000 -0.00254 Y 0.00000 1.00000 0.00001 Z 0.00254 -0.00001 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 0.04227 0.03241 Rotational constants (GHZ): 1.22012 0.88080 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.7 (Joules/Mol) 116.27766 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.47 178.17 200.22 240.83 314.87 (Kelvin) 337.71 370.73 517.08 562.03 642.46 720.56 798.44 837.26 865.44 970.05 1004.44 1056.80 1110.08 1154.36 1179.43 1262.62 1283.27 1397.17 1405.34 1416.98 1434.26 1523.85 1530.65 1538.10 1576.87 1582.08 1585.37 1669.90 1679.79 1701.18 1724.76 1730.98 1738.60 1788.05 1876.14 1922.05 2002.25 2016.42 2027.87 2036.08 2075.36 2116.03 2221.64 2396.52 2434.10 3019.57 3130.90 4288.64 4321.26 4419.84 4421.62 4554.06 4555.74 4584.89 4599.57 4639.32 4648.09 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149535 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.242 98.313 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.281 26.403 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.465 Vibration 5 0.647 1.812 1.969 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 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 0.165566D-68 -68.781029 -158.374172 Total V=0 0.282480D+17 16.450987 37.879798 Vib (Bot) 0.174022D-82 -82.759395 -190.560549 Vib (Bot) 1 0.339654D+01 0.531037 1.222758 Vib (Bot) 2 0.164876D+01 0.217156 0.500021 Vib (Bot) 3 0.146146D+01 0.164787 0.379436 Vib (Bot) 4 0.120499D+01 0.080985 0.186474 Vib (Bot) 5 0.904271D+00 -0.043701 -0.100626 Vib (Bot) 6 0.837383D+00 -0.077076 -0.177474 Vib (Bot) 7 0.754670D+00 -0.122243 -0.281475 Vib (Bot) 8 0.510211D+00 -0.292251 -0.672932 Vib (Bot) 9 0.459382D+00 -0.337826 -0.777874 Vib (Bot) 10 0.385120D+00 -0.414404 -0.954199 Vib (Bot) 11 0.327937D+00 -0.484209 -1.114933 Vib (Bot) 12 0.281446D+00 -0.550605 -1.267815 Vib (Bot) 13 0.261353D+00 -0.582773 -1.341884 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394912 Vib (V=0) 0.296907D+03 2.472621 5.693420 Vib (V=0) 1 0.393315D+01 0.594740 1.369440 Vib (V=0) 2 0.222290D+01 0.346921 0.798814 Vib (V=0) 3 0.204463D+01 0.310614 0.715214 Vib (V=0) 4 0.180461D+01 0.256384 0.590345 Vib (V=0) 5 0.153330D+01 0.185627 0.427421 Vib (V=0) 6 0.147530D+01 0.168880 0.388861 Vib (V=0) 7 0.140528D+01 0.147762 0.340235 Vib (V=0) 8 0.121436D+01 0.084349 0.194220 Vib (V=0) 9 0.117899D+01 0.071511 0.164661 Vib (V=0) 10 0.113112D+01 0.053510 0.123212 Vib (V=0) 11 0.109795D+01 0.040582 0.093444 Vib (V=0) 12 0.107377D+01 0.030911 0.071176 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101871D+07 6.008050 13.834047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038696 0.000038932 0.000009003 2 6 0.000012630 -0.000016373 0.000015418 3 6 -0.000016563 -0.000019451 0.000019199 4 6 0.000004940 -0.000041898 0.000023259 5 1 -0.000003320 -0.000001317 -0.000003547 6 1 0.000001710 0.000005566 -0.000002196 7 6 0.000024639 0.000020606 -0.000029763 8 1 -0.000000777 0.000001480 0.000002865 9 1 0.000002801 -0.000003779 -0.000003786 10 6 0.000012017 -0.000005998 -0.000007530 11 1 0.000002461 0.000003794 -0.000000105 12 1 0.000003693 0.000007653 -0.000003541 13 1 0.000012377 0.000005543 -0.000003424 14 1 0.000004161 0.000001827 0.000016749 15 6 -0.000032642 0.000020099 -0.000014056 16 1 0.000014118 0.000011380 0.000006940 17 6 0.000022287 -0.000003175 -0.000007475 18 1 -0.000010337 -0.000006348 -0.000010635 19 6 -0.000028024 0.000016144 -0.000025327 20 6 -0.000013899 -0.000022742 0.000029644 21 8 0.000003796 0.000044130 -0.000008720 22 8 0.000022231 -0.000061578 -0.000016772 23 8 0.000000396 0.000005505 0.000013801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061578 RMS 0.000018233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062407 RMS 0.000011175 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 --- -0.06896 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01803 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03671 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06276 Eigenvalues --- 0.06516 0.07151 0.07720 0.07986 0.08411 Eigenvalues --- 0.09240 0.11053 0.11084 0.11592 0.11999 Eigenvalues --- 0.13308 0.14384 0.16822 0.17316 0.25813 Eigenvalues --- 0.30816 0.31429 0.31613 0.32107 0.33626 Eigenvalues --- 0.34302 0.35235 0.35280 0.35700 0.36326 Eigenvalues --- 0.37296 0.38079 0.38885 0.39483 0.40228 Eigenvalues --- 0.40630 0.43483 0.50259 0.53256 0.60950 Eigenvalues --- 0.67506 1.17554 1.18494 Eigenvectors required to have negative eigenvalues: R6 R10 R18 D69 D67 1 -0.56856 -0.56820 0.14909 -0.13624 0.13623 R1 R7 R2 D1 D29 1 0.13102 0.13099 -0.12992 -0.11394 0.11393 Angle between quadratic step and forces= 70.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019494 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00004 0.00000 0.00001 0.00001 2.63499 R2 2.63953 -0.00003 0.00000 -0.00004 -0.00004 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81517 0.00004 0.00000 0.00007 0.00007 2.81524 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10104 -0.00003 0.00000 0.00041 0.00041 4.10145 R7 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R8 2.81519 0.00002 0.00000 0.00005 0.00005 2.81524 R9 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R10 4.10165 -0.00002 0.00000 -0.00020 -0.00020 4.10145 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87633 0.00000 0.00000 -0.00002 -0.00002 2.87632 R15 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R18 2.66474 0.00002 0.00000 -0.00001 -0.00001 2.66472 R19 2.81226 -0.00001 0.00000 0.00002 0.00002 2.81227 R20 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R21 2.81232 0.00000 0.00000 -0.00005 -0.00005 2.81227 R22 2.66380 0.00002 0.00000 0.00002 0.00002 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66370 0.00006 0.00000 0.00013 0.00013 2.66382 R25 2.30644 0.00006 0.00000 0.00004 0.00004 2.30648 A1 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10127 0.00000 0.00000 0.00001 0.00001 2.10129 A4 2.08900 0.00000 0.00000 0.00006 0.00006 2.08907 A5 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10281 A6 1.61854 0.00001 0.00000 -0.00002 -0.00002 1.61852 A7 2.02199 0.00000 0.00000 0.00010 0.00010 2.02209 A8 1.74197 -0.00001 0.00000 -0.00013 -0.00013 1.74184 A9 1.70286 -0.00001 0.00000 -0.00023 -0.00023 1.70264 A10 2.08898 0.00001 0.00000 0.00009 0.00009 2.08907 A11 2.10272 0.00000 0.00000 0.00009 0.00009 2.10281 A12 1.61846 0.00001 0.00000 0.00006 0.00006 1.61852 A13 2.02223 -0.00001 0.00000 -0.00015 -0.00015 2.02209 A14 1.74185 -0.00001 0.00000 -0.00002 -0.00002 1.74184 A15 1.70277 0.00000 0.00000 -0.00014 -0.00014 1.70263 A16 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A17 2.10121 0.00000 0.00000 0.00008 0.00008 2.10129 A18 2.10785 -0.00001 0.00000 -0.00005 -0.00005 2.10780 A19 1.92415 0.00000 0.00000 0.00000 0.00000 1.92416 A20 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A21 1.98130 -0.00001 0.00000 -0.00005 -0.00005 1.98125 A22 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A23 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A24 1.90508 0.00000 0.00000 0.00006 0.00006 1.90514 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92418 0.00000 0.00000 -0.00002 -0.00002 1.92416 A27 1.87297 0.00000 0.00000 0.00002 0.00002 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90507 0.00000 0.00000 0.00007 0.00007 1.90514 A30 1.85511 0.00000 0.00000 -0.00008 -0.00008 1.85503 A31 1.56396 0.00001 0.00000 0.00026 0.00026 1.56423 A32 1.87521 -0.00001 0.00000 -0.00005 -0.00005 1.87516 A33 1.73816 -0.00001 0.00000 0.00000 0.00000 1.73816 A34 2.19869 0.00000 0.00000 0.00008 0.00008 2.19878 A35 2.10173 -0.00001 0.00000 -0.00017 -0.00017 2.10155 A36 1.86730 0.00001 0.00000 -0.00004 -0.00004 1.86726 A37 1.87515 0.00000 0.00000 0.00002 0.00002 1.87516 A38 1.56457 0.00000 0.00000 -0.00034 -0.00034 1.56423 A39 1.73839 -0.00001 0.00000 -0.00023 -0.00023 1.73816 A40 2.19872 -0.00001 0.00000 0.00006 0.00006 2.19878 A41 1.86716 0.00001 0.00000 0.00010 0.00010 1.86726 A42 2.10142 0.00000 0.00000 0.00013 0.00013 2.10155 A43 1.90330 -0.00001 0.00000 0.00000 0.00000 1.90330 A44 2.35360 0.00000 0.00000 -0.00003 -0.00003 2.35357 A45 2.02628 0.00001 0.00000 0.00003 0.00003 2.02631 A46 1.90338 -0.00003 0.00000 -0.00008 -0.00008 1.90330 A47 2.35358 -0.00001 0.00000 -0.00001 -0.00001 2.35357 A48 2.02622 0.00004 0.00000 0.00010 0.00010 2.02631 A49 1.88349 0.00001 0.00000 0.00002 0.00002 1.88351 D1 -0.59966 0.00000 0.00000 -0.00002 -0.00002 -0.59968 D2 2.94950 -0.00001 0.00000 -0.00046 -0.00046 2.94904 D3 1.19659 0.00000 0.00000 -0.00018 -0.00018 1.19642 D4 2.71109 0.00000 0.00000 -0.00005 -0.00005 2.71104 D5 -0.02294 -0.00001 0.00000 -0.00048 -0.00048 -0.02342 D6 -1.77585 0.00000 0.00000 -0.00020 -0.00020 -1.77605 D7 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D8 -2.97317 0.00000 0.00000 0.00005 0.00005 -2.97312 D9 2.97299 0.00000 0.00000 0.00013 0.00013 2.97312 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D11 2.73735 0.00000 0.00000 -0.00005 -0.00005 2.73730 D12 -1.53267 0.00000 0.00000 -0.00008 -0.00008 -1.53274 D13 0.57388 0.00000 0.00000 -0.00003 -0.00003 0.57385 D14 -0.79358 0.00000 0.00000 0.00034 0.00034 -0.79324 D15 1.21959 0.00000 0.00000 0.00032 0.00032 1.21990 D16 -2.95705 0.00000 0.00000 0.00036 0.00036 -2.95669 D17 1.01161 -0.00001 0.00000 0.00003 0.00003 1.01165 D18 3.02478 -0.00001 0.00000 0.00001 0.00001 3.02479 D19 -1.15186 -0.00001 0.00000 0.00006 0.00006 -1.15180 D20 -1.03619 0.00001 0.00000 0.00004 0.00004 -1.03615 D21 1.19550 0.00000 0.00000 -0.00003 -0.00003 1.19547 D22 -2.97912 -0.00001 0.00000 0.00002 0.00002 -2.97911 D23 1.07154 0.00001 0.00000 0.00008 0.00008 1.07162 D24 -2.97996 0.00000 0.00000 0.00001 0.00001 -2.97995 D25 -0.87139 0.00000 0.00000 0.00006 0.00006 -0.87134 D26 3.13090 0.00001 0.00000 0.00009 0.00009 3.13099 D27 -0.92060 0.00000 0.00000 0.00002 0.00002 -0.92058 D28 1.18797 0.00000 0.00000 0.00007 0.00007 1.18804 D29 0.59984 0.00000 0.00000 -0.00017 -0.00017 0.59968 D30 -2.71095 0.00000 0.00000 -0.00009 -0.00009 -2.71104 D31 -2.94896 0.00000 0.00000 -0.00009 -0.00009 -2.94904 D32 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D33 -1.19622 0.00000 0.00000 -0.00020 -0.00020 -1.19642 D34 1.77617 0.00000 0.00000 -0.00012 -0.00012 1.77605 D35 -0.57396 0.00000 0.00000 0.00011 0.00011 -0.57385 D36 -2.73742 0.00000 0.00000 0.00012 0.00012 -2.73730 D37 1.53253 0.00000 0.00000 0.00021 0.00021 1.53274 D38 2.95670 0.00000 0.00000 -0.00001 -0.00001 2.95669 D39 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D40 -1.21999 0.00000 0.00000 0.00009 0.00009 -1.21990 D41 1.15161 0.00001 0.00000 0.00020 0.00020 1.15180 D42 -1.01185 0.00001 0.00000 0.00021 0.00021 -1.01165 D43 -3.02509 0.00001 0.00000 0.00030 0.00030 -3.02479 D44 -1.19534 0.00000 0.00000 -0.00013 -0.00013 -1.19547 D45 1.03610 0.00000 0.00000 0.00005 0.00005 1.03615 D46 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D47 2.98018 -0.00001 0.00000 -0.00023 -0.00023 2.97995 D48 -1.07157 -0.00001 0.00000 -0.00005 -0.00005 -1.07162 D49 0.87144 -0.00001 0.00000 -0.00011 -0.00011 0.87134 D50 0.92062 0.00000 0.00000 -0.00004 -0.00004 0.92058 D51 -3.13113 0.00000 0.00000 0.00014 0.00014 -3.13099 D52 -1.18812 0.00001 0.00000 0.00008 0.00008 -1.18803 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 2.16558 0.00000 0.00000 -0.00004 -0.00004 2.16554 D55 -2.08828 0.00000 0.00000 -0.00010 -0.00010 -2.08838 D56 -2.16554 0.00000 0.00000 0.00001 0.00001 -2.16554 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.02934 0.00000 0.00000 -0.00007 -0.00007 2.02927 D59 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 D60 -2.02924 0.00000 0.00000 -0.00003 -0.00003 -2.02927 D61 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D62 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D63 -1.79254 0.00000 0.00000 0.00039 0.00039 -1.79216 D64 1.85330 -0.00001 0.00000 -0.00024 -0.00024 1.85306 D65 1.79183 0.00001 0.00000 0.00032 0.00032 1.79216 D66 -0.00074 0.00001 0.00000 0.00074 0.00074 0.00000 D67 -2.63808 0.00000 0.00000 0.00011 0.00011 -2.63797 D68 -1.85307 0.00001 0.00000 0.00001 0.00001 -1.85306 D69 2.63755 0.00001 0.00000 0.00043 0.00043 2.63797 D70 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D71 -1.93944 0.00001 0.00000 0.00020 0.00020 -1.93924 D72 1.20471 0.00001 0.00000 0.00056 0.00056 1.20527 D73 2.68166 0.00000 0.00000 -0.00007 -0.00007 2.68159 D74 -0.45737 0.00001 0.00000 0.00029 0.00029 -0.45709 D75 0.00980 0.00000 0.00000 0.00013 0.00013 0.00992 D76 -3.12924 0.00000 0.00000 0.00049 0.00049 -3.12875 D77 1.93907 0.00000 0.00000 0.00017 0.00017 1.93924 D78 -1.20584 0.00001 0.00000 0.00057 0.00057 -1.20527 D79 -0.01014 0.00000 0.00000 0.00021 0.00021 -0.00992 D80 3.12813 0.00001 0.00000 0.00062 0.00062 3.12875 D81 -2.68124 -0.00001 0.00000 -0.00035 -0.00035 -2.68159 D82 0.45703 0.00000 0.00000 0.00006 0.00006 0.45709 D83 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D84 3.12344 0.00000 0.00000 -0.00028 -0.00028 3.12316 D85 0.01626 0.00000 0.00000 -0.00013 -0.00013 0.01613 D86 -3.12271 -0.00001 0.00000 -0.00045 -0.00045 -3.12316 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-5.387791D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4897 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1702 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4897 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1705 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.124 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.124 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0001 ! ! R25 R(20,22) 1.2205 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 118.1166 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7681 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3941 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6911 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.483 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7357 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.8517 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.8074 -DE/DX = 0.0 ! ! A9 A(14,2,17) 97.5669 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6896 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.4769 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.7311 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.8655 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.8007 -DE/DX = 0.0 ! ! A15 A(13,3,15) 97.5617 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1171 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3905 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7709 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.2459 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.3144 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5204 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2867 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.0249 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1531 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5172 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.2472 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.3134 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.0255 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1526 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.29 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.6085 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.4418 -DE/DX = 0.0 ! ! A33 A(3,15,19) 99.5894 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9759 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4201 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9883 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.438 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.6433 -DE/DX = 0.0 ! ! A39 A(2,17,20) 99.6026 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9773 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9805 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.4026 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.0509 -DE/DX = 0.0 ! ! A44 A(15,19,23) 134.8516 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.0973 -DE/DX = 0.0 ! ! A46 A(17,20,21) 109.0557 -DE/DX = 0.0 ! ! A47 A(17,20,22) 134.8504 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.0936 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9159 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3578 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 168.994 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 68.5598 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 155.334 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3142 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -101.7484 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0064 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.35 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3395 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0041 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.8386 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -87.8154 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.8808 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.4687 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.8773 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.4265 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 57.9612 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.3072 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -65.9966 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -59.3694 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.4969 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -170.6912 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.3947 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -170.7391 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) -49.9272 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) 179.3875 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -52.7463 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) 68.0656 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.3685 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -155.3262 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -168.9628 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3425 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -68.5383 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 101.767 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.8855 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.8426 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.8075 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.4066 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.4495 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.9004 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 65.9822 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -57.9749 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.3249 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.4877 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 59.3643 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) 170.6905 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 170.7518 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3962 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) 49.93 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 52.7476 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) -179.4004 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) -68.0742 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.0788 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.6495 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.0766 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2726 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.6557 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2668 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0049 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0015 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -102.7051 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) 106.1862 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 102.6644 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0422 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.1509 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) -106.1732 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.1202 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0115 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) -111.1216 -DE/DX = 0.0 ! ! D72 D(3,15,19,23) 69.025 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 153.6478 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -26.2056 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 0.5612 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) -179.2921 -DE/DX = 0.0 ! ! D77 D(2,17,20,21) 111.1008 -DE/DX = 0.0 ! ! D78 D(2,17,20,22) -69.0897 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) -0.5808 -DE/DX = 0.0 ! ! D80 D(15,17,20,22) 179.2287 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) -153.6235 -DE/DX = 0.0 ! ! D82 D(18,17,20,22) 26.186 -DE/DX = 0.0 ! ! D83 D(15,19,21,20) -0.9245 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 178.9597 -DE/DX = 0.0 ! ! D85 D(17,20,21,19) 0.9318 -DE/DX = 0.0 ! ! 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NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:14:40 2012.