Entering Link 1 = C:\G09W\l1.exe PID= 1464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\ selectivity\CORRECTED\lkr_exo_opt_CORR.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Exo frozen opt CORR ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.39228 -0.8662 -0.99306 C -1.02072 -0.77565 -1.43526 C -2.04534 -1.17334 -0.66386 C -1.80638 -1.6841 0.67143 C -0.57872 -1.62979 1.21267 C 0.57727 -1.02369 0.50794 H -1.17992 -0.39132 -2.45387 H 0.85999 -1.74411 -1.52082 H 0.94843 0.0486 -1.33358 H -2.66311 -2.11214 1.21201 H -0.3776 -2.0057 2.227 H 0.76714 -0.01381 0.9685 H 1.49542 -1.64262 0.6978 H -3.08803 -1.12648 -1.01033 C -0.09552 0.9426 0.60493 C 0.02876 1.26503 -0.69869 H -0.98074 0.89891 1.24025 H -0.72632 1.559 -1.42848 C 1.26774 0.61894 1.13306 C 1.47721 1.16241 -1.0642 O 2.11704 1.33995 -2.0835 O 1.70729 0.27686 2.21457 O 2.19504 0.76611 0.08204 The following ModRedundant input section has been read: B 5 15 2.2000 F B 2 16 2.2000 F Iteration 1 RMS(Cart)= 0.03138353 RMS(Int)= 0.06589841 Iteration 2 RMS(Cart)= 0.02665219 RMS(Int)= 0.05430610 Iteration 3 RMS(Cart)= 0.01369557 RMS(Int)= 0.04784536 Iteration 4 RMS(Cart)= 0.00960464 RMS(Int)= 0.04395047 Iteration 5 RMS(Cart)= 0.00685654 RMS(Int)= 0.04163699 Iteration 6 RMS(Cart)= 0.00487928 RMS(Int)= 0.04026786 Iteration 7 RMS(Cart)= 0.00346717 RMS(Int)= 0.03945016 Iteration 8 RMS(Cart)= 0.00246109 RMS(Int)= 0.03895306 Iteration 9 RMS(Cart)= 0.00174560 RMS(Int)= 0.03864405 Iteration 10 RMS(Cart)= 0.00123743 RMS(Int)= 0.03844745 Iteration 11 RMS(Cart)= 0.00087685 RMS(Int)= 0.03831958 Iteration 12 RMS(Cart)= 0.00062116 RMS(Int)= 0.03823480 Iteration 13 RMS(Cart)= 0.00043994 RMS(Int)= 0.03817769 Iteration 14 RMS(Cart)= 0.00031155 RMS(Int)= 0.03813872 Iteration 15 RMS(Cart)= 0.00022060 RMS(Int)= 0.03811186 Iteration 16 RMS(Cart)= 0.00015619 RMS(Int)= 0.03809322 Iteration 17 RMS(Cart)= 0.00011059 RMS(Int)= 0.03808021 Iteration 18 RMS(Cart)= 0.00007829 RMS(Int)= 0.03807110 Iteration 19 RMS(Cart)= 0.00005543 RMS(Int)= 0.03806469 Iteration 20 RMS(Cart)= 0.00003924 RMS(Int)= 0.03806018 Iteration 21 RMS(Cart)= 0.00002778 RMS(Int)= 0.03805700 Iteration 22 RMS(Cart)= 0.00001967 RMS(Int)= 0.03805475 Iteration 23 RMS(Cart)= 0.00001392 RMS(Int)= 0.03805316 Iteration 24 RMS(Cart)= 0.00000986 RMS(Int)= 0.03805204 Iteration 25 RMS(Cart)= 0.00000698 RMS(Int)= 0.03805124 Iteration 26 RMS(Cart)= 0.00000494 RMS(Int)= 0.03805068 Iteration 27 RMS(Cart)= 0.00000350 RMS(Int)= 0.03805029 Iteration 28 RMS(Cart)= 0.00000248 RMS(Int)= 0.03805000 Iteration 29 RMS(Cart)= 0.00000175 RMS(Int)= 0.03804981 Iteration 30 RMS(Cart)= 0.00000124 RMS(Int)= 0.03804966 Iteration 31 RMS(Cart)= 0.00000088 RMS(Int)= 0.03804956 Iteration 1 RMS(Cart)= 0.01997554 RMS(Int)= 0.01409875 Iteration 2 RMS(Cart)= 0.01412100 RMS(Int)= 0.01333601 Iteration 3 RMS(Cart)= 0.00437362 RMS(Int)= 0.01459856 Iteration 4 RMS(Cart)= 0.00151365 RMS(Int)= 0.01515673 Iteration 5 RMS(Cart)= 0.00053750 RMS(Int)= 0.01536631 Iteration 6 RMS(Cart)= 0.00019187 RMS(Int)= 0.01544231 Iteration 7 RMS(Cart)= 0.00006856 RMS(Int)= 0.01546960 Iteration 8 RMS(Cart)= 0.00002451 RMS(Int)= 0.01547937 Iteration 9 RMS(Cart)= 0.00000876 RMS(Int)= 0.01548286 Iteration 10 RMS(Cart)= 0.00000313 RMS(Int)= 0.01548411 Iteration 11 RMS(Cart)= 0.00000112 RMS(Int)= 0.01548456 Iteration 12 RMS(Cart)= 0.00000040 RMS(Int)= 0.01548472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4912 estimate D2E/DX2 ! ! R2 R(1,6) 1.5043 estimate D2E/DX2 ! ! R3 R(1,8) 1.1261 estimate D2E/DX2 ! ! R4 R(1,9) 1.1109 estimate D2E/DX2 ! ! R5 R(2,3) 1.3334 estimate D2E/DX2 ! ! R6 R(2,7) 1.1004 estimate D2E/DX2 ! ! R7 R(2,16) 2.2 Frozen ! ! R8 R(3,4) 1.4419 estimate D2E/DX2 ! ! R9 R(3,14) 1.0998 estimate D2E/DX2 ! ! R10 R(4,5) 1.3468 estimate D2E/DX2 ! ! R11 R(4,10) 1.0999 estimate D2E/DX2 ! ! R12 R(5,6) 1.3959 estimate D2E/DX2 ! ! R13 R(5,11) 1.1004 estimate D2E/DX2 ! ! R14 R(5,15) 2.2 Frozen ! ! R15 R(6,12) 1.0085 estimate D2E/DX2 ! ! R16 R(6,13) 1.1234 estimate D2E/DX2 ! ! R17 R(9,20) 1.2652 estimate D2E/DX2 ! ! R18 R(12,15) 1.2574 estimate D2E/DX2 ! ! R19 R(12,19) 0.7863 estimate D2E/DX2 ! ! R20 R(15,16) 1.3685 estimate D2E/DX2 ! ! R21 R(15,17) 1.0908 estimate D2E/DX2 ! ! R22 R(15,19) 1.5036 estimate D2E/DX2 ! ! R23 R(16,18) 1.0905 estimate D2E/DX2 ! ! R24 R(16,20) 1.5125 estimate D2E/DX2 ! ! R25 R(19,22) 1.2165 estimate D2E/DX2 ! ! R26 R(19,23) 1.4111 estimate D2E/DX2 ! ! R27 R(20,21) 1.2167 estimate D2E/DX2 ! ! R28 R(20,23) 1.416 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.6152 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.2324 estimate D2E/DX2 ! ! A3 A(2,1,9) 107.1916 estimate D2E/DX2 ! ! A4 A(6,1,8) 108.5116 estimate D2E/DX2 ! ! A5 A(6,1,9) 108.1909 estimate D2E/DX2 ! ! A6 A(8,1,9) 108.948 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.9325 estimate D2E/DX2 ! ! A8 A(1,2,7) 116.0636 estimate D2E/DX2 ! ! A9 A(3,2,7) 122.0018 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.0193 estimate D2E/DX2 ! ! A11 A(2,3,14) 122.7396 estimate D2E/DX2 ! ! A12 A(4,3,14) 118.2293 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.5048 estimate D2E/DX2 ! ! A14 A(3,4,10) 117.4967 estimate D2E/DX2 ! ! A15 A(5,4,10) 121.9918 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.7892 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.5581 estimate D2E/DX2 ! ! A18 A(6,5,11) 114.6505 estimate D2E/DX2 ! ! A19 A(1,6,5) 114.5454 estimate D2E/DX2 ! ! A20 A(1,6,12) 115.0955 estimate D2E/DX2 ! ! A21 A(1,6,13) 107.3855 estimate D2E/DX2 ! ! A22 A(5,6,12) 99.2209 estimate D2E/DX2 ! ! A23 A(5,6,13) 113.4491 estimate D2E/DX2 ! ! A24 A(12,6,13) 106.934 estimate D2E/DX2 ! ! A25 A(1,9,20) 144.5965 estimate D2E/DX2 ! ! A26 A(6,12,15) 107.0243 estimate D2E/DX2 ! ! A27 A(6,12,19) 151.7285 estimate D2E/DX2 ! ! A28 A(12,15,16) 112.0346 estimate D2E/DX2 ! ! A29 A(12,15,17) 110.1454 estimate D2E/DX2 ! ! A30 A(16,15,17) 131.1757 estimate D2E/DX2 ! ! A31 A(16,15,19) 107.3931 estimate D2E/DX2 ! ! A32 A(17,15,19) 121.4218 estimate D2E/DX2 ! ! A33 A(15,16,18) 130.2875 estimate D2E/DX2 ! ! A34 A(15,16,20) 108.1118 estimate D2E/DX2 ! ! A35 A(18,16,20) 121.5975 estimate D2E/DX2 ! ! A36 A(12,19,22) 103.3785 estimate D2E/DX2 ! ! A37 A(12,19,23) 109.6615 estimate D2E/DX2 ! ! A38 A(15,19,22) 134.2005 estimate D2E/DX2 ! ! A39 A(15,19,23) 108.6698 estimate D2E/DX2 ! ! A40 A(22,19,23) 117.073 estimate D2E/DX2 ! ! A41 A(9,20,16) 69.0566 estimate D2E/DX2 ! ! A42 A(9,20,21) 100.8283 estimate D2E/DX2 ! ! A43 A(9,20,23) 100.4475 estimate D2E/DX2 ! ! A44 A(16,20,21) 135.5015 estimate D2E/DX2 ! ! A45 A(16,20,23) 107.689 estimate D2E/DX2 ! ! A46 A(21,20,23) 116.8001 estimate D2E/DX2 ! ! A47 A(19,23,20) 108.0834 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -16.2263 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 164.2915 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 105.6879 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -73.7943 estimate D2E/DX2 ! ! D5 D(9,1,2,3) -136.9392 estimate D2E/DX2 ! ! D6 D(9,1,2,7) 43.5785 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 21.9852 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -92.1195 estimate D2E/DX2 ! ! D9 D(2,1,6,13) 148.9554 estimate D2E/DX2 ! ! D10 D(8,1,6,5) -99.7797 estimate D2E/DX2 ! ! D11 D(8,1,6,12) 146.1156 estimate D2E/DX2 ! ! D12 D(8,1,6,13) 27.1905 estimate D2E/DX2 ! ! D13 D(9,1,6,5) 142.1558 estimate D2E/DX2 ! ! D14 D(9,1,6,12) 28.051 estimate D2E/DX2 ! ! D15 D(9,1,6,13) -90.874 estimate D2E/DX2 ! ! D16 D(2,1,9,20) 103.861 estimate D2E/DX2 ! ! D17 D(6,1,9,20) -21.4504 estimate D2E/DX2 ! ! D18 D(8,1,9,20) -139.2358 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 2.1796 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -179.0939 estimate D2E/DX2 ! ! D21 D(7,2,3,4) -178.3688 estimate D2E/DX2 ! ! D22 D(7,2,3,14) 0.3577 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 5.8888 estimate D2E/DX2 ! ! D24 D(2,3,4,10) -173.1882 estimate D2E/DX2 ! ! D25 D(14,3,4,5) -172.8955 estimate D2E/DX2 ! ! D26 D(14,3,4,10) 8.0276 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 1.7234 estimate D2E/DX2 ! ! D28 D(3,4,5,11) -178.8419 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -179.242 estimate D2E/DX2 ! ! D30 D(10,4,5,11) 0.1926 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -15.8571 estimate D2E/DX2 ! ! D32 D(4,5,6,12) 107.2705 estimate D2E/DX2 ! ! D33 D(4,5,6,13) -139.6467 estimate D2E/DX2 ! ! D34 D(11,5,6,1) 164.6786 estimate D2E/DX2 ! ! D35 D(11,5,6,12) -72.1939 estimate D2E/DX2 ! ! D36 D(11,5,6,13) 40.889 estimate D2E/DX2 ! ! D37 D(1,6,12,15) 51.484 estimate D2E/DX2 ! ! D38 D(1,6,12,19) -78.1639 estimate D2E/DX2 ! ! D39 D(5,6,12,15) -71.2508 estimate D2E/DX2 ! ! D40 D(5,6,12,19) 159.1013 estimate D2E/DX2 ! ! D41 D(13,6,12,15) 170.6601 estimate D2E/DX2 ! ! D42 D(13,6,12,19) 41.0122 estimate D2E/DX2 ! ! D43 D(1,9,20,16) -57.4334 estimate D2E/DX2 ! ! D44 D(1,9,20,21) 167.7884 estimate D2E/DX2 ! ! D45 D(1,9,20,23) 47.652 estimate D2E/DX2 ! ! D46 D(6,12,15,16) -71.074 estimate D2E/DX2 ! ! D47 D(6,12,15,17) 83.7501 estimate D2E/DX2 ! ! D48 D(6,12,19,22) -92.9229 estimate D2E/DX2 ! ! D49 D(6,12,19,23) 32.6517 estimate D2E/DX2 ! ! D50 D(12,15,16,18) 147.4344 estimate D2E/DX2 ! ! D51 D(12,15,16,20) -31.912 estimate D2E/DX2 ! ! D52 D(17,15,16,18) -0.5202 estimate D2E/DX2 ! ! D53 D(17,15,16,20) -179.8666 estimate D2E/DX2 ! ! D54 D(19,15,16,18) -179.3895 estimate D2E/DX2 ! ! D55 D(19,15,16,20) 1.264 estimate D2E/DX2 ! ! D56 D(16,15,19,22) -179.3306 estimate D2E/DX2 ! ! D57 D(16,15,19,23) -2.2483 estimate D2E/DX2 ! ! D58 D(17,15,19,22) 1.6666 estimate D2E/DX2 ! ! D59 D(17,15,19,23) 178.7489 estimate D2E/DX2 ! ! D60 D(15,16,20,9) 94.7929 estimate D2E/DX2 ! ! D61 D(15,16,20,21) 178.9103 estimate D2E/DX2 ! ! D62 D(15,16,20,23) 0.1047 estimate D2E/DX2 ! ! D63 D(18,16,20,9) -84.6218 estimate D2E/DX2 ! ! D64 D(18,16,20,21) -0.5043 estimate D2E/DX2 ! ! D65 D(18,16,20,23) -179.31 estimate D2E/DX2 ! ! D66 D(12,19,23,20) 62.6558 estimate D2E/DX2 ! ! D67 D(15,19,23,20) 2.2993 estimate D2E/DX2 ! ! D68 D(22,19,23,20) 179.9506 estimate D2E/DX2 ! ! D69 D(9,20,23,19) -72.6954 estimate D2E/DX2 ! ! D70 D(16,20,23,19) -1.5217 estimate D2E/DX2 ! ! D71 D(21,20,23,19) 179.4161 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421328 -0.861626 -1.014407 2 6 0 -0.994385 -0.748928 -1.469204 3 6 0 -2.017803 -1.059469 -0.672890 4 6 0 -1.749381 -1.472202 0.682400 5 6 0 -0.496342 -1.430403 1.174314 6 6 0 0.619877 -0.971766 0.472632 7 1 0 -1.143995 -0.403019 -2.503021 8 1 0 0.877683 -1.767224 -1.504101 9 1 0 0.953432 0.046835 -1.369000 10 1 0 -2.598870 -1.831929 1.281398 11 1 0 -0.287478 -1.763010 2.202191 12 1 0 0.762767 -0.095623 0.951121 13 1 0 1.541024 -1.591840 0.643288 14 1 0 -3.066085 -0.995181 -0.999142 15 6 0 -0.172720 0.669814 0.604787 16 6 0 -0.046604 1.079258 -0.694966 17 1 0 -1.056413 0.483721 1.216572 18 1 0 -0.809924 1.312164 -1.438124 19 6 0 1.214480 0.512084 1.162944 20 6 0 1.428048 1.166375 -1.019501 21 8 0 2.084798 1.453225 -2.002744 22 8 0 1.660836 0.168640 2.241245 23 8 0 2.146934 0.789575 0.140777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491236 0.000000 3 C 2.470858 1.333393 0.000000 4 C 2.822044 2.392184 1.441946 0.000000 5 C 2.440517 2.775003 2.421693 1.346787 0.000000 6 C 1.504272 2.535000 2.877024 2.430602 1.395941 7 H 2.208287 1.100370 2.131631 3.414170 3.872695 8 H 1.126130 2.131381 3.094458 3.430640 3.029076 9 H 1.110932 2.106483 3.246030 3.717649 3.279103 10 H 3.915840 3.363492 2.180269 1.099924 2.143202 11 H 3.414879 3.873916 3.428569 2.128731 1.100356 12 H 2.136969 3.061432 3.361246 2.877164 1.848461 13 H 2.129527 3.406087 3.831578 3.292812 2.111613 14 H 3.490002 2.138583 1.099758 2.188342 3.393657 15 C 2.306510 2.643748 2.833233 2.660850 2.200001 16 C 2.021888 2.200000 2.908654 3.362519 3.161466 17 H 2.995153 2.955785 2.622169 2.142704 1.994827 18 H 2.533945 2.069563 2.769331 3.623796 3.800636 19 C 2.693886 3.660251 4.035804 3.598998 2.588493 20 C 2.264133 3.120706 4.116845 4.467059 3.906322 21 O 3.017031 3.823024 4.991341 5.519878 5.007124 22 O 3.632781 4.653984 4.851064 4.092914 2.889411 23 O 2.653041 3.850574 4.628828 4.537650 3.603249 6 7 8 9 10 6 C 0.000000 7 H 3.505600 0.000000 8 H 2.146320 2.635542 0.000000 9 H 2.130825 2.426431 1.820659 0.000000 10 H 3.428457 4.298870 4.455290 4.813856 0.000000 11 H 2.107305 4.972145 3.885128 4.191515 2.489004 12 H 1.008462 3.957440 2.972469 2.332297 3.797953 13 H 1.123444 4.303706 2.254343 2.660794 4.195658 14 H 3.969002 2.511322 4.050227 4.168825 2.473723 15 C 1.827692 3.428238 3.389677 2.356301 3.550032 16 C 2.452382 2.582726 3.100237 1.587542 4.346848 17 H 2.341333 3.824834 4.026108 3.303866 2.783094 18 H 3.303279 2.046329 3.512122 2.171465 4.525643 19 C 1.741233 4.454112 3.524458 2.587536 4.477730 20 C 2.729697 3.358457 3.023863 1.265220 5.522684 21 O 3.762188 3.757795 3.475207 1.912996 6.596558 22 O 2.347790 5.540933 4.288184 3.680914 4.802986 23 O 2.354645 4.386588 3.294517 2.062895 5.540393 11 12 13 14 15 11 H 0.000000 12 H 2.334175 0.000000 13 H 2.408920 1.714383 0.000000 14 H 4.307987 4.390083 4.927376 0.000000 15 C 2.912645 1.257368 2.837865 3.703560 0.000000 16 C 4.065713 2.178308 3.383231 3.676014 1.368542 17 H 2.571090 1.927568 3.373913 3.336963 1.090792 18 H 4.793906 3.188057 4.276970 3.256809 2.234307 19 C 2.917527 0.786270 2.191613 5.026897 1.503576 20 C 4.680131 2.432814 3.222636 4.986980 2.333954 21 O 5.801150 3.587758 4.070577 5.790812 3.536854 22 O 2.743852 1.593984 2.380570 5.847937 2.508206 23 O 4.085521 1.831980 2.508143 5.626751 2.368637 16 17 18 19 20 16 C 0.000000 17 H 2.242400 0.000000 18 H 1.090498 2.791860 0.000000 19 C 2.315998 2.271703 3.391739 0.000000 20 C 1.512452 3.411538 2.281452 2.288399 0.000000 21 O 2.528440 4.601211 2.952645 3.415374 1.216705 22 O 3.516520 2.921074 4.577123 1.216520 3.417913 23 O 2.365162 3.392980 3.392497 1.411133 1.415987 21 22 23 21 O 0.000000 22 O 4.454362 0.000000 23 O 2.244765 2.243617 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 -0.232981 -0.804940 0.950777 2 6 0 -1.264683 -1.623954 0.251782 3 6 0 -2.389190 -1.086807 -0.222445 4 6 0 -2.592487 0.335171 -0.096512 5 6 0 -1.613429 1.125915 0.383076 6 6 0 -0.344133 0.682905 0.758947 7 1 0 -1.047177 -2.698568 0.158445 8 1 0 -0.292650 -1.028801 2.052818 9 1 0 0.758402 -1.130657 0.569674 10 1 0 -3.573702 0.735895 -0.390573 11 1 0 -1.774168 2.208453 0.497342 12 1 0 0.191492 1.056266 -0.009625 13 1 0 0.041151 1.171669 1.694250 14 1 0 -3.165278 -1.680567 -0.727029 15 6 0 -0.099629 0.375816 -1.026095 16 6 0 0.416994 -0.889841 -0.961906 17 1 0 -1.014169 0.755852 -1.483277 18 1 0 0.027572 -1.831015 -1.351431 19 6 0 0.868920 1.292386 -0.331434 20 6 0 1.719408 -0.827748 -0.195503 21 8 0 2.557194 -1.635773 0.158869 22 8 0 0.889436 2.486483 -0.099848 23 8 0 1.932844 0.520298 0.181639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4619176 0.9834020 0.6833336 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 492.3052701250 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.750534047665 A.U. after 17 cycles Convg = 0.9572D-08 -V/T = 1.0157 ********************************************************************** 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 -- -1.83405 -1.50992 -1.47203 -1.38324 -1.28394 Alpha occ. eigenvalues -- -1.25861 -1.14512 -1.06621 -0.90668 -0.88674 Alpha occ. eigenvalues -- -0.84625 -0.82936 -0.72244 -0.68303 -0.67369 Alpha occ. eigenvalues -- -0.66962 -0.63745 -0.61915 -0.58915 -0.58755 Alpha occ. eigenvalues -- -0.57692 -0.56938 -0.55862 -0.54129 -0.50257 Alpha occ. eigenvalues -- -0.48258 -0.46650 -0.45086 -0.44901 -0.43731 Alpha occ. eigenvalues -- -0.43115 -0.41522 -0.37668 -0.34469 Alpha virt. eigenvalues -- -0.03009 -0.02755 0.01004 0.02592 0.04363 Alpha virt. eigenvalues -- 0.05312 0.05690 0.07076 0.08965 0.09157 Alpha virt. eigenvalues -- 0.10032 0.11270 0.12016 0.12396 0.12585 Alpha virt. eigenvalues -- 0.12864 0.13582 0.13717 0.13884 0.14307 Alpha virt. eigenvalues -- 0.15202 0.15552 0.17410 0.17762 0.17800 Alpha virt. eigenvalues -- 0.18702 0.21447 0.21762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176261 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132247 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162169 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114700 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.185410 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218585 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858119 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872790 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844189 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855038 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.746833 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842577 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855130 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.291658 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.218457 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.782377 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.802467 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.607229 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.663128 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.275331 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.368844 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.281393 Mulliken atomic charges: 1 1 C -0.176261 2 C -0.132247 3 C -0.162169 4 C -0.114700 5 C -0.185410 6 C -0.218585 7 H 0.141881 8 H 0.127210 9 H 0.155811 10 H 0.144962 11 H 0.154930 12 H 0.253167 13 H 0.157423 14 H 0.144870 15 C -0.291658 16 C -0.218457 17 H 0.217623 18 H 0.197533 19 C 0.392771 20 C 0.336872 21 O -0.275331 22 O -0.368844 23 O -0.281393 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106761 2 C 0.009634 3 C -0.017299 4 C 0.030262 5 C -0.030480 6 C -0.061162 15 C -0.074035 16 C -0.020924 19 C 0.645938 20 C 0.336872 21 O -0.275331 22 O -0.368844 23 O -0.281393 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2735 Y= -2.2872 Z= -0.6947 Tot= 5.7899 N-N= 4.923052701250D+02 E-N=-8.828486719448D+02 KE=-4.784677916520D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014166913 -0.152927662 -0.049839498 2 6 -0.005934072 -0.032814965 -0.026665241 3 6 -0.018047773 -0.008114398 0.006528485 4 6 -0.015797856 -0.021376185 0.000810870 5 6 -0.086167873 -0.105566471 0.059681913 6 6 0.021605272 -0.318749646 -0.162140842 7 1 0.000322636 -0.004821293 -0.004245150 8 1 0.001284037 -0.000441862 -0.003277196 9 1 0.004923193 -0.100910373 -0.062085916 10 1 -0.000093744 0.000161917 0.001380410 11 1 -0.002079901 -0.001845862 0.007573256 12 1 -0.216335444 -0.350653255 -0.067627300 13 1 0.008790168 -0.020639616 -0.000531803 14 1 -0.000267950 -0.000783869 -0.000352213 15 6 -0.139897484 0.254872293 -0.019411772 16 6 -0.035194957 0.144950460 0.030520626 17 1 -0.012008688 0.029839718 0.006074133 18 1 -0.000962338 0.015994810 0.000937911 19 6 0.313508985 0.454226220 0.145836968 20 6 0.035114718 0.102454490 0.036379542 21 8 0.023623019 0.026469872 -0.021346926 22 8 0.081851826 0.034036166 0.140743543 23 8 0.055931138 0.056639512 -0.018943799 ------------------------------------------------------------------- Cartesian Forces: Max 0.454226220 RMS 0.111184003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.493765788 RMS 0.067364115 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00760 0.01446 0.01475 0.01622 0.01835 Eigenvalues --- 0.01889 0.02097 0.02282 0.02403 0.02451 Eigenvalues --- 0.02506 0.02530 0.02775 0.03421 0.03670 Eigenvalues --- 0.04785 0.05267 0.05372 0.06631 0.07437 Eigenvalues --- 0.08743 0.11549 0.13209 0.14506 0.15283 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.17790 0.18369 0.19663 0.20093 0.20420 Eigenvalues --- 0.20875 0.21996 0.24332 0.24882 0.28165 Eigenvalues --- 0.29789 0.30950 0.31217 0.31443 0.33641 Eigenvalues --- 0.33643 0.33690 0.33709 0.34721 0.34755 Eigenvalues --- 0.34779 0.37608 0.38412 0.41017 0.43768 Eigenvalues --- 0.46549 0.53312 0.56761 0.85810 0.96858 Eigenvalues --- 0.969421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.30241586D-01 EMin= 7.60015013D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.05003077 RMS(Int)= 0.00104177 Iteration 2 RMS(Cart)= 0.00142636 RMS(Int)= 0.00031762 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00031762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031762 Iteration 1 RMS(Cart)= 0.00004854 RMS(Int)= 0.00002540 Iteration 2 RMS(Cart)= 0.00001705 RMS(Int)= 0.00002815 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00003024 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00003108 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.00003139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81803 -0.03520 0.00000 -0.01944 -0.01952 2.79851 R2 2.84266 -0.00990 0.00000 -0.00112 -0.00105 2.84161 R3 2.12808 0.00230 0.00000 0.00129 0.00129 2.12937 R4 2.09936 0.08473 0.00000 0.03373 0.03360 2.13296 R5 2.51975 0.02767 0.00000 0.01061 0.01063 2.53038 R6 2.07940 0.00243 0.00000 0.00132 0.00132 2.08072 R7 4.15740 0.14141 0.00000 0.00000 0.00000 4.15740 R8 2.72488 0.00579 0.00000 0.00157 0.00149 2.72637 R9 2.07824 0.00031 0.00000 0.00017 0.00017 2.07841 R10 2.54506 0.01255 0.00000 0.00561 0.00549 2.55055 R11 2.07856 0.00077 0.00000 0.00042 0.00042 2.07898 R12 2.63795 0.01398 0.00000 0.00087 0.00116 2.63911 R13 2.07937 0.00724 0.00000 0.00394 0.00394 2.08331 R14 4.15740 0.24711 0.00000 0.00000 0.00000 4.15740 R15 1.90572 0.25269 0.00000 0.12180 0.12229 2.02801 R16 2.12300 0.01852 0.00000 0.01038 0.01038 2.13338 R17 2.39092 0.21326 0.00000 0.11943 0.11913 2.51005 R18 2.37608 0.07369 0.00000 0.04023 0.04103 2.41712 R19 1.48584 0.49377 0.00000 0.16505 0.16607 1.65191 R20 2.58617 0.06238 0.00000 0.02838 0.02815 2.61432 R21 2.06130 0.00804 0.00000 0.00433 0.00433 2.06563 R22 2.84135 0.18606 0.00000 0.07559 0.07480 2.91615 R23 2.06074 0.00345 0.00000 0.00186 0.00186 2.06260 R24 2.85812 0.10187 0.00000 0.06003 0.05976 2.91788 R25 2.29889 0.14518 0.00000 0.04570 0.04570 2.34459 R26 2.66666 0.04806 0.00000 0.02664 0.02670 2.69335 R27 2.29924 0.03624 0.00000 0.01141 0.01141 2.31065 R28 2.67583 0.03609 0.00000 0.01540 0.01565 2.69147 A1 2.01787 -0.00057 0.00000 -0.00003 -0.00036 2.01750 A2 1.88901 0.02233 0.00000 0.01954 0.01975 1.90876 A3 1.87085 -0.06187 0.00000 -0.05119 -0.05110 1.81974 A4 1.89389 -0.00276 0.00000 -0.00047 -0.00056 1.89333 A5 1.88829 0.01050 0.00000 0.00481 0.00433 1.89262 A6 1.90150 0.03480 0.00000 0.02934 0.02928 1.93078 A7 2.12812 0.00680 0.00000 0.00496 0.00513 2.13326 A8 2.02569 -0.00401 0.00000 -0.00291 -0.00299 2.02270 A9 2.12933 -0.00282 0.00000 -0.00206 -0.00215 2.12718 A10 2.07728 0.00081 0.00000 -0.00086 -0.00084 2.07644 A11 2.14221 -0.00044 0.00000 0.00039 0.00036 2.14257 A12 2.06349 -0.00060 0.00000 0.00026 0.00023 2.06372 A13 2.10321 -0.01235 0.00000 -0.00690 -0.00702 2.09619 A14 2.05070 0.00741 0.00000 0.00427 0.00432 2.05502 A15 2.12916 0.00508 0.00000 0.00272 0.00277 2.13193 A16 2.17798 -0.00219 0.00000 0.00337 0.00328 2.18126 A17 2.10414 -0.00245 0.00000 -0.00407 -0.00404 2.10010 A18 2.00103 0.00470 0.00000 0.00077 0.00080 2.00183 A19 1.99919 0.01153 0.00000 0.00292 0.00296 2.00215 A20 2.00880 -0.03172 0.00000 -0.00165 -0.00206 2.00674 A21 1.87423 -0.00901 0.00000 -0.00816 -0.00857 1.86566 A22 1.73173 -0.02653 0.00000 -0.04062 -0.04076 1.69097 A23 1.98006 0.03128 0.00000 0.03141 0.03143 2.01149 A24 1.86635 0.02563 0.00000 0.01746 0.01801 1.88436 A25 2.52369 0.02510 0.00000 -0.00822 -0.00777 2.51591 A26 1.86793 0.09237 0.00000 0.02127 0.02124 1.88916 A27 2.64816 0.04840 0.00000 0.03632 0.03538 2.68355 A28 1.95537 -0.04034 0.00000 -0.01984 -0.02045 1.93492 A29 1.92240 -0.00260 0.00000 0.01095 0.01182 1.93422 A30 2.28945 0.00402 0.00000 0.00024 -0.00008 2.28937 A31 1.87436 -0.02614 0.00000 -0.00557 -0.00462 1.86974 A32 2.11921 0.02073 0.00000 0.00468 0.00342 2.12263 A33 2.27395 0.00119 0.00000 0.00345 0.00368 2.27762 A34 1.88691 0.00117 0.00000 -0.00414 -0.00463 1.88228 A35 2.12228 -0.00226 0.00000 0.00077 0.00100 2.12328 A36 1.80430 0.10431 0.00000 0.05905 0.05861 1.86291 A37 1.91395 -0.07870 0.00000 -0.03726 -0.03665 1.87731 A38 2.34224 0.01319 0.00000 0.01048 0.01063 2.35287 A39 1.89665 -0.00586 0.00000 -0.00310 -0.00383 1.89282 A40 2.04331 -0.00709 0.00000 -0.00627 -0.00600 2.03731 A41 1.20527 0.02367 0.00000 0.01859 0.01815 1.22341 A42 1.75979 -0.02144 0.00000 -0.01161 -0.01150 1.74829 A43 1.75314 0.07656 0.00000 0.03708 0.03720 1.79034 A44 2.36495 0.00485 0.00000 0.00525 0.00511 2.37006 A45 1.87953 0.01902 0.00000 0.00622 0.00587 1.88539 A46 2.03855 -0.02269 0.00000 -0.01078 -0.01101 2.02754 A47 1.88641 0.01040 0.00000 0.00649 0.00670 1.89311 D1 -0.28320 -0.00948 0.00000 -0.00725 -0.00732 -0.29052 D2 2.86743 -0.00607 0.00000 -0.00616 -0.00609 2.86134 D3 1.84460 0.00371 0.00000 0.00717 0.00715 1.85175 D4 -1.28795 0.00713 0.00000 0.00825 0.00838 -1.27958 D5 -2.39004 0.02329 0.00000 0.02456 0.02392 -2.36612 D6 0.76059 0.02670 0.00000 0.02564 0.02515 0.78574 D7 0.38371 -0.01125 0.00000 -0.01051 -0.01033 0.37338 D8 -1.60779 0.03782 0.00000 0.04189 0.04211 -1.56568 D9 2.59976 0.03134 0.00000 0.02660 0.02669 2.62645 D10 -1.74148 -0.03789 0.00000 -0.03565 -0.03556 -1.77704 D11 2.55020 0.01118 0.00000 0.01675 0.01688 2.56708 D12 0.47456 0.00469 0.00000 0.00146 0.00146 0.47602 D13 2.48109 -0.08360 0.00000 -0.07297 -0.07274 2.40835 D14 0.48958 -0.03453 0.00000 -0.02057 -0.02030 0.46929 D15 -1.58605 -0.04101 0.00000 -0.03586 -0.03572 -1.62177 D16 1.81272 -0.04083 0.00000 -0.03670 -0.03607 1.77665 D17 -0.37438 -0.00809 0.00000 -0.00778 -0.00768 -0.38205 D18 -2.43012 -0.02991 0.00000 -0.02613 -0.02623 -2.45636 D19 0.03804 0.01767 0.00000 0.01479 0.01473 0.05277 D20 -3.12578 0.00534 0.00000 0.00392 0.00400 -3.12178 D21 -3.11312 0.01405 0.00000 0.01363 0.01342 -3.09970 D22 0.00624 0.00172 0.00000 0.00277 0.00270 0.00894 D23 0.10278 -0.00399 0.00000 -0.00447 -0.00431 0.09847 D24 -3.02270 -0.01372 0.00000 -0.01039 -0.01029 -3.03300 D25 -3.01759 0.00778 0.00000 0.00590 0.00593 -3.01167 D26 0.14011 -0.00195 0.00000 -0.00002 -0.00006 0.14005 D27 0.03008 -0.02145 0.00000 -0.01517 -0.01513 0.01495 D28 -3.12138 -0.01294 0.00000 -0.00611 -0.00622 -3.12760 D29 -3.12836 -0.01125 0.00000 -0.00897 -0.00886 -3.13723 D30 0.00336 -0.00274 0.00000 0.00009 0.00005 0.00341 D31 -0.27676 0.02765 0.00000 0.02191 0.02173 -0.25503 D32 1.87222 -0.02216 0.00000 -0.00510 -0.00514 1.86708 D33 -2.43729 0.00423 0.00000 0.00434 0.00401 -2.43329 D34 2.87418 0.01962 0.00000 0.01334 0.01329 2.88748 D35 -1.26002 -0.03018 0.00000 -0.01367 -0.01358 -1.27361 D36 0.71365 -0.00379 0.00000 -0.00423 -0.00443 0.70921 D37 0.89857 0.03257 0.00000 0.02914 0.02972 0.92829 D38 -1.36422 0.03340 0.00000 0.01578 0.01621 -1.34801 D39 -1.24356 0.05183 0.00000 0.05327 0.05321 -1.19035 D40 2.77684 0.05266 0.00000 0.03992 0.03969 2.81654 D41 2.97858 0.01996 0.00000 0.03017 0.03040 3.00898 D42 0.71580 0.02079 0.00000 0.01682 0.01688 0.73268 D43 -1.00240 0.02112 0.00000 0.01745 0.01733 -0.98507 D44 2.92846 0.01102 0.00000 0.00979 0.00993 2.93839 D45 0.83168 0.01709 0.00000 0.01291 0.01333 0.84502 D46 -1.24048 0.05748 0.00000 0.01546 0.01498 -1.22550 D47 1.46171 -0.00839 0.00000 0.00073 0.00031 1.46203 D48 -1.62181 -0.00667 0.00000 -0.00312 -0.00272 -1.62453 D49 0.56988 0.00530 0.00000 0.00495 0.00472 0.57460 D50 2.57322 -0.09608 0.00000 -0.02337 -0.02284 2.55038 D51 -0.55697 -0.10661 0.00000 -0.03202 -0.03162 -0.58859 D52 -0.00908 -0.00557 0.00000 -0.00613 -0.00618 -0.01526 D53 -3.13926 -0.01610 0.00000 -0.01479 -0.01496 3.12896 D54 -3.13094 0.07809 0.00000 0.03285 0.03259 -3.09835 D55 0.02206 0.06757 0.00000 0.02420 0.02380 0.04586 D56 -3.12991 -0.05855 0.00000 -0.04079 -0.04097 3.11231 D57 -0.03924 -0.05277 0.00000 -0.01266 -0.01262 -0.05186 D58 0.02909 0.01541 0.00000 -0.00636 -0.00667 0.02241 D59 3.11976 0.02118 0.00000 0.02177 0.02168 3.14144 D60 1.65445 0.02308 0.00000 0.01594 0.01615 1.67060 D61 3.12257 0.01351 0.00000 0.01561 0.01571 3.13828 D62 0.00183 -0.06184 0.00000 -0.02832 -0.02811 -0.02629 D63 -1.47693 0.01363 0.00000 0.00816 0.00828 -1.46865 D64 -0.00880 0.00406 0.00000 0.00783 0.00783 -0.00097 D65 -3.12955 -0.07129 0.00000 -0.03610 -0.03599 3.11765 D66 1.09355 -0.05284 0.00000 -0.02672 -0.02661 1.06694 D67 0.04013 0.01354 0.00000 -0.00529 -0.00526 0.03487 D68 3.14073 0.01886 0.00000 0.01790 0.01780 -3.12466 D69 -1.26877 -0.02100 0.00000 -0.01075 -0.01061 -1.27938 D70 -0.02656 0.02654 0.00000 0.01953 0.01935 -0.00720 D71 3.13140 -0.03289 0.00000 -0.01514 -0.01486 3.11654 Item Value Threshold Converged? Maximum Force 0.475485 0.000450 NO RMS Force 0.062412 0.000300 NO Maximum Displacement 0.238582 0.001800 NO RMS Displacement 0.050313 0.001200 NO Predicted change in Energy=-2.239908D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430118 -0.933955 -1.039474 2 6 0 -0.971324 -0.768348 -1.488493 3 6 0 -2.013094 -1.043935 -0.693675 4 6 0 -1.764623 -1.455141 0.666711 5 6 0 -0.507147 -1.448412 1.156988 6 6 0 0.626827 -1.048025 0.446948 7 1 0 -1.106322 -0.413363 -2.521990 8 1 0 0.874136 -1.846295 -1.529570 9 1 0 0.949310 0.002127 -1.397508 10 1 0 -2.626493 -1.776898 1.270014 11 1 0 -0.311374 -1.774416 2.191770 12 1 0 0.775618 -0.115733 0.957241 13 1 0 1.545558 -1.683903 0.608468 14 1 0 -3.057162 -0.941488 -1.023969 15 6 0 -0.186955 0.667879 0.648276 16 6 0 -0.088255 1.073252 -0.670753 17 1 0 -1.058988 0.480020 1.280017 18 1 0 -0.865532 1.292045 -1.405122 19 6 0 1.249654 0.575964 1.204197 20 6 0 1.411515 1.188587 -1.019407 21 8 0 2.060181 1.493294 -2.010109 22 8 0 1.744240 0.294893 2.306796 23 8 0 2.161321 0.871325 0.149213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480906 0.000000 3 C 2.470012 1.339018 0.000000 4 C 2.828355 2.397063 1.442733 0.000000 5 C 2.442863 2.770653 2.420008 1.349690 0.000000 6 C 1.503714 2.525517 2.875800 2.435790 1.396555 7 H 2.197616 1.101070 2.136022 3.418549 3.868491 8 H 1.126815 2.137611 3.111045 3.455388 3.046941 9 H 1.128715 2.071411 3.219544 3.708108 3.278839 10 H 3.922647 3.371367 2.183934 1.100146 2.147629 11 H 3.420106 3.871956 3.428593 2.130651 1.102442 12 H 2.185343 3.075601 3.371053 2.886389 1.860488 13 H 2.126580 3.401496 3.843064 3.318587 2.137738 14 H 3.487323 2.143940 1.099849 2.189268 3.393542 15 C 2.407312 2.691424 2.840057 2.645107 2.199999 16 C 2.105598 2.200000 2.861471 3.315387 3.142435 17 H 3.097870 3.038216 2.669873 2.149166 2.009606 18 H 2.601438 2.064791 2.698121 3.556387 3.768681 19 C 2.825873 3.740388 4.107496 3.674255 2.680798 20 C 2.338531 3.118903 4.101001 4.463199 3.920679 21 O 3.080710 3.818001 4.976154 5.521573 5.027456 22 O 3.799277 4.786333 4.991277 4.250249 3.070816 23 O 2.769310 3.896674 4.669521 4.592743 3.676617 6 7 8 9 10 6 C 0.000000 7 H 3.495882 0.000000 8 H 2.145930 2.638258 0.000000 9 H 2.146819 2.379646 1.854658 0.000000 10 H 3.434063 4.306906 4.482956 4.802809 0.000000 11 H 2.110040 4.970306 3.906273 4.198613 2.491871 12 H 1.073175 3.966778 3.031299 2.364086 3.798902 13 H 1.128935 4.294939 2.246861 2.687406 4.225199 14 H 3.968214 2.515703 4.065638 4.133008 2.479061 15 C 1.909739 3.473458 3.491418 2.433014 3.509250 16 C 2.502082 2.583325 3.191789 1.658922 4.281657 17 H 2.422994 3.905846 4.128255 3.380944 2.747882 18 H 3.336649 2.052752 3.590420 2.226566 4.435735 19 C 1.897019 4.518171 3.671762 2.681113 4.534844 20 C 2.787179 3.341183 3.124028 1.328262 5.508272 21 O 3.814438 3.731502 3.576378 1.957778 6.589255 22 O 2.551681 5.651947 4.478780 3.799933 4.946771 23 O 2.475323 4.411716 3.443924 2.148679 5.585020 11 12 13 14 15 11 H 0.000000 12 H 2.335988 0.000000 13 H 2.441973 1.781462 0.000000 14 H 4.309768 4.392865 4.939743 0.000000 15 C 2.891826 1.279083 2.921312 3.691146 0.000000 16 C 4.043888 2.193245 3.450747 3.605323 1.383440 17 H 2.544151 1.955731 3.452130 3.364779 1.093082 18 H 4.758982 3.202494 4.327143 3.152331 2.250887 19 C 2.989380 0.874153 2.355728 5.080950 1.543160 20 C 4.696743 2.452092 3.304413 4.950386 2.367998 21 O 5.827349 3.611681 4.149261 5.752203 3.577422 22 O 2.919044 1.711182 2.615230 5.972947 2.572804 23 O 4.157668 1.883445 2.668196 5.647585 2.409327 16 17 18 19 20 16 C 0.000000 17 H 2.258262 0.000000 18 H 1.091480 2.811900 0.000000 19 C 2.356424 2.311878 3.434433 0.000000 20 C 1.544077 3.448595 2.311801 2.312125 0.000000 21 O 2.566338 4.645522 2.994380 3.439508 1.222745 22 O 3.581854 2.991092 4.645811 1.240702 3.460206 23 O 2.402854 3.435437 3.428528 1.425260 1.424267 21 22 23 21 O 0.000000 22 O 4.491287 0.000000 23 O 2.249388 2.271870 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 -0.332095 -0.824579 1.010433 2 6 0 -1.351451 -1.575210 0.241961 3 6 0 -2.434352 -0.982462 -0.276636 4 6 0 -2.582965 0.445893 -0.138078 5 6 0 -1.588917 1.180485 0.404054 6 6 0 -0.367685 0.670077 0.849521 7 1 0 -1.170404 -2.655560 0.130511 8 1 0 -0.435407 -1.068456 2.105679 9 1 0 0.652825 -1.203418 0.609920 10 1 0 -3.526662 0.897956 -0.477780 11 1 0 -1.703815 2.270366 0.523788 12 1 0 0.232589 1.053882 0.046981 13 1 0 0.016289 1.113156 1.814269 14 1 0 -3.205902 -1.534446 -0.833135 15 6 0 -0.091240 0.436942 -1.025667 16 6 0 0.335926 -0.878290 -0.985664 17 1 0 -0.970635 0.894217 -1.486526 18 1 0 -0.114607 -1.782761 -1.398314 19 6 0 0.988845 1.287115 -0.324265 20 6 0 1.665493 -0.920381 -0.201667 21 8 0 2.459002 -1.788660 0.132311 22 8 0 1.138868 2.497981 -0.099237 23 8 0 1.999178 0.412870 0.172008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4079035 0.9577301 0.6682374 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 487.0544819741 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.540745162014 A.U. after 16 cycles Convg = 0.3963D-08 -V/T = 1.0114 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 0.000408947 -0.109433335 -0.035703313 2 6 -0.015965876 -0.034567234 -0.024456362 3 6 -0.014244885 -0.007065430 0.004480958 4 6 -0.012922369 -0.020517082 -0.001320252 5 6 -0.082575323 -0.098170768 0.056882146 6 6 0.046363003 -0.239081176 -0.121857884 7 1 -0.000435373 -0.005127670 -0.004193438 8 1 0.000907420 0.002209237 -0.002862105 9 1 0.009018798 -0.086972175 -0.045510143 10 1 0.000361674 0.000503471 0.001056003 11 1 -0.002400769 -0.001288363 0.006044960 12 1 -0.115572051 -0.285497484 -0.054524832 13 1 0.001365884 -0.008345134 0.003144063 14 1 0.000164934 -0.000833007 -0.000399462 15 6 -0.095490244 0.233094413 -0.028991452 16 6 -0.004344704 0.117767830 0.047463083 17 1 -0.006401082 0.027529915 0.004926708 18 1 0.001508408 0.014886319 0.002716344 19 6 0.218883093 0.328503480 0.125958795 20 6 0.012875404 0.080402776 0.038662982 21 8 0.009163595 0.017698855 -0.005934373 22 8 0.033000174 0.036324455 0.045388719 23 8 0.016331342 0.037978108 -0.010971146 ------------------------------------------------------------------- Cartesian Forces: Max 0.328503480 RMS 0.083906898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.346969371 RMS 0.048153431 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.10D-01 DEPred=-2.24D-01 R= 9.37D-01 SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D-01 1.0568D+00 Trust test= 9.37D-01 RLast= 3.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08908568 RMS(Int)= 0.01047594 Iteration 2 RMS(Cart)= 0.01600475 RMS(Int)= 0.00182396 Iteration 3 RMS(Cart)= 0.00012557 RMS(Int)= 0.00182029 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00182029 Iteration 1 RMS(Cart)= 0.00030281 RMS(Int)= 0.00015082 Iteration 2 RMS(Cart)= 0.00010370 RMS(Int)= 0.00016693 Iteration 3 RMS(Cart)= 0.00003556 RMS(Int)= 0.00017883 Iteration 4 RMS(Cart)= 0.00001219 RMS(Int)= 0.00018349 Iteration 5 RMS(Cart)= 0.00000418 RMS(Int)= 0.00018514 Iteration 6 RMS(Cart)= 0.00000143 RMS(Int)= 0.00018572 Iteration 7 RMS(Cart)= 0.00000049 RMS(Int)= 0.00018592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79851 -0.01733 -0.03904 0.00000 -0.03936 2.75915 R2 2.84161 -0.01082 -0.00211 0.00000 -0.00157 2.84004 R3 2.12937 -0.00019 0.00259 0.00000 0.00259 2.13196 R4 2.13296 0.05392 0.06721 0.00000 0.06630 2.19927 R5 2.53038 0.02049 0.02126 0.00000 0.02136 2.55173 R6 2.08072 0.00234 0.00265 0.00000 0.00265 2.08337 R7 4.15740 0.12812 0.00000 0.00000 0.00000 4.15740 R8 2.72637 0.00262 0.00298 0.00000 0.00241 2.72878 R9 2.07841 -0.00011 0.00034 0.00000 0.00034 2.07875 R10 2.55055 0.00876 0.01097 0.00000 0.01022 2.56076 R11 2.07898 0.00015 0.00084 0.00000 0.00084 2.07982 R12 2.63911 0.03213 0.00232 0.00000 0.00354 2.64265 R13 2.08331 0.00563 0.00788 0.00000 0.00788 2.09120 R14 4.15740 0.20992 0.00000 0.00000 0.00000 4.15740 R15 2.02801 0.16635 0.24458 0.00000 0.24711 2.27511 R16 2.13338 0.00626 0.02075 0.00000 0.02075 2.15413 R17 2.51005 0.16004 0.23826 0.00000 0.23614 2.74619 R18 2.41712 0.07786 0.08207 0.00000 0.08592 2.50304 R19 1.65191 0.34697 0.33215 0.00000 0.33767 1.98958 R20 2.61432 0.02255 0.05631 0.00000 0.05520 2.66953 R21 2.06563 0.00322 0.00866 0.00000 0.00866 2.07428 R22 2.91615 0.11572 0.14961 0.00000 0.14531 3.06146 R23 2.06260 0.00008 0.00371 0.00000 0.00371 2.06631 R24 2.91788 0.05423 0.11952 0.00000 0.11811 3.03599 R25 2.34459 0.04526 0.09139 0.00000 0.09139 2.43598 R26 2.69335 0.01267 0.05339 0.00000 0.05360 2.74695 R27 2.31065 0.01408 0.02283 0.00000 0.02283 2.33348 R28 2.69147 0.01177 0.03130 0.00000 0.03251 2.72398 A1 2.01750 -0.00308 -0.00073 0.00000 -0.00275 2.01476 A2 1.90876 0.01834 0.03950 0.00000 0.04083 1.94959 A3 1.81974 -0.04585 -0.10221 0.00000 -0.10205 1.71769 A4 1.89333 -0.00055 -0.00111 0.00000 -0.00168 1.89165 A5 1.89262 0.00597 0.00867 0.00000 0.00643 1.89904 A6 1.93078 0.02583 0.05856 0.00000 0.05803 1.98882 A7 2.13326 0.00876 0.01027 0.00000 0.01128 2.14453 A8 2.02270 -0.00436 -0.00598 0.00000 -0.00648 2.01622 A9 2.12718 -0.00444 -0.00430 0.00000 -0.00483 2.12235 A10 2.07644 0.00150 -0.00167 0.00000 -0.00158 2.07487 A11 2.14257 -0.00097 0.00072 0.00000 0.00055 2.14311 A12 2.06372 -0.00081 0.00046 0.00000 0.00028 2.06400 A13 2.09619 -0.00981 -0.01403 0.00000 -0.01473 2.08146 A14 2.05502 0.00602 0.00863 0.00000 0.00893 2.06395 A15 2.13193 0.00388 0.00554 0.00000 0.00584 2.13777 A16 2.18126 -0.00133 0.00655 0.00000 0.00627 2.18753 A17 2.10010 -0.00283 -0.00807 0.00000 -0.00801 2.09209 A18 2.00183 0.00416 0.00159 0.00000 0.00164 2.00347 A19 2.00215 0.00667 0.00592 0.00000 0.00607 2.00823 A20 2.00674 -0.02749 -0.00411 0.00000 -0.00659 2.00015 A21 1.86566 -0.00225 -0.01713 0.00000 -0.01942 1.84625 A22 1.69097 -0.02122 -0.08153 0.00000 -0.08242 1.60854 A23 2.01149 0.02416 0.06286 0.00000 0.06294 2.07443 A24 1.88436 0.01928 0.03602 0.00000 0.03942 1.92378 A25 2.51591 0.01330 -0.01554 0.00000 -0.01314 2.50277 A26 1.88916 0.08089 0.04247 0.00000 0.04151 1.93067 A27 2.68355 0.04052 0.07077 0.00000 0.06506 2.74861 A28 1.93492 -0.03434 -0.04091 0.00000 -0.04385 1.89106 A29 1.93422 0.00216 0.02363 0.00000 0.02829 1.96251 A30 2.28937 0.00406 -0.00016 0.00000 -0.00208 2.28729 A31 1.86974 -0.01569 -0.00925 0.00000 -0.00408 1.86566 A32 2.12263 0.00868 0.00684 0.00000 -0.00008 2.12255 A33 2.27762 0.00250 0.00735 0.00000 0.00869 2.28631 A34 1.88228 -0.00017 -0.00925 0.00000 -0.01216 1.87012 A35 2.12328 -0.00230 0.00200 0.00000 0.00337 2.12665 A36 1.86291 0.06074 0.11723 0.00000 0.11459 1.97750 A37 1.87731 -0.05750 -0.07330 0.00000 -0.06943 1.80788 A38 2.35287 0.00823 0.02126 0.00000 0.02196 2.37483 A39 1.89282 -0.00622 -0.00766 0.00000 -0.01161 1.88121 A40 2.03731 -0.00184 -0.01200 0.00000 -0.01062 2.02669 A41 1.22341 0.02809 0.03630 0.00000 0.03317 1.25658 A42 1.74829 -0.01963 -0.02300 0.00000 -0.02200 1.72629 A43 1.79034 0.04989 0.07440 0.00000 0.07486 1.86520 A44 2.37006 0.00254 0.01022 0.00000 0.00929 2.37935 A45 1.88539 0.01173 0.01173 0.00000 0.00990 1.89529 A46 2.02754 -0.01525 -0.02202 0.00000 -0.02332 2.00422 A47 1.89311 0.00830 0.01339 0.00000 0.01462 1.90773 D1 -0.29052 -0.00982 -0.01464 0.00000 -0.01505 -0.30557 D2 2.86134 -0.00483 -0.01218 0.00000 -0.01169 2.84965 D3 1.85175 0.00181 0.01430 0.00000 0.01412 1.86587 D4 -1.27958 0.00679 0.01676 0.00000 0.01749 -1.26209 D5 -2.36612 0.01602 0.04784 0.00000 0.04387 -2.32225 D6 0.78574 0.02101 0.05029 0.00000 0.04723 0.83297 D7 0.37338 -0.01036 -0.02066 0.00000 -0.01969 0.35369 D8 -1.56568 0.03105 0.08423 0.00000 0.08563 -1.48005 D9 2.62645 0.02524 0.05337 0.00000 0.05376 2.68021 D10 -1.77704 -0.03190 -0.07112 0.00000 -0.07061 -1.84765 D11 2.56708 0.00951 0.03377 0.00000 0.03471 2.60179 D12 0.47602 0.00370 0.00291 0.00000 0.00284 0.47886 D13 2.40835 -0.06613 -0.14548 0.00000 -0.14416 2.26419 D14 0.46929 -0.02472 -0.04059 0.00000 -0.03884 0.43045 D15 -1.62177 -0.03053 -0.07144 0.00000 -0.07071 -1.69248 D16 1.77665 -0.03335 -0.07213 0.00000 -0.06848 1.70817 D17 -0.38205 -0.00673 -0.01535 0.00000 -0.01469 -0.39674 D18 -2.45636 -0.02491 -0.05247 0.00000 -0.05316 -2.50952 D19 0.05277 0.01565 0.02945 0.00000 0.02914 0.08191 D20 -3.12178 0.00565 0.00800 0.00000 0.00850 -3.11328 D21 -3.09970 0.01037 0.02685 0.00000 0.02557 -3.07413 D22 0.00894 0.00038 0.00540 0.00000 0.00493 0.01387 D23 0.09847 -0.00243 -0.00861 0.00000 -0.00758 0.09089 D24 -3.03300 -0.01205 -0.02059 0.00000 -0.02003 -3.05302 D25 -3.01167 0.00712 0.01186 0.00000 0.01211 -2.99956 D26 0.14005 -0.00250 -0.00011 0.00000 -0.00034 0.13971 D27 0.01495 -0.02006 -0.03026 0.00000 -0.03008 -0.01513 D28 -3.12760 -0.01270 -0.01244 0.00000 -0.01325 -3.14085 D29 -3.13723 -0.00999 -0.01773 0.00000 -0.01707 3.12889 D30 0.00341 -0.00264 0.00009 0.00000 -0.00024 0.00317 D31 -0.25503 0.02455 0.04346 0.00000 0.04256 -0.21247 D32 1.86708 -0.01810 -0.01029 0.00000 -0.01090 1.85618 D33 -2.43329 0.00032 0.00801 0.00000 0.00590 -2.42739 D34 2.88748 0.01757 0.02659 0.00000 0.02649 2.91396 D35 -1.27361 -0.02508 -0.02717 0.00000 -0.02697 -1.30057 D36 0.70921 -0.00667 -0.00887 0.00000 -0.01017 0.69904 D37 0.92829 0.02229 0.05944 0.00000 0.06258 0.99087 D38 -1.34801 0.02218 0.03241 0.00000 0.03492 -1.31309 D39 -1.19035 0.03925 0.10642 0.00000 0.10575 -1.08460 D40 2.81654 0.03913 0.07939 0.00000 0.07809 2.89463 D41 3.00898 0.01584 0.06079 0.00000 0.06186 3.07084 D42 0.73268 0.01572 0.03376 0.00000 0.03421 0.76689 D43 -0.98507 0.01257 0.03467 0.00000 0.03401 -0.95106 D44 2.93839 0.00641 0.01985 0.00000 0.02077 2.95915 D45 0.84502 0.01320 0.02667 0.00000 0.02924 0.87426 D46 -1.22550 0.03657 0.02995 0.00000 0.02691 -1.19859 D47 1.46203 -0.00848 0.00063 0.00000 -0.00196 1.46007 D48 -1.62453 0.00083 -0.00545 0.00000 -0.00351 -1.62804 D49 0.57460 0.00103 0.00945 0.00000 0.00819 0.58280 D50 2.55038 -0.06636 -0.04567 0.00000 -0.04215 2.50823 D51 -0.58859 -0.07719 -0.06324 0.00000 -0.06050 -0.64908 D52 -0.01526 -0.00466 -0.01235 0.00000 -0.01264 -0.02789 D53 3.12896 -0.01548 -0.02992 0.00000 -0.03098 3.09798 D54 -3.09835 0.05472 0.06517 0.00000 0.06355 -3.03481 D55 0.04586 0.04389 0.04761 0.00000 0.04521 0.09107 D56 3.11231 -0.04149 -0.08194 0.00000 -0.08283 3.02948 D57 -0.05186 -0.03163 -0.02524 0.00000 -0.02495 -0.07681 D58 0.02241 0.01107 -0.01335 0.00000 -0.01534 0.00707 D59 3.14144 0.02093 0.04336 0.00000 0.04253 -3.09922 D60 1.67060 0.01473 0.03230 0.00000 0.03358 1.70418 D61 3.13828 0.01399 0.03141 0.00000 0.03193 -3.11298 D62 -0.02629 -0.04429 -0.05623 0.00000 -0.05454 -0.08083 D63 -1.46865 0.00505 0.01656 0.00000 0.01728 -1.45138 D64 -0.00097 0.00431 0.01567 0.00000 0.01562 0.01465 D65 3.11765 -0.05398 -0.07197 0.00000 -0.07085 3.04679 D66 1.06694 -0.02216 -0.05322 0.00000 -0.05293 1.01400 D67 0.03487 0.00357 -0.01053 0.00000 -0.01032 0.02455 D68 -3.12466 0.01156 0.03560 0.00000 0.03489 -3.08977 D69 -1.27938 -0.02228 -0.02121 0.00000 -0.02004 -1.29942 D70 -0.00720 0.02262 0.03871 0.00000 0.03750 0.03030 D71 3.11654 -0.02247 -0.02972 0.00000 -0.02786 3.08868 Item Value Threshold Converged? Maximum Force 0.330829 0.000450 NO RMS Force 0.042803 0.000300 NO Maximum Displacement 0.503677 0.001800 NO RMS Displacement 0.101880 0.001200 NO Predicted change in Energy=-1.914727D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446257 -1.079406 -1.092706 2 6 0 -0.920592 -0.805077 -1.526644 3 6 0 -1.995320 -1.005296 -0.734034 4 6 0 -1.785832 -1.414558 0.634829 5 6 0 -0.522224 -1.484066 1.119340 6 6 0 0.639239 -1.204225 0.392498 7 1 0 -1.025439 -0.432103 -2.558797 8 1 0 0.862202 -2.005584 -1.584625 9 1 0 0.941368 -0.089912 -1.453540 10 1 0 -2.667781 -1.657012 1.246942 11 1 0 -0.350033 -1.797190 2.166668 12 1 0 0.801165 -0.158387 0.966492 13 1 0 1.550235 -1.875185 0.531462 14 1 0 -3.026414 -0.822772 -1.071071 15 6 0 -0.214471 0.660804 0.738787 16 6 0 -0.173455 1.053749 -0.617495 17 1 0 -1.062791 0.473088 1.409590 18 1 0 -0.977396 1.243930 -1.333826 19 6 0 1.308867 0.705990 1.288308 20 6 0 1.373805 1.226081 -1.014207 21 8 0 2.005667 1.565217 -2.019459 22 8 0 1.888339 0.561427 2.430674 23 8 0 2.175812 1.029959 0.167383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460080 0.000000 3 C 2.468894 1.350319 0.000000 4 C 2.842345 2.406673 1.444010 0.000000 5 C 2.448439 2.760607 2.415414 1.355096 0.000000 6 C 1.502882 2.505095 2.872203 2.446208 1.398430 7 H 2.175847 1.102470 2.144524 3.426756 3.858567 8 H 1.128183 2.150100 3.144759 3.505334 3.082213 9 H 1.163802 1.995921 3.159076 3.681520 3.271922 10 H 3.937615 3.386922 2.191164 1.100591 2.156294 11 H 3.431154 3.866573 3.427556 2.134118 1.106614 12 H 2.283536 3.098126 3.380736 2.894913 1.879401 13 H 2.118952 3.389088 3.863825 3.369303 2.189443 14 H 3.482208 2.154611 1.100029 2.190742 3.392076 15 C 2.611371 2.789192 2.848950 2.605209 2.200000 16 C 2.271612 2.200000 2.751807 3.203219 3.094954 17 H 3.308920 3.205526 2.765927 2.164775 2.051074 18 H 2.735474 2.058843 2.540658 3.405397 3.696913 19 C 3.098543 3.895865 4.235094 3.808007 2.859683 20 C 2.486319 3.106840 4.050747 4.435719 3.935968 21 O 3.206971 3.797915 4.926232 5.504523 5.053753 22 O 4.145618 5.041606 5.249077 4.541928 3.422638 23 O 3.004764 3.978040 4.727912 4.678545 3.808666 6 7 8 9 10 6 C 0.000000 7 H 3.475265 0.000000 8 H 2.144971 2.643490 0.000000 9 H 2.177345 2.281889 1.921782 0.000000 10 H 3.445500 4.322191 4.538727 4.772249 0.000000 11 H 2.116116 4.964842 3.947802 4.205761 2.497500 12 H 1.203938 3.979832 3.150247 2.425057 3.789211 13 H 1.139917 4.273907 2.228950 2.738275 4.283826 14 H 3.965420 2.523857 4.096842 4.052982 2.489530 15 C 2.080161 3.567376 3.696902 2.589563 3.413096 16 C 2.603652 2.588877 3.371563 1.802710 4.128682 17 H 2.597068 4.070486 4.337595 3.539935 2.672035 18 H 3.403993 2.076523 3.742507 2.339898 4.234764 19 C 2.213549 4.641600 3.975661 2.878584 4.625929 20 C 2.902550 3.300258 3.321260 1.453221 5.455221 21 O 3.918478 3.669847 3.774548 2.047547 6.549294 22 O 2.971858 5.862766 4.874948 4.050693 5.203934 23 O 2.720902 4.451706 3.742942 2.324941 5.643195 11 12 13 14 15 11 H 0.000000 12 H 2.334814 0.000000 13 H 2.508186 1.922954 0.000000 14 H 4.312246 4.386734 4.961996 0.000000 15 C 2.845867 1.324552 3.096516 3.658362 0.000000 16 C 3.988810 2.219949 3.587459 3.444770 1.412653 17 H 2.497069 2.017282 3.621242 3.418881 1.097662 18 H 4.679259 3.228194 4.426861 2.922118 2.284254 19 C 3.128797 1.052840 2.700655 5.167054 1.620053 20 C 4.714845 2.483514 3.469593 4.854170 2.432107 21 O 5.863341 3.652060 4.307086 5.650113 3.654435 22 O 3.262374 1.960589 3.107796 6.191367 2.700772 23 O 4.286001 1.985043 2.993954 5.659464 2.485201 16 17 18 19 20 16 C 0.000000 17 H 2.288484 0.000000 18 H 1.093444 2.850934 0.000000 19 C 2.439324 2.386150 3.520222 0.000000 20 C 1.606578 3.518351 2.372893 2.361417 0.000000 21 O 2.641151 4.729330 3.077659 3.487854 1.234825 22 O 3.712777 3.124034 4.780137 1.289064 3.545944 23 O 2.477025 3.513080 3.498875 1.453624 1.441469 21 22 23 21 O 0.000000 22 O 4.563446 0.000000 23 O 2.257814 2.329088 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 -0.550437 -0.851668 1.119096 2 6 0 -1.520270 -1.460170 0.213015 3 6 0 -2.496958 -0.754535 -0.396507 4 6 0 -2.530732 0.679177 -0.227703 5 6 0 -1.526476 1.290577 0.446053 6 6 0 -0.431620 0.643728 1.027848 7 1 0 -1.414349 -2.547433 0.064419 8 1 0 -0.753524 -1.127521 2.194019 9 1 0 0.415437 -1.332128 0.682426 10 1 0 -3.377999 1.234618 -0.657729 11 1 0 -1.542571 2.388696 0.581953 12 1 0 0.314724 1.035663 0.168300 13 1 0 -0.069165 0.989007 2.051968 14 1 0 -3.242812 -1.218710 -1.058556 15 6 0 -0.050056 0.566808 -1.015571 16 6 0 0.179507 -0.826972 -1.031901 17 1 0 -0.837056 1.173294 -1.482120 18 1 0 -0.384508 -1.641465 -1.494618 19 6 0 1.234009 1.247080 -0.299345 20 6 0 1.535385 -1.093410 -0.212328 21 8 0 2.225019 -2.075640 0.078228 22 8 0 1.650040 2.448443 -0.086437 23 8 0 2.104655 0.177482 0.159959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3195500 0.9059060 0.6413577 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.7755145112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.311749728884 A.U. after 17 cycles Convg = 0.5170D-08 -V/T = 1.0066 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 0.020625364 -0.040022113 -0.014780402 2 6 -0.039024084 -0.036261968 -0.022323923 3 6 -0.007444729 -0.007060260 0.000807939 4 6 -0.007947353 -0.019429177 -0.005958031 5 6 -0.077099098 -0.086042288 0.052213097 6 6 0.071303248 -0.116550236 -0.070137406 7 1 -0.002164399 -0.005360500 -0.004121218 8 1 0.000416951 0.007273771 -0.002864966 9 1 0.015401852 -0.069886160 -0.022016671 10 1 0.001355577 0.001071693 0.000380235 11 1 -0.002806107 -0.000459444 0.003091156 12 1 -0.001359361 -0.187687400 -0.035396463 13 1 -0.010334843 0.005710506 0.008365427 14 1 0.000970642 -0.000870837 -0.000514204 15 6 -0.030109420 0.195280790 -0.046415160 16 6 0.044411113 0.071633789 0.073776482 17 1 0.002717608 0.024120923 0.002681197 18 1 0.005950433 0.014634917 0.005599100 19 6 0.119054481 0.159966858 0.097934741 20 6 -0.009104740 0.053219998 0.040685986 21 8 -0.014961055 0.000546953 0.022245513 22 8 -0.043166620 0.025718338 -0.087018766 23 8 -0.036685460 0.010451846 0.003766335 ------------------------------------------------------------------- Cartesian Forces: Max 0.195280790 RMS 0.055047574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.152519977 RMS 0.027790672 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.550 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.91397. Iteration 1 RMS(Cart)= 0.08524872 RMS(Int)= 0.00833258 Iteration 2 RMS(Cart)= 0.01211687 RMS(Int)= 0.00198500 Iteration 3 RMS(Cart)= 0.00007687 RMS(Int)= 0.00198375 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00198375 Iteration 1 RMS(Cart)= 0.00038321 RMS(Int)= 0.00017697 Iteration 2 RMS(Cart)= 0.00012326 RMS(Int)= 0.00019542 Iteration 3 RMS(Cart)= 0.00004106 RMS(Int)= 0.00020859 Iteration 4 RMS(Cart)= 0.00001376 RMS(Int)= 0.00021360 Iteration 5 RMS(Cart)= 0.00000461 RMS(Int)= 0.00021534 Iteration 6 RMS(Cart)= 0.00000155 RMS(Int)= 0.00021593 Iteration 7 RMS(Cart)= 0.00000052 RMS(Int)= 0.00021613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75915 0.01657 -0.03597 0.00000 -0.03608 2.72307 R2 2.84004 -0.01012 -0.00144 0.00000 -0.00074 2.83929 R3 2.13196 -0.00457 0.00236 0.00000 0.00236 2.13432 R4 2.19927 0.00837 0.06060 0.00000 0.05922 2.25849 R5 2.55173 0.00720 0.01952 0.00000 0.01954 2.57127 R6 2.08337 0.00225 0.00242 0.00000 0.00242 2.08579 R7 4.15740 0.10456 0.00000 0.00000 0.00000 4.15740 R8 2.72878 -0.00281 0.00220 0.00000 0.00140 2.73018 R9 2.07875 -0.00090 0.00031 0.00000 0.00031 2.07907 R10 2.56076 0.00333 0.00934 0.00000 0.00841 2.56917 R11 2.07982 -0.00111 0.00077 0.00000 0.00077 2.08058 R12 2.64265 0.05630 0.00324 0.00000 0.00411 2.64676 R13 2.09120 0.00262 0.00721 0.00000 0.00721 2.09840 R14 4.15740 0.15219 0.00000 0.00000 0.00000 4.15740 R15 2.27511 0.04927 0.22585 0.00000 0.22784 2.50295 R16 2.15413 -0.01060 0.01897 0.00000 0.01897 2.17310 R17 2.74619 0.08471 0.21582 0.00000 0.21285 2.95904 R18 2.50304 0.06964 0.07853 0.00000 0.08147 2.58451 R19 1.98958 0.15252 0.30862 0.00000 0.31416 2.30374 R20 2.66953 -0.03865 0.05046 0.00000 0.04960 2.71913 R21 2.07428 -0.00459 0.00791 0.00000 0.00791 2.08219 R22 3.06146 0.01616 0.13281 0.00000 0.12874 3.19019 R23 2.06631 -0.00550 0.00339 0.00000 0.00339 2.06970 R24 3.03599 -0.01547 0.10795 0.00000 0.10663 3.14262 R25 2.43598 -0.09940 0.08353 0.00000 0.08353 2.51951 R26 2.74695 -0.04114 0.04899 0.00000 0.04911 2.79606 R27 2.33348 -0.02562 0.02086 0.00000 0.02086 2.35435 R28 2.72398 -0.02757 0.02971 0.00000 0.03077 2.75475 A1 2.01476 -0.00608 -0.00251 0.00000 -0.00484 2.00992 A2 1.94959 0.00932 0.03731 0.00000 0.03901 1.98860 A3 1.71769 -0.01794 -0.09327 0.00000 -0.09372 1.62397 A4 1.89165 0.00351 -0.00154 0.00000 -0.00228 1.88937 A5 1.89904 -0.00069 0.00587 0.00000 0.00410 1.90315 A6 1.98882 0.01058 0.05304 0.00000 0.05230 2.04111 A7 2.14453 0.01003 0.01031 0.00000 0.01148 2.15601 A8 2.01622 -0.00361 -0.00592 0.00000 -0.00650 2.00972 A9 2.12235 -0.00651 -0.00441 0.00000 -0.00503 2.11732 A10 2.07487 0.00239 -0.00144 0.00000 -0.00137 2.07350 A11 2.14311 -0.00182 0.00050 0.00000 0.00034 2.14345 A12 2.06400 -0.00084 0.00026 0.00000 0.00009 2.06410 A13 2.08146 -0.00405 -0.01346 0.00000 -0.01431 2.06715 A14 2.06395 0.00292 0.00816 0.00000 0.00852 2.07247 A15 2.13777 0.00111 0.00534 0.00000 0.00570 2.14347 A16 2.18753 0.00074 0.00573 0.00000 0.00578 2.19330 A17 2.09209 -0.00368 -0.00732 0.00000 -0.00740 2.08469 A18 2.00347 0.00286 0.00150 0.00000 0.00137 2.00484 A19 2.00823 -0.00217 0.00555 0.00000 0.00554 2.01377 A20 2.00015 -0.02219 -0.00603 0.00000 -0.00889 1.99125 A21 1.84625 0.00838 -0.01775 0.00000 -0.02022 1.82603 A22 1.60854 -0.00652 -0.07533 0.00000 -0.07663 1.53191 A23 2.07443 0.01063 0.05752 0.00000 0.05767 2.13209 A24 1.92378 0.00805 0.03603 0.00000 0.04019 1.96397 A25 2.50277 0.00112 -0.01201 0.00000 -0.00968 2.49309 A26 1.93067 0.05768 0.03794 0.00000 0.03575 1.96642 A27 2.74861 0.03012 0.05946 0.00000 0.05352 2.80213 A28 1.89106 -0.02162 -0.04008 0.00000 -0.04267 1.84840 A29 1.96251 0.00350 0.02586 0.00000 0.03063 1.99314 A30 2.28729 0.00575 -0.00190 0.00000 -0.00403 2.28326 A31 1.86566 -0.00611 -0.00373 0.00000 0.00154 1.86719 A32 2.12255 -0.00308 -0.00007 0.00000 -0.00726 2.11529 A33 2.28631 0.00355 0.00794 0.00000 0.00942 2.29573 A34 1.87012 0.00019 -0.01111 0.00000 -0.01447 1.85565 A35 2.12665 -0.00391 0.00308 0.00000 0.00468 2.13133 A36 1.97750 0.01015 0.10473 0.00000 0.10185 2.07935 A37 1.80788 -0.02647 -0.06346 0.00000 -0.05940 1.74848 A38 2.37483 -0.00039 0.02007 0.00000 0.02070 2.39553 A39 1.88121 -0.00187 -0.01061 0.00000 -0.01464 1.86656 A40 2.02669 0.00188 -0.00971 0.00000 -0.00848 2.01821 A41 1.25658 0.02627 0.03031 0.00000 0.02601 1.28259 A42 1.72629 -0.01560 -0.02011 0.00000 -0.01851 1.70778 A43 1.86520 0.01943 0.06842 0.00000 0.06877 1.93397 A44 2.37935 -0.00171 0.00849 0.00000 0.00732 2.38667 A45 1.89529 0.00422 0.00905 0.00000 0.00748 1.90277 A46 2.00422 -0.00511 -0.02131 0.00000 -0.02276 1.98146 A47 1.90773 0.00195 0.01336 0.00000 0.01473 1.92246 D1 -0.30557 -0.00960 -0.01376 0.00000 -0.01425 -0.31982 D2 2.84965 -0.00223 -0.01068 0.00000 -0.01006 2.83959 D3 1.86587 -0.00179 0.01291 0.00000 0.01261 1.87849 D4 -1.26209 0.00558 0.01598 0.00000 0.01680 -1.24529 D5 -2.32225 0.00431 0.04009 0.00000 0.03537 -2.28688 D6 0.83297 0.01169 0.04317 0.00000 0.03956 0.87253 D7 0.35369 -0.00896 -0.01800 0.00000 -0.01703 0.33666 D8 -1.48005 0.01402 0.07826 0.00000 0.08016 -1.39989 D9 2.68021 0.01153 0.04913 0.00000 0.04947 2.72968 D10 -1.84765 -0.01977 -0.06453 0.00000 -0.06411 -1.91176 D11 2.60179 0.00320 0.03173 0.00000 0.03308 2.63488 D12 0.47886 0.00072 0.00260 0.00000 0.00239 0.48125 D13 2.26419 -0.03463 -0.13176 0.00000 -0.13057 2.13362 D14 0.43045 -0.01165 -0.03550 0.00000 -0.03338 0.39707 D15 -1.69248 -0.01414 -0.06462 0.00000 -0.06407 -1.75655 D16 1.70817 -0.02117 -0.06259 0.00000 -0.05884 1.64933 D17 -0.39674 -0.00543 -0.01342 0.00000 -0.01262 -0.40936 D18 -2.50952 -0.01646 -0.04859 0.00000 -0.04961 -2.55913 D19 0.08191 0.01220 0.02663 0.00000 0.02634 0.10825 D20 -3.11328 0.00595 0.00777 0.00000 0.00840 -3.10488 D21 -3.07413 0.00442 0.02337 0.00000 0.02190 -3.05223 D22 0.01387 -0.00183 0.00451 0.00000 0.00396 0.01783 D23 0.09089 -0.00039 -0.00693 0.00000 -0.00567 0.08522 D24 -3.05302 -0.00901 -0.01830 0.00000 -0.01772 -3.07074 D25 -2.99956 0.00560 0.01107 0.00000 0.01144 -2.98812 D26 0.13971 -0.00301 -0.00031 0.00000 -0.00061 0.13911 D27 -0.01513 -0.01696 -0.02749 0.00000 -0.02743 -0.04256 D28 -3.14085 -0.01069 -0.01211 0.00000 -0.01325 3.12909 D29 3.12889 -0.00797 -0.01560 0.00000 -0.01487 3.11402 D30 0.00317 -0.00169 -0.00022 0.00000 -0.00068 0.00249 D31 -0.21247 0.01902 0.03890 0.00000 0.03810 -0.17436 D32 1.85618 -0.01060 -0.00996 0.00000 -0.01119 1.84499 D33 -2.42739 -0.00205 0.00539 0.00000 0.00276 -2.42463 D34 2.91396 0.01297 0.02421 0.00000 0.02441 2.93838 D35 -1.30057 -0.01664 -0.02465 0.00000 -0.02488 -1.32545 D36 0.69904 -0.00810 -0.00929 0.00000 -0.01093 0.68811 D37 0.99087 0.00612 0.05720 0.00000 0.06045 1.05132 D38 -1.31309 0.00802 0.03192 0.00000 0.03472 -1.27837 D39 -1.08460 0.01871 0.09665 0.00000 0.09558 -0.98903 D40 2.89463 0.02061 0.07138 0.00000 0.06985 2.96448 D41 3.07084 0.00779 0.05654 0.00000 0.05747 3.12831 D42 0.76689 0.00969 0.03126 0.00000 0.03174 0.79862 D43 -0.95106 0.00222 0.03108 0.00000 0.03048 -0.92058 D44 2.95915 0.00216 0.01898 0.00000 0.02021 2.97936 D45 0.87426 0.00778 0.02672 0.00000 0.02966 0.90391 D46 -1.19859 0.00918 0.02460 0.00000 0.02114 -1.17745 D47 1.46007 -0.00782 -0.00179 0.00000 -0.00486 1.45521 D48 -1.62804 0.00569 -0.00321 0.00000 -0.00162 -1.62966 D49 0.58280 -0.00462 0.00749 0.00000 0.00603 0.58883 D50 2.50823 -0.02846 -0.03853 0.00000 -0.03411 2.47411 D51 -0.64908 -0.04071 -0.05529 0.00000 -0.05189 -0.70098 D52 -0.02789 -0.00355 -0.01155 0.00000 -0.01188 -0.03977 D53 3.09798 -0.01580 -0.02831 0.00000 -0.02966 3.06832 D54 -3.03481 0.02684 0.05808 0.00000 0.05629 -2.97852 D55 0.09107 0.01459 0.04132 0.00000 0.03851 0.12957 D56 3.02948 -0.02116 -0.07570 0.00000 -0.07645 2.95303 D57 -0.07681 -0.00650 -0.02280 0.00000 -0.02234 -0.09915 D58 0.00707 0.00488 -0.01402 0.00000 -0.01645 -0.00938 D59 -3.09922 0.01953 0.03888 0.00000 0.03766 -3.06155 D60 1.70418 0.00699 0.03070 0.00000 0.03239 1.73657 D61 -3.11298 0.01270 0.02918 0.00000 0.02971 -3.08327 D62 -0.08083 -0.02021 -0.04985 0.00000 -0.04733 -0.12816 D63 -1.45138 -0.00382 0.01579 0.00000 0.01675 -1.43463 D64 0.01465 0.00189 0.01427 0.00000 0.01407 0.02872 D65 3.04679 -0.03102 -0.06476 0.00000 -0.06297 2.98383 D66 1.01400 0.01094 -0.04838 0.00000 -0.04844 0.96556 D67 0.02455 -0.00649 -0.00943 0.00000 -0.00920 0.01535 D68 -3.08977 0.00487 0.03189 0.00000 0.03080 -3.05896 D69 -1.29942 -0.01933 -0.01832 0.00000 -0.01650 -1.31592 D70 0.03030 0.01529 0.03427 0.00000 0.03279 0.06309 D71 3.08868 -0.00964 -0.02546 0.00000 -0.02301 3.06567 Item Value Threshold Converged? Maximum Force 0.140084 0.000450 NO RMS Force 0.022307 0.000300 NO Maximum Displacement 0.484159 0.001800 NO RMS Displacement 0.094725 0.001200 NO Predicted change in Energy=-2.573879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458237 -1.212341 -1.144555 2 6 0 -0.869082 -0.835977 -1.560509 3 6 0 -1.968582 -0.960875 -0.768743 4 6 0 -1.793644 -1.369459 0.605942 5 6 0 -0.528570 -1.515533 1.081980 6 6 0 0.647525 -1.350213 0.339571 7 1 0 -0.945184 -0.446999 -2.590639 8 1 0 0.844495 -2.151368 -1.639182 9 1 0 0.933525 -0.176248 -1.503684 10 1 0 -2.687604 -1.535793 1.226719 11 1 0 -0.374728 -1.817307 2.139484 12 1 0 0.823278 -0.199457 0.971379 13 1 0 1.547467 -2.057053 0.453047 14 1 0 -2.981706 -0.701183 -1.110166 15 6 0 -0.238487 0.650006 0.824506 16 6 0 -0.253248 1.026330 -0.564236 17 1 0 -1.064853 0.466227 1.529783 18 1 0 -1.080085 1.189321 -1.263752 19 6 0 1.350655 0.826269 1.366264 20 6 0 1.334518 1.252544 -1.004021 21 8 0 1.950267 1.622200 -2.022054 22 8 0 1.993559 0.817632 2.534253 23 8 0 2.173456 1.168747 0.185182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440987 0.000000 3 C 2.468587 1.360659 0.000000 4 C 2.856553 2.415146 1.444751 0.000000 5 C 2.454215 2.749635 2.409660 1.359545 0.000000 6 C 1.502488 2.484922 2.867745 2.455734 1.400607 7 H 2.155574 1.103750 2.151910 3.433504 3.847528 8 H 1.129435 2.161664 3.176215 3.551302 3.113570 9 H 1.195141 1.920381 3.094835 3.648524 3.258384 10 H 3.952705 3.400794 2.197588 1.100997 2.163975 11 H 3.441617 3.859707 3.425147 2.136736 1.110427 12 H 2.374104 3.111222 3.376725 2.889763 1.889916 13 H 2.110046 3.374188 3.880332 3.414555 2.235784 14 H 3.477883 2.164291 1.100195 2.191600 3.389181 15 C 2.798386 2.879947 2.850721 2.558227 2.200000 16 C 2.419635 2.200000 2.633093 3.079276 3.040871 17 H 3.505635 3.359161 2.852467 2.180450 2.101309 18 H 2.854580 2.057771 2.378614 3.248428 3.622550 19 C 3.355079 4.031910 4.332375 3.909722 3.016014 20 C 2.619786 3.086657 3.983096 4.387742 3.935067 21 O 3.321262 3.768871 4.858029 5.465644 5.062117 22 O 4.473437 5.262719 5.456321 4.779609 3.730133 23 O 3.221763 4.040222 4.754129 4.728362 3.912869 6 7 8 9 10 6 C 0.000000 7 H 3.455236 0.000000 8 H 2.143855 2.648225 0.000000 9 H 2.203992 2.187310 1.981763 0.000000 10 H 3.456089 4.335173 4.589994 4.734558 0.000000 11 H 2.121995 4.957543 3.984523 4.204435 2.502356 12 H 1.324504 3.984559 3.259669 2.477627 3.765274 13 H 1.149955 4.250837 2.209183 2.782652 4.336600 14 H 3.961602 2.530579 4.125859 3.969817 2.498820 15 C 2.240771 3.655962 3.884625 2.734370 3.307214 16 C 2.697446 2.599189 3.529634 1.933181 3.962080 17 H 2.765555 4.222106 4.532080 3.688931 2.594851 18 H 3.464753 2.111012 3.873650 2.444785 4.026514 19 C 2.507103 4.748597 4.260896 3.068492 4.680422 20 C 3.008578 3.256201 3.497166 1.565856 5.378521 21 O 4.013683 3.603958 3.950840 2.129997 6.483617 22 O 3.365707 6.041525 5.249083 4.291434 5.400143 23 O 2.949145 4.476800 4.014674 2.489721 5.659438 11 12 13 14 15 11 H 0.000000 12 H 2.327472 0.000000 13 H 2.568342 2.060044 0.000000 14 H 4.313038 4.366058 4.979500 0.000000 15 C 2.799172 1.367664 3.264319 3.618551 0.000000 16 C 3.925701 2.240441 3.712774 3.275182 1.438903 17 H 2.462221 2.078458 3.788207 3.465040 1.101848 18 H 4.595580 3.247662 4.515570 2.685843 2.315161 19 C 3.250124 1.219087 3.030882 5.218732 1.688177 20 C 4.714566 2.504372 3.622406 4.738998 2.486144 21 O 5.878283 3.680921 4.452558 5.527567 3.720042 22 O 3.564762 2.201500 3.576902 6.351523 2.816623 23 O 4.385094 2.076792 3.296876 5.634736 2.548587 16 17 18 19 20 16 C 0.000000 17 H 2.314591 0.000000 18 H 1.095239 2.885643 0.000000 19 C 2.517808 2.447661 3.599623 0.000000 20 C 1.663005 3.577071 2.429355 2.408365 0.000000 21 O 2.708464 4.800288 3.153639 3.531818 1.245866 22 O 3.833057 3.238260 4.900029 1.333266 3.625309 23 O 2.543777 3.576049 3.561652 1.479610 1.457753 21 22 23 21 O 0.000000 22 O 4.627000 0.000000 23 O 2.264360 2.381969 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 -0.769892 -0.860359 1.201639 2 6 0 -1.658706 -1.343906 0.175659 3 6 0 -2.512655 -0.542982 -0.517655 4 6 0 -2.444823 0.886075 -0.316410 5 6 0 -1.462526 1.381522 0.482332 6 6 0 -0.517529 0.620656 1.182163 7 1 0 -1.616820 -2.431675 -0.006740 8 1 0 -1.076052 -1.153305 2.248573 9 1 0 0.176230 -1.423283 0.736526 10 1 0 -3.180158 1.527986 -0.825749 11 1 0 -1.387571 2.478291 0.638949 12 1 0 0.378977 1.004579 0.285955 13 1 0 -0.201934 0.875565 2.258182 14 1 0 -3.210279 -0.929873 -1.275325 15 6 0 0.014186 0.687948 -0.993567 16 6 0 0.053469 -0.748341 -1.070840 17 1 0 -0.667083 1.416122 -1.462295 18 1 0 -0.596510 -1.466151 -1.582527 19 6 0 1.453313 1.181935 -0.262243 20 6 0 1.400217 -1.225471 -0.219838 21 8 0 1.984482 -2.297661 0.027600 22 8 0 2.105096 2.326973 -0.058121 23 8 0 2.166781 -0.044401 0.157648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590222 0.8588558 0.6200146 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5979382303 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.257011700837 A.U. after 18 cycles Convg = 0.5781D-08 -V/T = 1.0055 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 0.035006288 -0.000775623 -0.000648007 2 6 -0.062600035 -0.034840710 -0.022712971 3 6 -0.002750308 -0.010380763 -0.001985694 4 6 -0.004692175 -0.019154235 -0.010385945 5 6 -0.071724189 -0.076415568 0.049370968 6 6 0.078710115 -0.036509256 -0.040019806 7 1 -0.004040464 -0.005132535 -0.004140570 8 1 0.000191385 0.011542528 -0.003549454 9 1 0.020965540 -0.062828331 -0.008377062 10 1 0.002351800 0.001403774 -0.000276192 11 1 -0.002802256 0.000106527 0.000547139 12 1 0.033419009 -0.137072764 -0.032861047 13 1 -0.018442634 0.013316608 0.012686814 14 1 0.001581108 -0.000835871 -0.000652206 15 6 0.008416008 0.161638170 -0.062693005 16 6 0.075368667 0.045249220 0.092686360 17 1 0.009101398 0.022184885 0.000705285 18 1 0.009671825 0.016892800 0.007455786 19 6 0.091715996 0.087084769 0.085039678 20 6 -0.010896816 0.044774840 0.039055492 21 8 -0.032401401 -0.014429839 0.045334551 22 8 -0.090312104 0.002648768 -0.159773746 23 8 -0.065836757 -0.008467394 0.015193630 ------------------------------------------------------------------- Cartesian Forces: Max 0.161638170 RMS 0.049980066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.183533409 RMS 0.026618873 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00773 0.01479 0.01517 0.01648 0.01870 Eigenvalues --- 0.02092 0.02153 0.02289 0.02402 0.02497 Eigenvalues --- 0.02527 0.02601 0.02816 0.03289 0.03659 Eigenvalues --- 0.04567 0.04919 0.05360 0.07005 0.07558 Eigenvalues --- 0.09925 0.12100 0.12930 0.14234 0.14968 Eigenvalues --- 0.15961 0.15971 0.15993 0.15999 0.15999 Eigenvalues --- 0.17547 0.17918 0.18516 0.19505 0.20174 Eigenvalues --- 0.21469 0.21968 0.23646 0.26702 0.27980 Eigenvalues --- 0.29841 0.30894 0.31063 0.31341 0.33420 Eigenvalues --- 0.33643 0.33652 0.33701 0.33717 0.34737 Eigenvalues --- 0.34831 0.37732 0.39722 0.41584 0.44032 Eigenvalues --- 0.48636 0.53265 0.54887 0.57322 0.96863 Eigenvalues --- 1.017891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.31337285D-01 EMin= 7.72556304D-03 Quartic linear search produced a step of 0.04280. Iteration 1 RMS(Cart)= 0.05632108 RMS(Int)= 0.00229557 Iteration 2 RMS(Cart)= 0.00256623 RMS(Int)= 0.00122123 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00122122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122122 Iteration 1 RMS(Cart)= 0.00032527 RMS(Int)= 0.00010537 Iteration 2 RMS(Cart)= 0.00006835 RMS(Int)= 0.00011427 Iteration 3 RMS(Cart)= 0.00001953 RMS(Int)= 0.00011955 Iteration 4 RMS(Cart)= 0.00000628 RMS(Int)= 0.00012141 Iteration 5 RMS(Cart)= 0.00000207 RMS(Int)= 0.00012203 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00012223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72307 0.04507 -0.00154 0.09103 0.08995 2.81302 R2 2.83929 -0.00883 -0.00003 -0.00330 -0.00159 2.83770 R3 2.13432 -0.00798 0.00010 -0.01736 -0.01726 2.11707 R4 2.25849 -0.01737 0.00253 -0.03482 -0.03182 2.22667 R5 2.57127 -0.00308 0.00084 -0.00577 -0.00513 2.56615 R6 2.08579 0.00233 0.00010 0.00503 0.00514 2.09092 R7 4.15740 0.09044 0.00000 0.00000 0.00000 4.15740 R8 2.73018 -0.00708 0.00006 -0.01807 -0.01865 2.71154 R9 2.07907 -0.00145 0.00001 -0.00299 -0.00297 2.07610 R10 2.56917 0.00029 0.00036 0.00089 0.00085 2.57002 R11 2.08058 -0.00228 0.00003 -0.00463 -0.00460 2.07599 R12 2.64676 0.06636 0.00018 0.10628 0.10741 2.75417 R13 2.09840 0.00010 0.00031 0.00086 0.00117 2.09957 R14 4.15740 0.11435 0.00000 0.00000 0.00000 4.15740 R15 2.50295 -0.01966 0.00975 -0.03320 -0.01955 2.48340 R16 2.17310 -0.02137 0.00081 -0.04554 -0.04473 2.12837 R17 2.95904 0.04324 0.00911 0.12690 0.13569 3.09473 R18 2.58451 0.05158 0.00349 0.14463 0.15245 2.73696 R19 2.30374 0.05808 0.01344 0.06789 0.08648 2.39022 R20 2.71913 -0.07767 0.00212 -0.11652 -0.11482 2.60431 R21 2.08219 -0.01007 0.00034 -0.01985 -0.01951 2.06268 R22 3.19019 -0.03671 0.00551 -0.09199 -0.09119 3.09900 R23 2.06970 -0.00955 0.00015 -0.01911 -0.01897 2.05074 R24 3.14262 -0.05572 0.00456 -0.11640 -0.11301 3.02961 R25 2.51951 -0.18353 0.00357 -0.15788 -0.15430 2.36521 R26 2.79606 -0.07652 0.00210 -0.13212 -0.13027 2.66579 R27 2.35435 -0.05734 0.00089 -0.04912 -0.04822 2.30612 R28 2.75475 -0.05490 0.00132 -0.09955 -0.09928 2.65548 A1 2.00992 -0.00826 -0.00021 -0.02935 -0.02920 1.98072 A2 1.98860 0.00106 0.00167 0.02440 0.02586 2.01446 A3 1.62397 0.00380 -0.00401 -0.03844 -0.04235 1.58162 A4 1.88937 0.00771 -0.00010 0.02337 0.02299 1.91237 A5 1.90315 -0.00526 0.00018 0.00558 0.00554 1.90869 A6 2.04111 -0.00085 0.00224 0.00490 0.00622 2.04733 A7 2.15601 0.00908 0.00049 0.02821 0.02835 2.18436 A8 2.00972 -0.00161 -0.00028 -0.00471 -0.00541 2.00430 A9 2.11732 -0.00762 -0.00022 -0.02431 -0.02491 2.09241 A10 2.07350 0.00282 -0.00006 -0.00201 -0.00312 2.07037 A11 2.14345 -0.00246 0.00001 -0.00304 -0.00269 2.14076 A12 2.06410 -0.00062 0.00000 0.00312 0.00340 2.06750 A13 2.06715 0.00108 -0.00061 -0.00145 -0.00338 2.06377 A14 2.07247 0.00020 0.00036 0.00330 0.00401 2.07648 A15 2.14347 -0.00138 0.00024 -0.00234 -0.00180 2.14167 A16 2.19330 0.00250 0.00025 0.01796 0.01768 2.21098 A17 2.08469 -0.00418 -0.00032 -0.01988 -0.02045 2.06424 A18 2.00484 0.00153 0.00006 0.00072 0.00053 2.00537 A19 2.01377 -0.00753 0.00024 -0.01015 -0.01225 2.00152 A20 1.99125 -0.01910 -0.00038 -0.05036 -0.05129 1.93996 A21 1.82603 0.01586 -0.00087 0.05463 0.05332 1.87935 A22 1.53191 0.00789 -0.00328 -0.05002 -0.05347 1.47844 A23 2.13209 -0.00084 0.00247 0.02332 0.02378 2.15588 A24 1.96397 -0.00182 0.00172 0.00738 0.00990 1.97387 A25 2.49309 -0.00221 -0.00041 -0.03105 -0.02917 2.46392 A26 1.96642 0.04205 0.00153 0.06536 0.06542 2.03185 A27 2.80213 0.02239 0.00229 0.08825 0.08668 2.88880 A28 1.84840 -0.01140 -0.00183 -0.03162 -0.03136 1.81704 A29 1.99314 -0.00026 0.00131 0.03142 0.03324 2.02639 A30 2.28326 0.00825 -0.00017 0.02179 0.01961 2.30287 A31 1.86719 -0.00522 0.00007 -0.00848 -0.00750 1.85970 A32 2.11529 -0.00621 -0.00031 -0.02661 -0.02829 2.08700 A33 2.29573 0.00431 0.00040 0.01902 0.01852 2.31426 A34 1.85565 0.00192 -0.00062 -0.00515 -0.00633 1.84931 A35 2.13133 -0.00660 0.00020 -0.01582 -0.01617 2.11516 A36 2.07935 -0.01043 0.00436 -0.01092 -0.00660 2.07275 A37 1.74848 -0.00737 -0.00254 -0.01512 -0.01611 1.73237 A38 2.39553 -0.00526 0.00089 -0.01432 -0.01394 2.38159 A39 1.86656 0.00372 -0.00063 0.01600 0.01507 1.88164 A40 2.01821 0.00061 -0.00036 -0.00660 -0.00846 2.00975 A41 1.28259 0.01973 0.00111 0.04619 0.04825 1.33084 A42 1.70778 -0.01181 -0.00079 -0.01380 -0.01404 1.69374 A43 1.93397 0.00695 0.00294 0.01140 0.01155 1.94552 A44 2.38667 -0.00486 0.00031 -0.01739 -0.01764 2.36903 A45 1.90277 0.00235 0.00032 0.01644 0.01613 1.91890 A46 1.98146 0.00006 -0.00097 -0.00687 -0.00798 1.97349 A47 1.92246 -0.00349 0.00063 -0.01863 -0.01792 1.90454 D1 -0.31982 -0.00956 -0.00061 -0.04101 -0.04098 -0.36080 D2 2.83959 -0.00025 -0.00043 0.01081 0.01147 2.85106 D3 1.87849 -0.00500 0.00054 -0.01195 -0.01131 1.86718 D4 -1.24529 0.00431 0.00072 0.03987 0.04114 -1.20414 D5 -2.28688 -0.00352 0.00151 -0.01945 -0.01960 -2.30649 D6 0.87253 0.00580 0.00169 0.03237 0.03285 0.90538 D7 0.33666 -0.00770 -0.00073 -0.05173 -0.05141 0.28525 D8 -1.39989 -0.00277 0.00343 0.04310 0.04533 -1.35456 D9 2.72968 -0.00012 0.00212 0.02579 0.02803 2.75771 D10 -1.91176 -0.00924 -0.00274 -0.08181 -0.08294 -1.99471 D11 2.63488 -0.00430 0.00142 0.01303 0.01380 2.64867 D12 0.48125 -0.00166 0.00010 -0.00428 -0.00350 0.47775 D13 2.13362 -0.00992 -0.00559 -0.10820 -0.11162 2.02199 D14 0.39707 -0.00499 -0.00143 -0.01336 -0.01488 0.38219 D15 -1.75655 -0.00234 -0.00274 -0.03068 -0.03218 -1.78873 D16 1.64933 -0.01279 -0.00252 -0.09059 -0.09148 1.55784 D17 -0.40936 -0.00415 -0.00054 -0.04399 -0.04394 -0.45330 D18 -2.55913 -0.00952 -0.00212 -0.08375 -0.08484 -2.64397 D19 0.10825 0.01060 0.00113 0.06749 0.06853 0.17677 D20 -3.10488 0.00630 0.00036 0.03548 0.03601 -3.06887 D21 -3.05223 0.00080 0.00094 0.01282 0.01385 -3.03838 D22 0.01783 -0.00350 0.00017 -0.01919 -0.01867 -0.00084 D23 0.08522 0.00026 -0.00024 -0.00745 -0.00722 0.07800 D24 -3.07074 -0.00718 -0.00076 -0.04505 -0.04543 -3.11617 D25 -2.98812 0.00445 0.00049 0.02333 0.02415 -2.96397 D26 0.13911 -0.00299 -0.00003 -0.01427 -0.01405 0.12505 D27 -0.04256 -0.01473 -0.00117 -0.08405 -0.08460 -0.12716 D28 3.12909 -0.00824 -0.00057 -0.03258 -0.03307 3.09602 D29 3.11402 -0.00699 -0.00064 -0.04488 -0.04493 3.06910 D30 0.00249 -0.00049 -0.00003 0.00660 0.00660 0.00909 D31 -0.17436 0.01499 0.00163 0.10364 0.10450 -0.06987 D32 1.84499 -0.00383 -0.00048 0.01985 0.02019 1.86518 D33 -2.42463 -0.00089 0.00012 0.00083 0.00115 -2.42348 D34 2.93838 0.00867 0.00104 0.05390 0.05413 2.99251 D35 -1.32545 -0.01015 -0.00106 -0.02989 -0.03018 -1.35563 D36 0.68811 -0.00721 -0.00047 -0.04891 -0.04922 0.63890 D37 1.05132 -0.00371 0.00259 0.02015 0.02443 1.07575 D38 -1.27837 0.00117 0.00149 0.01364 0.01550 -1.26287 D39 -0.98903 0.00436 0.00409 0.06474 0.06739 -0.92164 D40 2.96448 0.00924 0.00299 0.05823 0.05846 3.02293 D41 3.12831 0.00197 0.00246 0.06093 0.06388 -3.09100 D42 0.79862 0.00685 0.00136 0.05441 0.05495 0.85357 D43 -0.92058 -0.00230 0.00130 0.01505 0.01605 -0.90453 D44 2.97936 0.00165 0.00086 0.03455 0.03526 3.01462 D45 0.90391 0.00505 0.00127 0.04518 0.04732 0.95123 D46 -1.17745 -0.00503 0.00090 -0.03588 -0.03553 -1.21298 D47 1.45521 -0.00713 -0.00021 0.00108 0.00135 1.45656 D48 -1.62966 0.00564 -0.00007 0.00997 0.00897 -1.62069 D49 0.58883 -0.00646 0.00026 -0.01840 -0.01920 0.56963 D50 2.47411 -0.01145 -0.00146 0.02501 0.02626 2.50037 D51 -0.70098 -0.02477 -0.00222 -0.04386 -0.04403 -0.74501 D52 -0.03977 -0.00347 -0.00051 -0.01964 -0.02029 -0.06007 D53 3.06832 -0.01679 -0.00127 -0.08851 -0.09058 2.97774 D54 -2.97852 0.01596 0.00241 0.06082 0.06284 -2.91568 D55 0.12957 0.00264 0.00165 -0.00805 -0.00745 0.12213 D56 2.95303 -0.01202 -0.00327 -0.05239 -0.05426 2.89876 D57 -0.09915 0.00215 -0.00096 0.02353 0.02419 -0.07496 D58 -0.00938 0.00312 -0.00070 0.01214 0.01021 0.00083 D59 -3.06155 0.01729 0.00161 0.08806 0.08866 -2.97289 D60 1.73657 0.00367 0.00139 0.00774 0.00838 1.74495 D61 -3.08327 0.00950 0.00127 0.04485 0.04562 -3.03766 D62 -0.12816 -0.00867 -0.00203 -0.01366 -0.01505 -0.14321 D63 -1.43463 -0.00786 0.00072 -0.05233 -0.05129 -1.48591 D64 0.02872 -0.00203 0.00060 -0.01522 -0.01405 0.01467 D65 2.98383 -0.02021 -0.00269 -0.07373 -0.07472 2.90911 D66 0.96556 0.02182 -0.00207 0.05538 0.05216 1.01773 D67 0.01535 -0.00781 -0.00039 -0.03219 -0.03345 -0.01810 D68 -3.05896 0.00324 0.00132 0.02570 0.02677 -3.03219 D69 -1.31592 -0.01506 -0.00071 -0.03044 -0.03170 -1.34762 D70 0.06309 0.00943 0.00140 0.02904 0.03077 0.09386 D71 3.06567 -0.00477 -0.00098 -0.01652 -0.01690 3.04877 Item Value Threshold Converged? Maximum Force 0.183533 0.000450 NO RMS Force 0.023323 0.000300 NO Maximum Displacement 0.208555 0.001800 NO RMS Displacement 0.056505 0.001200 NO Predicted change in Energy=-8.734690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510576 -1.278616 -1.168401 2 6 0 -0.859338 -0.830831 -1.540839 3 6 0 -1.962395 -0.955664 -0.758727 4 6 0 -1.793732 -1.356661 0.608623 5 6 0 -0.528345 -1.504091 1.084702 6 6 0 0.705584 -1.440443 0.311710 7 1 0 -0.954038 -0.429436 -2.567575 8 1 0 0.877363 -2.195353 -1.697681 9 1 0 0.955964 -0.242629 -1.510101 10 1 0 -2.683937 -1.482892 1.239847 11 1 0 -0.396577 -1.771530 2.154999 12 1 0 0.869940 -0.276087 0.898458 13 1 0 1.574126 -2.140300 0.467766 14 1 0 -2.966931 -0.671302 -1.100802 15 6 0 -0.233130 0.657163 0.798646 16 6 0 -0.243945 1.023662 -0.529826 17 1 0 -1.035989 0.531482 1.527376 18 1 0 -1.048186 1.240070 -1.225547 19 6 0 1.312234 0.831809 1.318924 20 6 0 1.289723 1.254322 -0.935926 21 8 0 1.880528 1.664468 -1.921814 22 8 0 1.899122 0.865667 2.423890 23 8 0 2.102593 1.196661 0.208868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488585 0.000000 3 C 2.527393 1.357946 0.000000 4 C 2.910968 2.402036 1.434883 0.000000 5 C 2.491318 2.730623 2.399062 1.359997 0.000000 6 C 1.501648 2.500510 2.915297 2.518284 1.457445 7 H 2.196335 1.106468 2.136734 3.413659 3.830826 8 H 1.120303 2.214193 3.237698 3.627284 3.193041 9 H 1.178303 1.908468 3.096741 3.645667 3.244605 10 H 4.005783 3.389183 2.189267 1.098565 2.161272 11 H 3.480069 3.841652 3.406937 2.124956 1.111046 12 H 2.325105 3.041104 3.351150 2.889081 1.870262 13 H 2.133233 3.416278 3.926147 3.460693 2.281612 14 H 3.530786 2.158942 1.098622 2.183632 3.378856 15 C 2.858254 2.842438 2.831427 2.554814 2.200000 16 C 2.505507 2.200000 2.631198 3.060040 3.012826 17 H 3.596600 3.361703 2.880295 2.232345 2.144113 18 H 2.962563 2.103260 2.423829 3.265430 3.624624 19 C 3.359068 3.957062 4.270233 3.865353 2.983122 20 C 2.660243 3.054873 3.935951 4.325570 3.872615 21 O 3.332588 3.725389 4.794364 5.387997 4.988143 22 O 4.408012 5.119208 5.325187 4.676656 3.647160 23 O 3.249366 3.993148 4.700305 4.675532 3.870785 6 7 8 9 10 6 C 0.000000 7 H 3.473725 0.000000 8 H 2.153382 2.688719 0.000000 9 H 2.194641 2.191177 1.963288 0.000000 10 H 3.514554 4.312631 4.671138 4.727510 0.000000 11 H 2.173037 4.941122 4.079914 4.195220 2.480490 12 H 1.314158 3.919668 3.228557 2.410327 3.768683 13 H 1.126285 4.304877 2.275450 2.809847 4.377145 14 H 4.009256 2.502331 4.178229 3.967416 2.493472 15 C 2.349094 3.609966 3.949898 2.748433 3.283436 16 C 2.771571 2.601567 3.603231 2.001053 3.920220 17 H 2.898173 4.206983 4.636544 3.713946 2.618417 18 H 3.553030 2.144098 3.966457 2.509180 4.020992 19 C 2.558444 4.672430 4.295664 3.047085 4.618818 20 C 3.026479 3.245271 3.556765 1.637661 5.293043 21 O 4.001200 3.582765 3.994346 2.159015 6.382501 22 O 3.347235 5.893432 5.234615 4.194539 5.284139 23 O 2.986056 4.437998 4.079446 2.518167 5.581558 11 12 13 14 15 11 H 0.000000 12 H 2.327942 0.000000 13 H 2.620385 2.038790 0.000000 14 H 4.291557 4.344515 5.023899 0.000000 15 C 2.786568 1.448338 3.346858 3.584186 0.000000 16 C 3.878748 2.229368 3.783019 3.257848 1.378143 17 H 2.471158 2.163393 3.882511 3.475995 1.091525 18 H 4.574103 3.238724 4.601166 2.711178 2.258639 19 C 3.224350 1.264851 3.102658 5.140590 1.639921 20 C 4.642543 2.425558 3.684385 4.674860 2.384202 21 O 5.797559 3.569450 4.503358 5.443137 3.589305 22 O 3.506757 2.165586 3.601095 6.201952 2.689126 23 O 4.340902 2.040576 3.388452 5.559190 2.468704 16 17 18 19 20 16 C 0.000000 17 H 2.258685 0.000000 18 H 1.085202 2.842681 0.000000 19 C 2.424124 2.376510 3.494652 0.000000 20 C 1.603202 3.463999 2.355823 2.294204 0.000000 21 O 2.619474 4.656892 3.040110 3.393915 1.220347 22 O 3.652690 3.087118 4.705868 1.251613 3.436682 23 O 2.466138 3.468663 3.462202 1.410676 1.405217 21 22 23 21 O 0.000000 22 O 4.418548 0.000000 23 O 2.192706 2.248840 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 -0.781853 -0.882220 1.279918 2 6 0 -1.623598 -1.346934 0.143524 3 6 0 -2.473689 -0.565129 -0.570719 4 6 0 -2.429544 0.855654 -0.374968 5 6 0 -1.474122 1.362353 0.449663 6 6 0 -0.557913 0.602596 1.290779 7 1 0 -1.570425 -2.433129 -0.060500 8 1 0 -1.115905 -1.218780 2.294913 9 1 0 0.160896 -1.416050 0.816616 10 1 0 -3.131172 1.491614 -0.931849 11 1 0 -1.411377 2.465390 0.567115 12 1 0 0.350004 0.951700 0.407134 13 1 0 -0.287713 0.900056 2.342933 14 1 0 -3.125748 -0.964931 -1.359356 15 6 0 0.045305 0.661711 -0.978776 16 6 0 0.108139 -0.712828 -1.056058 17 1 0 -0.576384 1.393943 -1.497202 18 1 0 -0.469289 -1.444400 -1.611974 19 6 0 1.421915 1.151198 -0.234001 20 6 0 1.403323 -1.142849 -0.214728 21 8 0 2.003297 -2.184740 -0.005586 22 8 0 2.029192 2.233263 -0.070031 23 8 0 2.136178 -0.001864 0.153663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3025009 0.8656647 0.6448050 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1305292573 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.160372974908 A.U. after 16 cycles Convg = 0.4325D-08 -V/T = 1.0034 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 -0.008063528 0.017280954 -0.001855616 2 6 -0.026774136 -0.043372114 -0.022520842 3 6 -0.000315285 -0.009355159 -0.003193717 4 6 0.002135088 -0.017368064 -0.007177873 5 6 -0.029241805 -0.070854573 0.024877514 6 6 0.018960592 -0.003397229 -0.006153899 7 1 -0.000733227 -0.005236492 -0.001659472 8 1 -0.001967649 0.008879743 -0.004272081 9 1 0.026143830 -0.055440449 -0.009758783 10 1 0.001069386 0.001292212 0.001144925 11 1 0.000566254 0.001049913 -0.001974886 12 1 0.035854256 -0.136961289 -0.034543738 13 1 -0.014063865 0.005372037 0.011455442 14 1 0.000233087 -0.000433001 -0.001345400 15 6 0.008749394 0.124843124 -0.002192017 16 6 0.058908022 0.045476471 0.035990015 17 1 0.002639372 0.016420407 0.003528603 18 1 0.001876805 0.014816137 0.001433558 19 6 0.014870937 0.070055480 0.043683667 20 6 -0.037944020 0.039413405 0.025063679 21 8 -0.005266343 0.000929979 -0.009372966 22 8 -0.032900040 -0.001551997 -0.047636863 23 8 -0.014737125 -0.001859494 0.006480747 ------------------------------------------------------------------- Cartesian Forces: Max 0.136961289 RMS 0.032710474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091834768 RMS 0.015315423 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.66D-02 DEPred=-8.73D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 5.91D-01 DXNew= 8.4853D-01 1.7725D+00 Trust test= 1.11D+00 RLast= 5.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00833 0.01492 0.01556 0.01658 0.01874 Eigenvalues --- 0.02093 0.02253 0.02302 0.02406 0.02526 Eigenvalues --- 0.02597 0.02623 0.02841 0.03417 0.03571 Eigenvalues --- 0.04432 0.04815 0.05453 0.07162 0.07671 Eigenvalues --- 0.10208 0.11609 0.12784 0.13659 0.14212 Eigenvalues --- 0.15848 0.15915 0.15962 0.15975 0.16018 Eigenvalues --- 0.16703 0.17297 0.18061 0.18948 0.20169 Eigenvalues --- 0.21184 0.21875 0.23776 0.26957 0.28056 Eigenvalues --- 0.29398 0.30910 0.31090 0.31181 0.33366 Eigenvalues --- 0.33648 0.33649 0.33699 0.33715 0.34734 Eigenvalues --- 0.34853 0.37731 0.39940 0.41579 0.43946 Eigenvalues --- 0.48817 0.53223 0.56677 0.58879 0.91607 Eigenvalues --- 1.028201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.38184150D-02 EMin= 8.32595879D-03 Quartic linear search produced a step of 0.60926. Iteration 1 RMS(Cart)= 0.05752028 RMS(Int)= 0.00423503 Iteration 2 RMS(Cart)= 0.00385215 RMS(Int)= 0.00285515 Iteration 3 RMS(Cart)= 0.00001620 RMS(Int)= 0.00285511 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00285511 Iteration 1 RMS(Cart)= 0.00054072 RMS(Int)= 0.00016848 Iteration 2 RMS(Cart)= 0.00011049 RMS(Int)= 0.00018251 Iteration 3 RMS(Cart)= 0.00003129 RMS(Int)= 0.00019078 Iteration 4 RMS(Cart)= 0.00001002 RMS(Int)= 0.00019366 Iteration 5 RMS(Cart)= 0.00000330 RMS(Int)= 0.00019463 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00019495 Iteration 7 RMS(Cart)= 0.00000036 RMS(Int)= 0.00019505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81302 0.00512 0.05480 -0.03147 0.02408 2.83709 R2 2.83770 0.00440 -0.00097 0.00910 0.00906 2.84676 R3 2.11707 -0.00589 -0.01051 -0.01580 -0.02631 2.09076 R4 2.22667 -0.01004 -0.01939 -0.03077 -0.05071 2.17596 R5 2.56615 -0.00323 -0.00312 -0.00550 -0.00821 2.55794 R6 2.09092 -0.00030 0.00313 -0.00341 -0.00028 2.09065 R7 4.15740 0.07806 0.00000 0.00000 0.00000 4.15740 R8 2.71154 -0.00174 -0.01136 -0.00129 -0.01281 2.69872 R9 2.07610 0.00009 -0.00181 0.00192 0.00011 2.07621 R10 2.57002 -0.00297 0.00052 -0.00562 -0.00563 2.56439 R11 2.07599 -0.00036 -0.00280 0.00097 -0.00183 2.07416 R12 2.75417 0.01519 0.06544 -0.01526 0.05054 2.80471 R13 2.09957 -0.00209 0.00071 -0.00791 -0.00720 2.09238 R14 4.15740 0.09183 0.00000 0.00000 0.00000 4.15740 R15 2.48340 -0.02329 -0.01191 -0.07769 -0.08225 2.40115 R16 2.12837 -0.01260 -0.02725 -0.02673 -0.05399 2.07438 R17 3.09473 0.03533 0.08267 0.13948 0.22036 3.31509 R18 2.73696 0.04861 0.09288 0.11681 0.21840 2.95536 R19 2.39022 0.06181 0.05269 0.11715 0.18055 2.57077 R20 2.60431 -0.00881 -0.06996 0.03988 -0.03076 2.57355 R21 2.06268 -0.00148 -0.01189 0.00529 -0.00659 2.05609 R22 3.09900 -0.02907 -0.05556 -0.06220 -0.12839 2.97061 R23 2.05074 0.00064 -0.01156 0.01249 0.00093 2.05167 R24 3.02961 -0.03444 -0.06885 -0.05814 -0.12964 2.89997 R25 2.36521 -0.05752 -0.09401 -0.01306 -0.10707 2.25814 R26 2.66579 -0.01139 -0.07937 0.03545 -0.04321 2.62259 R27 2.30612 0.00534 -0.02938 0.02880 -0.00059 2.30553 R28 2.65548 -0.00268 -0.06049 0.04520 -0.01638 2.63909 A1 1.98072 -0.00082 -0.01779 0.01292 -0.00605 1.97466 A2 2.01446 -0.00363 0.01576 -0.02911 -0.01370 2.00076 A3 1.58162 0.00275 -0.02580 0.01160 -0.01126 1.57036 A4 1.91237 0.00367 0.01401 0.00203 0.01706 1.92942 A5 1.90869 0.00307 0.00337 0.04020 0.04196 1.95065 A6 2.04733 -0.00539 0.00379 -0.03356 -0.03211 2.01522 A7 2.18436 0.00145 0.01727 -0.00657 0.00867 2.19304 A8 2.00430 -0.00117 -0.00330 -0.00786 -0.01255 1.99176 A9 2.09241 -0.00075 -0.01518 0.01052 -0.00589 2.08652 A10 2.07037 0.00084 -0.00190 -0.00568 -0.00922 2.06115 A11 2.14076 -0.00169 -0.00164 -0.00476 -0.00600 2.13476 A12 2.06750 0.00071 0.00207 0.00852 0.01079 2.07828 A13 2.06377 0.00150 -0.00206 0.00570 0.00087 2.06464 A14 2.07648 0.00027 0.00244 0.00261 0.00571 2.08219 A15 2.14167 -0.00198 -0.00110 -0.00956 -0.01007 2.13160 A16 2.21098 -0.00042 0.01077 -0.00408 0.00292 2.21390 A17 2.06424 0.00093 -0.01246 0.01392 0.00128 2.06552 A18 2.00537 -0.00084 0.00032 -0.01380 -0.01353 1.99184 A19 2.00152 -0.00368 -0.00746 -0.00534 -0.01604 1.98548 A20 1.93996 -0.00980 -0.03125 -0.02609 -0.05852 1.88144 A21 1.87935 0.01155 0.03249 0.05018 0.08258 1.96193 A22 1.47844 0.00979 -0.03258 0.00571 -0.02670 1.45174 A23 2.15588 -0.00630 0.01449 -0.02982 -0.01832 2.13756 A24 1.97387 -0.00491 0.00603 -0.01157 -0.00398 1.96989 A25 2.46392 0.00074 -0.01777 -0.03736 -0.05363 2.41029 A26 2.03185 0.03330 0.03986 0.02821 0.06131 2.09315 A27 2.88880 0.01839 0.05281 0.10345 0.14519 3.03399 A28 1.81704 -0.01167 -0.01910 -0.05247 -0.06546 1.75158 A29 2.02639 0.00260 0.02025 0.03787 0.05931 2.08569 A30 2.30287 0.00418 0.01195 0.01310 0.02075 2.32362 A31 1.85970 0.00005 -0.00457 0.01300 0.01229 1.87198 A32 2.08700 -0.00710 -0.01724 -0.03487 -0.05501 2.03199 A33 2.31426 0.00162 0.01128 0.00325 0.01005 2.32431 A34 1.84931 0.00560 -0.00386 0.02421 0.01778 1.86710 A35 2.11516 -0.00805 -0.00985 -0.03570 -0.04750 2.06766 A36 2.07275 -0.00505 -0.00402 0.00165 -0.00107 2.07168 A37 1.73237 -0.01246 -0.00982 -0.04231 -0.04417 1.68820 A38 2.38159 -0.00685 -0.00849 -0.02664 -0.03465 2.34694 A39 1.88164 -0.00181 0.00918 -0.02129 -0.01454 1.86710 A40 2.00975 0.00735 -0.00516 0.04169 0.03341 2.04315 A41 1.33084 0.01399 0.02939 -0.00069 0.03051 1.36134 A42 1.69374 -0.00625 -0.00856 -0.01994 -0.02776 1.66597 A43 1.94552 -0.00322 0.00704 -0.02541 -0.02368 1.92184 A44 2.36903 -0.00465 -0.01075 -0.01364 -0.02459 2.34445 A45 1.91890 -0.00536 0.00982 -0.03278 -0.02386 1.89503 A46 1.97349 0.00830 -0.00486 0.05389 0.04988 2.02337 A47 1.90454 0.00100 -0.01092 0.02385 0.01254 1.91708 D1 -0.36080 -0.00507 -0.02497 -0.02647 -0.05092 -0.41172 D2 2.85106 0.00275 0.00699 0.03809 0.04562 2.89668 D3 1.86718 -0.00390 -0.00689 -0.03813 -0.04458 1.82259 D4 -1.20414 0.00393 0.02507 0.02644 0.05195 -1.15219 D5 -2.30649 -0.00961 -0.01194 -0.07874 -0.09086 -2.39735 D6 0.90538 -0.00179 0.02001 -0.01418 0.00568 0.91105 D7 0.28525 -0.00313 -0.03132 -0.04576 -0.07509 0.21016 D8 -1.35456 -0.00834 0.02762 -0.03754 -0.01111 -1.36566 D9 2.75771 -0.00373 0.01708 -0.04051 -0.02217 2.73554 D10 -1.99471 -0.00066 -0.05054 -0.01832 -0.06603 -2.06073 D11 2.64867 -0.00587 0.00840 -0.01009 -0.00204 2.64663 D12 0.47775 -0.00126 -0.00213 -0.01307 -0.01310 0.46465 D13 2.02199 0.00127 -0.06801 -0.00655 -0.07010 1.95190 D14 0.38219 -0.00394 -0.00907 0.00167 -0.00611 0.37608 D15 -1.78873 0.00067 -0.01961 -0.00130 -0.01717 -1.80591 D16 1.55784 -0.00394 -0.05574 -0.06572 -0.11965 1.43819 D17 -0.45330 -0.00469 -0.02677 -0.09130 -0.11603 -0.56932 D18 -2.64397 -0.00816 -0.05169 -0.10282 -0.15057 -2.79454 D19 0.17677 0.00628 0.04175 0.05879 0.10084 0.27762 D20 -3.06887 0.00482 0.02194 0.03738 0.05981 -3.00906 D21 -3.03838 -0.00192 0.00844 -0.00952 -0.00069 -3.03906 D22 -0.00084 -0.00338 -0.01137 -0.03093 -0.04172 -0.04256 D23 0.07800 0.00063 -0.00440 -0.01408 -0.01800 0.05999 D24 -3.11617 -0.00368 -0.02768 -0.04025 -0.06780 3.09922 D25 -2.96397 0.00217 0.01471 0.00717 0.02264 -2.94133 D26 0.12505 -0.00213 -0.00856 -0.01899 -0.02716 0.09790 D27 -0.12716 -0.00843 -0.05154 -0.06648 -0.11754 -0.24469 D28 3.09602 -0.00323 -0.02015 -0.00367 -0.02335 3.07267 D29 3.06910 -0.00404 -0.02737 -0.03969 -0.06677 3.00233 D30 0.00909 0.00117 0.00402 0.02312 0.02741 0.03651 D31 -0.06987 0.00924 0.06367 0.09781 0.15980 0.08994 D32 1.86518 0.00261 0.01230 0.07123 0.08320 1.94838 D33 -2.42348 0.00210 0.00070 0.05520 0.05767 -2.36582 D34 2.99251 0.00426 0.03298 0.03794 0.06958 3.06209 D35 -1.35563 -0.00237 -0.01839 0.01136 -0.00702 -1.36265 D36 0.63890 -0.00288 -0.02999 -0.00467 -0.03256 0.60634 D37 1.07575 0.00021 0.01489 0.04064 0.05884 1.13459 D38 -1.26287 0.00091 0.00944 0.01241 0.02229 -1.24058 D39 -0.92164 0.00114 0.04106 0.04613 0.08723 -0.83441 D40 3.02293 0.00184 0.03561 0.01790 0.05068 3.07361 D41 -3.09100 0.00453 0.03892 0.07846 0.11962 -2.97138 D42 0.85357 0.00523 0.03348 0.05023 0.08307 0.93664 D43 -0.90453 0.00228 0.00978 0.08834 0.09738 -0.80715 D44 3.01462 0.00670 0.02149 0.09791 0.11896 3.13359 D45 0.95123 0.00166 0.02883 0.05614 0.08478 1.03601 D46 -1.21298 0.00180 -0.02165 -0.00807 -0.03294 -1.24592 D47 1.45656 -0.00473 0.00082 -0.00858 -0.00733 1.44923 D48 -1.62069 0.00038 0.00547 -0.00991 -0.00751 -1.62820 D49 0.56963 -0.00302 -0.01170 0.01120 0.00016 0.56978 D50 2.50037 -0.01177 0.01600 0.01056 0.03461 2.53498 D51 -0.74501 -0.02191 -0.02683 -0.08691 -0.10801 -0.85302 D52 -0.06007 -0.00174 -0.01236 0.00675 -0.00561 -0.06568 D53 2.97774 -0.01188 -0.05519 -0.09072 -0.14823 2.82951 D54 -2.91568 0.01154 0.03829 0.04916 0.08592 -2.82976 D55 0.12213 0.00139 -0.00454 -0.04831 -0.05670 0.06543 D56 2.89876 -0.00639 -0.03306 0.00558 -0.02325 2.87551 D57 -0.07496 0.00348 0.01474 0.05224 0.06920 -0.00576 D58 0.00083 0.00290 0.00622 0.03359 0.03818 0.03901 D59 -2.97289 0.01277 0.05402 0.08025 0.13063 -2.84226 D60 1.74495 -0.00282 0.00511 0.02021 0.02280 1.76775 D61 -3.03766 0.00411 0.02779 -0.00544 0.02114 -3.01652 D62 -0.14321 -0.00433 -0.00917 0.04315 0.03607 -0.10715 D63 -1.48591 -0.01097 -0.03125 -0.06134 -0.09169 -1.57760 D64 0.01467 -0.00404 -0.00856 -0.08700 -0.09335 -0.07869 D65 2.90911 -0.01247 -0.04552 -0.03841 -0.07842 2.83068 D66 1.01773 0.01401 0.03178 0.02222 0.04964 1.06737 D67 -0.01810 -0.00591 -0.02038 -0.02382 -0.04551 -0.06361 D68 -3.03219 0.00293 0.01631 0.01759 0.03474 -2.99745 D69 -1.34762 -0.00619 -0.01932 0.01269 -0.00792 -1.35554 D70 0.09386 0.00658 0.01875 -0.00754 0.01065 0.10451 D71 3.04877 -0.00130 -0.01030 0.02186 0.01323 3.06200 Item Value Threshold Converged? Maximum Force 0.057524 0.000450 NO RMS Force 0.010952 0.000300 NO Maximum Displacement 0.231167 0.001800 NO RMS Displacement 0.058666 0.001200 NO Predicted change in Energy=-5.651057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531783 -1.319591 -1.183852 2 6 0 -0.841882 -0.820373 -1.527081 3 6 0 -1.951852 -0.980823 -0.769147 4 6 0 -1.784140 -1.362007 0.596888 5 6 0 -0.522201 -1.474353 1.083079 6 6 0 0.734040 -1.527005 0.294470 7 1 0 -0.937012 -0.431683 -2.558498 8 1 0 0.851466 -2.215414 -1.748989 9 1 0 0.982912 -0.322078 -1.540682 10 1 0 -2.668292 -1.458540 1.240064 11 1 0 -0.391606 -1.704660 2.158197 12 1 0 0.934886 -0.388851 0.822461 13 1 0 1.535868 -2.244912 0.510488 14 1 0 -2.952469 -0.701207 -1.126474 15 6 0 -0.201388 0.685697 0.816119 16 6 0 -0.212574 1.022466 -0.503403 17 1 0 -0.973266 0.653810 1.582287 18 1 0 -1.003192 1.308113 -1.190474 19 6 0 1.280297 0.828711 1.321359 20 6 0 1.242386 1.293794 -0.908945 21 8 0 1.780501 1.726495 -1.914774 22 8 0 1.796144 0.882388 2.397899 23 8 0 2.040798 1.239495 0.235579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501326 0.000000 3 C 2.540705 1.353604 0.000000 4 C 2.921700 2.385889 1.428104 0.000000 5 C 2.504757 2.709764 2.391279 1.357016 0.000000 6 C 1.506441 2.510160 2.940001 2.541636 1.484189 7 H 2.198952 1.106323 2.129139 3.396997 3.810552 8 H 1.106380 2.205177 3.216038 3.630133 3.233689 9 H 1.151468 1.891654 3.105165 3.647909 3.236854 10 H 4.016858 3.376407 2.185961 1.097596 2.151883 11 H 3.488583 3.816541 3.395239 2.119964 1.107237 12 H 2.248123 2.977157 3.349164 2.896726 1.835576 13 H 2.176050 3.440159 3.924230 3.436487 2.270963 14 H 3.539166 2.151573 1.098682 2.184405 3.374327 15 C 2.925509 2.858158 2.890411 2.597356 2.200000 16 C 2.549962 2.200000 2.666246 3.060420 2.974373 17 H 3.716316 3.443639 3.026367 2.385801 2.231982 18 H 3.043192 2.160967 2.513304 3.306673 3.625260 19 C 3.384015 3.916214 4.253400 3.835998 2.934260 20 C 2.722188 3.032485 3.923847 4.298915 3.839865 21 O 3.372267 3.676103 4.751051 5.343591 4.953280 22 O 4.390473 5.026335 5.248733 4.593406 3.557766 23 O 3.292542 3.957256 4.677664 4.639883 3.827818 6 7 8 9 10 6 C 0.000000 7 H 3.483040 0.000000 8 H 2.159495 2.652481 0.000000 9 H 2.209428 2.175792 1.909291 0.000000 10 H 3.531953 4.298935 4.679315 4.728148 0.000000 11 H 2.184517 4.915806 4.131851 4.181213 2.467152 12 H 1.270633 3.864805 3.155257 2.364574 3.781735 13 H 1.097717 4.338388 2.361041 2.865371 4.338850 14 H 4.036257 2.487047 4.141288 3.975239 2.500963 15 C 2.458291 3.630113 4.013069 2.823595 3.295921 16 C 2.834163 2.619689 3.628709 2.076760 3.902002 17 H 3.054394 4.280854 4.760199 3.812076 2.729882 18 H 3.641556 2.214218 4.020813 2.593218 4.041589 19 C 2.627222 4.643096 4.344840 3.099038 4.563933 20 C 3.108622 3.232347 3.629467 1.754269 5.242803 21 O 4.069533 3.529447 4.053300 2.229965 6.315790 22 O 3.370112 5.810576 5.261699 4.198155 5.172206 23 O 3.060165 4.412149 4.158055 2.590895 5.519412 11 12 13 14 15 11 H 0.000000 12 H 2.296764 0.000000 13 H 2.592677 1.975720 0.000000 14 H 4.284157 4.359752 5.020741 0.000000 15 C 2.747937 1.563910 3.420517 3.642199 0.000000 16 C 3.814890 2.250866 3.841977 3.296405 1.361866 17 H 2.496474 2.303372 3.980841 3.618108 1.088037 18 H 4.545815 3.269211 4.686586 2.800204 2.248712 19 C 3.148575 1.360392 3.189041 5.123363 1.571978 20 C 4.589991 2.433848 3.824050 4.650178 2.330260 21 O 5.751518 3.561209 4.659808 5.377375 3.531136 22 O 3.396546 2.199959 3.661976 6.121952 2.555552 23 O 4.275640 2.054017 3.531518 5.527588 2.381411 16 17 18 19 20 16 C 0.000000 17 H 2.250481 0.000000 18 H 1.085696 2.849072 0.000000 19 C 2.365579 2.275351 3.428331 0.000000 20 C 1.534598 3.394839 2.263202 2.278595 0.000000 21 O 2.541648 4.578572 2.906649 3.395405 1.220036 22 O 3.531589 2.896049 4.570989 1.194954 3.378035 23 O 2.381362 3.352794 3.362174 1.387812 1.396548 21 22 23 21 O 0.000000 22 O 4.394531 0.000000 23 O 2.220121 2.205223 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 -0.829082 -0.889403 1.314719 2 6 0 -1.594246 -1.340937 0.104505 3 6 0 -2.451272 -0.580393 -0.616135 4 6 0 -2.406928 0.835805 -0.437535 5 6 0 -1.462563 1.350531 0.389947 6 6 0 -0.634206 0.603395 1.368941 7 1 0 -1.539303 -2.429539 -0.084908 8 1 0 -1.225205 -1.264527 2.277240 9 1 0 0.109475 -1.428501 0.921830 10 1 0 -3.064968 1.474186 -1.041000 11 1 0 -1.384173 2.451493 0.477762 12 1 0 0.308046 0.901344 0.570256 13 1 0 -0.458367 0.965659 2.390130 14 1 0 -3.074967 -0.998119 -1.418389 15 6 0 0.130663 0.670779 -0.966360 16 6 0 0.182348 -0.689144 -1.017492 17 1 0 -0.386272 1.418565 -1.564206 18 1 0 -0.316655 -1.428748 -1.636136 19 6 0 1.407504 1.157080 -0.188991 20 6 0 1.413853 -1.121407 -0.210313 21 8 0 1.981185 -2.185488 -0.024962 22 8 0 1.960376 2.208836 -0.062268 23 8 0 2.120435 0.021695 0.169694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2993297 0.8743949 0.6551928 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2627145866 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.100795468331 A.U. after 16 cycles Convg = 0.2830D-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 -0.019241530 0.017519117 0.002513964 2 6 -0.013455238 -0.043246620 -0.027603674 3 6 -0.004427547 -0.005404780 0.000749640 4 6 -0.001302819 -0.009619158 -0.004437491 5 6 -0.012340333 -0.068460637 0.016437508 6 6 -0.010987758 0.034042974 0.002411116 7 1 -0.000092498 -0.002642685 -0.001009801 8 1 0.000171990 -0.000137437 -0.006437357 9 1 0.032586273 -0.039730921 -0.007274374 10 1 -0.000403674 0.001266648 0.001302649 11 1 0.001183369 0.001592928 0.000163544 12 1 0.041161840 -0.115365279 -0.032799455 13 1 -0.003288307 -0.005989855 0.007580887 14 1 -0.000384842 -0.000774666 -0.000727418 15 6 -0.003384871 0.084118599 0.023480455 16 6 0.021858051 0.044971670 0.007727998 17 1 -0.004321951 0.007873304 0.000274896 18 1 -0.003626499 0.009370958 0.001982361 19 6 -0.048611117 0.051967292 -0.031147861 20 6 -0.023257256 0.032509333 0.007647813 21 8 0.000790284 -0.000848419 -0.004330834 22 8 0.025265037 -0.000746605 0.059600796 23 8 0.026109395 0.007734239 -0.016105362 ------------------------------------------------------------------- Cartesian Forces: Max 0.115365279 RMS 0.027525040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066050148 RMS 0.012228910 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.96D-02 DEPred=-5.65D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 7.73D-01 DXNew= 1.4270D+00 2.3176D+00 Trust test= 1.05D+00 RLast= 7.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00912 0.01522 0.01608 0.01739 0.01931 Eigenvalues --- 0.02114 0.02325 0.02404 0.02433 0.02537 Eigenvalues --- 0.02562 0.02717 0.02831 0.03467 0.03755 Eigenvalues --- 0.04329 0.04702 0.05379 0.06967 0.07788 Eigenvalues --- 0.08517 0.10792 0.12106 0.13378 0.13803 Eigenvalues --- 0.15197 0.15753 0.15824 0.15863 0.15944 Eigenvalues --- 0.16424 0.17343 0.17827 0.18592 0.20548 Eigenvalues --- 0.21234 0.21623 0.24079 0.27102 0.28266 Eigenvalues --- 0.29799 0.30911 0.31146 0.31676 0.33255 Eigenvalues --- 0.33645 0.33660 0.33699 0.33714 0.34735 Eigenvalues --- 0.34860 0.37728 0.39721 0.42045 0.42525 Eigenvalues --- 0.46461 0.52979 0.57116 0.58012 0.99718 Eigenvalues --- 1.260191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.00797074D-02 EMin= 9.12273893D-03 Quartic linear search produced a step of 0.60937. Iteration 1 RMS(Cart)= 0.00494620 RMS(Int)= 0.06400499 Iteration 2 RMS(Cart)= 0.00024471 RMS(Int)= 0.06368257 Iteration 3 RMS(Cart)= 0.00024094 RMS(Int)= 0.06336529 Iteration 4 RMS(Cart)= 0.00023729 RMS(Int)= 0.06305299 Iteration 5 RMS(Cart)= 0.00023373 RMS(Int)= 0.06274554 Iteration 6 RMS(Cart)= 0.00023028 RMS(Int)= 0.06244280 Iteration 7 RMS(Cart)= 0.00022693 RMS(Int)= 0.06214463 Iteration 8 RMS(Cart)= 0.00022366 RMS(Int)= 0.06185092 Iteration 9 RMS(Cart)= 0.00022049 RMS(Int)= 0.06156153 Iteration 10 RMS(Cart)= 0.00021740 RMS(Int)= 0.06127636 Iteration 11 RMS(Cart)= 0.00021440 RMS(Int)= 0.06099528 Iteration 12 RMS(Cart)= 0.00021147 RMS(Int)= 0.06071819 Iteration 13 RMS(Cart)= 0.00020862 RMS(Int)= 0.06044500 Iteration 14 RMS(Cart)= 0.00020585 RMS(Int)= 0.06017559 Iteration 15 RMS(Cart)= 0.00020314 RMS(Int)= 0.05990987 Iteration 16 RMS(Cart)= 0.00020051 RMS(Int)= 0.05964775 Iteration 17 RMS(Cart)= 0.00019794 RMS(Int)= 0.05938914 Iteration 18 RMS(Cart)= 0.00019543 RMS(Int)= 0.05913395 Iteration 19 RMS(Cart)= 0.00019299 RMS(Int)= 0.05888210 Iteration 20 RMS(Cart)= 0.00019060 RMS(Int)= 0.05863350 Iteration 21 RMS(Cart)= 0.00018827 RMS(Int)= 0.05838809 Iteration 22 RMS(Cart)= 0.00018600 RMS(Int)= 0.05814578 Iteration 23 RMS(Cart)= 0.00018378 RMS(Int)= 0.05790650 Iteration 24 RMS(Cart)= 0.00018161 RMS(Int)= 0.05767018 Iteration 25 RMS(Cart)= 0.00017949 RMS(Int)= 0.05743675 Iteration 26 RMS(Cart)= 0.00017742 RMS(Int)= 0.05720616 Iteration 27 RMS(Cart)= 0.00017515 RMS(Int)= 0.05697864 Iteration 28 RMS(Cart)= 0.00017283 RMS(Int)= 0.05675426 Iteration 29 RMS(Cart)= 0.00017057 RMS(Int)= 0.05653294 Iteration 30 RMS(Cart)= 0.00016836 RMS(Int)= 0.05631461 Iteration 31 RMS(Cart)= 0.00016621 RMS(Int)= 0.05609920 Iteration 32 RMS(Cart)= 0.00016410 RMS(Int)= 0.05588664 Iteration 33 RMS(Cart)= 0.00016204 RMS(Int)= 0.05567687 Iteration 34 RMS(Cart)= 0.00016003 RMS(Int)= 0.05546982 Iteration 35 RMS(Cart)= 0.00015807 RMS(Int)= 0.05526543 Iteration 36 RMS(Cart)= 0.00015614 RMS(Int)= 0.05506364 Iteration 37 RMS(Cart)= 0.00015426 RMS(Int)= 0.05486439 Iteration 38 RMS(Cart)= 0.00015243 RMS(Int)= 0.05466764 Iteration 39 RMS(Cart)= 0.00015063 RMS(Int)= 0.05447331 Iteration 40 RMS(Cart)= 0.00014887 RMS(Int)= 0.05428137 Iteration 41 RMS(Cart)= 0.00014714 RMS(Int)= 0.05409177 Iteration 42 RMS(Cart)= 0.00014545 RMS(Int)= 0.05390444 Iteration 43 RMS(Cart)= 0.00014380 RMS(Int)= 0.05371935 Iteration 44 RMS(Cart)= 0.00014218 RMS(Int)= 0.05353645 Iteration 45 RMS(Cart)= 0.00014060 RMS(Int)= 0.05335569 Iteration 46 RMS(Cart)= 0.00013905 RMS(Int)= 0.05317703 Iteration 47 RMS(Cart)= 0.00013752 RMS(Int)= 0.05300043 Iteration 48 RMS(Cart)= 0.00013603 RMS(Int)= 0.05282585 Iteration 49 RMS(Cart)= 0.00013457 RMS(Int)= 0.05265324 Iteration 50 RMS(Cart)= 0.00013314 RMS(Int)= 0.05248257 Iteration 51 RMS(Cart)= 0.00013173 RMS(Int)= 0.05231379 Iteration 52 RMS(Cart)= 0.00013035 RMS(Int)= 0.05214688 Iteration 53 RMS(Cart)= 0.00012899 RMS(Int)= 0.05198181 Iteration 54 RMS(Cart)= 0.00012744 RMS(Int)= 0.05181877 Iteration 55 RMS(Cart)= 0.00012592 RMS(Int)= 0.05165774 Iteration 56 RMS(Cart)= 0.00012443 RMS(Int)= 0.05149868 Iteration 57 RMS(Cart)= 0.00012297 RMS(Int)= 0.05134153 Iteration 58 RMS(Cart)= 0.00012154 RMS(Int)= 0.05118627 Iteration 59 RMS(Cart)= 0.00012013 RMS(Int)= 0.05103285 Iteration 60 RMS(Cart)= 0.00011876 RMS(Int)= 0.05088124 Iteration 61 RMS(Cart)= 0.00011741 RMS(Int)= 0.05073141 Iteration 62 RMS(Cart)= 0.00011608 RMS(Int)= 0.05058332 Iteration 63 RMS(Cart)= 0.00011478 RMS(Int)= 0.05043694 Iteration 64 RMS(Cart)= 0.00011351 RMS(Int)= 0.05029224 Iteration 65 RMS(Cart)= 0.00011226 RMS(Int)= 0.05014917 Iteration 66 RMS(Cart)= 0.00011103 RMS(Int)= 0.05000772 Iteration 67 RMS(Cart)= 0.00010983 RMS(Int)= 0.04986786 Iteration 68 RMS(Cart)= 0.00010864 RMS(Int)= 0.04972954 Iteration 69 RMS(Cart)= 0.00010748 RMS(Int)= 0.04959276 Iteration 70 RMS(Cart)= 0.00010621 RMS(Int)= 0.04945761 Iteration 71 RMS(Cart)= 0.00010487 RMS(Int)= 0.04932417 Iteration 72 RMS(Cart)= 0.00010356 RMS(Int)= 0.04919239 Iteration 73 RMS(Cart)= 0.00010227 RMS(Int)= 0.04906226 Iteration 74 RMS(Cart)= 0.00010101 RMS(Int)= 0.04893373 Iteration 75 RMS(Cart)= 0.00009978 RMS(Int)= 0.04880678 Iteration 76 RMS(Cart)= 0.00009857 RMS(Int)= 0.04868138 Iteration 77 RMS(Cart)= 0.00009738 RMS(Int)= 0.04855749 Iteration 78 RMS(Cart)= 0.00009621 RMS(Int)= 0.04843508 Iteration 79 RMS(Cart)= 0.00009507 RMS(Int)= 0.04831414 Iteration 80 RMS(Cart)= 0.00009394 RMS(Int)= 0.04819463 Iteration 81 RMS(Cart)= 0.00009284 RMS(Int)= 0.04807652 Iteration 82 RMS(Cart)= 0.00009176 RMS(Int)= 0.04795979 Iteration 83 RMS(Cart)= 0.00009069 RMS(Int)= 0.04784442 Iteration 84 RMS(Cart)= 0.00008965 RMS(Int)= 0.04773038 Iteration 85 RMS(Cart)= 0.00008863 RMS(Int)= 0.04761764 Iteration 86 RMS(Cart)= 0.00008762 RMS(Int)= 0.04750619 Iteration 87 RMS(Cart)= 0.00008663 RMS(Int)= 0.04739599 Iteration 88 RMS(Cart)= 0.00008566 RMS(Int)= 0.04728704 Iteration 89 RMS(Cart)= 0.00008471 RMS(Int)= 0.04717930 Iteration 90 RMS(Cart)= 0.00008377 RMS(Int)= 0.04707275 Iteration 91 RMS(Cart)= 0.00008285 RMS(Int)= 0.04696738 Iteration 92 RMS(Cart)= 0.00008194 RMS(Int)= 0.04686316 Iteration 93 RMS(Cart)= 0.00008105 RMS(Int)= 0.04676008 Iteration 94 RMS(Cart)= 0.00008017 RMS(Int)= 0.04665811 Iteration 95 RMS(Cart)= 0.00007931 RMS(Int)= 0.04655724 Iteration 96 RMS(Cart)= 0.00007847 RMS(Int)= 0.04645745 Iteration 97 RMS(Cart)= 0.00007764 RMS(Int)= 0.04635872 Iteration 98 RMS(Cart)= 0.00007682 RMS(Int)= 0.04626103 Iteration 99 RMS(Cart)= 0.00007601 RMS(Int)= 0.04616437 Iteration100 RMS(Cart)= 0.00007522 RMS(Int)= 0.04606872 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00483176 RMS(Int)= 0.06078187 Iteration 2 RMS(Cart)= 0.00020413 RMS(Int)= 0.06051691 Iteration 3 RMS(Cart)= 0.00020142 RMS(Int)= 0.06025561 Iteration 4 RMS(Cart)= 0.00019878 RMS(Int)= 0.05999787 Iteration 5 RMS(Cart)= 0.00019620 RMS(Int)= 0.05974361 Iteration 6 RMS(Cart)= 0.00019369 RMS(Int)= 0.05949273 Iteration 7 RMS(Cart)= 0.00019123 RMS(Int)= 0.05924516 Iteration 8 RMS(Cart)= 0.00018884 RMS(Int)= 0.05900081 Iteration 9 RMS(Cart)= 0.00018651 RMS(Int)= 0.05875961 Iteration 10 RMS(Cart)= 0.00018423 RMS(Int)= 0.05852148 Iteration 11 RMS(Cart)= 0.00018200 RMS(Int)= 0.05828636 Iteration 12 RMS(Cart)= 0.00017983 RMS(Int)= 0.05805417 Iteration 13 RMS(Cart)= 0.00017770 RMS(Int)= 0.05782484 Iteration 14 RMS(Cart)= 0.00017549 RMS(Int)= 0.05759848 Iteration 15 RMS(Cart)= 0.00017313 RMS(Int)= 0.05737528 Iteration 16 RMS(Cart)= 0.00017083 RMS(Int)= 0.05715516 Iteration 17 RMS(Cart)= 0.00016858 RMS(Int)= 0.05693805 Iteration 18 RMS(Cart)= 0.00016639 RMS(Int)= 0.05672388 Iteration 19 RMS(Cart)= 0.00016424 RMS(Int)= 0.05651258 Iteration 20 RMS(Cart)= 0.00016215 RMS(Int)= 0.05630408 Iteration 21 RMS(Cart)= 0.00016010 RMS(Int)= 0.05609832 Iteration 22 RMS(Cart)= 0.00015810 RMS(Int)= 0.05589525 Iteration 23 RMS(Cart)= 0.00015614 RMS(Int)= 0.05569478 Iteration 24 RMS(Cart)= 0.00015423 RMS(Int)= 0.05549688 Iteration 25 RMS(Cart)= 0.00015236 RMS(Int)= 0.05530148 Iteration 26 RMS(Cart)= 0.00015053 RMS(Int)= 0.05510853 Iteration 27 RMS(Cart)= 0.00014874 RMS(Int)= 0.05491797 Iteration 28 RMS(Cart)= 0.00014699 RMS(Int)= 0.05472975 Iteration 29 RMS(Cart)= 0.00014527 RMS(Int)= 0.05454383 Iteration 30 RMS(Cart)= 0.00014359 RMS(Int)= 0.05436016 Iteration 31 RMS(Cart)= 0.00014195 RMS(Int)= 0.05417868 Iteration 32 RMS(Cart)= 0.00014034 RMS(Int)= 0.05399936 Iteration 33 RMS(Cart)= 0.00013876 RMS(Int)= 0.05382214 Iteration 34 RMS(Cart)= 0.00013721 RMS(Int)= 0.05364700 Iteration 35 RMS(Cart)= 0.00013570 RMS(Int)= 0.05347387 Iteration 36 RMS(Cart)= 0.00013421 RMS(Int)= 0.05330273 Iteration 37 RMS(Cart)= 0.00013276 RMS(Int)= 0.05313354 Iteration 38 RMS(Cart)= 0.00013133 RMS(Int)= 0.05296625 Iteration 39 RMS(Cart)= 0.00012993 RMS(Int)= 0.05280083 Iteration 40 RMS(Cart)= 0.00012856 RMS(Int)= 0.05263724 Iteration 41 RMS(Cart)= 0.00012721 RMS(Int)= 0.05247545 Iteration 42 RMS(Cart)= 0.00012589 RMS(Int)= 0.05231542 Iteration 43 RMS(Cart)= 0.00012445 RMS(Int)= 0.05215730 Iteration 44 RMS(Cart)= 0.00012297 RMS(Int)= 0.05200110 Iteration 45 RMS(Cart)= 0.00012153 RMS(Int)= 0.05184678 Iteration 46 RMS(Cart)= 0.00012011 RMS(Int)= 0.05169432 Iteration 47 RMS(Cart)= 0.00011872 RMS(Int)= 0.05154366 Iteration 48 RMS(Cart)= 0.00011735 RMS(Int)= 0.05139479 Iteration 49 RMS(Cart)= 0.00011602 RMS(Int)= 0.05124766 Iteration 50 RMS(Cart)= 0.00011471 RMS(Int)= 0.05110224 Iteration 51 RMS(Cart)= 0.00011342 RMS(Int)= 0.05095850 Iteration 52 RMS(Cart)= 0.00011216 RMS(Int)= 0.05081640 Iteration 53 RMS(Cart)= 0.00011092 RMS(Int)= 0.05067592 Iteration 54 RMS(Cart)= 0.00010970 RMS(Int)= 0.05053702 Iteration 55 RMS(Cart)= 0.00010850 RMS(Int)= 0.05039968 Iteration 56 RMS(Cart)= 0.00010733 RMS(Int)= 0.05026387 Iteration 57 RMS(Cart)= 0.00010610 RMS(Int)= 0.05012964 Iteration 58 RMS(Cart)= 0.00010475 RMS(Int)= 0.04999712 Iteration 59 RMS(Cart)= 0.00010343 RMS(Int)= 0.04986627 Iteration 60 RMS(Cart)= 0.00010214 RMS(Int)= 0.04973706 Iteration 61 RMS(Cart)= 0.00010088 RMS(Int)= 0.04960945 Iteration 62 RMS(Cart)= 0.00009963 RMS(Int)= 0.04948342 Iteration 63 RMS(Cart)= 0.00009841 RMS(Int)= 0.04935893 Iteration 64 RMS(Cart)= 0.00009722 RMS(Int)= 0.04923596 Iteration 65 RMS(Cart)= 0.00009605 RMS(Int)= 0.04911447 Iteration 66 RMS(Cart)= 0.00009489 RMS(Int)= 0.04899444 Iteration 67 RMS(Cart)= 0.00009377 RMS(Int)= 0.04887584 Iteration 68 RMS(Cart)= 0.00009266 RMS(Int)= 0.04875865 Iteration 69 RMS(Cart)= 0.00009157 RMS(Int)= 0.04864284 Iteration 70 RMS(Cart)= 0.00009050 RMS(Int)= 0.04852838 Iteration 71 RMS(Cart)= 0.00008945 RMS(Int)= 0.04841525 Iteration 72 RMS(Cart)= 0.00008842 RMS(Int)= 0.04830342 Iteration 73 RMS(Cart)= 0.00008741 RMS(Int)= 0.04819287 Iteration 74 RMS(Cart)= 0.00008642 RMS(Int)= 0.04808359 Iteration 75 RMS(Cart)= 0.00008544 RMS(Int)= 0.04797554 Iteration 76 RMS(Cart)= 0.00008448 RMS(Int)= 0.04786870 Iteration 77 RMS(Cart)= 0.00008354 RMS(Int)= 0.04776306 Iteration 78 RMS(Cart)= 0.00008261 RMS(Int)= 0.04765860 Iteration 79 RMS(Cart)= 0.00008170 RMS(Int)= 0.04755528 Iteration 80 RMS(Cart)= 0.00008081 RMS(Int)= 0.04745310 Iteration 81 RMS(Cart)= 0.00007993 RMS(Int)= 0.04735203 Iteration 82 RMS(Cart)= 0.00007906 RMS(Int)= 0.04725206 Iteration 83 RMS(Cart)= 0.00007821 RMS(Int)= 0.04715317 Iteration 84 RMS(Cart)= 0.00007738 RMS(Int)= 0.04705533 Iteration 85 RMS(Cart)= 0.00007656 RMS(Int)= 0.04695854 Iteration 86 RMS(Cart)= 0.00007575 RMS(Int)= 0.04686277 Iteration 87 RMS(Cart)= 0.00007495 RMS(Int)= 0.04676801 Iteration 88 RMS(Cart)= 0.00007417 RMS(Int)= 0.04667424 Iteration 89 RMS(Cart)= 0.00007340 RMS(Int)= 0.04658145 Iteration 90 RMS(Cart)= 0.00007264 RMS(Int)= 0.04648962 Iteration 91 RMS(Cart)= 0.00007189 RMS(Int)= 0.04639873 Iteration 92 RMS(Cart)= 0.00007116 RMS(Int)= 0.04630877 Iteration 93 RMS(Cart)= 0.00007044 RMS(Int)= 0.04621973 Iteration 94 RMS(Cart)= 0.00006973 RMS(Int)= 0.04613159 Iteration 95 RMS(Cart)= 0.00006903 RMS(Int)= 0.04604433 Iteration 96 RMS(Cart)= 0.00006834 RMS(Int)= 0.04595795 Iteration 97 RMS(Cart)= 0.00006766 RMS(Int)= 0.04587243 Iteration 98 RMS(Cart)= 0.00006699 RMS(Int)= 0.04578775 Iteration 99 RMS(Cart)= 0.00006633 RMS(Int)= 0.04570391 Iteration100 RMS(Cart)= 0.00006568 RMS(Int)= 0.04562089 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00472508 RMS(Int)= 0.05759482 Iteration 2 RMS(Cart)= 0.00016584 RMS(Int)= 0.05738318 Iteration 3 RMS(Cart)= 0.00016367 RMS(Int)= 0.05717441 Iteration 4 RMS(Cart)= 0.00016155 RMS(Int)= 0.05696845 Iteration 5 RMS(Cart)= 0.00015947 RMS(Int)= 0.05676522 Iteration 6 RMS(Cart)= 0.00015745 RMS(Int)= 0.05656467 Iteration 7 RMS(Cart)= 0.00015547 RMS(Int)= 0.05636673 Iteration 8 RMS(Cart)= 0.00015353 RMS(Int)= 0.05617135 Iteration 9 RMS(Cart)= 0.00015164 RMS(Int)= 0.05597847 Iteration 10 RMS(Cart)= 0.00014979 RMS(Int)= 0.05578803 Iteration 11 RMS(Cart)= 0.00014798 RMS(Int)= 0.05559998 Iteration 12 RMS(Cart)= 0.00014620 RMS(Int)= 0.05541427 Iteration 13 RMS(Cart)= 0.00014447 RMS(Int)= 0.05523085 Iteration 14 RMS(Cart)= 0.00014277 RMS(Int)= 0.05504967 Iteration 15 RMS(Cart)= 0.00014111 RMS(Int)= 0.05487069 Iteration 16 RMS(Cart)= 0.00013948 RMS(Int)= 0.05469385 Iteration 17 RMS(Cart)= 0.00013788 RMS(Int)= 0.05451912 Iteration 18 RMS(Cart)= 0.00013632 RMS(Int)= 0.05434645 Iteration 19 RMS(Cart)= 0.00013479 RMS(Int)= 0.05417580 Iteration 20 RMS(Cart)= 0.00013329 RMS(Int)= 0.05400712 Iteration 21 RMS(Cart)= 0.00013182 RMS(Int)= 0.05384039 Iteration 22 RMS(Cart)= 0.00013038 RMS(Int)= 0.05367555 Iteration 23 RMS(Cart)= 0.00012897 RMS(Int)= 0.05351258 Iteration 24 RMS(Cart)= 0.00012758 RMS(Int)= 0.05335144 Iteration 25 RMS(Cart)= 0.00012622 RMS(Int)= 0.05319209 Iteration 26 RMS(Cart)= 0.00012489 RMS(Int)= 0.05303449 Iteration 27 RMS(Cart)= 0.00012358 RMS(Int)= 0.05287863 Iteration 28 RMS(Cart)= 0.00012229 RMS(Int)= 0.05272445 Iteration 29 RMS(Cart)= 0.00012103 RMS(Int)= 0.05257193 Iteration 30 RMS(Cart)= 0.00011962 RMS(Int)= 0.05242124 Iteration 31 RMS(Cart)= 0.00011823 RMS(Int)= 0.05227235 Iteration 32 RMS(Cart)= 0.00011685 RMS(Int)= 0.05212523 Iteration 33 RMS(Cart)= 0.00011551 RMS(Int)= 0.05197985 Iteration 34 RMS(Cart)= 0.00011419 RMS(Int)= 0.05183617 Iteration 35 RMS(Cart)= 0.00011290 RMS(Int)= 0.05169416 Iteration 36 RMS(Cart)= 0.00011163 RMS(Int)= 0.05155379 Iteration 37 RMS(Cart)= 0.00011038 RMS(Int)= 0.05141503 Iteration 38 RMS(Cart)= 0.00010915 RMS(Int)= 0.05127785 Iteration 39 RMS(Cart)= 0.00010795 RMS(Int)= 0.05114221 Iteration 40 RMS(Cart)= 0.00010677 RMS(Int)= 0.05100809 Iteration 41 RMS(Cart)= 0.00010562 RMS(Int)= 0.05087547 Iteration 42 RMS(Cart)= 0.00010440 RMS(Int)= 0.05074439 Iteration 43 RMS(Cart)= 0.00010308 RMS(Int)= 0.05061498 Iteration 44 RMS(Cart)= 0.00010178 RMS(Int)= 0.05048721 Iteration 45 RMS(Cart)= 0.00010051 RMS(Int)= 0.05036103 Iteration 46 RMS(Cart)= 0.00009926 RMS(Int)= 0.05023642 Iteration 47 RMS(Cart)= 0.00009804 RMS(Int)= 0.05011335 Iteration 48 RMS(Cart)= 0.00009684 RMS(Int)= 0.04999179 Iteration 49 RMS(Cart)= 0.00009566 RMS(Int)= 0.04987171 Iteration 50 RMS(Cart)= 0.00009451 RMS(Int)= 0.04975308 Iteration 51 RMS(Cart)= 0.00009337 RMS(Int)= 0.04963588 Iteration 52 RMS(Cart)= 0.00009226 RMS(Int)= 0.04952007 Iteration 53 RMS(Cart)= 0.00009117 RMS(Int)= 0.04940564 Iteration 54 RMS(Cart)= 0.00009010 RMS(Int)= 0.04929256 Iteration 55 RMS(Cart)= 0.00008904 RMS(Int)= 0.04918080 Iteration 56 RMS(Cart)= 0.00008801 RMS(Int)= 0.04907034 Iteration 57 RMS(Cart)= 0.00008699 RMS(Int)= 0.04896116 Iteration 58 RMS(Cart)= 0.00008600 RMS(Int)= 0.04885323 Iteration 59 RMS(Cart)= 0.00008502 RMS(Int)= 0.04874653 Iteration 60 RMS(Cart)= 0.00008406 RMS(Int)= 0.04864104 Iteration 61 RMS(Cart)= 0.00008311 RMS(Int)= 0.04853674 Iteration 62 RMS(Cart)= 0.00008218 RMS(Int)= 0.04843361 Iteration 63 RMS(Cart)= 0.00008127 RMS(Int)= 0.04833163 Iteration 64 RMS(Cart)= 0.00008037 RMS(Int)= 0.04823077 Iteration 65 RMS(Cart)= 0.00007949 RMS(Int)= 0.04813103 Iteration 66 RMS(Cart)= 0.00007862 RMS(Int)= 0.04803237 Iteration 67 RMS(Cart)= 0.00007777 RMS(Int)= 0.04793479 Iteration 68 RMS(Cart)= 0.00007693 RMS(Int)= 0.04783826 Iteration 69 RMS(Cart)= 0.00007610 RMS(Int)= 0.04774278 Iteration 70 RMS(Cart)= 0.00007529 RMS(Int)= 0.04764831 Iteration 71 RMS(Cart)= 0.00007449 RMS(Int)= 0.04755484 Iteration 72 RMS(Cart)= 0.00007371 RMS(Int)= 0.04746236 Iteration 73 RMS(Cart)= 0.00007293 RMS(Int)= 0.04737085 Iteration 74 RMS(Cart)= 0.00007217 RMS(Int)= 0.04728030 Iteration 75 RMS(Cart)= 0.00007143 RMS(Int)= 0.04719069 Iteration 76 RMS(Cart)= 0.00007069 RMS(Int)= 0.04710200 Iteration 77 RMS(Cart)= 0.00006996 RMS(Int)= 0.04701423 Iteration 78 RMS(Cart)= 0.00006925 RMS(Int)= 0.04692735 Iteration 79 RMS(Cart)= 0.00006855 RMS(Int)= 0.04684136 Iteration 80 RMS(Cart)= 0.00006786 RMS(Int)= 0.04675623 Iteration 81 RMS(Cart)= 0.00006718 RMS(Int)= 0.04667196 Iteration 82 RMS(Cart)= 0.00006651 RMS(Int)= 0.04658854 Iteration 83 RMS(Cart)= 0.00006584 RMS(Int)= 0.04650594 Iteration 84 RMS(Cart)= 0.00006519 RMS(Int)= 0.04642416 Iteration 85 RMS(Cart)= 0.00006455 RMS(Int)= 0.04634319 Iteration 86 RMS(Cart)= 0.00006392 RMS(Int)= 0.04626301 Iteration 87 RMS(Cart)= 0.00006330 RMS(Int)= 0.04618361 Iteration 88 RMS(Cart)= 0.00006269 RMS(Int)= 0.04610498 Iteration 89 RMS(Cart)= 0.00006208 RMS(Int)= 0.04602711 Iteration 90 RMS(Cart)= 0.00006149 RMS(Int)= 0.04594999 Iteration 91 RMS(Cart)= 0.00006090 RMS(Int)= 0.04587360 Iteration 92 RMS(Cart)= 0.00006032 RMS(Int)= 0.04579794 Iteration 93 RMS(Cart)= 0.00005975 RMS(Int)= 0.04572300 Iteration 94 RMS(Cart)= 0.00005919 RMS(Int)= 0.04564876 Iteration 95 RMS(Cart)= 0.00005864 RMS(Int)= 0.04557522 Iteration 96 RMS(Cart)= 0.00005809 RMS(Int)= 0.04550236 Iteration 97 RMS(Cart)= 0.00005755 RMS(Int)= 0.04543018 Iteration 98 RMS(Cart)= 0.00005702 RMS(Int)= 0.04535867 Iteration 99 RMS(Cart)= 0.00005650 RMS(Int)= 0.04528782 Iteration100 RMS(Cart)= 0.00005598 RMS(Int)= 0.04521761 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00462673 RMS(Int)= 0.05445014 Iteration 2 RMS(Cart)= 0.00012734 RMS(Int)= 0.05429072 Iteration 3 RMS(Cart)= 0.00012595 RMS(Int)= 0.05413312 Iteration 4 RMS(Cart)= 0.00012458 RMS(Int)= 0.05397729 Iteration 5 RMS(Cart)= 0.00012324 RMS(Int)= 0.05382320 Iteration 6 RMS(Cart)= 0.00012193 RMS(Int)= 0.05367081 Iteration 7 RMS(Cart)= 0.00012064 RMS(Int)= 0.05352010 Iteration 8 RMS(Cart)= 0.00011937 RMS(Int)= 0.05337103 Iteration 9 RMS(Cart)= 0.00011813 RMS(Int)= 0.05322358 Iteration 10 RMS(Cart)= 0.00011691 RMS(Int)= 0.05307770 Iteration 11 RMS(Cart)= 0.00011571 RMS(Int)= 0.05293338 Iteration 12 RMS(Cart)= 0.00011447 RMS(Int)= 0.05279066 Iteration 13 RMS(Cart)= 0.00011315 RMS(Int)= 0.05264963 Iteration 14 RMS(Cart)= 0.00011185 RMS(Int)= 0.05251025 Iteration 15 RMS(Cart)= 0.00011058 RMS(Int)= 0.05237249 Iteration 16 RMS(Cart)= 0.00010933 RMS(Int)= 0.05223631 Iteration 17 RMS(Cart)= 0.00010811 RMS(Int)= 0.05210170 Iteration 18 RMS(Cart)= 0.00010690 RMS(Int)= 0.05196862 Iteration 19 RMS(Cart)= 0.00010572 RMS(Int)= 0.05183704 Iteration 20 RMS(Cart)= 0.00010456 RMS(Int)= 0.05170694 Iteration 21 RMS(Cart)= 0.00010343 RMS(Int)= 0.05157828 Iteration 22 RMS(Cart)= 0.00010231 RMS(Int)= 0.05145105 Iteration 23 RMS(Cart)= 0.00010114 RMS(Int)= 0.05132530 Iteration 24 RMS(Cart)= 0.00009986 RMS(Int)= 0.05120114 Iteration 25 RMS(Cart)= 0.00009861 RMS(Int)= 0.05107853 Iteration 26 RMS(Cart)= 0.00009739 RMS(Int)= 0.05095745 Iteration 27 RMS(Cart)= 0.00009618 RMS(Int)= 0.05083786 Iteration 28 RMS(Cart)= 0.00009501 RMS(Int)= 0.05071975 Iteration 29 RMS(Cart)= 0.00009385 RMS(Int)= 0.05060307 Iteration 30 RMS(Cart)= 0.00009271 RMS(Int)= 0.05048781 Iteration 31 RMS(Cart)= 0.00009160 RMS(Int)= 0.05037394 Iteration 32 RMS(Cart)= 0.00009050 RMS(Int)= 0.05026143 Iteration 33 RMS(Cart)= 0.00008943 RMS(Int)= 0.05015026 Iteration 34 RMS(Cart)= 0.00008838 RMS(Int)= 0.05004040 Iteration 35 RMS(Cart)= 0.00008734 RMS(Int)= 0.04993184 Iteration 36 RMS(Cart)= 0.00008632 RMS(Int)= 0.04982453 Iteration 37 RMS(Cart)= 0.00008533 RMS(Int)= 0.04971847 Iteration 38 RMS(Cart)= 0.00008434 RMS(Int)= 0.04961364 Iteration 39 RMS(Cart)= 0.00008338 RMS(Int)= 0.04951000 Iteration 40 RMS(Cart)= 0.00008243 RMS(Int)= 0.04940754 Iteration 41 RMS(Cart)= 0.00008150 RMS(Int)= 0.04930624 Iteration 42 RMS(Cart)= 0.00008059 RMS(Int)= 0.04920609 Iteration 43 RMS(Cart)= 0.00007969 RMS(Int)= 0.04910705 Iteration 44 RMS(Cart)= 0.00007880 RMS(Int)= 0.04900911 Iteration 45 RMS(Cart)= 0.00007794 RMS(Int)= 0.04891225 Iteration 46 RMS(Cart)= 0.00007708 RMS(Int)= 0.04881646 Iteration 47 RMS(Cart)= 0.00007624 RMS(Int)= 0.04872171 Iteration 48 RMS(Cart)= 0.00007541 RMS(Int)= 0.04862800 Iteration 49 RMS(Cart)= 0.00007460 RMS(Int)= 0.04853529 Iteration 50 RMS(Cart)= 0.00007380 RMS(Int)= 0.04844358 Iteration 51 RMS(Cart)= 0.00007302 RMS(Int)= 0.04835285 Iteration 52 RMS(Cart)= 0.00007224 RMS(Int)= 0.04826308 Iteration 53 RMS(Cart)= 0.00007148 RMS(Int)= 0.04817426 Iteration 54 RMS(Cart)= 0.00007073 RMS(Int)= 0.04808638 Iteration 55 RMS(Cart)= 0.00006999 RMS(Int)= 0.04799941 Iteration 56 RMS(Cart)= 0.00006927 RMS(Int)= 0.04791335 Iteration 57 RMS(Cart)= 0.00006855 RMS(Int)= 0.04782817 Iteration 58 RMS(Cart)= 0.00006785 RMS(Int)= 0.04774387 Iteration 59 RMS(Cart)= 0.00006716 RMS(Int)= 0.04766044 Iteration 60 RMS(Cart)= 0.00006647 RMS(Int)= 0.04757785 Iteration 61 RMS(Cart)= 0.00006580 RMS(Int)= 0.04749610 Iteration 62 RMS(Cart)= 0.00006514 RMS(Int)= 0.04741517 Iteration 63 RMS(Cart)= 0.00006449 RMS(Int)= 0.04733505 Iteration 64 RMS(Cart)= 0.00006385 RMS(Int)= 0.04725573 Iteration 65 RMS(Cart)= 0.00006321 RMS(Int)= 0.04717720 Iteration 66 RMS(Cart)= 0.00006259 RMS(Int)= 0.04709944 Iteration 67 RMS(Cart)= 0.00006198 RMS(Int)= 0.04702245 Iteration 68 RMS(Cart)= 0.00006137 RMS(Int)= 0.04694621 Iteration 69 RMS(Cart)= 0.00006078 RMS(Int)= 0.04687071 Iteration 70 RMS(Cart)= 0.00006019 RMS(Int)= 0.04679594 Iteration 71 RMS(Cart)= 0.00005961 RMS(Int)= 0.04672189 Iteration 72 RMS(Cart)= 0.00005904 RMS(Int)= 0.04664855 Iteration 73 RMS(Cart)= 0.00005848 RMS(Int)= 0.04657592 Iteration 74 RMS(Cart)= 0.00005792 RMS(Int)= 0.04650397 Iteration 75 RMS(Cart)= 0.00005738 RMS(Int)= 0.04643270 Iteration 76 RMS(Cart)= 0.00005684 RMS(Int)= 0.04636210 Iteration 77 RMS(Cart)= 0.00005631 RMS(Int)= 0.04629216 Iteration 78 RMS(Cart)= 0.00005578 RMS(Int)= 0.04622288 Iteration 79 RMS(Cart)= 0.00005527 RMS(Int)= 0.04615423 Iteration 80 RMS(Cart)= 0.00005476 RMS(Int)= 0.04608623 Iteration 81 RMS(Cart)= 0.00005425 RMS(Int)= 0.04601884 Iteration 82 RMS(Cart)= 0.00005376 RMS(Int)= 0.04595208 Iteration 83 RMS(Cart)= 0.00005327 RMS(Int)= 0.04588592 Iteration 84 RMS(Cart)= 0.00005279 RMS(Int)= 0.04582036 Iteration 85 RMS(Cart)= 0.00005231 RMS(Int)= 0.04575540 Iteration 86 RMS(Cart)= 0.00005184 RMS(Int)= 0.04569102 Iteration 87 RMS(Cart)= 0.00005138 RMS(Int)= 0.04562721 Iteration 88 RMS(Cart)= 0.00005092 RMS(Int)= 0.04556398 Iteration 89 RMS(Cart)= 0.00005047 RMS(Int)= 0.04550130 Iteration 90 RMS(Cart)= 0.00005002 RMS(Int)= 0.04543919 Iteration 91 RMS(Cart)= 0.00004958 RMS(Int)= 0.04537761 Iteration 92 RMS(Cart)= 0.00004915 RMS(Int)= 0.04531658 Iteration 93 RMS(Cart)= 0.00004872 RMS(Int)= 0.04525608 Iteration 94 RMS(Cart)= 0.00004830 RMS(Int)= 0.04519611 Iteration 95 RMS(Cart)= 0.00004788 RMS(Int)= 0.04513666 Iteration 96 RMS(Cart)= 0.00004747 RMS(Int)= 0.04507772 Iteration 97 RMS(Cart)= 0.00004706 RMS(Int)= 0.04501928 Iteration 98 RMS(Cart)= 0.00004666 RMS(Int)= 0.04496135 Iteration 99 RMS(Cart)= 0.00004626 RMS(Int)= 0.04490391 Iteration100 RMS(Cart)= 0.00004587 RMS(Int)= 0.04484696 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00451956 RMS(Int)= 0.05137749 Iteration 2 RMS(Cart)= 0.00009005 RMS(Int)= 0.05126686 Iteration 3 RMS(Cart)= 0.00008897 RMS(Int)= 0.05115756 Iteration 4 RMS(Cart)= 0.00008790 RMS(Int)= 0.05104957 Iteration 5 RMS(Cart)= 0.00008686 RMS(Int)= 0.05094287 Iteration 6 RMS(Cart)= 0.00008583 RMS(Int)= 0.05083743 Iteration 7 RMS(Cart)= 0.00008483 RMS(Int)= 0.05073322 Iteration 8 RMS(Cart)= 0.00008384 RMS(Int)= 0.05063024 Iteration 9 RMS(Cart)= 0.00008286 RMS(Int)= 0.05052845 Iteration 10 RMS(Cart)= 0.00008191 RMS(Int)= 0.05042784 Iteration 11 RMS(Cart)= 0.00008097 RMS(Int)= 0.05032838 Iteration 12 RMS(Cart)= 0.00008005 RMS(Int)= 0.05023006 Iteration 13 RMS(Cart)= 0.00007914 RMS(Int)= 0.05013285 Iteration 14 RMS(Cart)= 0.00007825 RMS(Int)= 0.05003674 Iteration 15 RMS(Cart)= 0.00007737 RMS(Int)= 0.04994171 Iteration 16 RMS(Cart)= 0.00007651 RMS(Int)= 0.04984774 Iteration 17 RMS(Cart)= 0.00007567 RMS(Int)= 0.04975481 Iteration 18 RMS(Cart)= 0.00007483 RMS(Int)= 0.04966290 Iteration 19 RMS(Cart)= 0.00007401 RMS(Int)= 0.04957200 Iteration 20 RMS(Cart)= 0.00007321 RMS(Int)= 0.04948210 Iteration 21 RMS(Cart)= 0.00007242 RMS(Int)= 0.04939317 Iteration 22 RMS(Cart)= 0.00007164 RMS(Int)= 0.04930520 Iteration 23 RMS(Cart)= 0.00007087 RMS(Int)= 0.04921817 Iteration 24 RMS(Cart)= 0.00007011 RMS(Int)= 0.04913207 Iteration 25 RMS(Cart)= 0.00006937 RMS(Int)= 0.04904688 Iteration 26 RMS(Cart)= 0.00006864 RMS(Int)= 0.04896260 Iteration 27 RMS(Cart)= 0.00006792 RMS(Int)= 0.04887920 Iteration 28 RMS(Cart)= 0.00006721 RMS(Int)= 0.04879667 Iteration 29 RMS(Cart)= 0.00006651 RMS(Int)= 0.04871500 Iteration 30 RMS(Cart)= 0.00006583 RMS(Int)= 0.04863418 Iteration 31 RMS(Cart)= 0.00006515 RMS(Int)= 0.04855419 Iteration 32 RMS(Cart)= 0.00006448 RMS(Int)= 0.04847501 Iteration 33 RMS(Cart)= 0.00006383 RMS(Int)= 0.04839665 Iteration 34 RMS(Cart)= 0.00006318 RMS(Int)= 0.04831908 Iteration 35 RMS(Cart)= 0.00006254 RMS(Int)= 0.04824229 Iteration 36 RMS(Cart)= 0.00006192 RMS(Int)= 0.04816627 Iteration 37 RMS(Cart)= 0.00006130 RMS(Int)= 0.04809101 Iteration 38 RMS(Cart)= 0.00006069 RMS(Int)= 0.04801650 Iteration 39 RMS(Cart)= 0.00006009 RMS(Int)= 0.04794273 Iteration 40 RMS(Cart)= 0.00005950 RMS(Int)= 0.04786969 Iteration 41 RMS(Cart)= 0.00005892 RMS(Int)= 0.04779736 Iteration 42 RMS(Cart)= 0.00005834 RMS(Int)= 0.04772574 Iteration 43 RMS(Cart)= 0.00005778 RMS(Int)= 0.04765481 Iteration 44 RMS(Cart)= 0.00005722 RMS(Int)= 0.04758457 Iteration 45 RMS(Cart)= 0.00005667 RMS(Int)= 0.04751501 Iteration 46 RMS(Cart)= 0.00005613 RMS(Int)= 0.04744611 Iteration 47 RMS(Cart)= 0.00005559 RMS(Int)= 0.04737787 Iteration 48 RMS(Cart)= 0.00005507 RMS(Int)= 0.04731028 Iteration 49 RMS(Cart)= 0.00005455 RMS(Int)= 0.04724332 Iteration 50 RMS(Cart)= 0.00005403 RMS(Int)= 0.04717700 Iteration 51 RMS(Cart)= 0.00005353 RMS(Int)= 0.04711130 Iteration 52 RMS(Cart)= 0.00005303 RMS(Int)= 0.04704621 Iteration 53 RMS(Cart)= 0.00005254 RMS(Int)= 0.04698173 Iteration 54 RMS(Cart)= 0.00005205 RMS(Int)= 0.04691784 Iteration 55 RMS(Cart)= 0.00005157 RMS(Int)= 0.04685454 Iteration 56 RMS(Cart)= 0.00005110 RMS(Int)= 0.04679182 Iteration 57 RMS(Cart)= 0.00005064 RMS(Int)= 0.04672968 Iteration 58 RMS(Cart)= 0.00005018 RMS(Int)= 0.04666810 Iteration 59 RMS(Cart)= 0.00004972 RMS(Int)= 0.04660708 Iteration 60 RMS(Cart)= 0.00004927 RMS(Int)= 0.04654661 Iteration 61 RMS(Cart)= 0.00004883 RMS(Int)= 0.04648668 Iteration 62 RMS(Cart)= 0.00004840 RMS(Int)= 0.04642729 Iteration 63 RMS(Cart)= 0.00004796 RMS(Int)= 0.04636843 Iteration 64 RMS(Cart)= 0.00004754 RMS(Int)= 0.04631009 Iteration 65 RMS(Cart)= 0.00004712 RMS(Int)= 0.04625227 Iteration 66 RMS(Cart)= 0.00004671 RMS(Int)= 0.04619496 Iteration 67 RMS(Cart)= 0.00004630 RMS(Int)= 0.04613815 Iteration 68 RMS(Cart)= 0.00004589 RMS(Int)= 0.04608183 Iteration 69 RMS(Cart)= 0.00004549 RMS(Int)= 0.04602601 Iteration 70 RMS(Cart)= 0.00004510 RMS(Int)= 0.04597067 Iteration 71 RMS(Cart)= 0.00004471 RMS(Int)= 0.04591581 Iteration 72 RMS(Cart)= 0.00004433 RMS(Int)= 0.04586142 Iteration 73 RMS(Cart)= 0.00004395 RMS(Int)= 0.04580750 Iteration 74 RMS(Cart)= 0.00004357 RMS(Int)= 0.04575403 Iteration 75 RMS(Cart)= 0.00004320 RMS(Int)= 0.04570103 Iteration 76 RMS(Cart)= 0.00004284 RMS(Int)= 0.04564847 Iteration 77 RMS(Cart)= 0.00004247 RMS(Int)= 0.04559636 Iteration 78 RMS(Cart)= 0.00004212 RMS(Int)= 0.04554468 Iteration 79 RMS(Cart)= 0.00004176 RMS(Int)= 0.04549344 Iteration 80 RMS(Cart)= 0.00004142 RMS(Int)= 0.04544263 Iteration 81 RMS(Cart)= 0.00004107 RMS(Int)= 0.04539223 Iteration 82 RMS(Cart)= 0.00004073 RMS(Int)= 0.04534226 Iteration 83 RMS(Cart)= 0.00004040 RMS(Int)= 0.04529270 Iteration 84 RMS(Cart)= 0.00004006 RMS(Int)= 0.04524355 Iteration 85 RMS(Cart)= 0.00003973 RMS(Int)= 0.04519481 Iteration 86 RMS(Cart)= 0.00003941 RMS(Int)= 0.04514646 Iteration 87 RMS(Cart)= 0.00003909 RMS(Int)= 0.04509850 Iteration 88 RMS(Cart)= 0.00003877 RMS(Int)= 0.04505094 Iteration 89 RMS(Cart)= 0.00003846 RMS(Int)= 0.04500376 Iteration 90 RMS(Cart)= 0.00003815 RMS(Int)= 0.04495696 Iteration 91 RMS(Cart)= 0.00003784 RMS(Int)= 0.04491054 Iteration 92 RMS(Cart)= 0.00003754 RMS(Int)= 0.04486449 Iteration 93 RMS(Cart)= 0.00003724 RMS(Int)= 0.04481880 Iteration 94 RMS(Cart)= 0.00003694 RMS(Int)= 0.04477349 Iteration 95 RMS(Cart)= 0.00003665 RMS(Int)= 0.04472853 Iteration 96 RMS(Cart)= 0.00003636 RMS(Int)= 0.04468392 Iteration 97 RMS(Cart)= 0.00003608 RMS(Int)= 0.04463967 Iteration 98 RMS(Cart)= 0.00003579 RMS(Int)= 0.04459577 Iteration 99 RMS(Cart)= 0.00003551 RMS(Int)= 0.04455221 Iteration100 RMS(Cart)= 0.00003523 RMS(Int)= 0.04450899 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00441502 RMS(Int)= 0.04837335 Iteration 2 RMS(Cart)= 0.00005217 RMS(Int)= 0.04831019 Iteration 3 RMS(Cart)= 0.00005167 RMS(Int)= 0.04824764 Iteration 4 RMS(Cart)= 0.00005119 RMS(Int)= 0.04818567 Iteration 5 RMS(Cart)= 0.00005070 RMS(Int)= 0.04812430 Iteration 6 RMS(Cart)= 0.00005023 RMS(Int)= 0.04806350 Iteration 7 RMS(Cart)= 0.00004976 RMS(Int)= 0.04800327 Iteration 8 RMS(Cart)= 0.00004929 RMS(Int)= 0.04794361 Iteration 9 RMS(Cart)= 0.00004883 RMS(Int)= 0.04788450 Iteration 10 RMS(Cart)= 0.00004838 RMS(Int)= 0.04782593 Iteration 11 RMS(Cart)= 0.00004794 RMS(Int)= 0.04776791 Iteration 12 RMS(Cart)= 0.00004750 RMS(Int)= 0.04771042 Iteration 13 RMS(Cart)= 0.00004706 RMS(Int)= 0.04765346 Iteration 14 RMS(Cart)= 0.00004663 RMS(Int)= 0.04759701 Iteration 15 RMS(Cart)= 0.00004621 RMS(Int)= 0.04754108 Iteration 16 RMS(Cart)= 0.00004579 RMS(Int)= 0.04748566 Iteration 17 RMS(Cart)= 0.00004538 RMS(Int)= 0.04743073 Iteration 18 RMS(Cart)= 0.00004497 RMS(Int)= 0.04737630 Iteration 19 RMS(Cart)= 0.00004457 RMS(Int)= 0.04732236 Iteration 20 RMS(Cart)= 0.00004418 RMS(Int)= 0.04726889 Iteration 21 RMS(Cart)= 0.00004378 RMS(Int)= 0.04721590 Iteration 22 RMS(Cart)= 0.00004340 RMS(Int)= 0.04716339 Iteration 23 RMS(Cart)= 0.00004301 RMS(Int)= 0.04711133 Iteration 24 RMS(Cart)= 0.00004264 RMS(Int)= 0.04705973 Iteration 25 RMS(Cart)= 0.00004226 RMS(Int)= 0.04700858 Iteration 26 RMS(Cart)= 0.00004190 RMS(Int)= 0.04695788 Iteration 27 RMS(Cart)= 0.00004153 RMS(Int)= 0.04690762 Iteration 28 RMS(Cart)= 0.00004117 RMS(Int)= 0.04685780 Iteration 29 RMS(Cart)= 0.00004082 RMS(Int)= 0.04680840 Iteration 30 RMS(Cart)= 0.00004047 RMS(Int)= 0.04675943 Iteration 31 RMS(Cart)= 0.00004012 RMS(Int)= 0.04671088 Iteration 32 RMS(Cart)= 0.00003978 RMS(Int)= 0.04666275 Iteration 33 RMS(Cart)= 0.00003944 RMS(Int)= 0.04661502 Iteration 34 RMS(Cart)= 0.00003911 RMS(Int)= 0.04656770 Iteration 35 RMS(Cart)= 0.00003878 RMS(Int)= 0.04652078 Iteration 36 RMS(Cart)= 0.00003845 RMS(Int)= 0.04647426 Iteration 37 RMS(Cart)= 0.00003813 RMS(Int)= 0.04642813 Iteration 38 RMS(Cart)= 0.00003781 RMS(Int)= 0.04638238 Iteration 39 RMS(Cart)= 0.00003749 RMS(Int)= 0.04633701 Iteration 40 RMS(Cart)= 0.00003718 RMS(Int)= 0.04629203 Iteration 41 RMS(Cart)= 0.00003687 RMS(Int)= 0.04624741 Iteration 42 RMS(Cart)= 0.00003657 RMS(Int)= 0.04620317 Iteration 43 RMS(Cart)= 0.00003627 RMS(Int)= 0.04615929 Iteration 44 RMS(Cart)= 0.00003597 RMS(Int)= 0.04611577 Iteration 45 RMS(Cart)= 0.00003568 RMS(Int)= 0.04607260 Iteration 46 RMS(Cart)= 0.00003539 RMS(Int)= 0.04602979 Iteration 47 RMS(Cart)= 0.00003510 RMS(Int)= 0.04598733 Iteration 48 RMS(Cart)= 0.00003481 RMS(Int)= 0.04594521 Iteration 49 RMS(Cart)= 0.00003453 RMS(Int)= 0.04590343 Iteration 50 RMS(Cart)= 0.00003425 RMS(Int)= 0.04586199 Iteration 51 RMS(Cart)= 0.00003398 RMS(Int)= 0.04582088 Iteration 52 RMS(Cart)= 0.00003371 RMS(Int)= 0.04578010 Iteration 53 RMS(Cart)= 0.00003344 RMS(Int)= 0.04573965 Iteration 54 RMS(Cart)= 0.00003317 RMS(Int)= 0.04569952 Iteration 55 RMS(Cart)= 0.00003291 RMS(Int)= 0.04565971 Iteration 56 RMS(Cart)= 0.00003265 RMS(Int)= 0.04562021 Iteration 57 RMS(Cart)= 0.00003239 RMS(Int)= 0.04558103 Iteration 58 RMS(Cart)= 0.00003214 RMS(Int)= 0.04554215 Iteration 59 RMS(Cart)= 0.00003188 RMS(Int)= 0.04550358 Iteration 60 RMS(Cart)= 0.00003163 RMS(Int)= 0.04546531 Iteration 61 RMS(Cart)= 0.00003139 RMS(Int)= 0.04542734 Iteration 62 RMS(Cart)= 0.00003114 RMS(Int)= 0.04538967 Iteration 63 RMS(Cart)= 0.00003090 RMS(Int)= 0.04535229 Iteration 64 RMS(Cart)= 0.00003066 RMS(Int)= 0.04531520 Iteration 65 RMS(Cart)= 0.00003043 RMS(Int)= 0.04527839 Iteration 66 RMS(Cart)= 0.00003019 RMS(Int)= 0.04524187 Iteration 67 RMS(Cart)= 0.00002996 RMS(Int)= 0.04520563 Iteration 68 RMS(Cart)= 0.00002973 RMS(Int)= 0.04516966 Iteration 69 RMS(Cart)= 0.00002951 RMS(Int)= 0.04513398 Iteration 70 RMS(Cart)= 0.00002928 RMS(Int)= 0.04509856 Iteration 71 RMS(Cart)= 0.00002906 RMS(Int)= 0.04506341 Iteration 72 RMS(Cart)= 0.00002884 RMS(Int)= 0.04502853 Iteration 73 RMS(Cart)= 0.00002862 RMS(Int)= 0.04499391 Iteration 74 RMS(Cart)= 0.00002841 RMS(Int)= 0.04495955 Iteration 75 RMS(Cart)= 0.00002819 RMS(Int)= 0.04492545 Iteration 76 RMS(Cart)= 0.00002798 RMS(Int)= 0.04489161 Iteration 77 RMS(Cart)= 0.00002777 RMS(Int)= 0.04485802 Iteration 78 RMS(Cart)= 0.00002757 RMS(Int)= 0.04482468 Iteration 79 RMS(Cart)= 0.00002736 RMS(Int)= 0.04479159 Iteration 80 RMS(Cart)= 0.00002716 RMS(Int)= 0.04475874 Iteration 81 RMS(Cart)= 0.00002696 RMS(Int)= 0.04472614 Iteration 82 RMS(Cart)= 0.00002676 RMS(Int)= 0.04469377 Iteration 83 RMS(Cart)= 0.00002656 RMS(Int)= 0.04466165 Iteration 84 RMS(Cart)= 0.00002637 RMS(Int)= 0.04462976 Iteration 85 RMS(Cart)= 0.00002617 RMS(Int)= 0.04459811 Iteration 86 RMS(Cart)= 0.00002598 RMS(Int)= 0.04456669 Iteration 87 RMS(Cart)= 0.00002579 RMS(Int)= 0.04453549 Iteration 88 RMS(Cart)= 0.00002561 RMS(Int)= 0.04450453 Iteration 89 RMS(Cart)= 0.00002542 RMS(Int)= 0.04447378 Iteration 90 RMS(Cart)= 0.00002524 RMS(Int)= 0.04444326 Iteration 91 RMS(Cart)= 0.00002505 RMS(Int)= 0.04441297 Iteration 92 RMS(Cart)= 0.00002487 RMS(Int)= 0.04438289 Iteration 93 RMS(Cart)= 0.00002469 RMS(Int)= 0.04435302 Iteration 94 RMS(Cart)= 0.00002452 RMS(Int)= 0.04432337 Iteration 95 RMS(Cart)= 0.00002434 RMS(Int)= 0.04429393 Iteration 96 RMS(Cart)= 0.00002417 RMS(Int)= 0.04426471 Iteration 97 RMS(Cart)= 0.00002400 RMS(Int)= 0.04423569 Iteration 98 RMS(Cart)= 0.00002383 RMS(Int)= 0.04420688 Iteration 99 RMS(Cart)= 0.00002366 RMS(Int)= 0.04417827 Iteration100 RMS(Cart)= 0.00002349 RMS(Int)= 0.04414986 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00424168 RMS(Int)= 0.04549955 Iteration 2 RMS(Cart)= 0.00002043 RMS(Int)= 0.04547525 Iteration 3 RMS(Cart)= 0.00002028 RMS(Int)= 0.04545113 Iteration 4 RMS(Cart)= 0.00002014 RMS(Int)= 0.04542719 Iteration 5 RMS(Cart)= 0.00001999 RMS(Int)= 0.04540341 Iteration 6 RMS(Cart)= 0.00001985 RMS(Int)= 0.04537981 Iteration 7 RMS(Cart)= 0.00001970 RMS(Int)= 0.04535638 Iteration 8 RMS(Cart)= 0.00001956 RMS(Int)= 0.04533312 Iteration 9 RMS(Cart)= 0.00001942 RMS(Int)= 0.04531002 Iteration 10 RMS(Cart)= 0.00001928 RMS(Int)= 0.04528709 Iteration 11 RMS(Cart)= 0.00001915 RMS(Int)= 0.04526432 Iteration 12 RMS(Cart)= 0.00001901 RMS(Int)= 0.04524171 Iteration 13 RMS(Cart)= 0.00001887 RMS(Int)= 0.04521927 Iteration 14 RMS(Cart)= 0.00001874 RMS(Int)= 0.04519698 Iteration 15 RMS(Cart)= 0.00001861 RMS(Int)= 0.04517485 Iteration 16 RMS(Cart)= 0.00001848 RMS(Int)= 0.04515288 Iteration 17 RMS(Cart)= 0.00001835 RMS(Int)= 0.04513107 Iteration 18 RMS(Cart)= 0.00001822 RMS(Int)= 0.04510940 Iteration 19 RMS(Cart)= 0.00001809 RMS(Int)= 0.04508790 Iteration 20 RMS(Cart)= 0.00001796 RMS(Int)= 0.04506654 Iteration 21 RMS(Cart)= 0.00001784 RMS(Int)= 0.04504533 Iteration 22 RMS(Cart)= 0.00001771 RMS(Int)= 0.04502427 Iteration 23 RMS(Cart)= 0.00001759 RMS(Int)= 0.04500336 Iteration 24 RMS(Cart)= 0.00001746 RMS(Int)= 0.04498259 Iteration 25 RMS(Cart)= 0.00001734 RMS(Int)= 0.04496197 Iteration 26 RMS(Cart)= 0.00001722 RMS(Int)= 0.04494149 Iteration 27 RMS(Cart)= 0.00001710 RMS(Int)= 0.04492115 Iteration 28 RMS(Cart)= 0.00001698 RMS(Int)= 0.04490096 Iteration 29 RMS(Cart)= 0.00001687 RMS(Int)= 0.04488090 Iteration 30 RMS(Cart)= 0.00001675 RMS(Int)= 0.04486099 Iteration 31 RMS(Cart)= 0.00001663 RMS(Int)= 0.04484121 Iteration 32 RMS(Cart)= 0.00001652 RMS(Int)= 0.04482156 Iteration 33 RMS(Cart)= 0.00001641 RMS(Int)= 0.04480206 Iteration 34 RMS(Cart)= 0.00001629 RMS(Int)= 0.04478268 Iteration 35 RMS(Cart)= 0.00001618 RMS(Int)= 0.04476344 Iteration 36 RMS(Cart)= 0.00001607 RMS(Int)= 0.04474433 Iteration 37 RMS(Cart)= 0.00001596 RMS(Int)= 0.04472535 Iteration 38 RMS(Cart)= 0.00001585 RMS(Int)= 0.04470650 Iteration 39 RMS(Cart)= 0.00001574 RMS(Int)= 0.04468778 Iteration 40 RMS(Cart)= 0.00001564 RMS(Int)= 0.04466919 Iteration 41 RMS(Cart)= 0.00001553 RMS(Int)= 0.04465072 Iteration 42 RMS(Cart)= 0.00001543 RMS(Int)= 0.04463238 Iteration 43 RMS(Cart)= 0.00001532 RMS(Int)= 0.04461416 Iteration 44 RMS(Cart)= 0.00001522 RMS(Int)= 0.04459607 Iteration 45 RMS(Cart)= 0.00001512 RMS(Int)= 0.04457809 Iteration 46 RMS(Cart)= 0.00001501 RMS(Int)= 0.04456024 Iteration 47 RMS(Cart)= 0.00001491 RMS(Int)= 0.04454251 Iteration 48 RMS(Cart)= 0.00001481 RMS(Int)= 0.04452490 Iteration 49 RMS(Cart)= 0.00001471 RMS(Int)= 0.04450741 Iteration 50 RMS(Cart)= 0.00001461 RMS(Int)= 0.04449003 Iteration 51 RMS(Cart)= 0.00001452 RMS(Int)= 0.04447277 Iteration 52 RMS(Cart)= 0.00001442 RMS(Int)= 0.04445563 Iteration 53 RMS(Cart)= 0.00001432 RMS(Int)= 0.04443860 Iteration 54 RMS(Cart)= 0.00001423 RMS(Int)= 0.04442168 Iteration 55 RMS(Cart)= 0.00001413 RMS(Int)= 0.04440487 Iteration 56 RMS(Cart)= 0.00001404 RMS(Int)= 0.04438818 Iteration 57 RMS(Cart)= 0.00001395 RMS(Int)= 0.04437160 Iteration 58 RMS(Cart)= 0.00001385 RMS(Int)= 0.04435513 Iteration 59 RMS(Cart)= 0.00001376 RMS(Int)= 0.04433877 Iteration 60 RMS(Cart)= 0.00001367 RMS(Int)= 0.04432251 Iteration 61 RMS(Cart)= 0.00001358 RMS(Int)= 0.04430636 Iteration 62 RMS(Cart)= 0.00001349 RMS(Int)= 0.04429032 Iteration 63 RMS(Cart)= 0.00001340 RMS(Int)= 0.04427439 Iteration 64 RMS(Cart)= 0.00001332 RMS(Int)= 0.04425856 Iteration 65 RMS(Cart)= 0.00001323 RMS(Int)= 0.04424283 Iteration 66 RMS(Cart)= 0.00001314 RMS(Int)= 0.04422721 Iteration 67 RMS(Cart)= 0.00001306 RMS(Int)= 0.04421169 Iteration 68 RMS(Cart)= 0.00001297 RMS(Int)= 0.04419627 Iteration 69 RMS(Cart)= 0.00001289 RMS(Int)= 0.04418095 Iteration 70 RMS(Cart)= 0.00001280 RMS(Int)= 0.04416573 Iteration 71 RMS(Cart)= 0.00001272 RMS(Int)= 0.04415061 Iteration 72 RMS(Cart)= 0.00001264 RMS(Int)= 0.04413559 Iteration 73 RMS(Cart)= 0.00001255 RMS(Int)= 0.04412066 Iteration 74 RMS(Cart)= 0.00001247 RMS(Int)= 0.04410584 Iteration 75 RMS(Cart)= 0.00001239 RMS(Int)= 0.04409111 Iteration 76 RMS(Cart)= 0.00001231 RMS(Int)= 0.04407647 Iteration 77 RMS(Cart)= 0.00001223 RMS(Int)= 0.04406193 Iteration 78 RMS(Cart)= 0.00001215 RMS(Int)= 0.04404748 Iteration 79 RMS(Cart)= 0.00001207 RMS(Int)= 0.04403313 Iteration 80 RMS(Cart)= 0.00001200 RMS(Int)= 0.04401887 Iteration 81 RMS(Cart)= 0.00001192 RMS(Int)= 0.04400470 Iteration 82 RMS(Cart)= 0.00001184 RMS(Int)= 0.04399062 Iteration 83 RMS(Cart)= 0.00001177 RMS(Int)= 0.04397663 Iteration 84 RMS(Cart)= 0.00001169 RMS(Int)= 0.04396273 Iteration 85 RMS(Cart)= 0.00001162 RMS(Int)= 0.04394892 Iteration 86 RMS(Cart)= 0.00001154 RMS(Int)= 0.04393520 Iteration 87 RMS(Cart)= 0.00001147 RMS(Int)= 0.04392157 Iteration 88 RMS(Cart)= 0.00001140 RMS(Int)= 0.04390802 Iteration 89 RMS(Cart)= 0.00001132 RMS(Int)= 0.04389456 Iteration 90 RMS(Cart)= 0.00001125 RMS(Int)= 0.04388119 Iteration 91 RMS(Cart)= 0.00001118 RMS(Int)= 0.04386790 Iteration 92 RMS(Cart)= 0.00001111 RMS(Int)= 0.04385469 Iteration 93 RMS(Cart)= 0.00001104 RMS(Int)= 0.04384157 Iteration 94 RMS(Cart)= 0.00001097 RMS(Int)= 0.04382853 Iteration 95 RMS(Cart)= 0.00001090 RMS(Int)= 0.04381558 Iteration 96 RMS(Cart)= 0.00001083 RMS(Int)= 0.04380270 Iteration 97 RMS(Cart)= 0.00001076 RMS(Int)= 0.04378991 Iteration 98 RMS(Cart)= 0.00001069 RMS(Int)= 0.04377720 Iteration 99 RMS(Cart)= 0.00001063 RMS(Int)= 0.04376457 Iteration100 RMS(Cart)= 0.00001056 RMS(Int)= 0.04375202 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00406403 RMS(Int)= 0.04271881 New curvilinear step failed, DQL= 6.90D+00 SP=-1.90D-03. Iteration 1 RMS(Cart)= 0.03897894 RMS(Int)= 0.00442579 Iteration 2 RMS(Cart)= 0.00164628 RMS(Int)= 0.00236236 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00226918 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00226918 Iteration 1 RMS(Cart)= 0.00037865 RMS(Int)= 0.00010688 Iteration 2 RMS(Cart)= 0.00006794 RMS(Int)= 0.00011500 Iteration 3 RMS(Cart)= 0.00001780 RMS(Int)= 0.00011935 Iteration 4 RMS(Cart)= 0.00000558 RMS(Int)= 0.00012080 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00012127 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00012143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83709 -0.00053 0.01467 0.01935 0.01910 2.85619 R2 2.84676 0.00583 0.00552 0.00019 0.00544 2.85220 R3 2.09076 0.00345 -0.01603 0.01455 -0.01312 2.07763 R4 2.17596 0.00103 -0.03090 -0.00469 -0.03255 2.14341 R5 2.55794 0.00588 -0.00500 0.01474 -0.00153 2.55641 R6 2.09065 0.00002 -0.00017 0.00214 0.00026 2.09091 R7 4.15740 0.06073 0.00000 0.00000 0.00000 4.15740 R8 2.69872 0.00210 -0.00781 0.00197 -0.00716 2.69156 R9 2.07621 0.00039 0.00007 0.00045 0.00016 2.07637 R10 2.56439 0.00271 -0.00343 0.00971 -0.00175 2.56264 R11 2.07416 0.00098 -0.00112 0.00245 -0.00062 2.07353 R12 2.80471 0.00450 0.03080 0.02524 0.03557 2.84028 R13 2.09238 -0.00003 -0.00439 0.00239 -0.00391 2.08847 R14 4.15740 0.06605 0.00000 0.00000 0.00000 4.15740 R15 2.40115 -0.02261 -0.05012 -0.06691 -0.05804 2.34311 R16 2.07438 0.00301 -0.03290 0.01293 -0.03031 2.04407 R17 3.31509 0.02765 0.13428 0.13902 0.16052 3.47561 R18 2.95536 0.04388 0.13309 0.13395 0.16597 3.12133 R19 2.57077 0.05308 0.11002 0.13437 0.14436 2.71513 R20 2.57355 0.01737 -0.01874 0.03053 -0.01308 2.56048 R21 2.05609 0.00303 -0.00402 0.00685 -0.00265 2.05345 R22 2.97061 -0.00875 -0.07824 -0.00188 -0.08621 2.88440 R23 2.05167 0.00385 0.00057 0.00769 0.00211 2.05378 R24 2.89997 -0.00062 -0.07900 0.01901 -0.07730 2.82267 R25 2.25814 0.06457 -0.06525 0.08035 -0.04917 2.20896 R26 2.62259 0.02532 -0.02633 0.05403 -0.01467 2.60792 R27 2.30553 0.00362 -0.00036 -0.00761 -0.00188 2.30366 R28 2.63909 0.00909 -0.00998 0.00617 -0.00923 2.62986 A1 1.97466 0.00020 -0.00369 -0.00664 -0.00658 1.96808 A2 2.00076 -0.00430 -0.00835 -0.00585 -0.00987 1.99088 A3 1.57036 0.00577 -0.00686 0.03660 0.00387 1.57424 A4 1.92942 0.00210 0.01039 0.00243 0.01238 1.94180 A5 1.95065 0.00226 0.02557 0.00835 0.02508 1.97572 A6 2.01522 -0.00574 -0.01957 -0.03084 -0.02723 1.98798 A7 2.19304 -0.00245 0.00529 -0.00671 0.00201 2.19504 A8 1.99176 0.00063 -0.00764 0.00209 -0.00851 1.98325 A9 2.08652 0.00118 -0.00359 -0.00115 -0.00488 2.08164 A10 2.06115 0.00170 -0.00562 0.00349 -0.00605 2.05511 A11 2.13476 -0.00117 -0.00366 -0.00299 -0.00399 2.13077 A12 2.07828 -0.00047 0.00657 -0.00128 0.00637 2.08465 A13 2.06464 0.00127 0.00053 0.00237 -0.00107 2.06357 A14 2.08219 -0.00023 0.00348 -0.00077 0.00378 2.08597 A15 2.13160 -0.00118 -0.00613 -0.00335 -0.00641 2.12519 A16 2.21390 -0.00370 0.00178 -0.01477 -0.00481 2.20909 A17 2.06552 0.00261 0.00078 0.00800 0.00233 2.06785 A18 1.99184 0.00079 -0.00824 0.00428 -0.00724 1.98460 A19 1.98548 0.00190 -0.00978 0.01116 -0.00937 1.97611 A20 1.88144 -0.00260 -0.03566 -0.02491 -0.04175 1.83969 A21 1.96193 0.00384 0.05032 0.01816 0.05423 2.01616 A22 1.45174 0.01010 -0.01627 0.02462 -0.01079 1.44095 A23 2.13756 -0.00777 -0.01116 -0.03224 -0.01934 2.11822 A24 1.96989 -0.00469 -0.00243 0.00114 -0.00094 1.96894 A25 2.41029 0.00049 -0.03268 -0.04278 -0.04153 2.36876 A26 2.09315 0.01811 0.03736 -0.01156 0.02861 2.12176 A27 3.03399 0.01056 0.08847 0.10497 0.10034 3.13433 A28 1.75158 -0.00692 -0.03989 -0.02849 -0.04068 1.71090 A29 2.08569 0.00415 0.03614 0.03733 0.04423 2.12992 A30 2.32362 -0.00101 0.01264 -0.00994 0.00742 2.33104 A31 1.87198 0.00181 0.00749 -0.00039 0.01046 1.88244 A32 2.03199 -0.00261 -0.03352 0.00043 -0.03498 1.99701 A33 2.32431 -0.00071 0.00613 -0.00878 0.00022 2.32452 A34 1.86710 0.00025 0.01084 -0.01204 0.00646 1.87356 A35 2.06766 -0.00036 -0.02895 0.01303 -0.02830 2.03936 A36 2.07168 -0.00282 -0.00065 -0.02379 -0.00439 2.06729 A37 1.68820 -0.00758 -0.02692 -0.03541 -0.02686 1.66134 A38 2.34694 -0.00429 -0.02112 -0.01256 -0.02263 2.32431 A39 1.86710 0.00062 -0.00886 0.01699 -0.00762 1.85947 A40 2.04315 0.00320 0.02036 0.00339 0.01887 2.06202 A41 1.36134 0.00793 0.01859 0.01405 0.02270 1.38404 A42 1.66597 -0.00154 -0.01692 -0.01344 -0.01893 1.64705 A43 1.92184 -0.00413 -0.01443 -0.01437 -0.02117 1.90066 A44 2.34445 -0.00060 -0.01498 0.00492 -0.01382 2.33063 A45 1.89503 0.00199 -0.01454 0.02737 -0.00970 1.88533 A46 2.02337 -0.00198 0.03040 -0.02803 0.02564 2.04901 A47 1.91708 -0.00509 0.00764 -0.03164 0.00077 1.91785 D1 -0.41172 -0.00198 -0.03103 -0.02159 -0.03532 -0.44703 D2 2.89668 0.00230 0.02780 0.01856 0.03125 2.92793 D3 1.82259 -0.00268 -0.02717 -0.02948 -0.03258 1.79001 D4 -1.15219 0.00160 0.03166 0.01067 0.03399 -1.11821 D5 -2.39735 -0.00720 -0.05537 -0.04665 -0.06350 -2.46085 D6 0.91105 -0.00292 0.00346 -0.00649 0.00306 0.91412 D7 0.21016 0.00045 -0.04576 -0.01180 -0.04680 0.16336 D8 -1.36566 -0.01052 -0.00677 -0.03245 -0.01385 -1.37952 D9 2.73554 -0.00525 -0.01351 -0.02812 -0.01793 2.71761 D10 -2.06073 0.00437 -0.04023 -0.00021 -0.03835 -2.09909 D11 2.64663 -0.00660 -0.00124 -0.02086 -0.00541 2.64122 D12 0.46465 -0.00133 -0.00798 -0.01653 -0.00949 0.45516 D13 1.95190 0.00854 -0.04272 0.03271 -0.03278 1.91911 D14 0.37608 -0.00243 -0.00372 0.01206 0.00016 0.37624 D15 -1.80591 0.00284 -0.01047 0.01639 -0.00392 -1.80982 D16 1.43819 -0.00123 -0.07291 -0.09925 -0.09115 1.34704 D17 -0.56932 -0.00441 -0.07070 -0.10967 -0.09057 -0.65989 D18 -2.79454 -0.00443 -0.09176 -0.09388 -0.10670 -2.90124 D19 0.27762 0.00220 0.06145 0.03355 0.06865 0.34627 D20 -3.00906 0.00265 0.03645 0.02724 0.04240 -2.96666 D21 -3.03906 -0.00237 -0.00042 -0.00836 -0.00159 -3.04065 D22 -0.04256 -0.00192 -0.02543 -0.01467 -0.02784 -0.07040 D23 0.05999 0.00053 -0.01097 -0.00551 -0.01173 0.04826 D24 3.09922 -0.00101 -0.04131 -0.02458 -0.04623 3.05299 D25 -2.94133 0.00017 0.01379 0.00075 0.01465 -2.92668 D26 0.09790 -0.00137 -0.01655 -0.01833 -0.01984 0.07805 D27 -0.24469 -0.00242 -0.07162 -0.03097 -0.07759 -0.32228 D28 3.07267 -0.00036 -0.01423 -0.01338 -0.01641 3.05627 D29 3.00233 -0.00090 -0.04069 -0.01150 -0.04291 2.95941 D30 0.03651 0.00116 0.01671 0.00609 0.01826 0.05477 D31 0.08994 0.00218 0.09738 0.03844 0.10392 0.19385 D32 1.94838 0.00363 0.05070 0.02171 0.05401 2.00240 D33 -2.36582 0.00343 0.03514 0.03438 0.04380 -2.32201 D34 3.06209 0.00037 0.04240 0.02192 0.04605 3.10814 D35 -1.36265 0.00182 -0.00428 0.00518 -0.00385 -1.36650 D36 0.60634 0.00162 -0.01984 0.01785 -0.01406 0.59227 D37 1.13459 0.00520 0.03586 0.06708 0.05164 1.18623 D38 -1.24058 0.00209 0.01358 0.00600 0.01489 -1.22569 D39 -0.83441 0.00021 0.05315 0.04816 0.06384 -0.77057 D40 3.07361 -0.00290 0.03088 -0.01292 0.02708 3.10069 D41 -2.97138 0.00501 0.07289 0.07282 0.08955 -2.88182 D42 0.93664 0.00190 0.05062 0.01173 0.05280 0.98944 D43 -0.80715 0.00294 0.05934 0.07931 0.07471 -0.73244 D44 3.13359 0.00382 0.07249 0.07257 0.08681 -3.06279 D45 1.03601 0.00810 0.05166 0.11485 0.07376 1.10977 D46 -1.24592 0.00022 -0.02007 -0.06183 -0.03462 -1.28054 D47 1.44923 -0.00684 -0.00447 -0.06975 -0.01767 1.43156 D48 -1.62820 0.00043 -0.00457 0.02456 -0.00214 -1.63034 D49 0.56978 -0.00283 0.00010 -0.01104 -0.00090 0.56889 D50 2.53498 -0.00739 0.02109 0.02015 0.03102 2.56600 D51 -0.85302 -0.01153 -0.06582 -0.01719 -0.06466 -0.91768 D52 -0.06568 -0.00051 -0.00342 0.01180 -0.00113 -0.06681 D53 2.82951 -0.00465 -0.09033 -0.02553 -0.09681 2.73270 D54 -2.82976 0.00580 0.05235 0.04348 0.05911 -2.77065 D55 0.06543 0.00166 -0.03455 0.00615 -0.03657 0.02886 D56 2.87551 -0.00102 -0.01417 0.02946 -0.00520 2.87031 D57 -0.00576 0.00056 0.04217 -0.01085 0.04117 0.03542 D58 0.03901 0.00389 0.02326 0.05762 0.03383 0.07285 D59 -2.84226 0.00547 0.07960 0.01731 0.08021 -2.76205 D60 1.76775 -0.00569 0.01390 -0.01651 0.00809 1.77584 D61 -3.01652 0.00017 0.01288 -0.02310 0.00731 -3.00921 D62 -0.10715 -0.00334 0.02198 -0.00207 0.02299 -0.08415 D63 -1.57760 -0.00919 -0.05587 -0.05035 -0.06584 -1.64345 D64 -0.07869 -0.00333 -0.05689 -0.05693 -0.06662 -0.14531 D65 2.83068 -0.00684 -0.04779 -0.03590 -0.05094 2.77975 D66 1.06737 0.00744 0.03025 0.03587 0.03375 1.10113 D67 -0.06361 -0.00238 -0.02773 0.01120 -0.02611 -0.08972 D68 -2.99745 0.00011 0.02117 -0.01775 0.01850 -2.97894 D69 -1.35554 -0.00471 -0.00483 -0.02694 -0.01135 -1.36689 D70 0.10451 0.00348 0.00649 -0.00661 0.00426 0.10877 D71 3.06200 0.00080 0.00806 0.01338 0.01201 3.07401 Item Value Threshold Converged? Maximum Force 0.064568 0.000450 NO RMS Force 0.009328 0.000300 NO Maximum Displacement 0.150993 0.001800 NO RMS Displacement 0.039138 0.001200 NO Predicted change in Energy=-2.103162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547184 -1.347143 -1.194518 2 6 0 -0.829016 -0.812612 -1.518212 3 6 0 -1.944195 -0.998068 -0.775221 4 6 0 -1.777479 -1.366120 0.590579 5 6 0 -0.516635 -1.453607 1.082107 6 6 0 0.749285 -1.583712 0.282380 7 1 0 -0.925402 -0.433380 -2.553175 8 1 0 0.834960 -2.230301 -1.782715 9 1 0 1.013165 -0.379772 -1.559974 10 1 0 -2.657698 -1.442242 1.241280 11 1 0 -0.384272 -1.658171 2.160084 12 1 0 0.979467 -0.465701 0.766602 13 1 0 1.504147 -2.315009 0.538141 14 1 0 -2.942592 -0.723084 -1.142476 15 6 0 -0.183056 0.706056 0.827981 16 6 0 -0.198495 1.026422 -0.488455 17 1 0 -0.932631 0.733712 1.614207 18 1 0 -0.982475 1.358296 -1.164025 19 6 0 1.255492 0.829918 1.322960 20 6 0 1.209065 1.322357 -0.891332 21 8 0 1.716274 1.763763 -1.908172 22 8 0 1.732426 0.888203 2.388577 23 8 0 2.003690 1.269667 0.249946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511431 0.000000 3 C 2.550418 1.352795 0.000000 4 C 2.931039 2.377594 1.424312 0.000000 5 C 2.515168 2.696315 2.386443 1.356091 0.000000 6 C 1.509318 2.515504 2.952344 2.554774 1.503011 7 H 2.202139 1.106461 2.125543 3.388101 3.797792 8 H 1.099436 2.201959 3.202679 3.633755 3.261483 9 H 1.134241 1.892808 3.121555 3.658614 3.236356 10 H 4.026590 3.369764 2.184640 1.097266 2.147002 11 H 3.495383 3.800345 3.388969 2.118883 1.105170 12 H 2.193126 2.934507 3.347900 2.905597 1.820391 13 H 2.203328 3.453901 3.917948 3.416462 2.263067 14 H 3.545517 2.148580 1.098767 2.185054 3.371602 15 C 2.973109 2.868490 2.928464 2.625349 2.200000 16 C 2.586189 2.200000 2.688542 3.062966 2.952698 17 H 3.795885 3.494839 3.119565 2.484125 2.289224 18 H 3.108084 2.204958 2.574592 3.336632 3.628900 19 C 3.402791 3.887844 4.240506 3.815479 2.900505 20 C 2.766991 3.017423 3.916746 4.282921 3.818177 21 O 3.399090 3.642565 4.723380 5.314719 4.927385 22 O 4.386358 4.971594 5.204342 4.542488 3.499887 23 O 3.324994 3.935288 4.666839 4.621758 3.802730 6 7 8 9 10 6 C 0.000000 7 H 3.488296 0.000000 8 H 2.165649 2.630857 0.000000 9 H 2.216613 2.178844 1.872386 0.000000 10 H 3.542180 4.291450 4.686603 4.738259 0.000000 11 H 2.194600 4.899769 4.166476 4.174442 2.461563 12 H 1.239921 3.827596 3.103823 2.328407 3.795777 13 H 1.081677 4.358838 2.416890 2.896255 4.310114 14 H 4.049797 2.478519 4.117221 3.992515 2.506122 15 C 2.531793 3.644394 4.058853 2.883105 3.303007 16 C 2.881888 2.631061 3.653681 2.143281 3.890240 17 H 3.158015 4.327727 4.842399 3.886051 2.801733 18 H 3.707627 2.267840 4.069875 2.675861 4.053996 19 C 2.676688 4.623487 4.380297 3.135822 4.525752 20 C 3.167686 3.224947 3.681833 1.839212 5.209884 21 O 4.115723 3.495986 4.092066 2.282618 6.271296 22 O 3.393080 5.764680 5.284902 4.209056 5.101024 23 O 3.117107 4.397435 4.212768 2.641515 5.483223 11 12 13 14 15 11 H 0.000000 12 H 2.285511 0.000000 13 H 2.574541 1.935826 0.000000 14 H 4.280921 4.369596 5.013201 0.000000 15 C 2.721131 1.651739 3.472390 3.679698 0.000000 16 C 3.775753 2.277981 3.888194 3.319425 1.354945 17 H 2.513918 2.411046 4.048519 3.709649 1.086636 18 H 4.528424 3.302046 4.751192 2.859137 2.243341 19 C 3.095188 1.436785 3.250897 5.110195 1.526357 20 C 4.553395 2.449206 3.919297 4.634992 2.296489 21 O 5.715998 3.559187 4.760864 5.336265 3.494672 22 O 3.319132 2.242945 3.706317 6.076213 2.477440 23 O 4.233583 2.080257 3.630771 5.511407 2.331017 16 17 18 19 20 16 C 0.000000 17 H 2.246290 0.000000 18 H 1.086812 2.848010 0.000000 19 C 2.331076 2.209516 3.387148 0.000000 20 C 1.493691 3.348296 2.208733 2.268863 0.000000 21 O 2.495117 4.526019 2.828675 3.394790 1.219042 22 O 3.467690 2.779577 4.495849 1.168932 3.349656 23 O 2.335386 3.281835 3.305201 1.380050 1.391661 21 22 23 21 O 0.000000 22 O 4.385079 0.000000 23 O 2.232535 2.189256 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 -0.863777 -0.894002 1.337381 2 6 0 -1.574456 -1.336117 0.078852 3 6 0 -2.436300 -0.587535 -0.647029 4 6 0 -2.390132 0.826175 -0.479821 5 6 0 -1.451006 1.343648 0.350389 6 6 0 -0.691452 0.603416 1.415367 7 1 0 -1.521182 -2.426593 -0.100812 8 1 0 -1.301421 -1.293636 2.263404 9 1 0 0.075034 -1.434959 1.001965 10 1 0 -3.016451 1.466283 -1.113838 11 1 0 -1.357470 2.442626 0.420382 12 1 0 0.273303 0.862668 0.680901 13 1 0 -0.580381 1.008389 2.412205 14 1 0 -3.042003 -1.016038 -1.457459 15 6 0 0.186951 0.676478 -0.958037 16 6 0 0.227843 -0.677287 -0.997095 17 1 0 -0.257664 1.431058 -1.601236 18 1 0 -0.218088 -1.416117 -1.657727 19 6 0 1.397641 1.158543 -0.163298 20 6 0 1.420672 -1.109744 -0.208900 21 8 0 1.965846 -2.185824 -0.033109 22 8 0 1.918793 2.198961 -0.052234 23 8 0 2.114164 0.031221 0.183513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944054 0.8784477 0.6610515 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7129834770 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.809628705993E-01 A.U. after 15 cycles Convg = 0.5067D-08 -V/T = 1.0017 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 -0.027740263 0.015535983 0.005070948 2 6 -0.004098925 -0.042420935 -0.029769224 3 6 -0.006034585 -0.003299472 0.003553326 4 6 -0.004096157 -0.004937388 -0.003837517 5 6 -0.001655853 -0.066775426 0.011537143 6 6 -0.027690203 0.055399909 0.005385443 7 1 0.000436906 -0.000961304 -0.000348077 8 1 0.000663259 -0.005420421 -0.007621855 9 1 0.035308609 -0.028884761 -0.005906335 10 1 -0.001245047 0.000983050 0.001188333 11 1 0.001595925 0.001920034 0.001088952 12 1 0.043730881 -0.097291488 -0.028567520 13 1 0.003133504 -0.013807647 0.005941903 14 1 -0.000702567 -0.001102593 -0.000411059 15 6 -0.022672356 0.057796202 0.033689810 16 6 -0.008633890 0.040517553 -0.006844623 17 1 -0.009451859 0.003515777 -0.000979090 18 1 -0.007021040 0.005866017 0.002248084 19 6 -0.067461376 0.041340420 -0.073434613 20 6 -0.006694042 0.029156953 -0.004695249 21 8 0.005889701 -0.000036211 -0.004934882 22 8 0.055995539 0.000354712 0.121537132 23 8 0.048443838 0.012551036 -0.023891028 ------------------------------------------------------------------- Cartesian Forces: Max 0.121537132 RMS 0.031281223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.133659479 RMS 0.015365333 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.98D-02 DEPred=-2.10D-02 R= 9.43D-01 SS= 1.41D+00 RLast= 5.36D-01 DXNew= 2.4000D+00 1.6084D+00 Trust test= 9.43D-01 RLast= 5.36D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00998 0.01546 0.01642 0.01797 0.01917 Eigenvalues --- 0.02121 0.02336 0.02446 0.02461 0.02531 Eigenvalues --- 0.02550 0.02793 0.02862 0.03416 0.03917 Eigenvalues --- 0.04293 0.04675 0.05454 0.06838 0.07823 Eigenvalues --- 0.08451 0.10645 0.11977 0.13406 0.13630 Eigenvalues --- 0.14669 0.15591 0.15659 0.15785 0.15893 Eigenvalues --- 0.16510 0.17387 0.17711 0.18469 0.20597 Eigenvalues --- 0.21150 0.21449 0.24146 0.27169 0.28568 Eigenvalues --- 0.30538 0.30943 0.31188 0.32775 0.33629 Eigenvalues --- 0.33652 0.33679 0.33710 0.34051 0.34745 Eigenvalues --- 0.34978 0.37720 0.39761 0.41829 0.42317 Eigenvalues --- 0.46104 0.52772 0.57129 0.58330 0.99536 Eigenvalues --- 1.425341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.47063150D-02 EMin= 9.97742603D-03 Quartic linear search produced a step of 0.47952. Iteration 1 RMS(Cart)= 0.00386940 RMS(Int)= 0.58003450 Iteration 2 RMS(Cart)= 0.03674448 RMS(Int)= 0.57449036 Iteration 3 RMS(Cart)= 0.00889594 RMS(Int)= 0.55970715 Iteration 4 RMS(Cart)= 0.00245111 RMS(Int)= 0.54281283 Iteration 5 RMS(Cart)= 0.02490551 RMS(Int)= 0.50522393 Iteration 6 RMS(Cart)= 0.01123334 RMS(Int)= 0.46983308 Iteration 7 RMS(Cart)= 0.00575901 RMS(Int)= 0.43752993 Iteration 8 RMS(Cart)= 0.00292400 RMS(Int)= 0.41256369 Iteration 9 RMS(Cart)= 0.00120699 RMS(Int)= 0.40026514 Iteration 10 RMS(Cart)= 0.00049444 RMS(Int)= 0.39509215 Iteration 11 RMS(Cart)= 0.00034260 RMS(Int)= 0.39137548 Iteration 12 RMS(Cart)= 0.00028850 RMS(Int)= 0.38811840 Iteration 13 RMS(Cart)= 0.00025988 RMS(Int)= 0.38506460 Iteration 14 RMS(Cart)= 0.00024133 RMS(Int)= 0.38211268 Iteration 15 RMS(Cart)= 0.00022788 RMS(Int)= 0.37920919 Iteration 16 RMS(Cart)= 0.00021751 RMS(Int)= 0.37631772 Iteration 17 RMS(Cart)= 0.00020924 RMS(Int)= 0.37340580 Iteration 18 RMS(Cart)= 0.00020258 RMS(Int)= 0.37043495 Iteration 19 RMS(Cart)= 0.00019732 RMS(Int)= 0.36734538 Iteration 20 RMS(Cart)= 0.00019342 RMS(Int)= 0.36401529 Iteration 21 RMS(Cart)= 0.00019117 RMS(Int)= 0.36008680 Iteration 22 RMS(Cart)= 0.00019180 RMS(Int)= 0.35297058 Iteration 23 RMS(Cart)= 0.00020524 RMS(Int)= 0.22753781 New curvilinear step failed, DQL= 7.02D+00 SP=-2.11D-01. Iteration 1 RMS(Cart)= 0.00363749 RMS(Int)= 0.57997301 Iteration 2 RMS(Cart)= 0.03475372 RMS(Int)= 0.57462385 Iteration 3 RMS(Cart)= 0.00920325 RMS(Int)= 0.55993665 Iteration 4 RMS(Cart)= 0.00259072 RMS(Int)= 0.54318208 Iteration 5 RMS(Cart)= 0.02463044 RMS(Int)= 0.50557504 Iteration 6 RMS(Cart)= 0.01107108 RMS(Int)= 0.47018410 Iteration 7 RMS(Cart)= 0.00564864 RMS(Int)= 0.43786901 Iteration 8 RMS(Cart)= 0.00285077 RMS(Int)= 0.41285420 Iteration 9 RMS(Cart)= 0.00117256 RMS(Int)= 0.40047388 Iteration 10 RMS(Cart)= 0.00047784 RMS(Int)= 0.39527215 Iteration 11 RMS(Cart)= 0.00032957 RMS(Int)= 0.39154566 Iteration 12 RMS(Cart)= 0.00027689 RMS(Int)= 0.38828314 Iteration 13 RMS(Cart)= 0.00024897 RMS(Int)= 0.38522563 Iteration 14 RMS(Cart)= 0.00023082 RMS(Int)= 0.38227096 Iteration 15 RMS(Cart)= 0.00021761 RMS(Int)= 0.37936533 Iteration 16 RMS(Cart)= 0.00020737 RMS(Int)= 0.37647224 Iteration 17 RMS(Cart)= 0.00019915 RMS(Int)= 0.37355920 Iteration 18 RMS(Cart)= 0.00019247 RMS(Int)= 0.37058783 Iteration 19 RMS(Cart)= 0.00018711 RMS(Int)= 0.36749866 Iteration 20 RMS(Cart)= 0.00018304 RMS(Int)= 0.36417088 Iteration 21 RMS(Cart)= 0.00018052 RMS(Int)= 0.36025131 Iteration 22 RMS(Cart)= 0.00018061 RMS(Int)= 0.35323047 Iteration 23 RMS(Cart)= 0.00019214 RMS(Int)= 0.22705867 New curvilinear step failed, DQL= 7.02D+00 SP=-2.11D-01. Iteration 1 RMS(Cart)= 0.00340007 RMS(Int)= 0.57993387 Iteration 2 RMS(Cart)= 0.03280949 RMS(Int)= 0.57482235 Iteration 3 RMS(Cart)= 0.00956995 RMS(Int)= 0.56026248 Iteration 4 RMS(Cart)= 0.00275702 RMS(Int)= 0.54369708 Iteration 5 RMS(Cart)= 0.02434478 RMS(Int)= 0.50607531 Iteration 6 RMS(Cart)= 0.01090780 RMS(Int)= 0.47068924 Iteration 7 RMS(Cart)= 0.00554121 RMS(Int)= 0.43835747 Iteration 8 RMS(Cart)= 0.00278236 RMS(Int)= 0.41326020 Iteration 9 RMS(Cart)= 0.00114093 RMS(Int)= 0.40075987 Iteration 10 RMS(Cart)= 0.00046166 RMS(Int)= 0.39552278 Iteration 11 RMS(Cart)= 0.00031675 RMS(Int)= 0.39178344 Iteration 12 RMS(Cart)= 0.00026536 RMS(Int)= 0.38851434 Iteration 13 RMS(Cart)= 0.00023814 RMS(Int)= 0.38545263 Iteration 14 RMS(Cart)= 0.00022039 RMS(Int)= 0.38249499 Iteration 15 RMS(Cart)= 0.00020742 RMS(Int)= 0.37958721 Iteration 16 RMS(Cart)= 0.00019732 RMS(Int)= 0.37669261 Iteration 17 RMS(Cart)= 0.00018916 RMS(Int)= 0.37377870 Iteration 18 RMS(Cart)= 0.00018247 RMS(Int)= 0.37080726 Iteration 19 RMS(Cart)= 0.00017703 RMS(Int)= 0.36771929 Iteration 20 RMS(Cart)= 0.00017280 RMS(Int)= 0.36439545 Iteration 21 RMS(Cart)= 0.00017000 RMS(Int)= 0.36048937 Iteration 22 RMS(Cart)= 0.00016957 RMS(Int)= 0.35360229 Iteration 23 RMS(Cart)= 0.00017905 RMS(Int)= 0.22643023 New curvilinear step failed, DQL= 7.02D+00 SP=-2.11D-01. New curvilinear step failed, DQL= 7.00D+00 SP=-4.25D-03. New curvilinear step failed, DQL= 7.00D+00 SP=-1.03D-02. New curvilinear step failed, DQL= 7.00D+00 SP=-1.62D-02. New curvilinear step failed, DQL= 7.00D+00 SP=-2.22D-02. New curvilinear step failed, DQL= 7.01D+00 SP=-2.79D-02. New curvilinear step failed, DQL= 7.01D+00 SP=-3.33D-02. New curvilinear step failed, DQL= 7.01D+00 SP=-3.43D-02. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.03879637 RMS(Int)= 0.58163722 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.40494309 RMS(Int)= 0.67644685 Old curvilinear step not converged, using linear step OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.00007497 RMS(Int)= 0.00002020 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00002023 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85619 -0.00569 0.00916 0.01316 0.02308 2.87927 R2 2.85220 0.00657 0.00261 0.00006 0.00284 2.85504 R3 2.07763 0.00861 -0.00629 0.01458 0.00954 2.08718 R4 2.14341 0.00932 -0.01561 0.00428 -0.00663 2.13677 R5 2.55641 0.01041 -0.00073 0.01353 0.01419 2.57060 R6 2.09091 -0.00004 0.00013 0.00148 0.00190 2.09281 R7 4.15740 0.04877 0.00000 0.00000 0.00001 4.15741 R8 2.69156 0.00365 -0.00344 0.00077 -0.00255 2.68901 R9 2.07637 0.00050 0.00008 0.00022 0.00079 2.07716 R10 2.56264 0.00655 -0.00084 0.01120 0.01148 2.57412 R11 2.07353 0.00164 -0.00030 0.00207 0.00185 2.07538 R12 2.84028 -0.00347 0.01706 0.01971 0.03863 2.87891 R13 2.08847 0.00090 -0.00187 0.00208 0.00077 2.08924 R14 4.15740 0.05043 0.00000 0.00000 -0.00011 4.15729 R15 2.34311 -0.01782 -0.02783 -0.04218 -0.06412 2.27899 R16 2.04407 0.01293 -0.01454 0.01808 0.00778 2.05185 R17 3.47561 0.02300 0.07697 0.12456 0.20482 3.68043 R18 3.12133 0.04046 0.07959 0.12336 0.20742 3.32876 R19 2.71513 0.04624 0.06922 0.12240 0.19815 2.91328 R20 2.56048 0.03234 -0.00627 0.03121 0.02491 2.58539 R21 2.05345 0.00590 -0.00127 0.00755 0.00816 2.06161 R22 2.88440 0.01574 -0.04134 0.03981 -0.00293 2.88147 R23 2.05378 0.00546 0.00101 0.00641 0.00982 2.06360 R24 2.82267 0.02826 -0.03707 0.05393 0.01707 2.83973 R25 2.20896 0.13366 -0.02358 0.08594 0.06292 2.27188 R26 2.60792 0.04353 -0.00703 0.04748 0.04085 2.64876 R27 2.30366 0.00655 -0.00090 -0.00338 -0.00425 2.29941 R28 2.62986 0.01843 -0.00443 0.01154 0.00732 2.63718 A1 1.96808 0.00101 -0.00316 -0.00482 -0.00809 1.95999 A2 1.99088 -0.00488 -0.00473 -0.00918 -0.01403 1.97686 A3 1.57424 0.00768 0.00186 0.04448 0.04792 1.62216 A4 1.94180 0.00129 0.00594 0.00290 0.00873 1.95053 A5 1.97572 0.00100 0.01202 0.00095 0.01117 1.98689 A6 1.98798 -0.00539 -0.01306 -0.02917 -0.04180 1.94618 A7 2.19504 -0.00466 0.00096 -0.00945 -0.01011 2.18493 A8 1.98325 0.00176 -0.00408 0.00152 -0.00333 1.97992 A9 2.08164 0.00236 -0.00234 -0.00181 -0.00528 2.07635 A10 2.05511 0.00249 -0.00290 0.00216 -0.00148 2.05363 A11 2.13077 -0.00099 -0.00191 -0.00218 -0.00366 2.12711 A12 2.08465 -0.00121 0.00305 -0.00083 0.00226 2.08691 A13 2.06357 0.00109 -0.00051 0.00040 -0.00057 2.06300 A14 2.08597 -0.00042 0.00181 -0.00053 0.00141 2.08738 A15 2.12519 -0.00062 -0.00307 -0.00232 -0.00589 2.11930 A16 2.20909 -0.00544 -0.00231 -0.01521 -0.02010 2.18899 A17 2.06785 0.00347 0.00112 0.00598 0.00747 2.07532 A18 1.98460 0.00185 -0.00347 0.00406 0.00114 1.98574 A19 1.97611 0.00522 -0.00449 0.00741 0.00176 1.97787 A20 1.83969 0.00212 -0.02002 -0.01928 -0.04085 1.79885 A21 2.01616 -0.00118 0.02600 0.01545 0.04133 2.05749 A22 1.44095 0.01094 -0.00518 0.03165 0.02892 1.46987 A23 2.11822 -0.00811 -0.00927 -0.03061 -0.03991 2.07831 A24 1.96894 -0.00496 -0.00045 -0.00154 -0.00042 1.96852 A25 2.36876 0.00103 -0.01992 -0.03884 -0.06310 2.30566 A26 2.12176 0.00712 0.01372 -0.02709 -0.02076 2.10100 A27 3.13433 0.00427 0.04811 0.07916 -0.10852 3.02580 A28 1.71090 -0.00444 -0.01951 -0.02468 -0.04058 1.67032 A29 2.12992 0.00508 0.02121 0.03915 0.05876 2.18868 A30 2.33104 -0.00355 0.00356 -0.00917 -0.00684 2.32420 A31 1.88244 0.00065 0.00501 -0.00682 -0.00133 1.88111 A32 1.99701 0.00202 -0.01677 0.00424 -0.01335 1.98366 A33 2.32452 -0.00227 0.00010 -0.01651 -0.01826 2.30627 A34 1.87356 -0.00262 0.00310 -0.01107 -0.00834 1.86522 A35 2.03936 0.00476 -0.01357 0.01542 -0.00050 2.03886 A36 2.06729 -0.00110 -0.00211 -0.02281 -0.02451 2.04278 A37 1.66134 -0.00466 -0.01288 -0.02496 -0.03355 1.62779 A38 2.32431 -0.00141 -0.01085 -0.00150 -0.01235 2.31196 A39 1.85947 0.00301 -0.00366 0.01931 0.01521 1.87468 A40 2.06202 -0.00056 0.00905 -0.00549 0.00301 2.06503 A41 1.38404 0.00337 0.01088 0.00903 0.01805 1.40209 A42 1.64705 0.00148 -0.00908 -0.01075 -0.01897 1.62808 A43 1.90066 -0.00482 -0.01015 -0.02076 -0.03079 1.86987 A44 2.33063 0.00170 -0.00663 0.00580 -0.00116 2.32947 A45 1.88533 0.00581 -0.00465 0.02526 0.02025 1.90558 A46 2.04901 -0.00741 0.01230 -0.02555 -0.01310 2.03591 A47 1.91785 -0.00693 0.00037 -0.02489 -0.02444 1.89341 D1 -0.44703 -0.00063 -0.01693 -0.03068 -0.04665 -0.49369 D2 2.92793 0.00158 0.01499 0.01749 0.03236 2.96029 D3 1.79001 -0.00223 -0.01562 -0.03905 -0.05377 1.73624 D4 -1.11821 -0.00002 0.01630 0.00912 0.02524 -1.09297 D5 -2.46085 -0.00552 -0.03045 -0.05149 -0.07996 -2.54081 D6 0.91412 -0.00331 0.00147 -0.00331 -0.00095 0.91317 D7 0.16336 0.00275 -0.02244 -0.00783 -0.02967 0.13369 D8 -1.37952 -0.01178 -0.00664 -0.03710 -0.04502 -1.42453 D9 2.71761 -0.00620 -0.00860 -0.03050 -0.03949 2.67811 D10 -2.09909 0.00750 -0.01839 0.00643 -0.01103 -2.11012 D11 2.64122 -0.00702 -0.00259 -0.02283 -0.02638 2.61484 D12 0.45516 -0.00145 -0.00455 -0.01623 -0.02086 0.43430 D13 1.91911 0.01300 -0.01572 0.04356 0.02969 1.94880 D14 0.37624 -0.00153 0.00008 0.01429 0.01434 0.39058 D15 -1.80982 0.00404 -0.00188 0.02089 0.01986 -1.78996 D16 1.34704 0.00080 -0.04371 -0.08841 -0.11936 1.22768 D17 -0.65989 -0.00416 -0.04343 -0.10437 -0.13672 -0.79661 D18 -2.90124 -0.00204 -0.05116 -0.08313 -0.12188 -3.02312 D19 0.34627 -0.00033 0.03292 0.03933 0.07148 0.41775 D20 -2.96666 0.00151 0.02033 0.03360 0.05340 -2.91327 D21 -3.04065 -0.00280 -0.00076 -0.01099 -0.01133 -3.05198 D22 -0.07040 -0.00096 -0.01335 -0.01672 -0.02941 -0.09981 D23 0.04826 0.00069 -0.00563 -0.00323 -0.00870 0.03956 D24 3.05299 0.00099 -0.02217 -0.02317 -0.04508 3.00791 D25 -2.92668 -0.00110 0.00703 0.00250 0.00954 -2.91714 D26 0.07805 -0.00080 -0.00952 -0.01744 -0.02684 0.05121 D27 -0.32228 0.00122 -0.03720 -0.03759 -0.07263 -0.39491 D28 3.05627 0.00153 -0.00787 -0.01047 -0.01804 3.03822 D29 2.95941 0.00089 -0.02058 -0.01734 -0.03617 2.92325 D30 0.05477 0.00121 0.00876 0.00979 0.01843 0.07320 D31 0.19385 -0.00213 0.04983 0.04196 0.08956 0.28341 D32 2.00240 0.00450 0.02590 0.03372 0.05704 2.05944 D33 -2.32201 0.00442 0.02100 0.04775 0.06875 -2.25326 D34 3.10814 -0.00219 0.02208 0.01631 0.03833 -3.13672 D35 -1.36650 0.00445 -0.00185 0.00807 0.00581 -1.36069 D36 0.59227 0.00437 -0.00674 0.02210 0.01752 0.60980 D37 1.18623 0.00779 0.02476 0.06527 0.08656 1.27280 D38 -1.22569 0.00364 0.00714 0.01155 -3.12062 1.93687 D39 -0.77057 -0.00024 0.03061 0.04929 0.07734 -0.69323 D40 3.10069 -0.00439 0.01299 -0.00443 -3.12985 -0.02916 D41 -2.88182 0.00458 0.04294 0.06975 0.10879 -2.77303 D42 0.98944 0.00042 0.02532 0.01603 -3.09840 -2.10896 D43 -0.73244 0.00330 0.03583 0.08077 0.10575 -0.62669 D44 -3.06279 0.00208 0.04163 0.07349 0.10486 -2.95793 D45 1.10977 0.01097 0.03537 0.11241 0.13511 1.24488 D46 -1.28054 0.00022 -0.01660 -0.05361 -0.06900 -1.34954 D47 1.43156 -0.00651 -0.00847 -0.05057 -0.05615 1.37541 D48 -1.63034 0.00209 -0.00103 0.02762 -3.12321 1.52964 D49 0.56889 -0.00259 -0.00043 -0.00912 3.12905 -2.58525 D50 2.56600 -0.00454 0.01487 0.03110 0.04688 2.61288 D51 -0.91768 -0.00409 -0.03101 -0.00956 -0.03817 -0.95584 D52 -0.06681 0.00000 -0.00054 0.00887 0.00740 -0.05941 D53 2.73270 0.00045 -0.04642 -0.03180 -0.07765 2.65505 D54 -2.77065 0.00171 0.02835 0.04127 0.06774 -2.70290 D55 0.02886 0.00216 -0.01753 0.00061 -0.01730 0.01156 D56 2.87031 0.00235 -0.00249 0.03883 0.03554 2.90586 D57 0.03542 -0.00195 0.01974 -0.01042 0.00931 0.04473 D58 0.07285 0.00520 0.01622 0.06746 0.08168 0.15452 D59 -2.76205 0.00090 0.03846 0.01821 0.05544 -2.70661 D60 1.77584 -0.00709 0.00388 -0.01439 -0.01015 1.76569 D61 -3.00921 -0.00221 0.00350 -0.02226 -0.01901 -3.02822 D62 -0.08415 -0.00237 0.01103 0.00751 0.01893 -0.06523 D63 -1.64345 -0.00803 -0.03157 -0.05359 -0.08384 -1.72729 D64 -0.14531 -0.00314 -0.03195 -0.06145 -0.09271 -0.23802 D65 2.77975 -0.00331 -0.02443 -0.03168 -0.05477 2.72498 D66 1.10113 0.00258 0.01619 0.02544 0.03820 1.13933 D67 -0.08972 0.00076 -0.01252 0.01665 0.00420 -0.08552 D68 -2.97894 -0.00248 0.00887 -0.02386 -0.01409 -2.99304 D69 -1.36689 -0.00351 -0.00544 -0.02785 -0.03080 -1.39770 D70 0.10877 0.00058 0.00204 -0.01615 -0.01453 0.09424 D71 3.07401 0.00142 0.00576 0.01131 0.01706 3.09108 Item Value Threshold Converged? Maximum Force 0.133659 0.000450 NO RMS Force 0.014148 0.000300 NO Maximum Displacement 0.142043 0.001800 NO RMS Displacement 0.038814 0.001200 NO Predicted change in Energy=-6.337730D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553049 -1.366872 -1.205194 2 6 0 -0.827547 -0.801568 -1.514847 3 6 0 -1.950310 -1.029035 -0.781306 4 6 0 -1.784942 -1.387633 0.585767 5 6 0 -0.520530 -1.435985 1.090172 6 6 0 0.750406 -1.621452 0.270887 7 1 0 -0.931461 -0.438123 -2.555803 8 1 0 0.806968 -2.254600 -1.811292 9 1 0 1.080988 -0.441470 -1.583963 10 1 0 -2.665089 -1.455026 1.239170 11 1 0 -0.383385 -1.615731 2.172386 12 1 0 1.039845 -0.531861 0.699174 13 1 0 1.459279 -2.390175 0.563305 14 1 0 -2.951240 -0.775817 -1.158435 15 6 0 -0.186952 0.724211 0.841106 16 6 0 -0.208920 1.043696 -0.489014 17 1 0 -0.928073 0.796591 1.638407 18 1 0 -1.001222 1.421055 -1.138893 19 6 0 1.251444 0.859376 1.328738 20 6 0 1.203996 1.371149 -0.882230 21 8 0 1.710446 1.805558 -1.899770 22 8 0 1.735813 0.893718 2.428535 23 8 0 2.018646 1.319464 0.249670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523646 0.000000 3 C 2.561371 1.360302 0.000000 4 C 2.945195 2.381734 1.422964 0.000000 5 C 2.534967 2.698679 2.390044 1.362168 0.000000 6 C 1.510820 2.520118 2.958368 2.565504 1.523452 7 H 2.211445 1.107466 2.129806 3.391086 3.802333 8 H 1.104486 2.206993 3.188333 3.635316 3.294067 9 H 1.130732 1.943438 3.190338 3.717056 3.271837 10 H 4.042165 3.374637 2.185108 1.098242 2.149813 11 H 3.513814 3.802082 3.394667 2.129261 1.105579 12 H 2.135611 2.908914 3.373430 2.953748 1.845289 13 H 2.235171 3.474472 3.909729 3.395668 2.260024 14 H 3.554092 2.153547 1.099184 2.185592 3.376449 15 C 3.017876 2.879041 2.969095 2.660574 2.199944 16 C 2.627613 2.200007 2.722882 3.090366 2.956307 17 H 3.867863 3.536556 3.198888 2.571596 2.334748 18 H 3.192600 2.260875 2.651713 3.387831 3.655473 19 C 3.444525 3.894472 4.274296 3.849765 2.909551 20 C 2.832808 3.041064 3.964936 4.324308 3.839839 21 O 3.447654 3.658780 4.763089 5.347158 4.942126 22 O 4.439954 4.999507 5.252387 4.582148 3.508535 23 O 3.388364 3.963977 4.725566 4.680664 3.840099 6 7 8 9 10 6 C 0.000000 7 H 3.495586 0.000000 8 H 2.177050 2.622217 0.000000 9 H 2.223086 2.234823 1.847757 0.000000 10 H 3.553995 4.294343 4.690396 4.799007 0.000000 11 H 2.213869 4.903359 4.206518 4.199218 2.470403 12 H 1.205991 3.806535 3.053605 2.285296 3.856211 13 H 1.085791 4.388049 2.466293 2.924263 4.282722 14 H 4.057123 2.479150 4.091106 4.068381 2.508329 15 C 2.589580 3.666648 4.110524 2.974465 3.323957 16 C 2.932707 2.643761 3.695836 2.251331 3.906789 17 H 3.245664 4.372177 4.921438 3.994094 2.871654 18 H 3.783191 2.338599 4.151158 2.828902 4.086011 19 C 2.743099 4.640931 4.444569 3.194539 4.550133 20 C 3.238994 3.261056 3.763887 1.947601 5.239983 21 O 4.168672 3.527627 4.160407 2.354801 6.295209 22 O 3.457247 5.807907 5.361977 4.279213 5.128268 23 O 3.202791 4.434290 4.299961 2.709668 5.533017 11 12 13 14 15 11 H 0.000000 12 H 2.317480 0.000000 13 H 2.565993 1.909899 0.000000 14 H 4.288788 4.408966 5.002321 0.000000 15 C 2.699300 1.761502 3.533645 3.726867 0.000000 16 C 3.766436 2.335291 3.960016 3.358433 1.368128 17 H 2.530043 2.553359 4.124411 3.793151 1.090957 18 H 4.535236 3.370212 4.845309 2.937550 2.251450 19 C 3.083920 1.541643 3.344946 5.149994 1.524807 20 C 4.557621 2.479764 4.037610 4.685268 2.307196 21 O 5.715926 3.559177 4.871755 5.379999 3.504545 22 O 3.294534 2.346772 3.786754 6.133692 2.499138 23 O 4.252289 2.141847 3.764662 5.574292 2.359827 16 17 18 19 20 16 C 0.000000 17 H 2.259239 0.000000 18 H 1.092010 2.847578 0.000000 19 C 2.338987 2.202302 3.388096 0.000000 20 C 1.502722 3.351036 2.220665 2.269921 0.000000 21 O 2.500926 4.527526 2.842520 3.395469 1.216796 22 O 3.509498 2.780293 4.527250 1.202226 3.387024 23 O 2.362996 3.299263 3.325362 1.401666 1.395537 21 22 23 21 O 0.000000 22 O 4.423384 0.000000 23 O 2.225167 2.238014 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 -0.900972 -0.897740 1.354058 2 6 0 -1.575369 -1.333428 0.059121 3 6 0 -2.459829 -0.585553 -0.654206 4 6 0 -2.407482 0.827757 -0.497228 5 6 0 -1.448909 1.349860 0.317664 6 6 0 -0.742105 0.602176 1.441186 7 1 0 -1.538725 -2.427242 -0.110313 8 1 0 -1.382902 -1.311564 2.257597 9 1 0 0.057167 -1.445257 1.107582 10 1 0 -3.016989 1.468776 -1.148175 11 1 0 -1.333366 2.448068 0.371462 12 1 0 0.251225 0.809452 0.789462 13 1 0 -0.698670 1.051737 2.428581 14 1 0 -3.072372 -1.019862 -1.456934 15 6 0 0.207219 0.681197 -0.966814 16 6 0 0.238608 -0.686063 -1.004098 17 1 0 -0.188989 1.437444 -1.646001 18 1 0 -0.171930 -1.409323 -1.711799 19 6 0 1.413926 1.152888 -0.162821 20 6 0 1.445201 -1.116137 -0.218386 21 8 0 1.980106 -2.192324 -0.027884 22 8 0 1.929442 2.230770 -0.029551 23 8 0 2.149679 0.015059 0.195897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2749656 0.8594592 0.6498110 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6523229834 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.436602138391E-01 A.U. after 14 cycles Convg = 0.6660D-08 -V/T = 1.0009 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 -0.032300169 0.013565449 0.001268843 2 6 0.004191246 -0.039722091 -0.024668772 3 6 -0.000315871 -0.001276224 0.006347168 4 6 -0.001188394 0.000489224 -0.004898560 5 6 0.005444554 -0.059318723 0.001781118 6 6 -0.032700247 0.061572975 0.011140217 7 1 0.001336125 0.000570301 0.001661987 8 1 -0.001349622 -0.004502545 -0.004860619 9 1 0.028580158 -0.023261707 -0.001891055 10 1 -0.001005122 0.000207216 0.000443666 11 1 0.001774425 0.002551726 -0.000586370 12 1 0.042762108 -0.073507725 -0.020133606 13 1 0.000842966 -0.012196758 0.001749865 14 1 -0.000297395 -0.001424616 -0.000318287 15 6 -0.010064203 0.046261846 0.026053790 16 6 -0.001140361 0.032624792 0.000245617 17 1 -0.007713102 0.000632966 -0.004091108 18 1 -0.003629122 0.001570446 0.003542164 19 6 -0.030174093 0.038732554 -0.020392482 20 6 -0.011268179 0.018362469 0.000817750 21 8 0.005556392 0.001249960 -0.008890614 22 8 0.021339690 -0.003805019 0.036373023 23 8 0.021318216 0.000623482 -0.000693737 ------------------------------------------------------------------- Cartesian Forces: Max 0.073507725 RMS 0.021194068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041763008 RMS 0.008215667 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.73D-02 DEPred=-6.34D-01 R= 5.89D-02 Trust test= 5.89D-02 RLast= 7.01D+00 DXMaxT set to 8.04D-01 ITU= -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01129 0.01577 0.01656 0.01858 0.02013 Eigenvalues --- 0.02165 0.02266 0.02402 0.02499 0.02559 Eigenvalues --- 0.02583 0.02795 0.02931 0.03418 0.04137 Eigenvalues --- 0.04462 0.04696 0.05984 0.07498 0.07997 Eigenvalues --- 0.09743 0.10544 0.12123 0.13051 0.13713 Eigenvalues --- 0.14491 0.15332 0.15475 0.15708 0.15840 Eigenvalues --- 0.16139 0.17323 0.17599 0.19173 0.20606 Eigenvalues --- 0.20932 0.21448 0.24065 0.27226 0.28447 Eigenvalues --- 0.30730 0.30949 0.31211 0.33153 0.33634 Eigenvalues --- 0.33679 0.33706 0.33713 0.34163 0.34748 Eigenvalues --- 0.35013 0.37568 0.39755 0.40486 0.43209 Eigenvalues --- 0.46970 0.52549 0.57174 0.57989 1.00369 Eigenvalues --- 1.891061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.18082587D-02 EMin= 1.12901134D-02 Quartic linear search produced a step of 0.09893. Iteration 1 RMS(Cart)= 0.03645045 RMS(Int)= 0.04487766 Iteration 2 RMS(Cart)= 0.00664640 RMS(Int)= 0.03807514 Iteration 3 RMS(Cart)= 0.00873296 RMS(Int)= 0.03856816 Iteration 4 RMS(Cart)= 0.00474230 RMS(Int)= 0.03931889 Iteration 5 RMS(Cart)= 0.00217696 RMS(Int)= 0.03978311 Iteration 6 RMS(Cart)= 0.00104872 RMS(Int)= 0.04003104 Iteration 7 RMS(Cart)= 0.00050854 RMS(Int)= 0.04015664 Iteration 8 RMS(Cart)= 0.00024688 RMS(Int)= 0.04021886 Iteration 9 RMS(Cart)= 0.00011989 RMS(Int)= 0.04024937 Iteration 10 RMS(Cart)= 0.00005823 RMS(Int)= 0.04026426 Iteration 11 RMS(Cart)= 0.00002828 RMS(Int)= 0.04027150 Iteration 12 RMS(Cart)= 0.00001374 RMS(Int)= 0.04027503 Iteration 13 RMS(Cart)= 0.00000667 RMS(Int)= 0.04027674 Iteration 14 RMS(Cart)= 0.00000324 RMS(Int)= 0.04027757 Iteration 15 RMS(Cart)= 0.00000157 RMS(Int)= 0.04027798 Iteration 16 RMS(Cart)= 0.00000076 RMS(Int)= 0.04027817 Iteration 1 RMS(Cart)= 0.00173202 RMS(Int)= 0.00066194 Iteration 2 RMS(Cart)= 0.00046657 RMS(Int)= 0.00072665 Iteration 3 RMS(Cart)= 0.00014675 RMS(Int)= 0.00076986 Iteration 4 RMS(Cart)= 0.00004700 RMS(Int)= 0.00078546 Iteration 5 RMS(Cart)= 0.00001507 RMS(Int)= 0.00079063 Iteration 6 RMS(Cart)= 0.00000483 RMS(Int)= 0.00079230 Iteration 7 RMS(Cart)= 0.00000155 RMS(Int)= 0.00079284 Iteration 8 RMS(Cart)= 0.00000050 RMS(Int)= 0.00079301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87927 -0.01671 0.00228 -0.03439 -0.03282 2.84645 R2 2.85504 0.00175 0.00028 -0.00790 -0.00566 2.84938 R3 2.08718 0.00598 0.00094 0.00892 0.00987 2.09704 R4 2.13677 0.00497 -0.00066 -0.01160 -0.00651 2.13026 R5 2.57060 0.00500 0.00140 0.00476 0.00562 2.57622 R6 2.09281 -0.00150 0.00019 -0.00404 -0.00385 2.08896 R7 4.15741 0.03696 0.00000 0.00000 -0.00002 4.15740 R8 2.68901 -0.00059 -0.00025 -0.00838 -0.00571 2.68331 R9 2.07716 0.00005 0.00008 -0.00058 -0.00050 2.07665 R10 2.57412 0.00237 0.00114 0.00281 0.00750 2.58162 R11 2.07538 0.00106 0.00018 0.00146 0.00164 2.07702 R12 2.87891 -0.01597 0.00382 -0.01435 -0.01200 2.86691 R13 2.08924 -0.00077 0.00008 -0.00399 -0.00391 2.08533 R14 4.15729 0.03539 -0.00001 0.00000 0.00011 4.15740 R15 2.27899 -0.01516 -0.00634 -0.05820 -0.05564 2.22335 R16 2.05185 0.00966 0.00077 0.01093 0.01170 2.06355 R17 3.68043 0.01686 0.02026 0.12260 0.14324 3.82368 R18 3.32876 0.02930 0.02052 0.10985 0.13168 3.46044 R19 2.91328 0.03072 0.01960 0.09491 0.13228 3.04556 R20 2.58539 0.01690 0.00246 0.01228 0.01239 2.59778 R21 2.06161 0.00229 0.00081 0.00011 0.00092 2.06253 R22 2.88147 0.00571 -0.00029 -0.00512 -0.01140 2.87007 R23 2.06360 0.00107 0.00097 -0.00241 -0.00144 2.06216 R24 2.83973 0.01395 0.00169 0.00904 0.00253 2.84226 R25 2.27188 0.04176 0.00622 -0.01035 -0.00413 2.26775 R26 2.64876 0.01209 0.00404 -0.01221 -0.01078 2.63798 R27 2.29941 0.01019 -0.00042 0.00504 0.00462 2.30403 R28 2.63718 0.01315 0.00072 0.00960 0.00869 2.64587 A1 1.95999 0.00267 -0.00080 0.00782 0.00887 1.96886 A2 1.97686 -0.00430 -0.00139 -0.01450 -0.01995 1.95691 A3 1.62216 0.00559 0.00474 0.03792 0.05167 1.67382 A4 1.95053 0.00067 0.00086 0.00936 0.01049 1.96102 A5 1.98689 -0.00192 0.00110 -0.02908 -0.03414 1.95275 A6 1.94618 -0.00228 -0.00414 -0.00956 -0.01390 1.93228 A7 2.18493 -0.00584 -0.00100 -0.01972 -0.02239 2.16255 A8 1.97992 0.00218 -0.00033 0.00317 0.00328 1.98320 A9 2.07635 0.00336 -0.00052 0.01028 0.01106 2.08741 A10 2.05363 0.00262 -0.00015 0.00699 0.00624 2.05987 A11 2.12711 -0.00094 -0.00036 -0.00273 -0.00290 2.12421 A12 2.08691 -0.00126 0.00022 -0.00167 -0.00112 2.08579 A13 2.06300 0.00059 -0.00006 0.00073 0.00474 2.06774 A14 2.08738 -0.00031 0.00014 -0.00090 -0.00214 2.08524 A15 2.11930 -0.00010 -0.00058 -0.00111 -0.00381 2.11550 A16 2.18899 -0.00484 -0.00199 -0.01434 -0.02160 2.16739 A17 2.07532 0.00363 0.00074 0.01562 0.01713 2.09244 A18 1.98574 0.00141 0.00011 0.00106 0.00484 1.99057 A19 1.97787 0.00503 0.00017 0.00452 0.00707 1.98494 A20 1.79885 0.00238 -0.00404 0.00048 0.01423 1.81308 A21 2.05749 -0.00351 0.00409 -0.00950 -0.01625 2.04124 A22 1.46987 0.01042 0.00286 0.05230 0.04961 1.51948 A23 2.07831 -0.00628 -0.00395 -0.03600 -0.03570 2.04261 A24 1.96852 -0.00294 -0.00004 0.01754 0.01065 1.97917 A25 2.30566 -0.00174 -0.00624 -0.05962 -0.06743 2.23823 A26 2.10100 0.00284 -0.00205 -0.02205 -0.03963 2.06137 A27 3.02580 -0.00613 -0.01074 -0.07044 -0.07347 2.95234 A28 1.67032 -0.00373 -0.00401 -0.03966 -0.03169 1.63864 A29 2.18868 0.00473 0.00581 0.04006 0.03629 2.22497 A30 2.32420 -0.00346 -0.00068 -0.01506 -0.02222 2.30198 A31 1.88111 0.00118 -0.00013 -0.00568 -0.02233 1.85879 A32 1.98366 0.00214 -0.00132 0.02598 0.04373 2.02739 A33 2.30627 -0.00205 -0.00181 -0.02297 -0.02872 2.27755 A34 1.86522 -0.00277 -0.00083 -0.00307 0.00772 1.87294 A35 2.03886 0.00482 -0.00005 0.01247 0.00572 2.04458 A36 2.04278 -0.00103 -0.00242 -0.03075 -0.05158 1.99120 A37 1.62779 -0.00467 -0.00332 -0.02478 -0.00161 1.62618 A38 2.31196 0.00138 -0.00122 0.00515 -0.11066 2.20130 A39 1.87468 0.00232 0.00151 0.01403 0.03131 1.90599 A40 2.06503 -0.00280 0.00030 -0.00828 0.08484 2.14986 A41 1.40209 0.00462 0.00179 0.05123 0.04178 1.44387 A42 1.62808 -0.00102 -0.00188 -0.02936 -0.02562 1.60245 A43 1.86987 -0.00394 -0.00305 -0.04776 -0.04031 1.82957 A44 2.32947 0.00222 -0.00011 0.00572 0.00637 2.33583 A45 1.90558 0.00064 0.00200 0.00109 0.00215 1.90773 A46 2.03591 -0.00277 -0.00130 -0.00291 -0.00510 2.03081 A47 1.89341 -0.00138 -0.00242 -0.00580 -0.01862 1.87479 D1 -0.49369 -0.00098 -0.00462 -0.04097 -0.04141 -0.53510 D2 2.96029 -0.00068 0.00320 -0.02065 -0.01643 2.94386 D3 1.73624 -0.00142 -0.00532 -0.03365 -0.03637 1.69987 D4 -1.09297 -0.00111 0.00250 -0.01333 -0.01139 -1.10436 D5 -2.54081 -0.00229 -0.00791 -0.02918 -0.03183 -2.57264 D6 0.91317 -0.00198 -0.00009 -0.00886 -0.00684 0.90632 D7 0.13369 0.00474 -0.00294 0.03972 0.03463 0.16833 D8 -1.42453 -0.00901 -0.00445 -0.01969 -0.02888 -1.45341 D9 2.67811 -0.00479 -0.00391 -0.03678 -0.04351 2.63460 D10 -2.11012 0.00782 -0.00109 0.04511 0.04563 -2.06449 D11 2.61484 -0.00593 -0.00261 -0.01429 -0.01788 2.59697 D12 0.43430 -0.00172 -0.00206 -0.03139 -0.03251 0.40179 D13 1.94880 0.01201 0.00294 0.07470 0.08365 2.03245 D14 0.39058 -0.00174 0.00142 0.01529 0.02014 0.41072 D15 -1.78996 0.00247 0.00197 -0.00180 0.00550 -1.78446 D16 1.22768 0.00056 -0.01181 -0.12281 -0.12858 1.09910 D17 -0.79661 -0.00481 -0.01353 -0.14328 -0.15477 -0.95138 D18 -3.02312 -0.00216 -0.01206 -0.12359 -0.13029 3.12978 D19 0.41775 -0.00152 0.00707 0.01631 0.02144 0.43919 D20 -2.91327 0.00084 0.00528 0.03182 0.03531 -2.87796 D21 -3.05198 -0.00216 -0.00112 -0.00658 -0.00667 -3.05866 D22 -0.09981 0.00020 -0.00291 0.00893 0.00719 -0.09262 D23 0.03956 0.00086 -0.00086 0.00865 0.00564 0.04519 D24 3.00791 0.00201 -0.00446 0.00037 -0.00224 3.00566 D25 -2.91714 -0.00147 0.00094 -0.00633 -0.00769 -2.92483 D26 0.05121 -0.00032 -0.00266 -0.01461 -0.01557 0.03564 D27 -0.39491 0.00277 -0.00719 -0.00651 -0.00913 -0.40404 D28 3.03822 0.00156 -0.00178 -0.01709 -0.01186 3.02636 D29 2.92325 0.00161 -0.00358 0.00190 -0.00130 2.92195 D30 0.07320 0.00041 0.00182 -0.00868 -0.00403 0.06917 D31 0.28341 -0.00453 0.00886 -0.01800 -0.01103 0.27238 D32 2.05944 0.00236 0.00564 0.00440 0.02595 2.08538 D33 -2.25326 0.00403 0.00680 0.04942 0.05993 -2.19333 D34 -3.13672 -0.00299 0.00379 -0.00558 -0.00631 3.14016 D35 -1.36069 0.00390 0.00058 0.01681 0.03067 -1.33003 D36 0.60980 0.00557 0.00173 0.06184 0.06465 0.67444 D37 1.27280 0.00776 0.00856 0.09204 0.06732 1.34012 D38 1.93687 0.00339 -0.30872 0.02501 -0.22560 1.71127 D39 -0.69323 0.00045 0.00765 0.07647 0.04846 -0.64478 D40 -0.02916 -0.00392 -0.30963 0.00944 -0.24446 -0.27362 D41 -2.77303 0.00323 0.01076 0.09147 0.06402 -2.70901 D42 -2.10896 -0.00114 -0.30652 0.02443 -0.22890 -2.33786 D43 -0.62669 0.00451 0.01046 0.15550 0.16874 -0.45795 D44 -2.95793 0.00245 0.01037 0.14862 0.16148 -2.79645 D45 1.24488 0.00675 0.01337 0.17442 0.18418 1.42906 D46 -1.34954 -0.00111 -0.00683 -0.02880 -0.00738 -1.35692 D47 1.37541 -0.00742 -0.00556 -0.06665 -0.05194 1.32347 D48 1.52964 0.00433 -0.30898 0.05671 0.18277 1.71241 D49 -2.58525 -0.00252 0.30955 0.01772 0.26059 -2.32466 D50 2.61288 -0.00320 0.00464 0.01146 0.00807 2.62095 D51 -0.95584 -0.00203 -0.00378 -0.02192 -0.02812 -0.98397 D52 -0.05941 0.00068 0.00073 0.03323 0.03307 -0.02634 D53 2.65505 0.00185 -0.00768 -0.00015 -0.00312 2.65193 D54 -2.70290 0.00006 0.00670 0.01209 0.02258 -2.68032 D55 0.01156 0.00123 -0.00171 -0.02129 -0.01361 -0.00205 D56 2.90586 0.00249 0.00352 0.06336 0.05353 2.95939 D57 0.04473 -0.00101 0.00092 0.01694 0.01162 0.05634 D58 0.15452 0.00374 0.00808 0.05787 0.06234 0.21686 D59 -2.70661 0.00024 0.00548 0.01144 0.02043 -2.68619 D60 1.76569 -0.00382 -0.00100 -0.01478 -0.01690 1.74879 D61 -3.02822 -0.00134 -0.00188 -0.00787 -0.01374 -3.04196 D62 -0.06523 -0.00104 0.00187 0.01992 0.01255 -0.05268 D63 -1.72729 -0.00445 -0.00829 -0.05159 -0.05741 -1.78470 D64 -0.23802 -0.00197 -0.00917 -0.04468 -0.05425 -0.29227 D65 2.72498 -0.00167 -0.00542 -0.01689 -0.02796 2.69702 D66 1.13933 0.00240 0.00378 0.01294 0.02051 1.15983 D67 -0.08552 0.00035 0.00042 -0.00407 -0.00323 -0.08875 D68 -2.99304 -0.00321 -0.00139 -0.04469 -0.00725 -3.00028 D69 -1.39770 -0.00363 -0.00305 -0.05033 -0.03942 -1.43711 D70 0.09424 0.00033 -0.00144 -0.00939 -0.00660 0.08764 D71 3.09108 0.00108 0.00169 0.01405 0.01571 3.10679 Item Value Threshold Converged? Maximum Force 0.041763 0.000450 NO RMS Force 0.006915 0.000300 NO Maximum Displacement 0.160525 0.001800 NO RMS Displacement 0.040129 0.001200 NO Predicted change in Energy=-9.640535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547100 -1.385063 -1.206796 2 6 0 -0.798228 -0.790119 -1.530846 3 6 0 -1.926985 -1.020131 -0.801791 4 6 0 -1.777436 -1.380131 0.563595 5 6 0 -0.518037 -1.425441 1.091030 6 6 0 0.743452 -1.616379 0.270185 7 1 0 -0.884905 -0.432015 -2.573064 8 1 0 0.758057 -2.293584 -1.808075 9 1 0 1.153310 -0.510736 -1.579406 10 1 0 -2.666706 -1.445306 1.206241 11 1 0 -0.380670 -1.594850 2.172771 12 1 0 1.093404 -0.568903 0.675883 13 1 0 1.404326 -2.436205 0.559242 14 1 0 -2.925589 -0.778183 -1.191498 15 6 0 -0.170609 0.737992 0.893910 16 6 0 -0.227561 1.037121 -0.446627 17 1 0 -0.912107 0.818480 1.690751 18 1 0 -1.051651 1.415094 -1.053947 19 6 0 1.280744 0.900482 1.310867 20 6 0 1.166888 1.390117 -0.886059 21 8 0 1.643736 1.807695 -1.927590 22 8 0 1.698111 0.898245 2.435989 23 8 0 2.022566 1.361289 0.221803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506278 0.000000 3 C 2.533436 1.363275 0.000000 4 C 2.921947 2.386136 1.419945 0.000000 5 C 2.533012 2.712263 2.394197 1.366135 0.000000 6 C 1.507825 2.510616 2.938686 2.548878 1.517101 7 H 2.196730 1.105427 2.137573 3.396198 3.814062 8 H 1.109707 2.181579 3.137474 3.589978 3.284341 9 H 1.127287 1.972032 3.217512 3.733306 3.280444 10 H 4.019319 3.378183 2.181777 1.099110 2.151848 11 H 3.510875 3.812968 3.401384 2.141613 1.103510 12 H 2.123452 2.914937 3.392621 2.985368 1.871562 13 H 2.226798 3.453883 3.867209 3.352450 2.236050 14 H 3.525351 2.154289 1.098918 2.181960 3.380116 15 C 3.071716 2.934019 3.008531 2.679076 2.200001 16 C 2.654229 2.199999 2.691927 3.043973 2.917700 17 H 3.921819 3.602672 3.259331 2.617855 2.355873 18 H 3.228040 2.270378 2.600022 3.310059 3.599209 19 C 3.478589 3.905840 4.294369 3.887426 2.948535 20 C 2.861578 3.005138 3.922811 4.294742 3.830824 21 O 3.451935 3.587371 4.691916 5.298364 4.923261 22 O 4.450641 4.981772 5.225391 4.558101 3.481343 23 O 3.429336 3.956919 4.724178 4.698108 3.869894 6 7 8 9 10 6 C 0.000000 7 H 3.484010 0.000000 8 H 2.185860 2.598071 0.000000 9 H 2.193495 2.268892 1.840397 0.000000 10 H 3.540430 4.299386 4.640547 4.819312 0.000000 11 H 2.209965 4.912168 4.199055 4.196098 2.486465 12 H 1.176547 3.806324 3.042537 2.256835 3.897151 13 H 1.091981 4.366771 2.458087 2.888642 4.239550 14 H 4.037443 2.488563 4.030615 4.106021 2.502244 15 C 2.601462 3.728142 4.165765 3.070729 3.330892 16 C 2.915089 2.666870 3.730761 2.363441 3.852771 17 H 3.269162 4.443489 4.971537 4.089828 2.904840 18 H 3.763714 2.397359 4.195002 2.974354 3.987322 19 C 2.776021 4.642253 4.494781 3.218922 4.593042 20 C 3.248879 3.221181 3.819281 2.023402 5.207090 21 O 4.167135 3.439035 4.197523 2.395177 6.243623 22 O 3.453319 5.790697 5.392916 4.290155 5.104522 23 O 3.241139 4.413684 4.367778 2.739423 5.552960 11 12 13 14 15 11 H 0.000000 12 H 2.337977 0.000000 13 H 2.549032 1.896601 0.000000 14 H 4.296727 4.436577 4.956035 0.000000 15 C 2.668664 1.831185 3.559206 3.773278 0.000000 16 C 3.716445 2.363110 3.967218 3.336093 1.374686 17 H 2.517724 2.641375 4.152005 3.861451 1.091445 18 H 4.463372 3.395558 4.844244 2.888083 2.242509 19 C 3.119272 1.611643 3.422527 5.174262 1.518777 20 C 4.545482 2.506555 4.097073 4.641463 2.320012 21 O 5.699869 3.567795 4.924666 5.301634 3.520935 22 O 3.256707 2.369845 3.837583 6.111274 2.428128 23 O 4.280255 2.189788 3.862259 5.573060 2.377024 16 17 18 19 20 16 C 0.000000 17 H 2.254949 0.000000 18 H 1.091250 2.812257 0.000000 19 C 2.320009 2.227024 3.361137 0.000000 20 C 1.504059 3.359901 2.225022 2.253706 0.000000 21 O 2.507746 4.539083 2.860507 3.382663 1.219239 22 O 3.469434 2.715692 4.473028 1.200041 3.400020 23 O 2.369589 3.326373 3.328850 1.395960 1.400134 21 22 23 21 O 0.000000 22 O 4.457676 0.000000 23 O 2.227708 2.285235 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 -0.948299 -0.889155 1.353954 2 6 0 -1.563310 -1.331956 0.052200 3 6 0 -2.436348 -0.576103 -0.672375 4 6 0 -2.385698 0.834420 -0.517129 5 6 0 -1.433229 1.365284 0.305862 6 6 0 -0.761502 0.604923 1.433793 7 1 0 -1.525718 -2.425310 -0.106333 8 1 0 -1.492354 -1.294085 2.232297 9 1 0 0.031195 -1.427892 1.208600 10 1 0 -2.985684 1.473386 -1.180290 11 1 0 -1.301075 2.459520 0.359885 12 1 0 0.255787 0.792563 0.873277 13 1 0 -0.798680 1.055995 2.427561 14 1 0 -3.048288 -1.010645 -1.475072 15 6 0 0.255230 0.737521 -0.957081 16 6 0 0.233776 -0.636017 -1.008999 17 1 0 -0.118257 1.498753 -1.644311 18 1 0 -0.189498 -1.310412 -1.755227 19 6 0 1.472149 1.119069 -0.132332 20 6 0 1.421743 -1.131904 -0.231166 21 8 0 1.907423 -2.234281 -0.042951 22 8 0 1.925934 2.223234 -0.009872 23 8 0 2.172331 -0.037499 0.215229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2655082 0.8642918 0.6512387 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3749750912 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.236063334229E-01 A.U. after 15 cycles Convg = 0.5889D-08 -V/T = 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018866757 0.011044695 -0.001781955 2 6 -0.001798473 -0.033888359 -0.020759822 3 6 -0.002054225 -0.001876983 0.005252375 4 6 -0.000511464 0.001546474 -0.001314299 5 6 0.000921360 -0.050068342 -0.000910498 6 6 -0.026360027 0.046216997 0.012099271 7 1 0.000387145 0.002280587 0.001164714 8 1 -0.000994702 -0.003466167 -0.002351853 9 1 0.023943913 -0.018612463 -0.002534021 10 1 -0.000685218 -0.000213589 0.000096966 11 1 0.000731979 0.001860820 0.000108588 12 1 0.041183220 -0.059163386 -0.015967142 13 1 0.000636773 -0.009291360 0.000775023 14 1 -0.000578060 -0.000793563 -0.000251009 15 6 -0.010126661 0.039450592 0.005680683 16 6 -0.001073422 0.031845405 -0.001097032 17 1 -0.004403507 -0.000311466 -0.002978253 18 1 -0.003064791 0.001781932 0.001918124 19 6 -0.039908863 0.029102893 -0.013746093 20 6 -0.012188232 0.015872556 -0.005348086 21 8 0.002262113 -0.001116898 -0.002387548 22 8 0.035345966 -0.000430044 0.039554456 23 8 0.017201933 -0.001770333 0.004777410 ------------------------------------------------------------------- Cartesian Forces: Max 0.059163386 RMS 0.018274414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049378956 RMS 0.007676514 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.01D-02 DEPred=-9.64D-03 R= 2.08D+00 SS= 1.41D+00 RLast= 7.69D-01 DXNew= 1.3525D+00 2.3074D+00 Trust test= 2.08D+00 RLast= 7.69D-01 DXMaxT set to 1.35D+00 ITU= 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00759 0.01358 0.01624 0.01770 0.02003 Eigenvalues --- 0.02071 0.02204 0.02414 0.02506 0.02556 Eigenvalues --- 0.02671 0.02866 0.02972 0.03505 0.03942 Eigenvalues --- 0.04564 0.04836 0.06283 0.07396 0.07617 Eigenvalues --- 0.08257 0.09927 0.11833 0.12326 0.12817 Eigenvalues --- 0.14071 0.15194 0.15442 0.15722 0.15834 Eigenvalues --- 0.17029 0.17241 0.17873 0.20232 0.20536 Eigenvalues --- 0.20938 0.22229 0.24157 0.28196 0.29489 Eigenvalues --- 0.30882 0.31088 0.31410 0.33471 0.33634 Eigenvalues --- 0.33680 0.33711 0.33860 0.34415 0.34838 Eigenvalues --- 0.35184 0.37492 0.39635 0.39900 0.43956 Eigenvalues --- 0.45545 0.52477 0.57047 0.57195 1.00851 Eigenvalues --- 1.761761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.50049374D-02 EMin= 7.59022699D-03 Quartic linear search produced a step of 1.14432. Iteration 1 RMS(Cart)= 0.04519589 RMS(Int)= 0.03614020 Iteration 2 RMS(Cart)= 0.02482774 RMS(Int)= 0.01109956 Iteration 3 RMS(Cart)= 0.00181777 RMS(Int)= 0.01095428 Iteration 4 RMS(Cart)= 0.00009706 RMS(Int)= 0.01095409 Iteration 5 RMS(Cart)= 0.00000400 RMS(Int)= 0.01095409 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.01095409 Iteration 1 RMS(Cart)= 0.00192181 RMS(Int)= 0.00072807 Iteration 2 RMS(Cart)= 0.00051382 RMS(Int)= 0.00079950 Iteration 3 RMS(Cart)= 0.00016186 RMS(Int)= 0.00084736 Iteration 4 RMS(Cart)= 0.00005170 RMS(Int)= 0.00086462 Iteration 5 RMS(Cart)= 0.00001652 RMS(Int)= 0.00087032 Iteration 6 RMS(Cart)= 0.00000528 RMS(Int)= 0.00087216 Iteration 7 RMS(Cart)= 0.00000169 RMS(Int)= 0.00087275 Iteration 8 RMS(Cart)= 0.00000054 RMS(Int)= 0.00087294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84645 -0.00607 -0.03756 -0.00025 -0.03906 2.80740 R2 2.84938 0.00475 -0.00648 0.00854 0.00767 2.85705 R3 2.09704 0.00392 0.01129 0.00433 0.01562 2.11267 R4 2.13026 0.00796 -0.00745 0.01354 0.00117 2.13143 R5 2.57622 0.00568 0.00643 0.01036 0.01300 2.58922 R6 2.08896 -0.00039 -0.00441 -0.00028 -0.00468 2.08427 R7 4.15740 0.02873 -0.00002 0.00000 0.00000 4.15740 R8 2.68331 -0.00032 -0.00653 -0.00870 -0.01649 2.66682 R9 2.07665 0.00044 -0.00058 0.00138 0.00081 2.07746 R10 2.58162 0.00098 0.00858 -0.00129 0.01006 2.59168 R11 2.07702 0.00062 0.00188 0.00036 0.00224 2.07925 R12 2.86691 -0.00980 -0.01373 -0.01054 -0.02268 2.84422 R13 2.08533 -0.00009 -0.00447 -0.00124 -0.00571 2.07962 R14 4.15740 0.03111 0.00012 0.00000 0.00000 4.15740 R15 2.22335 -0.00882 -0.06367 -0.03325 -0.08084 2.14251 R16 2.06355 0.00757 0.01339 0.01151 0.02490 2.08844 R17 3.82368 0.01562 0.16392 0.12013 0.28106 4.10473 R18 3.46044 0.02723 0.15069 0.13163 0.28457 3.74501 R19 3.04556 0.02553 0.15137 0.10282 0.27207 3.31764 R20 2.59778 0.01461 0.01418 0.02084 0.04476 2.64254 R21 2.06253 0.00079 0.00106 -0.00491 -0.00385 2.05868 R22 2.87007 0.00956 -0.01304 0.02841 0.01582 2.88589 R23 2.06216 0.00186 -0.00164 0.00200 0.00036 2.06252 R24 2.84226 0.00509 0.00289 -0.02601 -0.02673 2.81553 R25 2.26775 0.04938 -0.00473 0.02058 0.01585 2.28360 R26 2.63798 0.00723 -0.01234 -0.02368 -0.03947 2.59851 R27 2.30403 0.00254 0.00528 -0.00262 0.00266 2.30669 R28 2.64587 0.01359 0.00994 0.02286 0.01517 2.66104 A1 1.96886 0.00053 0.01015 -0.00892 0.00528 1.97413 A2 1.95691 -0.00284 -0.02283 -0.00847 -0.03906 1.91785 A3 1.67382 0.00687 0.05912 0.05628 0.12038 1.79420 A4 1.96102 -0.00017 0.01200 -0.00970 0.00645 1.96747 A5 1.95275 -0.00187 -0.03907 -0.00767 -0.05687 1.89588 A6 1.93228 -0.00177 -0.01591 -0.01351 -0.02698 1.90530 A7 2.16255 -0.00390 -0.02562 -0.00426 -0.02858 2.13396 A8 1.98320 0.00248 0.00375 0.00982 0.01250 1.99570 A9 2.08741 0.00149 0.01265 -0.00182 0.01096 2.09837 A10 2.05987 0.00169 0.00714 0.00465 0.00816 2.06802 A11 2.12421 -0.00055 -0.00332 -0.00240 -0.00410 2.12011 A12 2.08579 -0.00092 -0.00128 -0.00318 -0.00273 2.08306 A13 2.06774 0.00081 0.00542 -0.00172 0.00717 2.07492 A14 2.08524 -0.00043 -0.00245 0.00114 -0.00257 2.08267 A15 2.11550 -0.00014 -0.00435 0.00205 -0.00398 2.11152 A16 2.16739 -0.00159 -0.02471 -0.00021 -0.02333 2.14406 A17 2.09244 0.00091 0.01960 -0.00152 0.01567 2.10812 A18 1.99057 0.00083 0.00553 0.00198 0.00768 1.99826 A19 1.98494 0.00311 0.00809 0.00770 0.00854 1.99348 A20 1.81308 0.00186 0.01629 -0.00441 0.02947 1.84255 A21 2.04124 -0.00250 -0.01859 -0.00915 -0.03376 2.00748 A22 1.51948 0.01007 0.05677 0.04550 0.09522 1.61470 A23 2.04261 -0.00512 -0.04085 -0.02669 -0.06772 1.97489 A24 1.97917 -0.00366 0.01219 0.00517 0.01088 1.99005 A25 2.23823 -0.00289 -0.07716 -0.05976 -0.15417 2.08406 A26 2.06137 -0.00274 -0.04535 -0.07213 -0.11844 1.94294 A27 2.95234 -0.00840 -0.08407 -0.10808 -0.17737 2.77497 A28 1.63864 0.00100 -0.03626 0.02099 -0.00374 1.63489 A29 2.22497 0.00170 0.04153 0.00969 0.03890 2.26387 A30 2.30198 -0.00404 -0.02542 -0.02647 -0.05993 2.24205 A31 1.85879 0.00382 -0.02555 0.01500 -0.04118 1.81760 A32 2.02739 -0.00025 0.05004 -0.00057 0.08453 2.11192 A33 2.27755 -0.00022 -0.03286 -0.00118 -0.03977 2.23778 A34 1.87294 -0.00337 0.00883 -0.01012 0.01883 1.89177 A35 2.04458 0.00399 0.00654 0.01553 0.01026 2.05484 A36 1.99120 0.00074 -0.05903 -0.02486 -0.10199 1.88921 A37 1.62618 -0.00475 -0.00184 -0.04334 -0.01408 1.61210 A38 2.20130 0.01641 -0.12663 0.10513 -0.03187 2.16943 A39 1.90599 -0.00352 0.03582 -0.02544 0.02946 1.93545 A40 2.14986 -0.01183 0.09708 -0.06335 0.01996 2.16982 A41 1.44387 0.00312 0.04781 0.01684 0.07107 1.51494 A42 1.60245 -0.00015 -0.02932 -0.01152 -0.03731 1.56514 A43 1.82957 -0.00371 -0.04612 -0.02327 -0.08409 1.74548 A44 2.33583 0.00106 0.00728 0.00561 0.01937 2.35520 A45 1.90773 0.00097 0.00246 0.00000 -0.00476 1.90297 A46 2.03081 -0.00198 -0.00583 -0.00324 -0.00965 2.02116 A47 1.87479 0.00217 -0.02131 0.02286 -0.00059 1.87420 D1 -0.53510 0.00046 -0.04739 -0.00601 -0.05125 -0.58634 D2 2.94386 -0.00019 -0.01880 -0.01812 -0.03801 2.90585 D3 1.69987 -0.00175 -0.04162 -0.03411 -0.07061 1.62926 D4 -1.10436 -0.00240 -0.01304 -0.04622 -0.05738 -1.16174 D5 -2.57264 -0.00119 -0.03642 -0.02383 -0.05469 -2.62733 D6 0.90632 -0.00184 -0.00783 -0.03594 -0.04146 0.86486 D7 0.16833 0.00302 0.03963 0.00433 0.04287 0.21119 D8 -1.45341 -0.01000 -0.03304 -0.04695 -0.08240 -1.53580 D9 2.63460 -0.00503 -0.04979 -0.04402 -0.09703 2.53757 D10 -2.06449 0.00663 0.05222 0.03186 0.08654 -1.97795 D11 2.59697 -0.00638 -0.02046 -0.01942 -0.03872 2.55824 D12 0.40179 -0.00142 -0.03720 -0.01650 -0.05336 0.34843 D13 2.03245 0.01060 0.09572 0.06352 0.15890 2.19135 D14 0.41072 -0.00241 0.02305 0.01224 0.03363 0.44435 D15 -1.78446 0.00255 0.00630 0.01517 0.01900 -1.76546 D16 1.09910 -0.00163 -0.14714 -0.06532 -0.19131 0.90778 D17 -0.95138 -0.00510 -0.17711 -0.08130 -0.23675 -1.18813 D18 3.12978 -0.00208 -0.14909 -0.05220 -0.18642 2.94336 D19 0.43919 -0.00147 0.02454 0.01015 0.03361 0.47280 D20 -2.87796 -0.00013 0.04040 0.00380 0.04232 -2.83564 D21 -3.05866 -0.00069 -0.00764 0.02498 0.01928 -3.03938 D22 -0.09262 0.00065 0.00823 0.01862 0.02799 -0.06463 D23 0.04519 -0.00002 0.00645 -0.00703 -0.00323 0.04196 D24 3.00566 0.00152 -0.00257 0.00210 0.00019 3.00585 D25 -2.92483 -0.00136 -0.00879 -0.00088 -0.01158 -2.93641 D26 0.03564 0.00017 -0.01782 0.00825 -0.00816 0.02748 D27 -0.40404 0.00253 -0.01045 0.00388 -0.00372 -0.40776 D28 3.02636 0.00174 -0.01358 0.00248 -0.00527 3.02109 D29 2.92195 0.00100 -0.00149 -0.00531 -0.00738 2.91457 D30 0.06917 0.00021 -0.00461 -0.00670 -0.00893 0.06024 D31 0.27238 -0.00349 -0.01262 -0.00223 -0.01579 0.25660 D32 2.08538 0.00316 0.02969 0.01341 0.06180 2.14718 D33 -2.19333 0.00350 0.06858 0.03899 0.10832 -2.08501 D34 3.14016 -0.00270 -0.00722 -0.00140 -0.01273 3.12742 D35 -1.33003 0.00395 0.03509 0.01424 0.06485 -1.26517 D36 0.67444 0.00429 0.07398 0.03982 0.11137 0.78582 D37 1.34012 0.00227 0.07704 0.00990 0.06417 1.40428 D38 1.71127 0.00566 -0.25816 0.01455 -0.22284 1.48843 D39 -0.64478 -0.00352 0.05545 -0.00907 0.02435 -0.62043 D40 -0.27362 -0.00014 -0.27974 -0.00442 -0.26267 -0.53629 D41 -2.70901 -0.00190 0.07326 -0.00162 0.05050 -2.65851 D42 -2.33786 0.00149 -0.26193 0.00303 -0.23651 -2.57437 D43 -0.45795 0.00152 0.19309 0.03130 0.23603 -0.22192 D44 -2.79645 0.00067 0.18478 0.02527 0.21731 -2.57915 D45 1.42906 0.00344 0.21076 0.03640 0.24743 1.67650 D46 -1.35692 -0.00123 -0.00844 -0.04856 -0.00393 -1.36084 D47 1.32347 -0.00502 -0.05944 -0.04902 -0.07140 1.25206 D48 1.71241 0.01266 0.20914 0.09384 0.30213 2.01454 D49 -2.32466 -0.00388 0.29820 -0.01810 0.28011 -2.04455 D50 2.62095 -0.00158 0.00923 0.01752 0.01640 2.63735 D51 -0.98397 0.00028 -0.03218 0.03162 -0.00254 -0.98651 D52 -0.02634 -0.00012 0.03785 0.00121 0.04054 0.01421 D53 2.65193 0.00174 -0.00357 0.01532 0.02160 2.67353 D54 -2.68032 0.00048 0.02584 0.02714 0.05105 -2.62927 D55 -0.00205 0.00234 -0.01558 0.04125 0.03211 0.03006 D56 2.95939 0.00011 0.06125 0.01237 0.06120 3.02058 D57 0.05634 -0.00247 0.01329 -0.04893 -0.04270 0.01364 D58 0.21686 0.00207 0.07133 0.04288 0.11381 0.33067 D59 -2.68619 -0.00051 0.02337 -0.01842 0.00991 -2.67628 D60 1.74879 -0.00448 -0.01934 -0.04084 -0.07685 1.67194 D61 -3.04196 -0.00187 -0.01572 -0.04173 -0.06233 -3.10429 D62 -0.05268 -0.00153 0.01436 -0.02171 -0.01178 -0.06445 D63 -1.78470 -0.00386 -0.06570 -0.03288 -0.10926 -1.89395 D64 -0.29227 -0.00125 -0.06208 -0.03377 -0.09474 -0.38701 D65 2.69702 -0.00091 -0.03200 -0.01375 -0.04418 2.65283 D66 1.15983 0.00283 0.02347 0.04427 0.07229 1.23212 D67 -0.08875 0.00154 -0.00370 0.03467 0.03522 -0.05353 D68 -3.00028 -0.00557 -0.00829 -0.05204 -0.06016 -3.06044 D69 -1.43711 -0.00217 -0.04511 -0.01781 -0.06295 -1.50006 D70 0.08764 0.00022 -0.00755 -0.00736 -0.01600 0.07165 D71 3.10679 0.00074 0.01798 0.00955 0.02651 3.13329 Item Value Threshold Converged? Maximum Force 0.049379 0.000450 NO RMS Force 0.006769 0.000300 NO Maximum Displacement 0.269522 0.001800 NO RMS Displacement 0.060049 0.001200 NO Predicted change in Energy=-2.713844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547333 -1.399330 -1.204890 2 6 0 -0.754287 -0.766431 -1.539944 3 6 0 -1.893066 -1.009081 -0.817704 4 6 0 -1.764468 -1.374409 0.539330 5 6 0 -0.512135 -1.424151 1.096182 6 6 0 0.737461 -1.615461 0.279339 7 1 0 -0.822434 -0.386248 -2.573054 8 1 0 0.677738 -2.337839 -1.798240 9 1 0 1.295935 -0.632215 -1.556032 10 1 0 -2.666138 -1.446769 1.165749 11 1 0 -0.382023 -1.594120 2.175652 12 1 0 1.199442 -0.656529 0.669795 13 1 0 1.298487 -2.528145 0.550687 14 1 0 -2.889017 -0.777162 -1.221255 15 6 0 -0.174447 0.744627 0.946601 16 6 0 -0.258803 1.057345 -0.413742 17 1 0 -0.950007 0.818170 1.708116 18 1 0 -1.116721 1.445994 -0.965257 19 6 0 1.293718 0.981813 1.293604 20 6 0 1.101269 1.428050 -0.896055 21 8 0 1.565720 1.805454 -1.959931 22 8 0 1.744912 0.934779 2.413654 23 8 0 1.992738 1.421131 0.193967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485611 0.000000 3 C 2.501550 1.370155 0.000000 4 C 2.896092 2.390289 1.411221 0.000000 5 C 2.533381 2.727709 2.396292 1.371458 0.000000 6 C 1.511885 2.501192 2.913911 2.526926 1.505099 7 H 2.185056 1.102950 2.148354 3.398650 3.825809 8 H 1.117975 2.141666 3.055500 3.515224 3.260108 9 H 1.127906 2.054674 3.294978 3.782520 3.306134 10 H 3.993567 3.382131 2.173315 1.100293 2.155245 11 H 3.511369 3.824828 3.403778 2.153364 1.100488 12 H 2.119302 2.951624 3.449718 3.052398 1.923680 13 H 2.218221 3.418810 3.790259 3.273062 2.189685 14 H 3.492258 2.158414 1.099344 2.172780 3.382111 15 C 3.121928 2.966887 3.023560 2.680363 2.200001 16 C 2.703891 2.199999 2.665355 3.014763 2.915797 17 H 3.955369 3.619277 3.256989 2.614729 2.365206 18 H 3.304902 2.314401 2.579124 3.261599 3.585079 19 C 3.531205 3.908924 4.310090 3.933601 3.014755 20 C 2.897637 2.945069 3.861579 4.257529 3.834988 21 O 3.446424 3.489042 4.603204 5.239082 4.907918 22 O 4.469466 4.977053 5.239766 4.600129 3.520589 23 O 3.464246 3.916379 4.693494 4.695840 3.896667 6 7 8 9 10 6 C 0.000000 7 H 3.475685 0.000000 8 H 2.200394 2.580612 0.000000 9 H 2.155749 2.362693 1.830296 0.000000 10 H 3.521174 4.301464 4.556396 4.875409 0.000000 11 H 2.202204 4.919667 4.179477 4.203127 2.501759 12 H 1.133769 3.831071 3.031530 2.228050 3.976576 13 H 1.105157 4.340943 2.437007 2.834224 4.155230 14 H 4.013212 2.500188 3.935780 4.200822 2.489143 15 C 2.616645 3.753230 4.214495 3.212614 3.325472 16 C 2.935438 2.657869 3.784338 2.564498 3.815840 17 H 3.288087 4.449193 4.990439 4.219305 2.892960 18 H 3.789396 2.455347 4.269817 3.238654 3.912794 19 C 2.843236 4.615272 4.578103 3.274984 4.647023 20 C 3.282814 3.131235 3.895540 2.172131 5.168073 21 O 4.171691 3.298902 4.240463 2.485588 6.185099 22 O 3.474764 5.762259 5.439572 4.291324 5.165888 23 O 3.286929 4.341453 4.452861 2.786443 5.556468 11 12 13 14 15 11 H 0.000000 12 H 2.376492 0.000000 13 H 2.517346 1.878016 0.000000 14 H 4.300165 4.506231 4.872465 0.000000 15 C 2.650168 1.981775 3.610723 3.792668 0.000000 16 C 3.708155 2.497578 4.026291 3.306889 1.398372 17 H 2.521971 2.805883 4.194425 3.858246 1.089407 18 H 4.432537 3.529676 4.891329 2.854644 2.243880 19 C 3.197116 1.755617 3.587723 5.187850 1.527147 20 C 4.557308 2.609022 4.217041 4.570678 2.343054 21 O 5.696829 3.620908 5.015446 5.201945 3.549854 22 O 3.312979 2.422983 3.957498 6.133237 2.423291 23 O 4.319526 2.274292 4.025670 5.537768 2.391821 16 17 18 19 20 16 C 0.000000 17 H 2.244382 0.000000 18 H 1.091439 2.751160 0.000000 19 C 2.308909 2.287554 3.335886 0.000000 20 C 1.489915 3.370667 2.219142 2.242938 0.000000 21 O 2.505844 4.556115 2.883415 3.367174 1.220647 22 O 3.467574 2.788184 4.457277 1.208429 3.407604 23 O 2.360316 3.363920 3.318607 1.375075 1.408160 21 22 23 21 O 0.000000 22 O 4.463007 0.000000 23 O 2.229198 2.285819 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001836 0.853736 1.365477 2 6 0 1.538493 1.321728 0.061628 3 6 0 2.405554 0.568366 -0.685351 4 6 0 2.363913 -0.835932 -0.552105 5 6 0 1.427225 -1.395019 0.279121 6 6 0 0.794781 -0.642941 1.419172 7 1 0 1.478755 2.412647 -0.089450 8 1 0 1.644640 1.231024 2.198738 9 1 0 -0.005344 1.358820 1.416942 10 1 0 2.959763 -1.459975 -1.234877 11 1 0 1.291233 -2.486259 0.321256 12 1 0 -0.251897 -0.819846 1.020923 13 1 0 0.985577 -1.106154 2.404262 14 1 0 3.012044 1.015957 -1.485595 15 6 0 -0.284684 -0.784025 -0.960257 16 6 0 -0.237660 0.612037 -1.025392 17 1 0 0.101053 -1.509106 -1.675988 18 1 0 0.184987 1.237316 -1.813831 19 6 0 -1.540891 -1.077284 -0.142870 20 6 0 -1.385647 1.157798 -0.248143 21 8 0 -1.816528 2.276227 -0.016977 22 8 0 -1.995326 -2.182902 0.034322 23 8 0 -2.175437 0.088524 0.216398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576951 0.8634479 0.6520269 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5772623700 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.659427156484E-02 A.U. after 20 cycles Convg = 0.5888D-08 -V/T = 0.9999 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 0.000893751 0.004302450 -0.000411172 2 6 -0.007084148 -0.019173979 -0.015312402 3 6 -0.003610015 -0.000423387 0.000172349 4 6 -0.001551628 -0.000014619 0.004286698 5 6 -0.003057395 -0.032888495 -0.003435275 6 6 -0.019777025 0.018166506 0.007678969 7 1 -0.000391196 0.002851743 0.000136514 8 1 0.000023269 -0.001820991 0.001078176 9 1 0.011335864 -0.012304271 -0.003524104 10 1 -0.000215094 -0.000626003 -0.000008364 11 1 -0.000186104 0.001369482 0.001588911 12 1 0.037906992 -0.034002751 -0.007954167 13 1 0.000956737 -0.003143887 -0.001373108 14 1 -0.000409631 -0.000351626 -0.000566915 15 6 0.000345325 0.038537698 -0.023161038 16 6 -0.007124506 0.018406006 0.011773692 17 1 0.000973003 0.000075247 0.000865380 18 1 -0.002653026 0.000610357 0.000795736 19 6 -0.049971060 0.005671446 0.016829561 20 6 -0.006747656 0.011565802 -0.008969645 21 8 -0.000179478 -0.002211649 0.002238468 22 8 0.031094308 0.002628796 0.022223702 23 8 0.019428713 0.002776124 -0.004951964 ------------------------------------------------------------------- Cartesian Forces: Max 0.049971060 RMS 0.013772245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032105803 RMS 0.005825702 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.02D-02 DEPred=-2.71D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 1.11D+00 DXNew= 2.2746D+00 3.3281D+00 Trust test= 1.11D+00 RLast= 1.11D+00 DXMaxT set to 2.27D+00 ITU= 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01021 0.01507 0.01640 0.01770 0.02015 Eigenvalues --- 0.02141 0.02211 0.02411 0.02481 0.02545 Eigenvalues --- 0.02760 0.02873 0.03014 0.03663 0.03932 Eigenvalues --- 0.04678 0.04913 0.06079 0.06791 0.07208 Eigenvalues --- 0.07883 0.09387 0.10939 0.11689 0.12665 Eigenvalues --- 0.14021 0.15116 0.15433 0.15741 0.15846 Eigenvalues --- 0.17005 0.17158 0.18073 0.20085 0.20375 Eigenvalues --- 0.20825 0.21541 0.24642 0.28206 0.29048 Eigenvalues --- 0.30881 0.31056 0.31447 0.33401 0.33640 Eigenvalues --- 0.33684 0.33711 0.33817 0.34568 0.34805 Eigenvalues --- 0.35767 0.37832 0.39925 0.40689 0.44742 Eigenvalues --- 0.46024 0.52409 0.56905 0.57156 1.01033 Eigenvalues --- 1.651891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.56184528D-02 EMin= 1.02073732D-02 Quartic linear search produced a step of 0.77091. Iteration 1 RMS(Cart)= 0.06913754 RMS(Int)= 0.02171996 Iteration 2 RMS(Cart)= 0.02421542 RMS(Int)= 0.00988621 Iteration 3 RMS(Cart)= 0.00054766 RMS(Int)= 0.00987326 Iteration 4 RMS(Cart)= 0.00001376 RMS(Int)= 0.00987326 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00987326 Iteration 1 RMS(Cart)= 0.00189360 RMS(Int)= 0.00075888 Iteration 2 RMS(Cart)= 0.00054359 RMS(Int)= 0.00083491 Iteration 3 RMS(Cart)= 0.00017182 RMS(Int)= 0.00088605 Iteration 4 RMS(Cart)= 0.00005455 RMS(Int)= 0.00090440 Iteration 5 RMS(Cart)= 0.00001731 RMS(Int)= 0.00091042 Iteration 6 RMS(Cart)= 0.00000549 RMS(Int)= 0.00091235 Iteration 7 RMS(Cart)= 0.00000174 RMS(Int)= 0.00091297 Iteration 8 RMS(Cart)= 0.00000055 RMS(Int)= 0.00091316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80740 0.00579 -0.03011 0.02729 -0.00521 2.80219 R2 2.85705 0.00365 0.00591 0.00286 0.01377 2.87082 R3 2.11267 0.00096 0.01204 -0.00116 0.01089 2.12356 R4 2.13143 0.00469 0.00090 -0.00479 -0.00895 2.12248 R5 2.58922 0.00476 0.01002 0.00778 0.01403 2.60325 R6 2.08427 0.00088 -0.00361 0.00302 -0.00059 2.08368 R7 4.15740 0.01778 0.00000 0.00000 0.00000 4.15740 R8 2.66682 0.00328 -0.01271 0.00812 -0.00566 2.66116 R9 2.07746 0.00051 0.00062 0.00110 0.00173 2.07919 R10 2.59168 0.00153 0.00775 0.00473 0.01535 2.60703 R11 2.07925 0.00021 0.00172 0.00011 0.00184 2.08109 R12 2.84422 -0.00100 -0.01748 0.00371 -0.01189 2.83234 R13 2.07962 0.00133 -0.00440 0.00436 -0.00004 2.07958 R14 4.15740 0.02487 0.00000 0.00000 0.00000 4.15740 R15 2.14251 0.00236 -0.06232 -0.00113 -0.05084 2.09167 R16 2.08844 0.00274 0.01919 0.00027 0.01946 2.10791 R17 4.10473 0.01179 0.21667 0.09098 0.30360 4.40833 R18 3.74501 0.01985 0.21938 0.11616 0.33433 4.07935 R19 3.31764 0.01531 0.20974 0.07854 0.30286 3.62050 R20 2.64254 -0.00126 0.03451 -0.02323 0.01636 2.65890 R21 2.05868 -0.00008 -0.00297 -0.00345 -0.00642 2.05226 R22 2.88589 0.00080 0.01219 -0.02344 -0.00432 2.88157 R23 2.06252 0.00190 0.00028 0.00255 0.00283 2.06535 R24 2.81553 0.00430 -0.02060 0.00803 -0.01637 2.79917 R25 2.28360 0.03211 0.01222 0.00516 0.01738 2.30098 R26 2.59851 0.01688 -0.03042 0.03972 0.00887 2.60738 R27 2.30669 -0.00270 0.00205 -0.00448 -0.00243 2.30426 R28 2.66104 0.01086 0.01169 0.02252 0.02041 2.68145 A1 1.97413 0.00054 0.00407 0.00214 0.01081 1.98494 A2 1.91785 -0.00104 -0.03011 0.00183 -0.03730 1.88055 A3 1.79420 0.00270 0.09280 0.00618 0.10581 1.90001 A4 1.96747 -0.00165 0.00497 -0.02065 -0.00927 1.95820 A5 1.89588 0.00039 -0.04384 0.01515 -0.04429 1.85159 A6 1.90530 -0.00056 -0.02080 -0.00190 -0.01965 1.88565 A7 2.13396 -0.00184 -0.02203 -0.00341 -0.02390 2.11007 A8 1.99570 0.00231 0.00963 0.01036 0.01872 2.01442 A9 2.09837 -0.00022 0.00845 -0.00346 0.00562 2.10399 A10 2.06802 0.00011 0.00629 -0.00205 0.00027 2.06829 A11 2.12011 -0.00031 -0.00316 -0.00243 -0.00377 2.11634 A12 2.08306 0.00031 -0.00210 0.00485 0.00457 2.08763 A13 2.07492 0.00022 0.00553 -0.00271 0.00583 2.08074 A14 2.08267 -0.00001 -0.00198 0.00277 -0.00052 2.08215 A15 2.11152 -0.00001 -0.00307 0.00076 -0.00371 2.10781 A16 2.14406 0.00182 -0.01798 0.00945 -0.00672 2.13734 A17 2.10812 -0.00173 0.01208 -0.01055 -0.00060 2.10752 A18 1.99826 -0.00002 0.00592 0.00062 0.00619 2.00445 A19 1.99348 -0.00007 0.00659 -0.00628 -0.00758 1.98590 A20 1.84255 0.00146 0.02272 0.00010 0.03291 1.87546 A21 2.00748 -0.00155 -0.02603 -0.01743 -0.04987 1.95761 A22 1.61470 0.00672 0.07341 0.04266 0.10834 1.72304 A23 1.97489 -0.00131 -0.05221 0.00976 -0.04279 1.93210 A24 1.99005 -0.00370 0.00839 -0.01905 -0.01238 1.97767 A25 2.08406 -0.00218 -0.11885 -0.05274 -0.18771 1.89635 A26 1.94294 -0.00430 -0.09131 -0.05114 -0.13433 1.80861 A27 2.77497 -0.00901 -0.13674 -0.08686 -0.20894 2.56603 A28 1.63489 0.00478 -0.00288 0.00633 0.01282 1.64771 A29 2.26387 -0.00109 0.02999 -0.00217 0.01651 2.28038 A30 2.24205 -0.00457 -0.04620 -0.00847 -0.06151 2.18054 A31 1.81760 0.01013 -0.03175 0.05452 -0.00108 1.81652 A32 2.11192 -0.00533 0.06516 -0.03917 0.05484 2.16676 A33 2.23778 -0.00014 -0.03066 -0.00354 -0.03806 2.19972 A34 1.89177 -0.00223 0.01452 -0.02182 0.01020 1.90197 A35 2.05484 0.00277 0.00791 0.01990 0.01821 2.07306 A36 1.88921 0.00161 -0.07862 -0.00017 -0.09066 1.79856 A37 1.61210 -0.00504 -0.01085 -0.03568 -0.02162 1.59048 A38 2.16943 0.02127 -0.02457 0.10955 0.08028 2.24970 A39 1.93545 -0.00797 0.02271 -0.04032 -0.00568 1.92978 A40 2.16982 -0.01304 0.01539 -0.06675 -0.06687 2.10295 A41 1.51494 0.00272 0.05479 0.02082 0.07940 1.59433 A42 1.56514 -0.00070 -0.02876 -0.01793 -0.04088 1.52426 A43 1.74548 -0.00209 -0.06482 -0.01432 -0.09681 1.64867 A44 2.35520 0.00104 0.01493 0.00555 0.02502 2.38022 A45 1.90297 -0.00006 -0.00367 -0.00100 -0.01042 1.89255 A46 2.02116 -0.00100 -0.00744 -0.00352 -0.01155 2.00961 A47 1.87420 0.00005 -0.00046 0.00921 0.00773 1.88193 D1 -0.58634 0.00098 -0.03951 -0.00047 -0.03927 -0.62561 D2 2.90585 0.00022 -0.02930 -0.01066 -0.04236 2.86349 D3 1.62926 -0.00164 -0.05444 -0.02489 -0.07271 1.55654 D4 -1.16174 -0.00241 -0.04423 -0.03508 -0.07580 -1.23754 D5 -2.62733 -0.00134 -0.04216 -0.02311 -0.05844 -2.68577 D6 0.86486 -0.00210 -0.03196 -0.03330 -0.06154 0.80333 D7 0.21119 0.00106 0.03305 -0.00520 0.02555 0.23674 D8 -1.53580 -0.00742 -0.06352 -0.05225 -0.11588 -1.65168 D9 2.53757 -0.00266 -0.07480 -0.01540 -0.09072 2.44685 D10 -1.97795 0.00339 0.06671 0.00752 0.07467 -1.90328 D11 2.55824 -0.00509 -0.02985 -0.03952 -0.06676 2.49148 D12 0.34843 -0.00033 -0.04113 -0.00268 -0.04160 0.30683 D13 2.19135 0.00490 0.12249 0.01278 0.13325 2.32460 D14 0.44435 -0.00359 0.02593 -0.03427 -0.00817 0.43618 D15 -1.76546 0.00117 0.01465 0.00258 0.01698 -1.74848 D16 0.90778 -0.00027 -0.14748 -0.00199 -0.12321 0.78458 D17 -1.18813 -0.00248 -0.18251 -0.01461 -0.16985 -1.35798 D18 2.94336 -0.00033 -0.14371 0.00239 -0.12117 2.82219 D19 0.47280 -0.00144 0.02591 0.00212 0.02833 0.50113 D20 -2.83564 -0.00071 0.03263 0.00515 0.03626 -2.79938 D21 -3.03938 -0.00017 0.01486 0.01555 0.03368 -3.00570 D22 -0.06463 0.00056 0.02158 0.01858 0.04161 -0.02302 D23 0.04196 -0.00055 -0.00249 -0.00156 -0.00676 0.03520 D24 3.00585 0.00071 0.00015 0.00359 0.00317 3.00903 D25 -2.93641 -0.00120 -0.00893 -0.00384 -0.01375 -2.95015 D26 0.02748 0.00005 -0.00629 0.00131 -0.00382 0.02367 D27 -0.40776 0.00123 -0.00287 -0.00916 -0.01114 -0.41890 D28 3.02109 0.00094 -0.00406 -0.00716 -0.00737 3.01372 D29 2.91457 -0.00004 -0.00569 -0.01460 -0.02158 2.89299 D30 0.06024 -0.00034 -0.00688 -0.01260 -0.01781 0.04243 D31 0.25660 -0.00161 -0.01217 0.01092 0.00009 0.25668 D32 2.14718 0.00328 0.04764 0.03064 0.09102 2.23820 D33 -2.08501 0.00217 0.08350 0.03348 0.11831 -1.96670 D34 3.12742 -0.00162 -0.00982 0.00721 -0.00436 3.12307 D35 -1.26517 0.00328 0.04999 0.02693 0.08657 -1.17860 D36 0.78582 0.00216 0.08586 0.02977 0.11386 0.89968 D37 1.40428 -0.00197 0.04947 0.03383 0.06866 1.47294 D38 1.48843 0.00626 -0.17179 0.08566 -0.06276 1.42567 D39 -0.62043 -0.00440 0.01877 0.02629 0.02653 -0.59390 D40 -0.53629 0.00383 -0.20249 0.07812 -0.10488 -0.64117 D41 -2.65851 -0.00541 0.03893 -0.00175 0.02083 -2.63768 D42 -2.57437 0.00282 -0.18233 0.05009 -0.11058 -2.68495 D43 -0.22192 0.00144 0.18196 0.02178 0.21159 -0.01033 D44 -2.57915 0.00052 0.16752 0.01603 0.18876 -2.39039 D45 1.67650 0.00184 0.19075 0.02424 0.20877 1.88526 D46 -1.36084 0.00383 -0.00303 0.02463 0.06722 -1.29362 D47 1.25206 0.00130 -0.05505 0.01525 -0.00773 1.24433 D48 2.01454 0.01217 0.23292 0.05210 0.27624 2.29078 D49 -2.04455 -0.00390 0.21594 -0.03705 0.17625 -1.86830 D50 2.63735 -0.00115 0.01264 -0.00687 -0.00160 2.63574 D51 -0.98651 0.00045 -0.00196 -0.01470 -0.01501 -1.00152 D52 0.01421 -0.00024 0.03125 -0.00052 0.03300 0.04721 D53 2.67353 0.00137 0.01665 -0.00835 0.01959 2.69313 D54 -2.62927 -0.00009 0.03936 -0.00703 0.02756 -2.60171 D55 0.03006 0.00151 0.02475 -0.01487 0.01414 0.04420 D56 3.02058 -0.00051 0.04718 0.02412 0.06674 3.08732 D57 0.01364 -0.00114 -0.03292 0.01158 -0.02574 -0.01210 D58 0.33067 -0.00018 0.08774 0.01016 0.10267 0.43334 D59 -2.67628 -0.00081 0.00764 -0.00239 0.01019 -2.66608 D60 1.67194 -0.00271 -0.05924 0.00640 -0.07390 1.59805 D61 -3.10429 -0.00110 -0.04805 0.00121 -0.05281 3.12608 D62 -0.06445 -0.00142 -0.00908 0.01446 0.00171 -0.06274 D63 -1.89395 -0.00203 -0.08423 -0.00634 -0.10387 -1.99783 D64 -0.38701 -0.00042 -0.07304 -0.01154 -0.08278 -0.46979 D65 2.65283 -0.00075 -0.03406 0.00172 -0.02826 2.62457 D66 1.23212 0.00292 0.05573 0.01895 0.07319 1.30531 D67 -0.05353 0.00033 0.02715 -0.00310 0.02717 -0.02637 D68 -3.06044 -0.00348 -0.04638 -0.03195 -0.06943 -3.12987 D69 -1.50006 -0.00141 -0.04853 -0.02264 -0.06809 -1.56815 D70 0.07165 0.00078 -0.01233 -0.00543 -0.01809 0.05356 D71 3.13329 0.00064 0.02043 0.00555 0.02587 -3.12402 Item Value Threshold Converged? Maximum Force 0.032106 0.000450 NO RMS Force 0.005213 0.000300 NO Maximum Displacement 0.329565 0.001800 NO RMS Displacement 0.085514 0.001200 NO Predicted change in Energy=-1.943819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576147 -1.410567 -1.192388 2 6 0 -0.690844 -0.736951 -1.566337 3 6 0 -1.854997 -0.984215 -0.872555 4 6 0 -1.763930 -1.350217 0.484222 5 6 0 -0.522999 -1.408465 1.084169 6 6 0 0.738840 -1.619890 0.303474 7 1 0 -0.724369 -0.325850 -2.588922 8 1 0 0.632731 -2.375944 -1.764779 9 1 0 1.438363 -0.765639 -1.512018 10 1 0 -2.684037 -1.428040 1.084332 11 1 0 -0.429249 -1.573532 2.168138 12 1 0 1.324288 -0.766657 0.696400 13 1 0 1.189202 -2.611873 0.543028 14 1 0 -2.839114 -0.759128 -1.310069 15 6 0 -0.163992 0.761331 1.028435 16 6 0 -0.327358 1.051995 -0.338515 17 1 0 -0.946319 0.836075 1.777967 18 1 0 -1.238712 1.426009 -0.811864 19 6 0 1.308593 1.052838 1.296239 20 6 0 0.983413 1.441230 -0.908156 21 8 0 1.407723 1.768449 -2.003479 22 8 0 1.919310 1.000755 2.348344 23 8 0 1.938517 1.467756 0.140903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482856 0.000000 3 C 2.488882 1.377580 0.000000 4 C 2.879344 2.394243 1.408224 0.000000 5 C 2.528011 2.739395 2.404782 1.379579 0.000000 6 C 1.519173 2.513914 2.918067 2.523737 1.498807 7 H 2.195054 1.102637 2.158166 3.402092 3.834607 8 H 1.123738 2.116017 2.986932 3.442979 3.223078 9 H 1.123170 2.130093 3.361980 3.818558 3.316678 10 H 3.976501 3.387694 2.171105 1.101266 2.161127 11 H 3.511483 3.835962 3.409673 2.160281 1.100465 12 H 2.131162 3.030118 3.552015 3.150024 1.993678 13 H 2.197871 3.391065 3.730991 3.211887 2.161633 14 H 3.478826 2.163615 1.100258 2.173681 3.393878 15 C 3.193274 3.042247 3.085481 2.704552 2.200001 16 C 2.758555 2.199999 2.600967 2.917406 2.848889 17 H 4.023470 3.704598 3.341320 2.668733 2.387156 18 H 3.388904 2.355374 2.488508 3.108556 3.484455 19 C 3.577444 3.923702 4.342990 3.984274 3.075340 20 C 2.894719 2.825033 3.733714 4.156776 3.789380 21 O 3.384602 3.297288 4.416050 5.096481 4.832602 22 O 4.489470 5.015700 5.344127 4.750608 3.656139 23 O 3.452312 3.832615 4.629256 4.665506 3.901469 6 7 8 9 10 6 C 0.000000 7 H 3.490197 0.000000 8 H 2.204664 2.593033 0.000000 9 H 2.124873 2.455718 1.818245 0.000000 10 H 3.516053 4.306730 4.474026 4.916705 0.000000 11 H 2.200807 4.926807 4.152048 4.205260 2.505967 12 H 1.106864 3.896748 3.020837 2.211362 4.081004 13 H 1.115456 4.323976 2.385643 2.773783 4.086129 14 H 4.018231 2.509052 3.856755 4.282246 2.490913 15 C 2.647808 3.818542 4.275431 3.369433 3.338726 16 C 2.947523 2.668409 3.834940 2.792610 3.705267 17 H 3.323500 4.524274 5.036022 4.367631 2.937177 18 H 3.798971 2.547841 4.343408 3.529910 3.718887 19 C 2.907521 4.596542 4.645769 3.348134 4.705397 20 C 3.301260 2.977258 3.927798 2.332787 5.064870 21 O 4.153345 3.045431 4.222983 2.581487 6.041078 22 O 3.527433 5.755477 5.474957 4.272452 5.356078 23 O 3.316506 4.214253 4.484499 2.823181 5.535675 11 12 13 14 15 11 H 0.000000 12 H 2.427335 0.000000 13 H 2.517641 1.856500 0.000000 14 H 4.309133 4.621676 4.805617 0.000000 15 C 2.611679 2.158697 3.666777 3.864799 0.000000 16 C 3.631403 2.665798 4.062142 3.245458 1.407028 17 H 2.495155 2.982314 4.239560 3.957690 1.086011 18 H 4.304984 3.694808 4.902548 2.753964 2.232380 19 C 3.267740 1.915885 3.743219 5.222982 1.524862 20 C 4.532989 2.750556 4.309979 4.428862 2.351423 21 O 5.652052 3.704466 5.071456 4.990500 3.560489 22 O 3.489292 2.491328 4.104059 6.254900 2.477828 23 O 4.354932 2.382950 4.167319 5.467183 2.388994 16 17 18 19 20 16 C 0.000000 17 H 2.215679 0.000000 18 H 1.092937 2.672216 0.000000 19 C 2.312738 2.315962 3.327479 0.000000 20 C 1.481255 3.362342 2.224262 2.261846 0.000000 21 O 2.509166 4.550843 2.922470 3.377879 1.219362 22 O 3.502764 2.926479 4.487856 1.217626 3.416828 23 O 2.353059 3.376578 3.317271 1.379768 1.418962 21 22 23 21 O 0.000000 22 O 4.448532 0.000000 23 O 2.229469 2.256381 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053623 0.730123 1.412365 2 6 0 1.555388 1.253563 0.118879 3 6 0 2.397081 0.500811 -0.670198 4 6 0 2.306209 -0.902793 -0.601396 5 6 0 1.355136 -1.476752 0.216692 6 6 0 0.776911 -0.763596 1.401381 7 1 0 1.506722 2.348761 0.000638 8 1 0 1.792097 1.019232 2.208517 9 1 0 0.074335 1.226347 1.649578 10 1 0 2.880346 -1.515573 -1.313895 11 1 0 1.180671 -2.563179 0.200536 12 1 0 -0.297214 -0.900614 1.171971 13 1 0 1.091914 -1.256895 2.350945 14 1 0 3.021023 0.967808 -1.446843 15 6 0 -0.370048 -0.827553 -0.984259 16 6 0 -0.174939 0.564238 -1.051930 17 1 0 -0.027335 -1.540493 -1.728359 18 1 0 0.303479 1.107335 -1.870876 19 6 0 -1.654639 -0.983242 -0.177542 20 6 0 -1.241808 1.238411 -0.276433 21 8 0 -1.538458 2.387850 0.002190 22 8 0 -2.261595 -2.000311 0.104925 23 8 0 -2.142887 0.250962 0.199440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2525077 0.8623507 0.6567184 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9297520366 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.275989559316E-01 A.U. after 16 cycles Convg = 0.4487D-08 -V/T = 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005722007 -0.001281747 0.002441454 2 6 -0.005227653 -0.012077929 -0.007033173 3 6 -0.001239723 -0.001500621 -0.000852427 4 6 0.001725056 -0.001720606 0.006413603 5 6 -0.006180337 -0.019578553 -0.003501966 6 6 -0.022837660 -0.001835265 -0.000559181 7 1 0.000305382 0.002402664 0.000784738 8 1 0.000735870 -0.000737892 0.002526184 9 1 0.003643670 -0.003267316 -0.006475177 10 1 0.000616917 -0.000653941 -0.000288374 11 1 -0.000621191 0.000451121 0.001268032 12 1 0.032111028 -0.015163684 -0.000594592 13 1 0.001503490 0.000571604 -0.000803597 14 1 0.000227353 -0.000068931 -0.000040199 15 6 0.005849582 0.030632608 -0.029312883 16 6 -0.006116015 0.017960378 0.011268177 17 1 0.002718094 -0.000483009 0.005884538 18 1 -0.001405219 0.000242982 0.000045178 19 6 -0.033763813 -0.005392131 0.024233808 20 6 0.002927237 0.006439148 0.001076173 21 8 -0.001253401 -0.000773378 0.000403386 22 8 0.011958092 0.003168706 0.003184429 23 8 0.008601233 0.002665791 -0.010068130 ------------------------------------------------------------------- Cartesian Forces: Max 0.033763813 RMS 0.010172282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022144569 RMS 0.004001802 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.10D-02 DEPred=-1.94D-02 R= 1.08D+00 SS= 1.41D+00 RLast= 9.95D-01 DXNew= 3.8254D+00 2.9860D+00 Trust test= 1.08D+00 RLast= 9.95D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01165 0.01589 0.01689 0.01968 0.02067 Eigenvalues --- 0.02175 0.02322 0.02408 0.02472 0.02546 Eigenvalues --- 0.02733 0.02914 0.03093 0.03719 0.03949 Eigenvalues --- 0.04553 0.04983 0.05697 0.06726 0.07133 Eigenvalues --- 0.08180 0.08905 0.10487 0.11204 0.12555 Eigenvalues --- 0.13994 0.15117 0.15425 0.15764 0.15859 Eigenvalues --- 0.16227 0.17260 0.18118 0.19564 0.20442 Eigenvalues --- 0.20743 0.21173 0.25166 0.28164 0.28992 Eigenvalues --- 0.30882 0.31048 0.31472 0.33369 0.33641 Eigenvalues --- 0.33686 0.33712 0.33825 0.34521 0.34790 Eigenvalues --- 0.35444 0.37722 0.40536 0.40608 0.44659 Eigenvalues --- 0.46008 0.52484 0.56846 0.57187 1.00978 Eigenvalues --- 1.627491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.29805672D-02 EMin= 1.16524056D-02 Quartic linear search produced a step of 0.54004. Iteration 1 RMS(Cart)= 0.05409702 RMS(Int)= 0.01155659 Iteration 2 RMS(Cart)= 0.01534875 RMS(Int)= 0.00313241 Iteration 3 RMS(Cart)= 0.00019634 RMS(Int)= 0.00313102 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00313102 Iteration 1 RMS(Cart)= 0.00079592 RMS(Int)= 0.00030982 Iteration 2 RMS(Cart)= 0.00022382 RMS(Int)= 0.00034081 Iteration 3 RMS(Cart)= 0.00007159 RMS(Int)= 0.00036189 Iteration 4 RMS(Cart)= 0.00002302 RMS(Int)= 0.00036956 Iteration 5 RMS(Cart)= 0.00000740 RMS(Int)= 0.00037211 Iteration 6 RMS(Cart)= 0.00000238 RMS(Int)= 0.00037294 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00037320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80219 0.00337 -0.00281 -0.00549 -0.00968 2.79251 R2 2.87082 -0.00047 0.00744 -0.00976 -0.00043 2.87039 R3 2.12356 -0.00062 0.00588 0.00020 0.00608 2.12964 R4 2.12248 0.00629 -0.00483 0.02296 0.01653 2.13901 R5 2.60325 0.00222 0.00758 0.00600 0.01205 2.61530 R6 2.08368 0.00016 -0.00032 -0.00190 -0.00222 2.08146 R7 4.15740 0.01136 0.00000 0.00000 0.00000 4.15740 R8 2.66116 0.00147 -0.00306 -0.00127 -0.00487 2.65629 R9 2.07919 -0.00020 0.00093 -0.00146 -0.00053 2.07866 R10 2.60703 -0.00494 0.00829 -0.01181 -0.00247 2.60456 R11 2.08109 -0.00063 0.00099 -0.00212 -0.00113 2.07996 R12 2.83234 0.00073 -0.00642 -0.00758 -0.01326 2.81907 R13 2.07958 0.00113 -0.00002 0.00223 0.00221 2.08179 R14 4.15740 0.02214 0.00000 0.00000 0.00000 4.15740 R15 2.09167 0.00876 -0.02746 0.00469 -0.01776 2.07391 R16 2.10791 -0.00007 0.01051 0.00301 0.01352 2.12142 R17 4.40833 0.00883 0.16395 0.10912 0.27171 4.68004 R18 4.07935 0.01319 0.18056 0.13727 0.31819 4.39754 R19 3.62050 0.00571 0.16356 0.08141 0.25071 3.87121 R20 2.65890 -0.00497 0.00883 -0.00339 0.00540 2.66430 R21 2.05226 0.00207 -0.00347 0.00853 0.00507 2.05733 R22 2.88157 -0.00673 -0.00233 -0.02775 -0.03029 2.85128 R23 2.06535 0.00124 0.00153 0.00253 0.00406 2.06941 R24 2.79917 0.00097 -0.00884 -0.00008 -0.01001 2.78916 R25 2.30098 0.00861 0.00939 -0.00037 0.00901 2.30999 R26 2.60738 0.01467 0.00479 0.03618 0.04197 2.64935 R27 2.30426 -0.00101 -0.00131 0.00306 0.00175 2.30601 R28 2.68145 0.00095 0.01102 -0.00106 0.00716 2.68861 A1 1.98494 -0.00260 0.00584 -0.02400 -0.01692 1.96802 A2 1.88055 0.00099 -0.02015 -0.00001 -0.02468 1.85587 A3 1.90001 0.00130 0.05714 0.02802 0.08837 1.98838 A4 1.95820 -0.00132 -0.00501 -0.02006 -0.02304 1.93516 A5 1.85159 0.00183 -0.02392 0.02830 -0.00325 1.84834 A6 1.88565 -0.00002 -0.01061 -0.01000 -0.01896 1.86669 A7 2.11007 0.00020 -0.01291 0.00215 -0.01015 2.09991 A8 2.01442 0.00027 0.01011 -0.00214 0.00743 2.02185 A9 2.10399 -0.00026 0.00304 0.00179 0.00512 2.10911 A10 2.06829 0.00035 0.00014 0.00357 0.00174 2.07003 A11 2.11634 -0.00028 -0.00204 -0.00416 -0.00530 2.11104 A12 2.08763 -0.00015 0.00247 -0.00250 0.00077 2.08840 A13 2.08074 -0.00126 0.00315 -0.01529 -0.01138 2.06937 A14 2.08215 0.00084 -0.00028 0.00925 0.00869 2.09084 A15 2.10781 0.00046 -0.00200 0.00542 0.00301 2.11082 A16 2.13734 0.00178 -0.00363 -0.00854 -0.01205 2.12529 A17 2.10752 -0.00199 -0.00033 -0.00428 -0.00552 2.10199 A18 2.00445 -0.00002 0.00335 0.00447 0.00770 2.01215 A19 1.98590 0.00149 -0.00409 0.02181 0.01446 2.00037 A20 1.87546 -0.00043 0.01777 -0.00950 0.00999 1.88545 A21 1.95761 0.00038 -0.02693 0.00051 -0.02865 1.92896 A22 1.72304 0.00261 0.05851 -0.00447 0.05158 1.77462 A23 1.93210 -0.00103 -0.02311 0.00063 -0.02207 1.91003 A24 1.97767 -0.00288 -0.00669 -0.00998 -0.01727 1.96040 A25 1.89635 0.00185 -0.10137 -0.00434 -0.11096 1.78539 A26 1.80861 -0.00329 -0.07254 -0.06186 -0.13121 1.67740 A27 2.56603 -0.00716 -0.11284 -0.09203 -0.19638 2.36964 A28 1.64771 0.00653 0.00692 0.07479 0.08386 1.73157 A29 2.28038 -0.00350 0.00892 -0.02626 -0.02016 2.26023 A30 2.18054 -0.00128 -0.03322 -0.00654 -0.04068 2.13986 A31 1.81652 0.00823 -0.00058 0.02156 0.01512 1.83164 A32 2.16676 -0.00710 0.02962 -0.04396 -0.00949 2.15726 A33 2.19972 0.00106 -0.02056 0.00582 -0.01557 2.18415 A34 1.90197 -0.00188 0.00551 -0.00779 0.00005 1.90202 A35 2.07306 0.00161 0.00984 0.02411 0.03333 2.10639 A36 1.79856 -0.00222 -0.04896 -0.02399 -0.07684 1.72172 A37 1.59048 -0.00212 -0.01168 -0.01961 -0.02307 1.56742 A38 2.24970 0.01269 0.04335 0.05386 0.09755 2.34725 A39 1.92978 -0.00623 -0.00306 -0.01832 -0.02005 1.90973 A40 2.10295 -0.00646 -0.03611 -0.03506 -0.07692 2.02603 A41 1.59433 0.00057 0.04288 -0.00196 0.04214 1.63648 A42 1.52426 0.00094 -0.02208 0.00289 -0.01685 1.50741 A43 1.64867 -0.00091 -0.05228 0.00270 -0.05759 1.59108 A44 2.38022 -0.00219 0.01351 -0.00563 0.00884 2.38906 A45 1.89255 0.00048 -0.00563 -0.00302 -0.01034 1.88220 A46 2.00961 0.00167 -0.00624 0.00850 0.00217 2.01178 A47 1.88193 -0.00075 0.00417 0.00385 0.00655 1.88848 D1 -0.62561 0.00111 -0.02121 -0.00503 -0.02632 -0.65192 D2 2.86349 0.00053 -0.02288 -0.01083 -0.03492 2.82857 D3 1.55654 -0.00167 -0.03927 -0.04782 -0.08421 1.47234 D4 -1.23754 -0.00225 -0.04094 -0.05363 -0.09281 -1.33035 D5 -2.68577 -0.00045 -0.03156 -0.04474 -0.07353 -2.75930 D6 0.80333 -0.00103 -0.03323 -0.05054 -0.08213 0.72119 D7 0.23674 -0.00127 0.01380 -0.03596 -0.02298 0.21376 D8 -1.65168 -0.00484 -0.06258 -0.03561 -0.09864 -1.75033 D9 2.44685 -0.00112 -0.04899 -0.01643 -0.06514 2.38171 D10 -1.90328 0.00044 0.04032 -0.00186 0.03827 -1.86501 D11 2.49148 -0.00313 -0.03605 -0.00152 -0.03739 2.45410 D12 0.30683 0.00058 -0.02247 0.01766 -0.00388 0.30295 D13 2.32460 0.00005 0.07196 0.00371 0.07478 2.39938 D14 0.43618 -0.00352 -0.00441 0.00406 -0.00088 0.43530 D15 -1.74848 0.00020 0.00917 0.02324 0.03263 -1.71585 D16 0.78458 -0.00148 -0.06654 -0.00824 -0.06352 0.72106 D17 -1.35798 -0.00018 -0.09173 -0.01203 -0.09398 -1.45196 D18 2.82219 0.00039 -0.06544 0.00132 -0.05584 2.76635 D19 0.50113 0.00059 0.01530 0.03693 0.05255 0.55367 D20 -2.79938 -0.00003 0.01958 0.01438 0.03365 -2.76573 D21 -3.00570 0.00131 0.01819 0.04226 0.06183 -2.94387 D22 -0.02302 0.00069 0.02247 0.01972 0.04293 0.01990 D23 0.03520 -0.00051 -0.00365 -0.00944 -0.01384 0.02137 D24 3.00903 -0.00021 0.00171 -0.01305 -0.01134 2.99768 D25 -2.95015 0.00012 -0.00742 0.01289 0.00538 -2.94477 D26 0.02367 0.00041 -0.00206 0.00928 0.00787 0.03154 D27 -0.41890 -0.00062 -0.00602 -0.03522 -0.04062 -0.45952 D28 3.01372 0.00037 -0.00398 -0.00089 -0.00341 3.01031 D29 2.89299 -0.00095 -0.01165 -0.03190 -0.04368 2.84931 D30 0.04243 0.00004 -0.00962 0.00244 -0.00647 0.03596 D31 0.25668 0.00164 0.00005 0.05971 0.06030 0.31699 D32 2.23820 0.00310 0.04915 0.05418 0.10774 2.34593 D33 -1.96670 0.00078 0.06389 0.04076 0.10573 -1.86098 D34 3.12307 0.00037 -0.00235 0.02605 0.02304 -3.13708 D35 -1.17860 0.00184 0.04675 0.02051 0.07047 -1.10813 D36 0.89968 -0.00048 0.06149 0.00709 0.06846 0.96814 D37 1.47294 -0.00441 0.03708 -0.05409 -0.01687 1.45607 D38 1.42567 0.00382 -0.03389 0.02163 -0.00583 1.41984 D39 -0.59390 -0.00705 0.01433 -0.07291 -0.06126 -0.65516 D40 -0.64117 0.00118 -0.05664 0.00281 -0.05022 -0.69139 D41 -2.63768 -0.00619 0.01125 -0.06721 -0.05750 -2.69518 D42 -2.68495 0.00204 -0.05972 0.00852 -0.04647 -2.73141 D43 -0.01033 -0.00358 0.11427 -0.08687 0.02904 0.01871 D44 -2.39039 -0.00135 0.10194 -0.08127 0.02168 -2.36870 D45 1.88526 -0.00310 0.11274 -0.08994 0.01781 1.90308 D46 -1.29362 -0.00014 0.03630 -0.07150 -0.02792 -1.32154 D47 1.24433 0.00320 -0.00418 0.00125 0.00435 1.24867 D48 2.29078 0.00264 0.14918 -0.04118 0.10208 2.39286 D49 -1.86830 -0.00506 0.09518 -0.08721 0.00907 -1.85923 D50 2.63574 0.00009 -0.00086 0.01776 0.01762 2.65337 D51 -1.00152 0.00208 -0.00811 0.07103 0.06702 -0.93451 D52 0.04721 -0.00160 0.01782 -0.03628 -0.01721 0.03000 D53 2.69313 0.00039 0.01058 0.01700 0.03219 2.72531 D54 -2.60171 0.00037 0.01488 0.03050 0.04363 -2.55809 D55 0.04420 0.00236 0.00764 0.08378 0.09302 0.13722 D56 3.08732 -0.00181 0.03604 -0.06511 -0.02691 3.06041 D57 -0.01210 -0.00139 -0.01390 -0.07732 -0.09068 -0.10278 D58 0.43334 -0.00194 0.05545 -0.01252 0.04605 0.47939 D59 -2.66608 -0.00152 0.00550 -0.02473 -0.01772 -2.68381 D60 1.59805 -0.00328 -0.03991 -0.06421 -0.11283 1.48522 D61 3.12608 -0.00127 -0.02852 -0.06197 -0.09270 3.03338 D62 -0.06274 -0.00254 0.00093 -0.06624 -0.06537 -0.12811 D63 -1.99783 -0.00154 -0.05610 -0.02050 -0.08145 -2.07928 D64 -0.46979 0.00047 -0.04471 -0.01825 -0.06133 -0.53112 D65 2.62457 -0.00080 -0.01526 -0.02252 -0.03400 2.59057 D66 1.30531 0.00476 0.03952 0.07093 0.10699 1.41229 D67 -0.02637 -0.00022 0.01467 0.03750 0.05153 0.02517 D68 -3.12987 -0.00037 -0.03750 0.02403 -0.00371 -3.13358 D69 -1.56815 0.00131 -0.03677 0.01696 -0.01842 -1.58658 D70 0.05356 0.00165 -0.00977 0.01551 0.00622 0.05978 D71 -3.12402 0.00057 0.01397 0.01190 0.02717 -3.09685 Item Value Threshold Converged? Maximum Force 0.014725 0.000450 NO RMS Force 0.003371 0.000300 NO Maximum Displacement 0.252275 0.001800 NO RMS Displacement 0.060367 0.001200 NO Predicted change in Energy=-1.113675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591358 -1.409175 -1.184972 2 6 0 -0.665262 -0.710194 -1.525609 3 6 0 -1.831635 -0.994692 -0.837155 4 6 0 -1.740789 -1.370369 0.514312 5 6 0 -0.495711 -1.414701 1.103767 6 6 0 0.742655 -1.652535 0.306698 7 1 0 -0.697426 -0.237527 -2.519979 8 1 0 0.575661 -2.383393 -1.751260 9 1 0 1.525610 -0.856202 -1.505328 10 1 0 -2.656264 -1.468671 1.117395 11 1 0 -0.397237 -1.583666 2.187903 12 1 0 1.416665 -0.885687 0.709301 13 1 0 1.117031 -2.693135 0.499687 14 1 0 -2.815787 -0.772335 -1.275276 15 6 0 -0.206925 0.761801 0.964311 16 6 0 -0.353656 1.144797 -0.384600 17 1 0 -1.020974 0.826290 1.684324 18 1 0 -1.265787 1.559507 -0.826468 19 6 0 1.231868 1.066799 1.301105 20 6 0 0.972773 1.489011 -0.932833 21 8 0 1.437416 1.782855 -2.022267 22 8 0 1.902499 1.013748 2.321736 23 8 0 1.905126 1.476943 0.141777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477735 0.000000 3 C 2.482673 1.383956 0.000000 4 C 2.885823 2.398722 1.405649 0.000000 5 C 2.533787 2.727398 2.393382 1.378275 0.000000 6 C 1.518945 2.495514 2.892771 2.508030 1.491789 7 H 2.194531 1.101462 2.166016 3.402772 3.815490 8 H 1.126956 2.095329 2.925603 3.394845 3.199591 9 H 1.131916 2.195825 3.425890 3.874618 3.347392 10 H 3.981391 3.394826 2.173691 1.100667 2.161270 11 H 3.519098 3.824260 3.399318 2.156742 1.101634 12 H 2.131535 3.059419 3.599285 3.200382 2.023027 13 H 2.182421 3.348201 3.656020 3.149136 2.144818 14 H 3.467327 2.165938 1.099977 2.171610 3.384558 15 C 3.157500 2.928574 2.995034 2.664842 2.200002 16 C 2.838383 2.199999 2.639439 3.009691 2.964194 17 H 3.978665 3.576449 3.214188 2.590825 2.373813 18 H 3.520026 2.449688 2.616148 3.256914 3.628324 19 C 3.566690 3.840198 4.266960 3.923712 3.030068 20 C 2.934030 2.805538 3.747351 4.199250 3.838714 21 O 3.406748 3.298972 4.450388 5.145682 4.871697 22 O 4.459445 4.936339 5.287360 4.714270 3.623841 23 O 3.437430 3.764392 4.585921 4.640976 3.879568 6 7 8 9 10 6 C 0.000000 7 H 3.473642 0.000000 8 H 2.190258 2.610828 0.000000 9 H 2.128521 2.520747 1.815267 0.000000 10 H 3.499098 4.310829 4.417153 4.974119 0.000000 11 H 2.200688 4.905748 4.135590 4.226878 2.502482 12 H 1.097467 3.913789 3.000795 2.217503 4.134629 13 H 1.122608 4.294258 2.335762 2.749790 4.014802 14 H 3.992481 2.514510 3.784705 4.348297 2.497039 15 C 2.676412 3.657803 4.228358 3.423262 3.316278 16 C 3.082996 2.566874 3.896090 2.965075 3.793179 17 H 3.339583 4.348857 4.965334 4.414719 2.874444 18 H 3.954127 2.533839 4.448890 3.753451 3.857705 19 C 2.936487 4.474832 4.653102 3.414715 4.645420 20 C 3.385071 2.879155 3.977818 2.476571 5.110892 21 O 4.208168 2.981143 4.263060 2.690655 6.098206 22 O 3.537610 5.636267 5.467208 4.276117 5.328711 23 O 3.342480 4.098492 4.500362 2.881068 5.516770 11 12 13 14 15 11 H 0.000000 12 H 2.442064 0.000000 13 H 2.524679 1.844068 0.000000 14 H 4.301308 4.676007 4.723032 0.000000 15 C 2.652285 2.327078 3.728984 3.765034 0.000000 16 C 3.750225 2.907494 4.204118 3.245118 1.409885 17 H 2.539789 3.134265 4.284948 3.812635 1.088693 18 H 4.440760 3.941206 5.051878 2.835739 2.228096 19 C 3.235021 2.048556 3.846110 5.138450 1.508834 20 C 4.588820 2.921102 4.423039 4.425397 2.349399 21 O 5.694291 3.818771 5.147561 5.017642 3.558940 22 O 3.471781 2.538471 4.204498 6.196032 2.521062 23 O 4.342216 2.478447 4.258960 5.417962 2.376710 16 17 18 19 20 16 C 0.000000 17 H 2.197090 0.000000 18 H 1.095086 2.627093 0.000000 19 C 2.315507 2.297824 3.317771 0.000000 20 C 1.475959 3.356149 2.242193 2.288203 0.000000 21 O 2.509385 4.549452 2.964309 3.405846 1.220289 22 O 3.525857 2.998021 4.499676 1.222395 3.417965 23 O 2.342967 3.371181 3.316475 1.401975 1.422750 21 22 23 21 O 0.000000 22 O 4.436011 0.000000 23 O 2.235045 2.228626 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023644 0.759959 1.421685 2 6 0 1.441304 1.302514 0.112145 3 6 0 2.341005 0.607588 -0.677126 4 6 0 2.341950 -0.796877 -0.619469 5 6 0 1.429318 -1.423388 0.201644 6 6 0 0.867864 -0.750925 1.409120 7 1 0 1.277268 2.381729 -0.034854 8 1 0 1.812369 1.076221 2.161902 9 1 0 0.037047 1.170373 1.795074 10 1 0 2.949801 -1.373184 -1.333509 11 1 0 1.318367 -2.519186 0.178945 12 1 0 -0.200988 -0.981396 1.314922 13 1 0 1.321370 -1.200995 2.332168 14 1 0 2.925026 1.120760 -1.455280 15 6 0 -0.295333 -0.776226 -1.001173 16 6 0 -0.263477 0.629490 -1.104719 17 1 0 0.109489 -1.430512 -1.771421 18 1 0 0.134890 1.189891 -1.957050 19 6 0 -1.551291 -1.080669 -0.222416 20 6 0 -1.336717 1.197045 -0.265378 21 8 0 -1.700573 2.308033 0.084509 22 8 0 -2.128111 -2.107277 0.105615 23 8 0 -2.130596 0.118648 0.215280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388851 0.8632329 0.6605093 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2509566989 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.380791915499E-01 A.U. after 16 cycles Convg = 0.3330D-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 0.009710242 -0.006017612 0.003731728 2 6 -0.005924795 0.000275211 -0.007883217 3 6 -0.000420752 0.002474836 -0.002123995 4 6 -0.002801577 -0.001779602 0.000702889 5 6 -0.002530081 -0.014147064 -0.001504578 6 6 -0.016165396 -0.008474009 -0.000475891 7 1 -0.000757439 -0.000164199 -0.001388207 8 1 0.001666146 -0.000246010 0.001445953 9 1 -0.007187307 0.000015615 -0.005090814 10 1 0.000161894 -0.000255024 -0.000458667 11 1 0.000277082 0.002189824 0.000751748 12 1 0.028980458 -0.005182223 0.003626784 13 1 0.001493278 0.002628926 -0.000110326 14 1 0.000102122 -0.000281650 -0.000337426 15 6 0.004217024 0.033838622 -0.012187052 16 6 -0.009079837 -0.001939350 0.008554999 17 1 0.002792727 -0.000124210 0.006564877 18 1 0.000951840 -0.003033418 -0.001511836 19 6 -0.007472493 -0.006963637 0.007248819 20 6 0.011139124 0.005549027 0.007717585 21 8 -0.002674743 -0.000787213 0.001909766 22 8 -0.003892732 0.001830560 -0.002331237 23 8 -0.002584784 0.000592597 -0.006851903 ------------------------------------------------------------------- Cartesian Forces: Max 0.033838622 RMS 0.007402449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016065517 RMS 0.003085327 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.05D-02 DEPred=-1.11D-02 R= 9.41D-01 SS= 1.41D+00 RLast= 7.68D-01 DXNew= 5.0218D+00 2.3028D+00 Trust test= 9.41D-01 RLast= 7.68D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01059 0.01580 0.01726 0.02027 0.02141 Eigenvalues --- 0.02259 0.02355 0.02443 0.02536 0.02594 Eigenvalues --- 0.02731 0.03062 0.03083 0.03588 0.04224 Eigenvalues --- 0.04582 0.05220 0.05696 0.06632 0.06959 Eigenvalues --- 0.08523 0.09197 0.10230 0.11169 0.12854 Eigenvalues --- 0.14069 0.15140 0.15297 0.15733 0.15843 Eigenvalues --- 0.16245 0.17631 0.18123 0.18922 0.20383 Eigenvalues --- 0.20758 0.21276 0.26399 0.28656 0.29419 Eigenvalues --- 0.30913 0.31117 0.31980 0.33331 0.33646 Eigenvalues --- 0.33689 0.33711 0.33823 0.34380 0.34842 Eigenvalues --- 0.35419 0.37758 0.39726 0.40919 0.44337 Eigenvalues --- 0.45821 0.52981 0.56929 0.57176 1.00981 Eigenvalues --- 1.633771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.00040576D-02 EMin= 1.05924914D-02 Quartic linear search produced a step of 0.18030. Iteration 1 RMS(Cart)= 0.05227520 RMS(Int)= 0.00334375 Iteration 2 RMS(Cart)= 0.00508121 RMS(Int)= 0.00081707 Iteration 3 RMS(Cart)= 0.00002345 RMS(Int)= 0.00081699 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081699 Iteration 1 RMS(Cart)= 0.00034057 RMS(Int)= 0.00013582 Iteration 2 RMS(Cart)= 0.00010133 RMS(Int)= 0.00014970 Iteration 3 RMS(Cart)= 0.00003210 RMS(Int)= 0.00015915 Iteration 4 RMS(Cart)= 0.00001024 RMS(Int)= 0.00016257 Iteration 5 RMS(Cart)= 0.00000327 RMS(Int)= 0.00016370 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.00016406 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00016418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79251 0.00775 -0.00174 0.02283 0.02166 2.81418 R2 2.87039 0.00220 -0.00008 0.01258 0.01337 2.88376 R3 2.12964 -0.00054 0.00110 0.00107 0.00216 2.13180 R4 2.13901 -0.00393 0.00298 -0.00675 -0.00403 2.13498 R5 2.61530 -0.00082 0.00217 0.00318 0.00544 2.62074 R6 2.08146 0.00120 -0.00040 0.00275 0.00235 2.08381 R7 4.15740 0.00651 0.00000 0.00000 0.00000 4.15740 R8 2.65629 0.00266 -0.00088 0.00224 0.00095 2.65724 R9 2.07866 -0.00001 -0.00010 -0.00043 -0.00053 2.07813 R10 2.60456 0.00412 -0.00044 0.00721 0.00627 2.61083 R11 2.07996 -0.00036 -0.00020 -0.00175 -0.00195 2.07801 R12 2.81907 0.00236 -0.00239 0.00368 0.00121 2.82028 R13 2.08179 0.00043 0.00040 0.00191 0.00231 2.08410 R14 4.15740 0.01297 0.00000 0.00000 0.00000 4.15740 R15 2.07391 0.01607 -0.00320 0.03217 0.03151 2.10543 R16 2.12142 -0.00196 0.00244 -0.00059 0.00185 2.12327 R17 4.68004 0.00281 0.04899 0.12808 0.17493 4.85498 R18 4.39754 0.00921 0.05737 0.18421 0.24229 4.63983 R19 3.87121 0.00313 0.04520 0.12482 0.17305 4.04426 R20 2.66430 -0.00614 0.00097 -0.01109 -0.01013 2.65417 R21 2.05733 0.00225 0.00091 0.00908 0.00999 2.06732 R22 2.85128 -0.00894 -0.00546 -0.04129 -0.04755 2.80373 R23 2.06941 -0.00133 0.00073 -0.00264 -0.00191 2.06750 R24 2.78916 0.00460 -0.00180 0.01730 0.01494 2.80410 R25 2.30999 -0.00416 0.00162 0.00097 0.00259 2.31259 R26 2.64935 0.00233 0.00757 0.01433 0.02185 2.67120 R27 2.30601 -0.00291 0.00032 -0.00382 -0.00350 2.30251 R28 2.68861 -0.00508 0.00129 -0.01135 -0.01072 2.67789 A1 1.96802 0.00324 -0.00305 0.00993 0.00607 1.97409 A2 1.85587 -0.00017 -0.00445 0.00033 -0.00370 1.85217 A3 1.98838 -0.00454 0.01593 -0.01945 -0.00379 1.98459 A4 1.93516 -0.00130 -0.00415 -0.02190 -0.02619 1.90897 A5 1.84834 0.00178 -0.00059 0.03719 0.03668 1.88502 A6 1.86669 0.00081 -0.00342 -0.00868 -0.01252 1.85417 A7 2.09991 -0.00199 -0.00183 -0.01035 -0.01206 2.08786 A8 2.02185 0.00176 0.00134 0.00819 0.00949 2.03134 A9 2.10911 -0.00002 0.00092 -0.00103 -0.00035 2.10876 A10 2.07003 -0.00006 0.00031 0.00054 0.00095 2.07097 A11 2.11104 -0.00032 -0.00095 -0.00165 -0.00269 2.10836 A12 2.08840 0.00051 0.00014 0.00377 0.00382 2.09222 A13 2.06937 0.00087 -0.00205 0.00252 0.00000 2.06936 A14 2.09084 -0.00087 0.00157 -0.00232 -0.00054 2.09031 A15 2.11082 -0.00005 0.00054 -0.00046 0.00030 2.11113 A16 2.12529 0.00124 -0.00217 0.00384 0.00219 2.12748 A17 2.10199 -0.00032 -0.00100 -0.00362 -0.00480 2.09720 A18 2.01215 -0.00066 0.00139 0.00157 0.00260 2.01474 A19 2.00037 -0.00340 0.00261 -0.01312 -0.01083 1.98953 A20 1.88545 -0.00111 0.00180 0.01272 0.01280 1.89824 A21 1.92896 0.00080 -0.00517 -0.01653 -0.02210 1.90686 A22 1.77462 0.00438 0.00930 0.06092 0.07085 1.84546 A23 1.91003 0.00192 -0.00398 0.00186 -0.00304 1.90699 A24 1.96040 -0.00259 -0.00311 -0.04238 -0.04514 1.91526 A25 1.78539 0.00116 -0.02001 -0.05704 -0.07693 1.70846 A26 1.67740 -0.00272 -0.02366 -0.06946 -0.09200 1.58540 A27 2.36964 -0.00641 -0.03541 -0.11066 -0.14227 2.22737 A28 1.73157 0.00074 0.01512 -0.01315 0.00160 1.73318 A29 2.26023 -0.00142 -0.00363 -0.01954 -0.02302 2.23721 A30 2.13986 0.00051 -0.00733 0.02182 0.01444 2.15430 A31 1.83164 0.00532 0.00273 0.04022 0.04290 1.87453 A32 2.15726 -0.00425 -0.00171 -0.03565 -0.03762 2.11964 A33 2.18415 0.00198 -0.00281 0.00917 0.00661 2.19076 A34 1.90202 -0.00386 0.00001 -0.02983 -0.03075 1.87127 A35 2.10639 0.00112 0.00601 0.01051 0.01695 2.12333 A36 1.72172 -0.00125 -0.01385 -0.01162 -0.02653 1.69519 A37 1.56742 -0.00158 -0.00416 -0.01389 -0.01613 1.55129 A38 2.34725 -0.00071 0.01759 0.02982 0.04818 2.39543 A39 1.90973 -0.00096 -0.00361 -0.01156 -0.01546 1.89427 A40 2.02603 0.00172 -0.01387 -0.01783 -0.03255 1.99348 A41 1.63648 0.00007 0.00760 0.00592 0.01324 1.64972 A42 1.50741 -0.00202 -0.00304 -0.02241 -0.02488 1.48253 A43 1.59108 0.00238 -0.01038 -0.01061 -0.02263 1.56845 A44 2.38906 -0.00150 0.00159 -0.01337 -0.01215 2.37691 A45 1.88220 0.00077 -0.00186 0.01411 0.01214 1.89434 A46 2.01178 0.00073 0.00039 -0.00024 -0.00001 2.01177 A47 1.88848 -0.00089 0.00118 -0.00277 -0.00246 1.88601 D1 -0.65192 -0.00055 -0.00474 -0.00256 -0.00788 -0.65980 D2 2.82857 0.00019 -0.00630 0.00745 0.00100 2.82956 D3 1.47234 -0.00032 -0.01518 -0.02352 -0.03913 1.43321 D4 -1.33035 0.00042 -0.01673 -0.01351 -0.03026 -1.36061 D5 -2.75930 -0.00199 -0.01326 -0.04490 -0.05893 -2.81823 D6 0.72119 -0.00124 -0.01481 -0.03489 -0.05006 0.67114 D7 0.21376 0.00080 -0.00414 -0.00280 -0.00588 0.20788 D8 -1.75033 -0.00203 -0.01778 -0.07842 -0.09589 -1.84622 D9 2.38171 0.00141 -0.01174 -0.02370 -0.03502 2.34669 D10 -1.86501 -0.00026 0.00690 0.00529 0.01271 -1.85229 D11 2.45410 -0.00309 -0.00674 -0.07034 -0.07730 2.37679 D12 0.30295 0.00036 -0.00070 -0.01561 -0.01643 0.28652 D13 2.39938 -0.00157 0.01348 0.00565 0.02072 2.42010 D14 0.43530 -0.00440 -0.00016 -0.06998 -0.06930 0.36600 D15 -1.71585 -0.00095 0.00588 -0.01525 -0.00842 -1.72427 D16 0.72106 0.00418 -0.01145 0.04872 0.03638 0.75744 D17 -1.45196 0.00169 -0.01694 0.02143 0.00331 -1.44865 D18 2.76635 0.00191 -0.01007 0.03234 0.02167 2.78802 D19 0.55367 -0.00119 0.00947 -0.00162 0.00785 0.56153 D20 -2.76573 -0.00031 0.00607 0.01590 0.02214 -2.74359 D21 -2.94387 -0.00166 0.01115 -0.01048 0.00035 -2.94353 D22 0.01990 -0.00078 0.00774 0.00704 0.01463 0.03454 D23 0.02137 0.00006 -0.00249 0.00571 0.00355 0.02492 D24 2.99768 -0.00026 -0.00205 0.00395 0.00201 2.99969 D25 -2.94477 -0.00072 0.00097 -0.01102 -0.00993 -2.95470 D26 0.03154 -0.00105 0.00142 -0.01278 -0.01147 0.02007 D27 -0.45952 -0.00096 -0.00732 -0.01852 -0.02590 -0.48543 D28 3.01031 -0.00181 -0.00061 -0.02531 -0.02631 2.98400 D29 2.84931 -0.00056 -0.00788 -0.01656 -0.02426 2.82505 D30 0.03596 -0.00141 -0.00117 -0.02335 -0.02466 0.01130 D31 0.31699 -0.00039 0.01087 0.01386 0.02397 0.34096 D32 2.34593 -0.00058 0.01942 0.06035 0.07924 2.42518 D33 -1.86098 -0.00045 0.01906 0.04417 0.06320 -1.79778 D34 -3.13708 0.00046 0.00415 0.01937 0.02305 -3.11403 D35 -1.10813 0.00027 0.01271 0.06586 0.07832 -1.02981 D36 0.96814 0.00040 0.01234 0.04969 0.06228 1.03042 D37 1.45607 0.00113 -0.00304 0.05317 0.04991 1.50598 D38 1.41984 0.00137 -0.00105 0.03769 0.03776 1.45760 D39 -0.65516 0.00328 -0.01105 0.03188 0.01769 -0.63747 D40 -0.69139 0.00353 -0.00906 0.01640 0.00554 -0.68585 D41 -2.69518 -0.00029 -0.01037 0.01392 0.00301 -2.69217 D42 -2.73141 -0.00005 -0.00838 -0.00156 -0.00914 -2.74055 D43 0.01871 0.00021 0.00524 -0.00384 0.00075 0.01945 D44 -2.36870 0.00178 0.00391 0.01033 0.01401 -2.35469 D45 1.90308 0.00117 0.00321 0.00976 0.01157 1.91464 D46 -1.32154 0.00586 -0.00503 0.07685 0.07286 -1.24869 D47 1.24867 0.00597 0.00078 0.06720 0.06904 1.31772 D48 2.39286 -0.00052 0.01841 0.06061 0.07744 2.47030 D49 -1.85923 0.00087 0.00164 0.03937 0.04073 -1.81849 D50 2.65337 -0.00039 0.00318 -0.03702 -0.03314 2.62023 D51 -0.93451 -0.00208 0.01208 -0.05924 -0.04631 -0.98081 D52 0.03000 0.00036 -0.00310 -0.01132 -0.01341 0.01660 D53 2.72531 -0.00133 0.00580 -0.03354 -0.02658 2.69874 D54 -2.55809 -0.00092 0.00787 -0.04191 -0.03542 -2.59350 D55 0.13722 -0.00261 0.01677 -0.06413 -0.04858 0.08864 D56 3.06041 -0.00043 -0.00485 0.01643 0.01189 3.07231 D57 -0.10278 0.00248 -0.01635 0.04237 0.02764 -0.07514 D58 0.47939 -0.00371 0.00830 -0.03828 -0.02994 0.44945 D59 -2.68381 -0.00079 -0.00320 -0.01233 -0.01419 -2.69800 D60 1.48522 0.00447 -0.02034 0.05757 0.03627 1.52149 D61 3.03338 0.00153 -0.01671 0.03053 0.01360 3.04698 D62 -0.12811 0.00188 -0.01179 0.06570 0.05477 -0.07334 D63 -2.07928 0.00321 -0.01469 0.03676 0.02129 -2.05799 D64 -0.53112 0.00028 -0.01106 0.00973 -0.00138 -0.53250 D65 2.59057 0.00062 -0.00613 0.04489 0.03979 2.63036 D66 1.41229 0.00244 0.01929 0.03688 0.05519 1.46748 D67 0.02517 -0.00190 0.00929 -0.00564 0.00352 0.02869 D68 -3.13358 0.00040 -0.00067 0.01562 0.01632 -3.11726 D69 -1.58658 -0.00073 -0.00332 -0.03730 -0.04066 -1.62724 D70 0.05978 0.00016 0.00112 -0.03389 -0.03376 0.02602 D71 -3.09685 0.00039 0.00490 -0.00752 -0.00244 -3.09929 Item Value Threshold Converged? Maximum Force 0.014544 0.000450 NO RMS Force 0.002826 0.000300 NO Maximum Displacement 0.184247 0.001800 NO RMS Displacement 0.051554 0.001200 NO Predicted change in Energy=-6.203467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613916 -1.421688 -1.183632 2 6 0 -0.634491 -0.699275 -1.554189 3 6 0 -1.813442 -0.976933 -0.878695 4 6 0 -1.743470 -1.345201 0.476572 5 6 0 -0.504698 -1.386021 1.086960 6 6 0 0.744660 -1.660079 0.317970 7 1 0 -0.652067 -0.231513 -2.552613 8 1 0 0.571738 -2.414355 -1.717903 9 1 0 1.556858 -0.911207 -1.539559 10 1 0 -2.667520 -1.438737 1.065279 11 1 0 -0.429101 -1.524564 2.178466 12 1 0 1.510310 -0.961312 0.726405 13 1 0 1.065397 -2.721751 0.498046 14 1 0 -2.789453 -0.765654 -1.339235 15 6 0 -0.187261 0.789628 1.010882 16 6 0 -0.402047 1.118871 -0.337508 17 1 0 -0.962144 0.861752 1.779742 18 1 0 -1.340783 1.489949 -0.759496 19 6 0 1.235744 1.077395 1.316697 20 6 0 0.913004 1.495595 -0.912461 21 8 0 1.339917 1.782914 -2.016896 22 8 0 1.967154 1.051312 2.297496 23 8 0 1.878988 1.480344 0.124240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489199 0.000000 3 C 2.486536 1.386835 0.000000 4 C 2.884337 2.402300 1.406153 0.000000 5 C 2.531434 2.732057 2.396657 1.381592 0.000000 6 C 1.526018 2.515985 2.905612 2.512985 1.492430 7 H 2.212089 1.102705 2.169434 3.406966 3.821138 8 H 1.128101 2.103162 2.908528 3.364372 3.175444 9 H 1.129785 2.201622 3.435110 3.891696 3.372546 10 H 3.978155 3.397296 2.172958 1.099633 2.163573 11 H 3.521672 3.828316 3.400373 2.157819 1.102858 12 H 2.159562 3.141647 3.691059 3.285860 2.090607 13 H 2.173025 3.345399 3.636966 3.128112 2.143874 14 H 3.469512 2.166673 1.099697 2.174191 3.389894 15 C 3.216784 2.999406 3.055439 2.695324 2.200000 16 C 2.864010 2.200000 2.584050 2.921267 2.883424 17 H 4.059514 3.695844 3.342568 2.679434 2.396181 18 H 3.532474 2.433739 2.514582 3.118990 3.518471 19 C 3.589392 3.859576 4.282236 3.930713 3.024952 20 C 2.945086 2.761161 3.680767 4.129939 3.783024 21 O 3.389820 3.205253 4.342342 5.050719 4.804027 22 O 4.479424 4.966749 5.338059 4.777842 3.676417 23 O 3.425307 3.726317 4.547321 4.607607 3.850303 6 7 8 9 10 6 C 0.000000 7 H 3.497412 0.000000 8 H 2.177984 2.638036 0.000000 9 H 2.161224 2.523412 1.806024 0.000000 10 H 3.500062 4.313766 4.380722 4.990875 0.000000 11 H 2.203979 4.909664 4.120085 4.259572 2.501414 12 H 1.114143 3.995051 2.994477 2.266996 4.218653 13 H 1.123587 4.296218 2.290987 2.769736 3.987800 14 H 4.004532 2.515156 3.762872 4.353359 2.499918 15 C 2.711027 3.735943 4.276430 3.526973 3.334704 16 C 3.076874 2.606288 3.916304 3.066505 3.693446 17 H 3.377808 4.478914 5.031818 4.528412 2.951443 18 H 3.928445 2.579346 4.451951 3.843224 3.696922 19 C 2.955061 4.499848 4.673545 3.495118 4.650763 20 C 3.391250 2.849991 4.006608 2.569143 5.034075 21 O 4.202396 2.883212 4.277448 2.744668 5.994863 22 O 3.572766 5.659462 5.484657 4.329297 5.403601 23 O 3.344621 4.062294 4.502341 2.931128 5.484279 11 12 13 14 15 11 H 0.000000 12 H 2.487379 0.000000 13 H 2.547664 1.830093 0.000000 14 H 4.303653 4.774213 4.696998 0.000000 15 C 2.603310 2.455293 3.763235 3.835799 0.000000 16 C 3.649467 3.019301 4.195464 3.202281 1.404525 17 H 2.477422 3.247477 4.312211 3.964281 1.093979 18 H 4.306980 4.042934 5.010941 2.742715 2.226051 19 C 3.206953 2.140130 3.890079 5.162656 1.483670 20 C 4.525090 3.013145 4.449580 4.359309 2.325558 21 O 5.627602 3.884006 5.166459 4.899604 3.533600 22 O 3.520134 2.593779 4.276352 6.257195 2.522966 23 O 4.310057 2.541694 4.296424 5.383364 2.352149 16 17 18 19 20 16 C 0.000000 17 H 2.205123 0.000000 18 H 1.094074 2.643053 0.000000 19 C 2.328191 2.256462 3.334557 0.000000 20 C 1.483863 3.341541 2.258979 2.290895 0.000000 21 O 2.509130 4.534587 2.975405 3.409025 1.218435 22 O 3.544139 2.980736 4.525489 1.223768 3.407704 23 O 2.355205 3.345948 3.338863 1.413536 1.417076 21 22 23 21 O 0.000000 22 O 4.420706 0.000000 23 O 2.228589 2.216954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067016 0.679083 1.454990 2 6 0 1.484364 1.252801 0.145645 3 6 0 2.347384 0.538602 -0.671930 4 6 0 2.286029 -0.866091 -0.653527 5 6 0 1.347510 -1.475805 0.156552 6 6 0 0.843425 -0.829599 1.403815 7 1 0 1.368205 2.343147 0.028975 8 1 0 1.901586 0.909431 2.178208 9 1 0 0.136781 1.155600 1.883952 10 1 0 2.863237 -1.447398 -1.387084 11 1 0 1.173794 -2.562375 0.082502 12 1 0 -0.252227 -1.030450 1.426646 13 1 0 1.335408 -1.307483 2.293773 14 1 0 2.956726 1.050387 -1.430950 15 6 0 -0.384054 -0.787517 -1.013041 16 6 0 -0.197919 0.601000 -1.113355 17 1 0 -0.061314 -1.495982 -1.781616 18 1 0 0.265845 1.120878 -1.956947 19 6 0 -1.618015 -1.013737 -0.220929 20 6 0 -1.243633 1.245562 -0.280964 21 8 0 -1.514508 2.381578 0.066420 22 8 0 -2.295597 -1.969054 0.133839 23 8 0 -2.099980 0.237282 0.227117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378152 0.8638865 0.6652694 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1532848789 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.439557239092E-01 A.U. after 15 cycles Convg = 0.7838D-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 0.002070710 -0.003400510 0.003612957 2 6 -0.000718412 -0.006466337 -0.001170198 3 6 0.001984742 -0.000103690 -0.002416748 4 6 0.001082154 -0.001274093 0.000541940 5 6 0.000079886 -0.011412783 0.000351450 6 6 -0.009230732 -0.000690011 -0.003720013 7 1 0.000480577 -0.000037302 0.000632899 8 1 0.000880204 0.000459666 0.000455512 9 1 -0.007113736 0.001744065 -0.001420939 10 1 -0.000042224 -0.000266236 -0.000033392 11 1 0.000350221 0.000636783 -0.000221907 12 1 0.013337024 -0.007299895 0.000879561 13 1 0.000419505 0.001690224 0.000875949 14 1 -0.000164529 0.000336561 0.000128212 15 6 -0.014994366 0.018324204 -0.002585089 16 6 0.002840401 0.009032943 0.005366876 17 1 0.002434079 -0.001767005 0.002608825 18 1 0.001479284 -0.001037863 -0.001158416 19 6 0.012191907 -0.000855345 0.000363457 20 6 0.007850780 0.000455439 0.007136247 21 8 -0.000978921 0.001951692 -0.004047067 22 8 -0.009007811 -0.000457336 -0.002552534 23 8 -0.005230743 0.000436829 -0.003627582 ------------------------------------------------------------------- Cartesian Forces: Max 0.018324204 RMS 0.005003820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011217644 RMS 0.002138979 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -5.88D-03 DEPred=-6.20D-03 R= 9.47D-01 SS= 1.41D+00 RLast= 5.32D-01 DXNew= 5.0218D+00 1.5960D+00 Trust test= 9.47D-01 RLast= 5.32D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01151 0.01578 0.01719 0.02049 0.02141 Eigenvalues --- 0.02280 0.02403 0.02477 0.02531 0.02661 Eigenvalues --- 0.02704 0.03049 0.03195 0.03361 0.04154 Eigenvalues --- 0.04691 0.05241 0.05643 0.06537 0.06901 Eigenvalues --- 0.08770 0.09304 0.10370 0.11442 0.12701 Eigenvalues --- 0.14000 0.15097 0.15297 0.15750 0.15851 Eigenvalues --- 0.16476 0.17294 0.17646 0.20340 0.20434 Eigenvalues --- 0.20903 0.21885 0.26009 0.29024 0.30383 Eigenvalues --- 0.31059 0.31116 0.31936 0.33282 0.33646 Eigenvalues --- 0.33693 0.33713 0.33863 0.34722 0.34778 Eigenvalues --- 0.35680 0.37444 0.38791 0.41014 0.44299 Eigenvalues --- 0.46129 0.52941 0.56896 0.57578 1.01590 Eigenvalues --- 1.630621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.87575758D-03 EMin= 1.15095535D-02 Quartic linear search produced a step of 0.17925. Iteration 1 RMS(Cart)= 0.02857996 RMS(Int)= 0.00071592 Iteration 2 RMS(Cart)= 0.00073379 RMS(Int)= 0.00036291 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00036291 Iteration 1 RMS(Cart)= 0.00005316 RMS(Int)= 0.00002191 Iteration 2 RMS(Cart)= 0.00001647 RMS(Int)= 0.00002417 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00002573 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00002630 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81418 -0.00252 0.00388 -0.00295 0.00105 2.81523 R2 2.88376 -0.00324 0.00240 -0.00639 -0.00322 2.88054 R3 2.13180 -0.00065 0.00039 -0.00059 -0.00021 2.13160 R4 2.13498 -0.00231 -0.00072 -0.00700 -0.00783 2.12715 R5 2.62074 -0.00267 0.00098 -0.00269 -0.00177 2.61897 R6 2.08381 -0.00060 0.00042 -0.00107 -0.00065 2.08316 R7 4.15740 0.00730 0.00000 0.00000 0.00000 4.15740 R8 2.65724 0.00000 0.00017 0.00114 0.00120 2.65845 R9 2.07813 0.00016 -0.00009 0.00065 0.00056 2.07868 R10 2.61083 -0.00125 0.00112 0.00232 0.00339 2.61422 R11 2.07801 0.00004 -0.00035 0.00006 -0.00029 2.07771 R12 2.82028 -0.00258 0.00022 -0.00585 -0.00562 2.81467 R13 2.08410 -0.00028 0.00041 -0.00031 0.00010 2.08420 R14 4.15740 0.01122 0.00000 0.00000 0.00000 4.15740 R15 2.10543 0.00362 0.00565 0.01013 0.01680 2.12222 R16 2.12327 -0.00134 0.00033 -0.00262 -0.00229 2.12098 R17 4.85498 0.00113 0.03136 0.06744 0.09770 4.95268 R18 4.63983 0.00866 0.04343 0.13287 0.17664 4.81648 R19 4.04426 0.00102 0.03102 0.06155 0.09347 4.13773 R20 2.65417 -0.00123 -0.00182 -0.00225 -0.00443 2.64974 R21 2.06732 -0.00001 0.00179 0.00217 0.00396 2.07128 R22 2.80373 0.00275 -0.00852 0.00471 -0.00413 2.79960 R23 2.06750 -0.00117 -0.00034 -0.00418 -0.00452 2.06298 R24 2.80410 0.00009 0.00268 0.00443 0.00705 2.81115 R25 2.31259 -0.00742 0.00047 -0.00401 -0.00354 2.30904 R26 2.67120 0.00088 0.00392 0.00830 0.01205 2.68325 R27 2.30251 0.00379 -0.00063 0.00352 0.00290 2.30540 R28 2.67789 -0.00509 -0.00192 -0.01444 -0.01663 2.66126 A1 1.97409 -0.00012 0.00109 0.00043 0.00140 1.97549 A2 1.85217 0.00034 -0.00066 0.00298 0.00241 1.85458 A3 1.98459 -0.00125 -0.00068 -0.01698 -0.01804 1.96656 A4 1.90897 0.00026 -0.00469 -0.00685 -0.01155 1.89742 A5 1.88502 0.00061 0.00657 0.02929 0.03618 1.92120 A6 1.85417 0.00021 -0.00224 -0.01060 -0.01302 1.84115 A7 2.08786 0.00039 -0.00216 -0.00374 -0.00588 2.08198 A8 2.03134 -0.00058 0.00170 -0.00033 0.00137 2.03271 A9 2.10876 0.00006 -0.00006 0.00167 0.00154 2.11030 A10 2.07097 -0.00052 0.00017 -0.00449 -0.00437 2.06661 A11 2.10836 0.00037 -0.00048 0.00137 0.00089 2.10925 A12 2.09222 0.00011 0.00068 0.00206 0.00277 2.09499 A13 2.06936 -0.00061 0.00000 -0.00227 -0.00232 2.06705 A14 2.09031 0.00025 -0.00010 0.00002 -0.00006 2.09024 A15 2.11113 0.00030 0.00005 0.00094 0.00100 2.11212 A16 2.12748 -0.00024 0.00039 -0.00487 -0.00441 2.12307 A17 2.09720 0.00040 -0.00086 0.00317 0.00224 2.09944 A18 2.01474 -0.00022 0.00047 0.00003 0.00048 2.01522 A19 1.98953 0.00044 -0.00194 -0.00174 -0.00405 1.98549 A20 1.89824 -0.00007 0.00229 0.01981 0.02257 1.92081 A21 1.90686 0.00140 -0.00396 0.00261 -0.00173 1.90513 A22 1.84546 0.00042 0.01270 0.00573 0.01792 1.86338 A23 1.90699 -0.00085 -0.00054 -0.00322 -0.00367 1.90332 A24 1.91526 -0.00148 -0.00809 -0.02435 -0.03244 1.88283 A25 1.70846 0.00504 -0.01379 0.00970 -0.00493 1.70352 A26 1.58540 -0.00072 -0.01649 -0.04667 -0.06249 1.52291 A27 2.22737 -0.00112 -0.02550 -0.06331 -0.08742 2.13995 A28 1.73318 0.00011 0.00029 0.01326 0.01335 1.74653 A29 2.23721 -0.00154 -0.00413 -0.02386 -0.02845 2.20876 A30 2.15430 0.00356 0.00259 0.02598 0.02884 2.18314 A31 1.87453 -0.00276 0.00769 -0.00549 0.00243 1.87696 A32 2.11964 -0.00055 -0.00674 -0.01651 -0.02387 2.09578 A33 2.19076 0.00044 0.00119 0.01270 0.01411 2.20487 A34 1.87127 0.00167 -0.00551 0.00225 -0.00369 1.86758 A35 2.12333 -0.00175 0.00304 -0.00258 0.00035 2.12369 A36 1.69519 -0.00232 -0.00475 -0.00823 -0.01276 1.68243 A37 1.55129 0.00082 -0.00289 -0.00282 -0.00550 1.54579 A38 2.39543 -0.00429 0.00864 -0.01404 -0.00565 2.38978 A39 1.89427 0.00050 -0.00277 0.00166 -0.00109 1.89317 A40 1.99348 0.00379 -0.00583 0.01252 0.00643 1.99991 A41 1.64972 -0.00208 0.00237 -0.02033 -0.01833 1.63139 A42 1.48253 0.00191 -0.00446 0.00760 0.00361 1.48614 A43 1.56845 0.00034 -0.00406 0.01384 0.00882 1.57727 A44 2.37691 -0.00300 -0.00218 -0.01421 -0.01672 2.36019 A45 1.89434 0.00056 0.00218 0.00346 0.00587 1.90021 A46 2.01177 0.00244 0.00000 0.01071 0.01065 2.02242 A47 1.88601 0.00005 -0.00044 -0.00197 -0.00283 1.88319 D1 -0.65980 -0.00093 -0.00141 -0.01430 -0.01577 -0.67557 D2 2.82956 -0.00056 0.00018 -0.00741 -0.00727 2.82230 D3 1.43321 -0.00046 -0.00701 -0.02052 -0.02760 1.40560 D4 -1.36061 -0.00009 -0.00542 -0.01363 -0.01910 -1.37972 D5 -2.81823 -0.00066 -0.01056 -0.04073 -0.05140 -2.86963 D6 0.67114 -0.00029 -0.00897 -0.03384 -0.04290 0.62823 D7 0.20788 0.00007 -0.00105 -0.00444 -0.00527 0.20262 D8 -1.84622 -0.00068 -0.01719 -0.02406 -0.04115 -1.88737 D9 2.34669 0.00032 -0.00628 -0.00788 -0.01410 2.33259 D10 -1.85229 -0.00046 0.00228 -0.00385 -0.00144 -1.85373 D11 2.37679 -0.00121 -0.01386 -0.02348 -0.03732 2.33947 D12 0.28652 -0.00020 -0.00294 -0.00730 -0.01027 0.27625 D13 2.42010 -0.00117 0.00371 -0.00359 0.00066 2.42076 D14 0.36600 -0.00192 -0.01242 -0.02322 -0.03522 0.33078 D15 -1.72427 -0.00092 -0.00151 -0.00704 -0.00817 -1.73245 D16 0.75744 0.00018 0.00652 0.02990 0.03595 0.79339 D17 -1.44865 0.00076 0.00059 0.01868 0.01892 -1.42973 D18 2.78802 0.00004 0.00388 0.01761 0.02140 2.80942 D19 0.56153 0.00053 0.00141 0.01313 0.01441 0.57594 D20 -2.74359 0.00027 0.00397 0.00591 0.00983 -2.73376 D21 -2.94353 0.00002 0.00006 0.00546 0.00540 -2.93813 D22 0.03454 -0.00025 0.00262 -0.00176 0.00082 0.03536 D23 0.02492 0.00031 0.00064 0.00523 0.00587 0.03078 D24 2.99969 -0.00010 0.00036 -0.00345 -0.00302 2.99667 D25 -2.95470 0.00055 -0.00178 0.01244 0.01058 -2.94412 D26 0.02007 0.00014 -0.00206 0.00376 0.00170 0.02176 D27 -0.48543 -0.00075 -0.00464 -0.02476 -0.02929 -0.51472 D28 2.98400 -0.00050 -0.00472 -0.01870 -0.02331 2.96069 D29 2.82505 -0.00033 -0.00435 -0.01587 -0.02018 2.80487 D30 0.01130 -0.00008 -0.00442 -0.00981 -0.01420 -0.00290 D31 0.34096 0.00067 0.00430 0.02347 0.02741 0.36837 D32 2.42518 0.00112 0.01420 0.05080 0.06541 2.49059 D33 -1.79778 -0.00082 0.01133 0.02372 0.03517 -1.76261 D34 -3.11403 0.00055 0.00413 0.01830 0.02207 -3.09196 D35 -1.02981 0.00099 0.01404 0.04563 0.06007 -0.96974 D36 1.03042 -0.00094 0.01116 0.01855 0.02983 1.06025 D37 1.50598 -0.00193 0.00895 -0.01643 -0.00660 1.49938 D38 1.45760 -0.00150 0.00677 -0.00564 0.00176 1.45935 D39 -0.63747 -0.00266 0.00317 -0.02870 -0.02581 -0.66329 D40 -0.68585 -0.00223 0.00099 -0.01791 -0.01746 -0.70331 D41 -2.69217 -0.00114 0.00054 -0.01573 -0.01472 -2.70689 D42 -2.74055 -0.00071 -0.00164 -0.00494 -0.00636 -2.74691 D43 0.01945 -0.00326 0.00013 -0.07278 -0.07315 -0.05369 D44 -2.35469 -0.00038 0.00251 -0.05960 -0.05737 -2.41206 D45 1.91464 -0.00272 0.00207 -0.06865 -0.06708 1.84757 D46 -1.24869 -0.00376 0.01306 -0.02365 -0.01082 -1.25950 D47 1.31772 0.00114 0.01238 0.01413 0.02563 1.34334 D48 2.47030 -0.00476 0.01388 -0.02807 -0.01419 2.45611 D49 -1.81849 -0.00091 0.00730 -0.01610 -0.00875 -1.82724 D50 2.62023 0.00158 -0.00594 -0.01167 -0.01741 2.60282 D51 -0.98081 0.00196 -0.00830 0.01419 0.00626 -0.97456 D52 0.01660 -0.00080 -0.00240 -0.02501 -0.02754 -0.01094 D53 2.69874 -0.00042 -0.00476 0.00085 -0.00387 2.69487 D54 -2.59350 -0.00078 -0.00635 -0.02525 -0.03217 -2.62567 D55 0.08864 -0.00040 -0.00871 0.00060 -0.00850 0.08014 D56 3.07231 -0.00073 0.00213 -0.03882 -0.03655 3.03576 D57 -0.07514 0.00069 0.00496 -0.00578 -0.00042 -0.07555 D58 0.44945 -0.00225 -0.00537 -0.05462 -0.05975 0.38970 D59 -2.69800 -0.00082 -0.00254 -0.02158 -0.02362 -2.72161 D60 1.52149 -0.00047 0.00650 0.01235 0.01796 1.53945 D61 3.04698 0.00004 0.00244 0.00174 0.00411 3.05109 D62 -0.07334 -0.00018 0.00982 0.00426 0.01440 -0.05894 D63 -2.05799 0.00054 0.00382 0.04181 0.04476 -2.01323 D64 -0.53250 0.00104 -0.00025 0.03119 0.03091 -0.50159 D65 2.63036 0.00083 0.00713 0.03371 0.04120 2.67156 D66 1.46748 0.00242 0.00989 0.04304 0.05273 1.52022 D67 0.02869 -0.00065 0.00063 0.00872 0.00932 0.03801 D68 -3.11726 0.00039 0.00293 0.03322 0.03642 -3.08084 D69 -1.62724 0.00249 -0.00729 0.00848 0.00166 -1.62558 D70 0.02602 0.00043 -0.00605 -0.00822 -0.01454 0.01148 D71 -3.09929 0.00034 -0.00044 -0.00597 -0.00612 -3.10541 Item Value Threshold Converged? Maximum Force 0.007693 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.118465 0.001800 NO RMS Displacement 0.028720 0.001200 NO Predicted change in Energy=-2.274465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607103 -1.428838 -1.184149 2 6 0 -0.639282 -0.695206 -1.541464 3 6 0 -1.813182 -0.982393 -0.863082 4 6 0 -1.729783 -1.354251 0.491105 5 6 0 -0.483791 -1.379796 1.091614 6 6 0 0.752687 -1.670684 0.313803 7 1 0 -0.661634 -0.219854 -2.535817 8 1 0 0.547616 -2.426210 -1.707672 9 1 0 1.533499 -0.932494 -1.587259 10 1 0 -2.648187 -1.453669 1.087347 11 1 0 -0.395364 -1.498376 2.184561 12 1 0 1.561225 -1.013719 0.733166 13 1 0 1.051842 -2.738483 0.487111 14 1 0 -2.792862 -0.772163 -1.316969 15 6 0 -0.211537 0.800546 0.982135 16 6 0 -0.398188 1.147232 -0.363630 17 1 0 -0.981259 0.858699 1.760290 18 1 0 -1.323880 1.507847 -0.816197 19 6 0 1.206491 1.065985 1.319090 20 6 0 0.934944 1.525968 -0.904236 21 8 0 1.370032 1.827313 -2.003421 22 8 0 1.904465 1.045855 2.321812 23 8 0 1.880251 1.476161 0.138432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489754 0.000000 3 C 2.481970 1.385900 0.000000 4 C 2.876295 2.398931 1.406790 0.000000 5 C 2.524193 2.725059 2.397092 1.383387 0.000000 6 C 1.524317 2.516178 2.905596 2.508829 1.489458 7 H 2.213221 1.102360 2.169233 3.404418 3.812526 8 H 1.127992 2.105404 2.893321 3.342195 3.161454 9 H 1.125640 2.186179 3.424499 3.891849 3.383179 10 H 3.969536 3.394350 2.173363 1.099479 2.165660 11 H 3.515392 3.819403 3.400673 2.160842 1.102911 12 H 2.181460 3.180821 3.733043 3.317422 2.108219 13 H 2.169348 3.339161 3.621496 3.107016 2.137668 14 H 3.465346 2.166617 1.099992 2.176717 3.391504 15 C 3.214516 2.964590 3.024726 2.681293 2.200000 16 C 2.884441 2.200000 2.605180 2.959922 2.917351 17 H 4.052831 3.665127 3.311163 2.658621 2.388611 18 H 3.533866 2.418292 2.538289 3.172602 3.561457 19 C 3.584635 3.832941 4.251605 3.894201 2.981718 20 C 2.986087 2.796045 3.720990 4.164542 3.799960 21 O 3.443224 3.257890 4.396324 5.094493 4.827158 22 O 4.483192 4.942352 5.298890 4.724378 3.619521 23 O 3.436444 3.726249 4.548512 4.600865 3.828021 6 7 8 9 10 6 C 0.000000 7 H 3.496505 0.000000 8 H 2.167772 2.648796 0.000000 9 H 2.183719 2.495241 1.793782 0.000000 10 H 3.494482 4.312309 4.355586 4.991156 0.000000 11 H 2.201692 4.897702 4.110908 4.274033 2.506210 12 H 1.123032 4.032068 2.996702 2.322011 4.247134 13 H 1.122374 4.291571 2.273506 2.792239 3.962479 14 H 4.004706 2.516499 3.747975 4.337760 2.503221 15 C 2.735575 3.690500 4.268880 3.556735 3.321117 16 C 3.118346 2.580063 3.933254 3.090946 3.732628 17 H 3.390674 4.440943 5.015461 4.553951 2.928915 18 H 3.961325 2.525988 4.446801 3.835938 3.761362 19 C 2.950575 4.472536 4.668065 3.542275 4.610954 20 C 3.425700 2.873850 4.051573 2.620844 5.067886 21 O 4.241064 2.932917 4.342383 2.795791 6.038524 22 O 3.569072 5.637680 5.489354 4.396852 5.338366 23 O 3.347355 4.060696 4.518021 2.983264 5.476412 11 12 13 14 15 11 H 0.000000 12 H 2.483884 0.000000 13 H 2.552177 1.815165 0.000000 14 H 4.305356 4.818659 4.680050 0.000000 15 C 2.600897 2.548770 3.790237 3.797701 0.000000 16 C 3.673218 3.116404 4.233808 3.213626 1.402182 17 H 2.465579 3.320415 4.323679 3.925702 1.096075 18 H 4.347881 4.133117 5.037260 2.758102 2.229705 19 C 3.144985 2.189591 3.897445 5.130537 1.481485 20 C 4.522947 3.085988 4.487210 4.398670 2.323586 21 O 5.631698 3.949294 5.210613 4.955621 3.531169 22 O 3.432370 2.623633 4.291189 6.213758 2.516420 23 O 4.267662 2.579726 4.309415 5.386198 2.354542 16 17 18 19 20 16 C 0.000000 17 H 2.221320 0.000000 18 H 1.091680 2.679005 0.000000 19 C 2.326616 2.241400 3.340280 0.000000 20 C 1.487594 3.349147 2.260613 2.286591 0.000000 21 O 2.505599 4.542280 2.961203 3.412542 1.219967 22 O 3.538938 2.945800 4.525787 1.221894 3.402625 23 O 2.356172 3.346629 3.343468 1.419912 1.408276 21 22 23 21 O 0.000000 22 O 4.427633 0.000000 23 O 2.229611 2.225511 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078131 0.702923 1.449971 2 6 0 1.456630 1.278282 0.128962 3 6 0 2.330500 0.580107 -0.689343 4 6 0 2.295869 -0.825954 -0.660176 5 6 0 1.366233 -1.445143 0.155999 6 6 0 0.882441 -0.808317 1.412535 7 1 0 1.310892 2.364032 0.006058 8 1 0 1.927608 0.940549 2.153027 9 1 0 0.171315 1.199059 1.895617 10 1 0 2.877931 -1.401579 -1.394148 11 1 0 1.193965 -2.531742 0.078291 12 1 0 -0.208840 -1.057672 1.502698 13 1 0 1.414765 -1.270367 2.285957 14 1 0 2.921877 1.100464 -1.457121 15 6 0 -0.359800 -0.761191 -1.024263 16 6 0 -0.239101 0.632825 -1.115178 17 1 0 -0.023710 -1.473689 -1.786346 18 1 0 0.207904 1.190851 -1.940138 19 6 0 -1.566175 -1.053132 -0.215420 20 6 0 -1.310757 1.218589 -0.265842 21 8 0 -1.620982 2.345971 0.082137 22 8 0 -2.203280 -2.043105 0.111805 23 8 0 -2.100429 0.175403 0.255139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2307131 0.8636753 0.6648061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7796694563 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.469404908721E-01 A.U. after 15 cycles Convg = 0.5708D-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 0.000628369 -0.002774264 0.001712308 2 6 -0.000323066 -0.006874331 -0.002991600 3 6 0.000840275 0.000107159 -0.000981297 4 6 0.001600985 -0.000105403 0.000263863 5 6 -0.001897823 -0.010524331 0.000215742 6 6 -0.002226270 0.003062585 -0.001530036 7 1 0.000453785 -0.000453846 0.000166193 8 1 0.000115900 -0.000112492 -0.000152334 9 1 -0.003871603 0.002930402 0.001468755 10 1 0.000002482 -0.000210627 0.000077562 11 1 0.000056924 0.000420118 -0.000261338 12 1 0.006778086 -0.006619777 -0.002259358 13 1 0.000038872 -0.000310545 0.000617185 14 1 0.000014362 0.000139854 0.000466710 15 6 -0.013253060 0.016098869 0.001722252 16 6 0.003751032 0.005445500 0.005715234 17 1 0.001586330 -0.001114085 -0.000243811 18 1 0.000375493 0.000182913 -0.000891530 19 6 0.012006314 0.002783839 -0.002969329 20 6 0.003257778 -0.001920946 0.000881910 21 8 -0.000861305 0.001849240 -0.001755366 22 8 -0.005805433 -0.001480125 -0.002109632 23 8 -0.003268427 -0.000519707 0.002837918 ------------------------------------------------------------------- Cartesian Forces: Max 0.016098869 RMS 0.003967624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009258199 RMS 0.001576086 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.98D-03 DEPred=-2.27D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0218D+00 1.0776D+00 Trust test= 1.31D+00 RLast= 3.59D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01036 0.01574 0.01709 0.02062 0.02087 Eigenvalues --- 0.02282 0.02414 0.02484 0.02526 0.02653 Eigenvalues --- 0.02737 0.03043 0.03088 0.03523 0.04065 Eigenvalues --- 0.04712 0.05090 0.05673 0.06542 0.06885 Eigenvalues --- 0.08712 0.09208 0.10088 0.11379 0.12897 Eigenvalues --- 0.13598 0.15058 0.15309 0.15730 0.15838 Eigenvalues --- 0.15911 0.17146 0.17818 0.19636 0.20376 Eigenvalues --- 0.20807 0.21435 0.25908 0.28746 0.30072 Eigenvalues --- 0.30959 0.31097 0.31990 0.33221 0.33650 Eigenvalues --- 0.33694 0.33717 0.33826 0.34576 0.34898 Eigenvalues --- 0.35377 0.37776 0.39573 0.41314 0.44594 Eigenvalues --- 0.45896 0.52932 0.56954 0.57354 1.01290 Eigenvalues --- 1.618201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19020827D-03 EMin= 1.03611676D-02 Quartic linear search produced a step of 0.83505. Iteration 1 RMS(Cart)= 0.02936020 RMS(Int)= 0.00158545 Iteration 2 RMS(Cart)= 0.00256945 RMS(Int)= 0.00053700 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00053700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053700 Iteration 1 RMS(Cart)= 0.00004261 RMS(Int)= 0.00001806 Iteration 2 RMS(Cart)= 0.00001369 RMS(Int)= 0.00001994 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00002125 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00002173 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81523 -0.00202 0.00087 -0.00178 -0.00100 2.81422 R2 2.88054 -0.00285 -0.00268 -0.00786 -0.00938 2.87116 R3 2.13160 0.00016 -0.00017 0.00218 0.00200 2.13360 R4 2.12715 -0.00144 -0.00654 -0.00238 -0.00907 2.11808 R5 2.61897 -0.00118 -0.00148 0.00048 -0.00119 2.61778 R6 2.08316 -0.00035 -0.00055 -0.00064 -0.00119 2.08197 R7 4.15740 0.00762 0.00000 0.00000 0.00000 4.15740 R8 2.65845 -0.00030 0.00101 -0.00145 -0.00052 2.65792 R9 2.07868 -0.00018 0.00047 -0.00110 -0.00063 2.07805 R10 2.61422 -0.00174 0.00283 -0.00449 -0.00154 2.61268 R11 2.07771 0.00006 -0.00024 0.00013 -0.00011 2.07760 R12 2.81467 -0.00088 -0.00469 0.00066 -0.00388 2.81079 R13 2.08420 -0.00030 0.00008 -0.00095 -0.00087 2.08333 R14 4.15740 0.00926 0.00000 0.00000 0.00000 4.15740 R15 2.12222 -0.00002 0.01403 -0.01098 0.00411 2.12633 R16 2.12098 0.00040 -0.00191 0.00464 0.00273 2.12371 R17 4.95268 -0.00056 0.08159 0.01476 0.09532 5.04800 R18 4.81648 0.00669 0.14751 0.07285 0.22057 5.03705 R19 4.13773 0.00132 0.07805 0.02604 0.10473 4.24245 R20 2.64974 -0.00117 -0.00370 -0.00218 -0.00655 2.64319 R21 2.07128 -0.00135 0.00331 -0.00627 -0.00296 2.06832 R22 2.79960 0.00386 -0.00345 0.01352 0.00976 2.80936 R23 2.06298 0.00011 -0.00378 0.00329 -0.00049 2.06249 R24 2.81115 0.00008 0.00589 -0.00281 0.00312 2.81426 R25 2.30904 -0.00502 -0.00296 -0.00258 -0.00553 2.30351 R26 2.68325 -0.00335 0.01006 -0.01188 -0.00200 2.68125 R27 2.30540 0.00173 0.00242 0.00048 0.00289 2.30830 R28 2.66126 -0.00090 -0.01389 0.00415 -0.01009 2.65116 A1 1.97549 0.00041 0.00117 0.00011 0.00155 1.97704 A2 1.85458 -0.00018 0.00201 0.00103 0.00292 1.85750 A3 1.96656 -0.00066 -0.01506 -0.00409 -0.01958 1.94698 A4 1.89742 0.00031 -0.00965 0.00353 -0.00621 1.89121 A5 1.92120 -0.00040 0.03022 -0.00474 0.02570 1.94690 A6 1.84115 0.00058 -0.01087 0.00515 -0.00579 1.83536 A7 2.08198 -0.00002 -0.00491 0.00051 -0.00441 2.07757 A8 2.03271 -0.00050 0.00114 -0.00417 -0.00301 2.02971 A9 2.11030 0.00046 0.00128 0.00325 0.00449 2.11479 A10 2.06661 -0.00040 -0.00365 -0.00017 -0.00398 2.06262 A11 2.10925 0.00056 0.00074 0.00321 0.00401 2.11325 A12 2.09499 -0.00017 0.00231 -0.00320 -0.00079 2.09420 A13 2.06705 -0.00011 -0.00194 0.00047 -0.00129 2.06575 A14 2.09024 0.00015 -0.00005 0.00161 0.00149 2.09173 A15 2.11212 -0.00005 0.00083 -0.00133 -0.00059 2.11154 A16 2.12307 -0.00009 -0.00368 -0.00054 -0.00419 2.11888 A17 2.09944 0.00009 0.00187 -0.00008 0.00167 2.10111 A18 2.01522 0.00002 0.00040 0.00217 0.00261 2.01783 A19 1.98549 -0.00001 -0.00338 0.00209 -0.00209 1.98340 A20 1.92081 -0.00007 0.01884 0.00327 0.02328 1.94409 A21 1.90513 0.00066 -0.00144 -0.00157 -0.00352 1.90161 A22 1.86338 0.00072 0.01496 0.00728 0.02106 1.88443 A23 1.90332 -0.00063 -0.00306 -0.00709 -0.00957 1.89376 A24 1.88283 -0.00074 -0.02709 -0.00427 -0.03147 1.85136 A25 1.70352 0.00322 -0.00412 0.00157 -0.00417 1.69935 A26 1.52291 0.00050 -0.05218 -0.01423 -0.06554 1.45736 A27 2.13995 0.00056 -0.07300 -0.02041 -0.09187 2.04808 A28 1.74653 -0.00104 0.01115 -0.01712 -0.00614 1.74039 A29 2.20876 -0.00021 -0.02376 -0.00114 -0.02558 2.18318 A30 2.18314 0.00216 0.02408 0.01247 0.03704 2.22018 A31 1.87696 -0.00239 0.00203 -0.00519 -0.00330 1.87366 A32 2.09578 0.00068 -0.01993 0.00753 -0.01366 2.08212 A33 2.20487 0.00010 0.01178 0.00027 0.01234 2.21720 A34 1.86758 0.00124 -0.00308 0.00370 0.00021 1.86779 A35 2.12369 -0.00133 0.00030 -0.01044 -0.01019 2.11350 A36 1.68243 -0.00122 -0.01066 -0.02111 -0.03078 1.65165 A37 1.54579 0.00037 -0.00459 0.00146 -0.00305 1.54274 A38 2.38978 -0.00348 -0.00472 -0.01234 -0.01751 2.37226 A39 1.89317 0.00116 -0.00091 0.00359 0.00284 1.89602 A40 1.99991 0.00231 0.00537 0.00882 0.01382 2.01373 A41 1.63139 -0.00047 -0.01530 -0.00280 -0.01838 1.61301 A42 1.48614 0.00108 0.00301 0.02085 0.02456 1.51070 A43 1.57727 -0.00035 0.00737 -0.00100 0.00494 1.58221 A44 2.36019 -0.00129 -0.01396 -0.00559 -0.01990 2.34029 A45 1.90021 -0.00008 0.00490 0.00056 0.00570 1.90590 A46 2.02242 0.00139 0.00889 0.00561 0.01448 2.03690 A47 1.88319 0.00016 -0.00236 -0.00012 -0.00306 1.88012 D1 -0.67557 -0.00050 -0.01316 0.00275 -0.01030 -0.68587 D2 2.82230 -0.00043 -0.00607 0.00331 -0.00280 2.81950 D3 1.40560 0.00000 -0.02305 0.00782 -0.01514 1.39046 D4 -1.37972 0.00007 -0.01595 0.00838 -0.00764 -1.38735 D5 -2.86963 0.00025 -0.04292 0.01251 -0.03031 -2.89994 D6 0.62823 0.00032 -0.03582 0.01306 -0.02281 0.60543 D7 0.20262 0.00035 -0.00440 0.00011 -0.00429 0.19832 D8 -1.88737 -0.00052 -0.03436 -0.01298 -0.04741 -1.93478 D9 2.33259 0.00003 -0.01177 -0.00876 -0.02055 2.31204 D10 -1.85373 0.00012 -0.00120 -0.00358 -0.00476 -1.85849 D11 2.33947 -0.00075 -0.03116 -0.01667 -0.04787 2.29160 D12 0.27625 -0.00021 -0.00858 -0.01245 -0.02101 0.25523 D13 2.42076 -0.00054 0.00055 -0.00914 -0.00833 2.41244 D14 0.33078 -0.00141 -0.02941 -0.02222 -0.05144 0.27934 D15 -1.73245 -0.00086 -0.00683 -0.01801 -0.02458 -1.75703 D16 0.79339 0.00025 0.03002 -0.00288 0.02681 0.82020 D17 -1.42973 0.00054 0.01580 0.00398 0.01955 -1.41018 D18 2.80942 0.00005 0.01787 -0.00065 0.01725 2.82667 D19 0.57594 0.00009 0.01204 -0.00312 0.00869 0.58463 D20 -2.73376 -0.00001 0.00821 -0.00456 0.00350 -2.73026 D21 -2.93813 -0.00019 0.00451 -0.00528 -0.00087 -2.93900 D22 0.03536 -0.00028 0.00069 -0.00671 -0.00606 0.02930 D23 0.03078 0.00016 0.00490 0.00089 0.00565 0.03644 D24 2.99667 0.00006 -0.00252 0.00554 0.00311 2.99978 D25 -2.94412 0.00018 0.00884 0.00168 0.01031 -2.93381 D26 0.02176 0.00008 0.00142 0.00633 0.00777 0.02953 D27 -0.51472 -0.00012 -0.02446 0.00242 -0.02182 -0.53654 D28 2.96069 -0.00021 -0.01947 -0.00352 -0.02265 2.93804 D29 2.80487 -0.00005 -0.01685 -0.00260 -0.01946 2.78541 D30 -0.00290 -0.00014 -0.01186 -0.00854 -0.02029 -0.02320 D31 0.36837 0.00002 0.02289 -0.00226 0.02031 0.38867 D32 2.49059 0.00044 0.05462 0.00827 0.06385 2.55444 D33 -1.76261 -0.00037 0.02937 0.00356 0.03317 -1.72944 D34 -3.09196 0.00011 0.01843 0.00304 0.02101 -3.07096 D35 -0.96974 0.00053 0.05016 0.01357 0.06455 -0.90519 D36 1.06025 -0.00027 0.02491 0.00885 0.03387 1.09412 D37 1.49938 -0.00065 -0.00551 0.01197 0.00838 1.50775 D38 1.45935 -0.00081 0.00147 0.01456 0.01691 1.47626 D39 -0.66329 -0.00107 -0.02156 0.00275 -0.01821 -0.68149 D40 -0.70331 -0.00123 -0.01458 0.00533 -0.00968 -0.71299 D41 -2.70689 -0.00033 -0.01229 0.00940 -0.00177 -2.70866 D42 -2.74691 -0.00050 -0.00531 0.01198 0.00676 -2.74015 D43 -0.05369 -0.00103 -0.06108 -0.00024 -0.06205 -0.11574 D44 -2.41206 0.00024 -0.04790 0.00519 -0.04305 -2.45510 D45 1.84757 -0.00115 -0.05601 0.00017 -0.05655 1.79101 D46 -1.25950 -0.00203 -0.00903 0.00098 -0.00877 -1.26828 D47 1.34334 0.00018 0.02140 -0.00549 0.01442 1.35776 D48 2.45611 -0.00311 -0.01185 -0.01494 -0.02662 2.42949 D49 -1.82724 -0.00078 -0.00731 -0.00640 -0.01350 -1.84074 D50 2.60282 0.00131 -0.01454 0.00858 -0.00585 2.59697 D51 -0.97456 0.00105 0.00523 -0.00925 -0.00351 -0.97806 D52 -0.01094 0.00013 -0.02300 0.02049 -0.00253 -0.01347 D53 2.69487 -0.00013 -0.00323 0.00266 -0.00019 2.69467 D54 -2.62567 -0.00069 -0.02686 -0.00895 -0.03641 -2.66208 D55 0.08014 -0.00095 -0.00710 -0.02679 -0.03407 0.04607 D56 3.03576 0.00053 -0.03052 0.03245 0.00224 3.03799 D57 -0.07555 0.00111 -0.00035 0.02878 0.02876 -0.04680 D58 0.38970 -0.00084 -0.04990 0.00272 -0.04635 0.34335 D59 -2.72161 -0.00026 -0.01972 -0.00095 -0.01983 -2.74144 D60 1.53945 -0.00024 0.01500 0.01369 0.02728 1.56673 D61 3.05109 0.00082 0.00343 0.04047 0.04365 3.09474 D62 -0.05894 0.00031 0.01202 0.01567 0.02807 -0.03088 D63 -2.01323 -0.00009 0.03738 -0.00012 0.03608 -1.97715 D64 -0.50159 0.00096 0.02581 0.02667 0.05245 -0.44914 D65 2.67156 0.00045 0.03440 0.00187 0.03687 2.70843 D66 1.52022 0.00085 0.04403 0.00143 0.04525 1.56546 D67 0.03801 -0.00081 0.00779 -0.01852 -0.01089 0.02713 D68 -3.08084 -0.00027 0.03041 -0.02088 0.01010 -3.07074 D69 -1.62558 0.00089 0.00139 0.00538 0.00748 -1.61810 D70 0.01148 0.00027 -0.01214 0.00209 -0.01010 0.00138 D71 -3.10541 -0.00008 -0.00511 -0.01712 -0.02196 -3.12737 Item Value Threshold Converged? Maximum Force 0.005919 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.120968 0.001800 NO RMS Displacement 0.030836 0.001200 NO Predicted change in Energy=-1.381885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604562 -1.441549 -1.185430 2 6 0 -0.637350 -0.696959 -1.533314 3 6 0 -1.806498 -0.981588 -0.846980 4 6 0 -1.709041 -1.349587 0.507035 5 6 0 -0.457698 -1.365845 1.094722 6 6 0 0.764575 -1.678287 0.306811 7 1 0 -0.660883 -0.225132 -2.528623 8 1 0 0.529875 -2.444468 -1.698592 9 1 0 1.513415 -0.954479 -1.624780 10 1 0 -2.620463 -1.450994 1.113461 11 1 0 -0.356508 -1.459493 2.188518 12 1 0 1.614086 -1.073489 0.729468 13 1 0 1.033975 -2.755720 0.478657 14 1 0 -2.790560 -0.768979 -1.289323 15 6 0 -0.247890 0.819938 0.959294 16 6 0 -0.400174 1.165976 -0.387358 17 1 0 -1.010443 0.860558 1.743393 18 1 0 -1.308940 1.521798 -0.875961 19 6 0 1.176738 1.048547 1.317484 20 6 0 0.946443 1.551356 -0.893275 21 8 0 1.379712 1.889620 -1.984106 22 8 0 1.840451 1.006419 2.339045 23 8 0 1.873822 1.471829 0.156424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489222 0.000000 3 C 2.477766 1.385272 0.000000 4 C 2.868040 2.395302 1.406512 0.000000 5 C 2.516590 2.717767 2.395229 1.382570 0.000000 6 C 1.519353 2.512858 2.902937 2.503379 1.487406 7 H 2.210246 1.101732 2.170849 3.402683 3.804095 8 H 1.129052 2.107965 2.885117 3.328107 3.152988 9 H 1.120838 2.168057 3.409917 3.883937 3.383815 10 H 3.960528 3.392157 2.173985 1.099421 2.164521 11 H 3.508205 3.809509 3.397810 2.160743 1.102451 12 H 2.195778 3.214174 3.767496 3.341987 2.123952 13 H 2.163476 3.328641 3.601825 3.082556 2.129878 14 H 3.462658 2.168187 1.099658 2.175705 3.388535 15 C 3.231228 2.943765 2.989546 2.654494 2.200001 16 C 2.906131 2.199999 2.607879 2.973403 2.934278 17 H 4.060289 3.647173 3.276772 2.627044 2.383940 18 H 3.541001 2.409571 2.552518 3.212103 3.598150 19 C 3.576666 3.803256 4.207856 3.838697 2.924088 20 C 3.026502 2.823645 3.741208 4.174677 3.799185 21 O 3.512182 3.310913 4.437210 5.122367 4.842862 22 O 4.465635 4.902669 5.234804 4.637447 3.529513 23 O 3.449545 3.723552 4.535508 4.573863 3.790618 6 7 8 9 10 6 C 0.000000 7 H 3.490455 0.000000 8 H 2.159573 2.651850 0.000000 9 H 2.194471 2.465046 1.786859 0.000000 10 H 3.487238 4.313638 4.338118 4.983316 0.000000 11 H 2.201254 4.885459 4.106759 4.277018 2.506254 12 H 1.125205 4.063293 2.991750 2.359402 4.268649 13 H 1.123820 4.280205 2.256414 2.810477 3.931946 14 H 4.001683 2.523323 3.741665 4.321012 2.503488 15 C 2.773435 3.664464 4.280843 3.595578 3.287857 16 C 3.150927 2.566742 3.952167 3.112774 3.745753 17 H 3.414702 4.421655 5.014283 4.583536 2.886563 18 H 3.992362 2.490589 4.448508 3.828624 3.809906 19 C 2.937169 4.448780 4.660074 3.575245 4.550611 20 C 3.450199 2.900650 4.097398 2.671285 5.075816 21 O 4.284467 2.988763 4.425840 2.869824 6.062675 22 O 3.534845 5.609598 5.470716 4.434408 5.238386 23 O 3.343094 4.063728 4.537032 3.031427 5.445861 11 12 13 14 15 11 H 0.000000 12 H 2.482149 0.000000 13 H 2.556809 1.797036 0.000000 14 H 4.300790 4.854806 4.658322 0.000000 15 C 2.592025 2.665490 3.828775 3.747814 0.000000 16 C 3.678332 3.212436 4.264559 3.204924 1.398715 17 H 2.451204 3.414196 4.342427 3.875767 1.094509 18 H 4.380211 4.225754 5.061759 2.759298 2.233069 19 C 3.065910 2.245010 3.898264 5.083139 1.486649 20 C 4.501148 3.157349 4.521147 4.416560 2.322372 21 O 5.625105 4.024727 5.269148 4.994201 3.529435 22 O 3.306056 2.639697 4.273774 6.145190 2.509912 23 O 4.206711 2.621924 4.322193 5.372883 2.360343 16 17 18 19 20 16 C 0.000000 17 H 2.237366 0.000000 18 H 1.091420 2.717969 0.000000 19 C 2.325280 2.236180 3.348696 0.000000 20 C 1.489244 3.355387 2.255643 2.278883 0.000000 21 O 2.498252 4.545994 2.931234 3.413078 1.221498 22 O 3.532582 2.916106 4.529961 1.218966 3.397662 23 O 2.358029 3.348299 3.346385 1.418856 1.402935 21 22 23 21 O 0.000000 22 O 4.436436 0.000000 23 O 2.236195 2.231940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089960 0.717893 1.455582 2 6 0 1.426316 1.306143 0.129456 3 6 0 2.300562 0.628456 -0.704457 4 6 0 2.287862 -0.777757 -0.678361 5 6 0 1.374837 -1.411097 0.144296 6 6 0 0.917716 -0.791165 1.416735 7 1 0 1.256658 2.389089 0.018743 8 1 0 1.954297 0.959630 2.140595 9 1 0 0.201111 1.221984 1.916147 10 1 0 2.869955 -1.344054 -1.419443 11 1 0 1.200924 -2.495930 0.053251 12 1 0 -0.155749 -1.086001 1.580538 13 1 0 1.498353 -1.246778 2.264230 14 1 0 2.869434 1.158652 -1.481968 15 6 0 -0.339388 -0.729997 -1.054681 16 6 0 -0.275425 0.666187 -1.109306 17 1 0 0.011676 -1.438722 -1.811260 18 1 0 0.146254 1.274053 -1.911730 19 6 0 -1.509579 -1.087562 -0.210332 20 6 0 -1.369979 1.186792 -0.243993 21 8 0 -1.730065 2.305084 0.090402 22 8 0 -2.083034 -2.117276 0.100659 23 8 0 -2.095676 0.107281 0.281597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223424 0.8681629 0.6681368 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7964491214 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.486208384873E-01 A.U. after 15 cycles Convg = 0.7365D-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 -0.000615004 -0.001995736 -0.001253091 2 6 -0.001904330 -0.008073046 -0.004690524 3 6 -0.000007442 0.000140831 -0.001579104 4 6 -0.000054302 -0.000516676 0.000550291 5 6 -0.001861392 -0.010024925 0.001326222 6 6 0.001784419 0.001332397 0.002027664 7 1 0.000013626 -0.000306129 -0.000221333 8 1 -0.000349916 0.000133245 -0.000321095 9 1 0.000053576 0.003774747 0.002602850 10 1 -0.000155293 0.000071834 0.000075998 11 1 0.000129585 -0.000130476 0.000087409 12 1 0.003208411 -0.003260013 -0.003562504 13 1 -0.000560936 -0.001145218 0.000304124 14 1 -0.000011758 0.000109447 0.000226605 15 6 -0.004504044 0.012844173 0.003268673 16 6 0.002579877 0.005694206 0.006076779 17 1 -0.000201846 0.000147288 -0.001479451 18 1 -0.000106200 0.000482040 -0.000199825 19 6 0.003731341 0.004866384 -0.004783452 20 6 -0.000338814 -0.001620428 -0.005655696 21 8 0.000132175 0.000647821 0.001596697 22 8 -0.000521640 -0.001968850 0.001258247 23 8 -0.000440092 -0.001202916 0.004344514 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844173 RMS 0.003117109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009908343 RMS 0.001354378 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.68D-03 DEPred=-1.38D-03 R= 1.22D+00 SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.0218D+00 1.1421D+00 Trust test= 1.22D+00 RLast= 3.81D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00913 0.01564 0.01721 0.02037 0.02084 Eigenvalues --- 0.02289 0.02423 0.02481 0.02538 0.02644 Eigenvalues --- 0.02685 0.03081 0.03142 0.03694 0.04056 Eigenvalues --- 0.04740 0.05059 0.05669 0.06652 0.06845 Eigenvalues --- 0.08547 0.09328 0.10245 0.11236 0.12933 Eigenvalues --- 0.13323 0.14997 0.15298 0.15602 0.15733 Eigenvalues --- 0.15845 0.17128 0.17883 0.19255 0.20351 Eigenvalues --- 0.20862 0.21377 0.25737 0.28918 0.30393 Eigenvalues --- 0.31033 0.31195 0.31999 0.33127 0.33649 Eigenvalues --- 0.33697 0.33717 0.33799 0.34500 0.34865 Eigenvalues --- 0.35308 0.37753 0.39561 0.41498 0.44651 Eigenvalues --- 0.46054 0.53034 0.56896 0.57415 1.01671 Eigenvalues --- 1.626361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.72783909D-04 EMin= 9.12629798D-03 Quartic linear search produced a step of 0.32145. Iteration 1 RMS(Cart)= 0.01757400 RMS(Int)= 0.00022819 Iteration 2 RMS(Cart)= 0.00027921 RMS(Int)= 0.00013281 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013281 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81422 0.00033 -0.00032 0.00289 0.00257 2.81679 R2 2.87116 0.00021 -0.00302 0.00290 0.00007 2.87123 R3 2.13360 0.00005 0.00064 -0.00045 0.00019 2.13379 R4 2.11808 0.00083 -0.00292 0.00490 0.00190 2.11998 R5 2.61778 -0.00034 -0.00038 -0.00065 -0.00105 2.61673 R6 2.08197 0.00007 -0.00038 0.00028 -0.00010 2.08188 R7 4.15740 0.00920 0.00000 0.00000 0.00000 4.15740 R8 2.65792 0.00114 -0.00017 0.00374 0.00354 2.66146 R9 2.07805 -0.00006 -0.00020 0.00000 -0.00020 2.07785 R10 2.61268 0.00064 -0.00050 0.00169 0.00119 2.61387 R11 2.07760 0.00016 -0.00004 0.00055 0.00051 2.07812 R12 2.81079 0.00111 -0.00125 0.00231 0.00109 2.81188 R13 2.08333 0.00011 -0.00028 0.00052 0.00024 2.08357 R14 4.15740 0.00991 0.00000 0.00000 0.00000 4.15740 R15 2.12633 0.00008 0.00132 -0.00048 0.00109 2.12742 R16 2.12371 0.00101 0.00088 0.00323 0.00411 2.12782 R17 5.04800 -0.00183 0.03064 -0.00256 0.02793 5.07593 R18 5.03705 0.00331 0.07090 0.03478 0.10569 5.14274 R19 4.24245 0.00144 0.03366 0.01440 0.04822 4.29067 R20 2.64319 0.00010 -0.00211 0.00028 -0.00197 2.64122 R21 2.06832 -0.00091 -0.00095 -0.00263 -0.00358 2.06474 R22 2.80936 0.00171 0.00314 0.00498 0.00803 2.81739 R23 2.06249 0.00034 -0.00016 0.00097 0.00081 2.06330 R24 2.81426 0.00065 0.00100 0.00049 0.00153 2.81579 R25 2.30351 0.00084 -0.00178 0.00102 -0.00076 2.30275 R26 2.68125 -0.00319 -0.00064 -0.00753 -0.00814 2.67311 R27 2.30830 -0.00120 0.00093 -0.00122 -0.00029 2.30801 R28 2.65116 0.00174 -0.00324 0.00550 0.00221 2.65337 A1 1.97704 0.00068 0.00050 0.00050 0.00104 1.97809 A2 1.85750 -0.00086 0.00094 -0.00317 -0.00225 1.85525 A3 1.94698 0.00056 -0.00629 0.00630 -0.00002 1.94696 A4 1.89121 0.00045 -0.00200 0.00400 0.00203 1.89323 A5 1.94690 -0.00142 0.00826 -0.01074 -0.00252 1.94438 A6 1.83536 0.00062 -0.00186 0.00375 0.00190 1.83726 A7 2.07757 -0.00007 -0.00142 -0.00043 -0.00187 2.07570 A8 2.02971 -0.00011 -0.00097 -0.00096 -0.00192 2.02779 A9 2.11479 0.00015 0.00144 -0.00037 0.00105 2.11584 A10 2.06262 -0.00024 -0.00128 -0.00186 -0.00320 2.05943 A11 2.11325 0.00028 0.00129 0.00111 0.00240 2.11565 A12 2.09420 -0.00006 -0.00025 -0.00046 -0.00070 2.09350 A13 2.06575 0.00020 -0.00042 0.00019 -0.00024 2.06551 A14 2.09173 -0.00014 0.00048 -0.00059 -0.00011 2.09162 A15 2.11154 -0.00007 -0.00019 0.00001 -0.00017 2.11136 A16 2.11888 -0.00018 -0.00135 -0.00182 -0.00316 2.11572 A17 2.10111 0.00020 0.00054 0.00062 0.00113 2.10225 A18 2.01783 -0.00006 0.00084 -0.00130 -0.00049 2.01734 A19 1.98340 -0.00053 -0.00067 -0.00152 -0.00241 1.98099 A20 1.94409 -0.00052 0.00748 -0.00815 -0.00064 1.94345 A21 1.90161 0.00046 -0.00113 0.00168 0.00053 1.90214 A22 1.88443 0.00138 0.00677 0.00949 0.01616 1.90059 A23 1.89376 -0.00055 -0.00308 -0.00463 -0.00766 1.88609 A24 1.85136 -0.00023 -0.01012 0.00351 -0.00657 1.84478 A25 1.69935 0.00233 -0.00134 0.00800 0.00624 1.70559 A26 1.45736 0.00140 -0.02107 -0.00878 -0.02963 1.42773 A27 2.04808 0.00137 -0.02953 -0.01156 -0.04085 2.00723 A28 1.74039 -0.00106 -0.00197 -0.01299 -0.01508 1.72531 A29 2.18318 0.00081 -0.00822 0.00610 -0.00212 2.18106 A30 2.22018 0.00024 0.01191 0.00088 0.01284 2.23302 A31 1.87366 -0.00107 -0.00106 -0.00223 -0.00350 1.87016 A32 2.08212 0.00102 -0.00439 0.00873 0.00381 2.08593 A33 2.21720 -0.00025 0.00397 -0.00150 0.00254 2.21974 A34 1.86779 0.00064 0.00007 0.00307 0.00295 1.87073 A35 2.11350 -0.00050 -0.00327 -0.00551 -0.00869 2.10481 A36 1.65165 -0.00047 -0.00989 -0.01992 -0.02943 1.62222 A37 1.54274 -0.00030 -0.00098 -0.00456 -0.00564 1.53709 A38 2.37226 -0.00152 -0.00563 -0.00311 -0.00873 2.36354 A39 1.89602 0.00095 0.00091 0.00104 0.00194 1.89796 A40 2.01373 0.00059 0.00444 0.00298 0.00727 2.02100 A41 1.61301 0.00032 -0.00591 -0.00925 -0.01508 1.59793 A42 1.51070 0.00032 0.00790 0.01312 0.02113 1.53183 A43 1.58221 -0.00049 0.00159 -0.00267 -0.00154 1.58068 A44 2.34029 0.00130 -0.00640 0.00594 -0.00048 2.33981 A45 1.90590 -0.00099 0.00183 -0.00388 -0.00210 1.90381 A46 2.03690 -0.00030 0.00465 -0.00202 0.00265 2.03954 A47 1.88012 0.00050 -0.00098 0.00287 0.00171 1.88183 D1 -0.68587 -0.00034 -0.00331 -0.00078 -0.00412 -0.68999 D2 2.81950 -0.00027 -0.00090 0.00433 0.00338 2.82288 D3 1.39046 0.00005 -0.00487 0.00237 -0.00250 1.38797 D4 -1.38735 0.00011 -0.00245 0.00747 0.00500 -1.38235 D5 -2.89994 0.00057 -0.00974 0.00818 -0.00152 -2.90147 D6 0.60543 0.00063 -0.00733 0.01329 0.00597 0.61140 D7 0.19832 0.00005 -0.00138 -0.00838 -0.00973 0.18860 D8 -1.93478 -0.00097 -0.01524 -0.01353 -0.02878 -1.96356 D9 2.31204 -0.00067 -0.00660 -0.01411 -0.02072 2.29133 D10 -1.85849 0.00041 -0.00153 -0.00739 -0.00890 -1.86739 D11 2.29160 -0.00061 -0.01539 -0.01254 -0.02796 2.26364 D12 0.25523 -0.00031 -0.00675 -0.01312 -0.01989 0.23534 D13 2.41244 0.00018 -0.00268 -0.00835 -0.01100 2.40144 D14 0.27934 -0.00084 -0.01654 -0.01351 -0.03006 0.24928 D15 -1.75703 -0.00054 -0.00790 -0.01408 -0.02199 -1.77902 D16 0.82020 0.00033 0.00862 -0.00469 0.00387 0.82407 D17 -1.41018 0.00011 0.00629 -0.00179 0.00451 -1.40566 D18 2.82667 -0.00007 0.00555 -0.00328 0.00228 2.82895 D19 0.58463 0.00010 0.00279 0.00647 0.00924 0.59387 D20 -2.73026 -0.00005 0.00112 -0.00151 -0.00041 -2.73067 D21 -2.93900 -0.00003 -0.00028 0.00098 0.00068 -2.93832 D22 0.02930 -0.00018 -0.00195 -0.00700 -0.00898 0.02032 D23 0.03644 -0.00004 0.00182 -0.00299 -0.00118 0.03525 D24 2.99978 -0.00009 0.00100 -0.00544 -0.00444 2.99534 D25 -2.93381 0.00008 0.00331 0.00474 0.00802 -2.92579 D26 0.02953 0.00002 0.00250 0.00229 0.00476 0.03430 D27 -0.53654 -0.00010 -0.00701 -0.00676 -0.01378 -0.55032 D28 2.93804 0.00005 -0.00728 0.00238 -0.00488 2.93315 D29 2.78541 -0.00004 -0.00626 -0.00422 -0.01049 2.77492 D30 -0.02320 0.00011 -0.00652 0.00493 -0.00160 -0.02479 D31 0.38867 0.00004 0.00653 0.01198 0.01846 0.40713 D32 2.55444 0.00003 0.02053 0.00752 0.02815 2.58259 D33 -1.72944 0.00019 0.01066 0.01417 0.02480 -1.70464 D34 -3.07096 -0.00006 0.00675 0.00360 0.01030 -3.06066 D35 -0.90519 -0.00007 0.02075 -0.00086 0.01999 -0.88520 D36 1.09412 0.00009 0.01089 0.00578 0.01664 1.11076 D37 1.50775 -0.00041 0.00269 0.00404 0.00705 1.51481 D38 1.47626 -0.00035 0.00544 0.01504 0.02038 1.49664 D39 -0.68149 -0.00037 -0.00585 0.00473 -0.00107 -0.68256 D40 -0.71299 -0.00030 -0.00311 0.01573 0.01226 -0.70073 D41 -2.70866 -0.00028 -0.00057 0.00377 0.00341 -2.70525 D42 -2.74015 -0.00021 0.00217 0.01477 0.01674 -2.72341 D43 -0.11574 0.00104 -0.01994 0.00456 -0.01560 -0.13134 D44 -2.45510 -0.00025 -0.01384 -0.00179 -0.01567 -2.47077 D45 1.79101 0.00003 -0.01818 0.00030 -0.01812 1.77289 D46 -1.26828 -0.00076 -0.00282 -0.01167 -0.01479 -1.28307 D47 1.35776 -0.00083 0.00464 -0.02266 -0.01834 1.33942 D48 2.42949 -0.00161 -0.00856 -0.02277 -0.03147 2.39802 D49 -1.84074 -0.00104 -0.00434 -0.02027 -0.02444 -1.86518 D50 2.59697 0.00052 -0.00188 0.00245 0.00061 2.59758 D51 -0.97806 0.00018 -0.00113 -0.00828 -0.00933 -0.98740 D52 -0.01347 0.00037 -0.00081 0.01172 0.01106 -0.00241 D53 2.69467 0.00002 -0.00006 0.00099 0.00113 2.69580 D54 -2.66208 -0.00027 -0.01170 -0.00641 -0.01824 -2.68031 D55 0.04607 -0.00061 -0.01095 -0.01713 -0.02818 0.01790 D56 3.03799 0.00103 0.00072 0.03619 0.03698 3.07497 D57 -0.04680 0.00059 0.00924 0.01413 0.02351 -0.02329 D58 0.34335 0.00066 -0.01490 0.02205 0.00735 0.35070 D59 -2.74144 0.00021 -0.00637 -0.00002 -0.00612 -2.74756 D60 1.56673 -0.00006 0.00877 0.00853 0.01702 1.58375 D61 3.09474 0.00069 0.01403 0.01785 0.03184 3.12658 D62 -0.03088 0.00039 0.00902 0.01479 0.02398 -0.00689 D63 -1.97715 -0.00033 0.01160 -0.00040 0.01098 -1.96617 D64 -0.44914 0.00042 0.01686 0.00892 0.02579 -0.42335 D65 2.70843 0.00012 0.01185 0.00586 0.01794 2.72637 D66 1.56546 0.00007 0.01454 0.00272 0.01712 1.58259 D67 0.02713 -0.00032 -0.00350 -0.00469 -0.00827 0.01885 D68 -3.07074 -0.00058 0.00325 -0.02146 -0.01822 -3.08896 D69 -1.61810 -0.00018 0.00240 0.00490 0.00738 -1.61072 D70 0.00138 -0.00004 -0.00325 -0.00594 -0.00917 -0.00779 D71 -3.12737 -0.00030 -0.00706 -0.00849 -0.01547 3.14035 Item Value Threshold Converged? Maximum Force 0.003211 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.079540 0.001800 NO RMS Displacement 0.017681 0.001200 NO Predicted change in Energy=-3.918383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601244 -1.444329 -1.186641 2 6 0 -0.644241 -0.700915 -1.530051 3 6 0 -1.809143 -0.990674 -0.839780 4 6 0 -1.701219 -1.350250 0.517647 5 6 0 -0.445824 -1.353466 1.098351 6 6 0 0.770158 -1.679079 0.304972 7 1 0 -0.672486 -0.234385 -2.527676 8 1 0 0.523585 -2.446979 -1.700110 9 1 0 1.508530 -0.955155 -1.629442 10 1 0 -2.608560 -1.451847 1.130621 11 1 0 -0.336476 -1.435056 2.192456 12 1 0 1.640666 -1.095269 0.715790 13 1 0 1.020837 -2.762908 0.479131 14 1 0 -2.796770 -0.780928 -1.275229 15 6 0 -0.264674 0.833919 0.948257 16 6 0 -0.395069 1.171250 -0.401817 17 1 0 -1.031538 0.866128 1.725874 18 1 0 -1.294628 1.524739 -0.909731 19 6 0 1.164787 1.041783 1.317321 20 6 0 0.956227 1.567131 -0.889188 21 8 0 1.397118 1.929875 -1.968870 22 8 0 1.816173 0.964328 2.344254 23 8 0 1.872513 1.471559 0.170431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490580 0.000000 3 C 2.477111 1.384714 0.000000 4 C 2.866144 2.394140 1.408386 0.000000 5 C 2.515113 2.715454 2.397208 1.383200 0.000000 6 C 1.519391 2.514884 2.904678 2.502211 1.487980 7 H 2.210141 1.101681 2.170934 3.402563 3.801550 8 H 1.129154 2.107481 2.881425 3.327313 3.157041 9 H 1.121843 2.170009 3.410540 3.881826 3.379201 10 H 3.958863 3.391404 2.175827 1.099693 2.165212 11 H 3.506808 3.806671 3.400100 2.162105 1.102579 12 H 2.195788 3.228021 3.785753 3.357450 2.136928 13 H 2.165527 3.325826 3.590143 3.067031 2.126278 14 H 3.463300 2.169036 1.099552 2.176870 3.389487 15 C 3.240064 2.939694 2.985231 2.649468 2.200000 16 C 2.906861 2.200000 2.620178 2.984863 2.937222 17 H 4.060411 3.634099 3.261129 2.611631 2.379800 18 H 3.533607 2.400278 2.568448 3.235473 3.610669 19 C 3.573256 3.796987 4.198599 3.817760 2.894691 20 C 3.046864 2.848900 3.767238 4.189548 3.800782 21 O 3.553949 3.358684 4.481580 5.151862 4.856399 22 O 4.443524 4.882306 5.206056 4.589750 3.470025 23 O 3.458349 3.734345 4.542875 4.566698 3.770477 6 7 8 9 10 6 C 0.000000 7 H 3.491741 0.000000 8 H 2.161209 2.647833 0.000000 9 H 2.193448 2.466407 1.789035 0.000000 10 H 3.485550 4.314363 4.337471 4.981473 0.000000 11 H 2.201541 4.882024 4.112878 4.270978 2.508015 12 H 1.125784 4.075765 2.985224 2.353126 4.284291 13 H 1.125992 4.278044 2.257468 2.819910 3.913546 14 H 4.003334 2.525849 3.739118 4.323358 2.504729 15 C 2.792821 3.659193 4.289463 3.604104 3.278992 16 C 3.159380 2.563600 3.952350 3.106823 3.758796 17 H 3.426828 4.408258 5.013228 4.585538 2.866066 18 H 4.000412 2.469681 4.439047 3.811240 3.840511 19 C 2.929791 4.448391 4.656983 3.576218 4.526721 20 C 3.463888 2.929643 4.117991 2.686064 5.089358 21 O 4.311379 3.046235 4.471257 2.907065 6.090020 22 O 3.498631 5.600539 5.446529 4.423722 5.185467 23 O 3.340630 4.082530 4.546809 3.043184 5.435834 11 12 13 14 15 11 H 0.000000 12 H 2.491002 0.000000 13 H 2.557533 1.794775 0.000000 14 H 4.301833 4.873788 4.645444 0.000000 15 C 2.588714 2.721420 3.848349 3.736728 0.000000 16 C 3.677842 3.245053 4.272992 3.215901 1.397675 17 H 2.448726 3.465260 4.351611 3.851682 1.092615 18 H 4.393405 4.257078 5.066975 2.775990 2.233866 19 C 3.025622 2.270527 3.898585 5.073217 1.490897 20 C 4.492298 3.183203 4.541554 4.443804 2.324737 21 O 5.625366 4.051939 5.306271 5.041655 3.531614 22 O 3.227070 2.631471 4.243057 6.117664 2.509131 23 O 4.173324 2.634346 4.330285 5.381992 2.362026 16 17 18 19 20 16 C 0.000000 17 H 2.241710 0.000000 18 H 1.091851 2.729359 0.000000 19 C 2.324941 2.240896 3.352870 0.000000 20 C 1.490051 3.358745 2.251348 2.277756 0.000000 21 O 2.498620 4.547644 2.920857 3.411999 1.221344 22 O 3.531758 2.915732 4.536471 1.218562 3.399710 23 O 2.357877 3.349547 3.346694 1.414547 1.404104 21 22 23 21 O 0.000000 22 O 4.439700 0.000000 23 O 2.238897 2.232928 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087320 0.728274 1.458923 2 6 0 1.413688 1.325976 0.133004 3 6 0 2.296774 0.662188 -0.701848 4 6 0 2.292577 -0.746068 -0.683145 5 6 0 1.380382 -1.389274 0.133819 6 6 0 0.931408 -0.782491 1.416130 7 1 0 1.234146 2.408047 0.030103 8 1 0 1.951272 0.979636 2.141120 9 1 0 0.191813 1.219298 1.923138 10 1 0 2.878124 -1.304954 -1.427527 11 1 0 1.208964 -2.473910 0.034520 12 1 0 -0.133607 -1.090352 1.611975 13 1 0 1.537972 -1.237063 2.248778 14 1 0 2.858790 1.199160 -1.479547 15 6 0 -0.327385 -0.710942 -1.075892 16 6 0 -0.293028 0.686120 -1.098948 17 1 0 0.042851 -1.404677 -1.834485 18 1 0 0.115509 1.323230 -1.885921 19 6 0 -1.479233 -1.108317 -0.216756 20 6 0 -1.406977 1.168222 -0.234686 21 8 0 -1.808400 2.273353 0.095807 22 8 0 -2.002326 -2.162106 0.100727 23 8 0 -2.096648 0.061185 0.285246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194597 0.8682618 0.6681537 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6505583159 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.491757146128E-01 A.U. after 15 cycles Convg = 0.5039D-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 -0.000467054 -0.000950425 -0.001677885 2 6 -0.000668042 -0.009171038 -0.005367935 3 6 0.000231344 0.000544433 0.000765565 4 6 0.000113224 0.000148311 -0.000589950 5 6 -0.001631339 -0.010445901 0.000998493 6 6 0.001713557 0.000049110 0.001991578 7 1 -0.000073454 -0.000269924 -0.000176785 8 1 -0.000125303 0.000263473 -0.000124026 9 1 -0.000608221 0.003396456 0.002632526 10 1 0.000026577 0.000120808 -0.000098628 11 1 0.000080256 -0.000114275 0.000009167 12 1 0.001453981 -0.002300025 -0.003098361 13 1 -0.000734166 -0.000234996 -0.000096361 14 1 0.000065036 -0.000144620 0.000137141 15 6 0.000672601 0.011022251 0.002058503 16 6 0.001227651 0.007152265 0.005698954 17 1 -0.000923524 0.000936156 -0.001128095 18 1 -0.000243815 0.000438698 0.000203501 19 6 -0.000900102 0.003730816 -0.003841117 20 6 -0.001175244 -0.002555714 -0.005055328 21 8 0.000334322 0.000113982 0.002304654 22 8 0.000683408 -0.001381165 0.002074300 23 8 0.000948307 -0.000348676 0.002380091 ------------------------------------------------------------------- Cartesian Forces: Max 0.011022251 RMS 0.002877735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009797424 RMS 0.001284044 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -5.55D-04 DEPred=-3.92D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0218D+00 5.8778D-01 Trust test= 1.42D+00 RLast= 1.96D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00792 0.01500 0.01736 0.01927 0.02088 Eigenvalues --- 0.02302 0.02392 0.02464 0.02514 0.02574 Eigenvalues --- 0.02670 0.03092 0.03143 0.03572 0.04054 Eigenvalues --- 0.04691 0.05130 0.05661 0.06507 0.06816 Eigenvalues --- 0.08355 0.09325 0.10071 0.11204 0.12951 Eigenvalues --- 0.13710 0.14882 0.15174 0.15419 0.15708 Eigenvalues --- 0.15847 0.16967 0.17514 0.19607 0.20360 Eigenvalues --- 0.21192 0.21340 0.25525 0.28906 0.30657 Eigenvalues --- 0.31091 0.31223 0.32019 0.33115 0.33647 Eigenvalues --- 0.33696 0.33719 0.33782 0.34825 0.35076 Eigenvalues --- 0.36162 0.37939 0.38955 0.41361 0.44505 Eigenvalues --- 0.46226 0.52993 0.56828 0.57402 1.01933 Eigenvalues --- 1.636991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.29766931D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.74892 -0.74892 Iteration 1 RMS(Cart)= 0.01939797 RMS(Int)= 0.00028102 Iteration 2 RMS(Cart)= 0.00034504 RMS(Int)= 0.00014216 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014216 Iteration 1 RMS(Cart)= 0.00003664 RMS(Int)= 0.00001526 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00001794 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00001835 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001848 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81679 -0.00097 0.00192 -0.00403 -0.00204 2.81475 R2 2.87123 0.00009 0.00005 -0.00017 -0.00021 2.87102 R3 2.13379 -0.00017 0.00014 -0.00137 -0.00123 2.13256 R4 2.11998 -0.00029 0.00142 -0.00340 -0.00212 2.11786 R5 2.61673 -0.00006 -0.00079 -0.00035 -0.00111 2.61562 R6 2.08188 0.00005 -0.00007 -0.00013 -0.00020 2.08167 R7 4.15740 0.00929 0.00000 0.00000 0.00000 4.15740 R8 2.66146 -0.00040 0.00265 -0.00330 -0.00068 2.66079 R9 2.07785 -0.00014 -0.00015 -0.00053 -0.00068 2.07717 R10 2.61387 -0.00003 0.00089 -0.00178 -0.00094 2.61293 R11 2.07812 -0.00009 0.00039 -0.00060 -0.00021 2.07790 R12 2.81188 0.00037 0.00081 -0.00084 -0.00008 2.81180 R13 2.08357 0.00003 0.00018 -0.00024 -0.00006 2.08351 R14 4.15740 0.00980 0.00000 0.00000 0.00000 4.15740 R15 2.12742 -0.00030 0.00082 -0.00454 -0.00359 2.12384 R16 2.12782 0.00005 0.00307 -0.00150 0.00158 2.12939 R17 5.07593 -0.00187 0.02092 -0.01124 0.00968 5.08561 R18 5.14274 0.00234 0.07916 0.03055 0.10960 5.25234 R19 4.29067 0.00154 0.03611 0.00911 0.04539 4.33606 R20 2.64122 -0.00010 -0.00147 -0.00065 -0.00212 2.63911 R21 2.06474 -0.00013 -0.00268 -0.00008 -0.00276 2.06198 R22 2.81739 -0.00056 0.00601 -0.00368 0.00226 2.81965 R23 2.06330 0.00025 0.00061 0.00081 0.00141 2.06471 R24 2.81579 0.00032 0.00114 -0.00120 0.00007 2.81586 R25 2.30275 0.00220 -0.00057 0.00231 0.00173 2.30448 R26 2.67311 -0.00152 -0.00610 -0.00354 -0.00956 2.66354 R27 2.30801 -0.00188 -0.00022 -0.00205 -0.00227 2.30573 R28 2.65337 0.00146 0.00165 0.00394 0.00568 2.65905 A1 1.97809 0.00049 0.00078 0.00129 0.00196 1.98005 A2 1.85525 -0.00054 -0.00168 0.00197 0.00030 1.85554 A3 1.94696 0.00017 -0.00001 -0.00231 -0.00229 1.94467 A4 1.89323 0.00019 0.00152 0.00364 0.00526 1.89849 A5 1.94438 -0.00082 -0.00189 -0.00744 -0.00944 1.93494 A6 1.83726 0.00053 0.00142 0.00382 0.00529 1.84256 A7 2.07570 -0.00019 -0.00140 0.00247 0.00104 2.07673 A8 2.02779 0.00004 -0.00144 -0.00058 -0.00202 2.02577 A9 2.11584 0.00019 0.00079 0.00021 0.00099 2.11683 A10 2.05943 0.00017 -0.00239 0.00380 0.00137 2.06080 A11 2.11565 0.00005 0.00179 0.00017 0.00196 2.11761 A12 2.09350 -0.00020 -0.00052 -0.00198 -0.00251 2.09099 A13 2.06551 0.00020 -0.00018 0.00109 0.00080 2.06631 A14 2.09162 -0.00017 -0.00008 -0.00101 -0.00105 2.09057 A15 2.11136 -0.00002 -0.00013 0.00019 0.00011 2.11147 A16 2.11572 -0.00027 -0.00236 -0.00077 -0.00311 2.11262 A17 2.10225 0.00024 0.00085 0.00215 0.00300 2.10524 A18 2.01734 0.00005 -0.00036 0.00028 -0.00013 2.01721 A19 1.98099 -0.00027 -0.00181 0.00277 0.00091 1.98190 A20 1.94345 -0.00066 -0.00048 -0.00842 -0.00922 1.93423 A21 1.90214 0.00017 0.00039 -0.00059 -0.00002 1.90211 A22 1.90059 0.00107 0.01210 0.00340 0.01573 1.91632 A23 1.88609 -0.00037 -0.00574 -0.00340 -0.00933 1.87677 A24 1.84478 0.00009 -0.00492 0.00665 0.00182 1.84660 A25 1.70559 0.00189 0.00468 0.00629 0.01074 1.71633 A26 1.42773 0.00187 -0.02219 -0.00472 -0.02686 1.40086 A27 2.00723 0.00145 -0.03059 -0.00930 -0.04006 1.96717 A28 1.72531 -0.00063 -0.01129 -0.00428 -0.01571 1.70959 A29 2.18106 0.00119 -0.00159 0.01226 0.01081 2.19187 A30 2.23302 -0.00076 0.00962 -0.00588 0.00376 2.23678 A31 1.87016 -0.00002 -0.00262 0.00116 -0.00164 1.86852 A32 2.08593 0.00077 0.00286 0.00377 0.00629 2.09222 A33 2.21974 -0.00022 0.00190 -0.00263 -0.00076 2.21898 A34 1.87073 -0.00001 0.00221 -0.00099 0.00095 1.87169 A35 2.10481 0.00016 -0.00651 -0.00103 -0.00745 2.09736 A36 1.62222 -0.00013 -0.02204 -0.01332 -0.03501 1.58722 A37 1.53709 -0.00068 -0.00423 -0.00065 -0.00516 1.53193 A38 2.36354 -0.00085 -0.00654 -0.00506 -0.01141 2.35213 A39 1.89796 0.00068 0.00145 0.00170 0.00299 1.90095 A40 2.02100 0.00017 0.00544 0.00354 0.00882 2.02982 A41 1.59793 0.00104 -0.01129 0.00325 -0.00782 1.59011 A42 1.53183 -0.00016 0.01582 0.01175 0.02745 1.55928 A43 1.58068 -0.00051 -0.00115 -0.00445 -0.00594 1.57474 A44 2.33981 0.00149 -0.00036 0.00579 0.00537 2.34518 A45 1.90381 -0.00053 -0.00157 -0.00021 -0.00190 1.90190 A46 2.03954 -0.00096 0.00198 -0.00548 -0.00351 2.03604 A47 1.88183 -0.00012 0.00128 -0.00139 -0.00019 1.88164 D1 -0.68999 0.00013 -0.00309 0.01480 0.01158 -0.67841 D2 2.82288 -0.00002 0.00253 0.00892 0.01136 2.83424 D3 1.38797 0.00029 -0.00187 0.02131 0.01940 1.40736 D4 -1.38235 0.00014 0.00374 0.01543 0.01917 -1.36318 D5 -2.90147 0.00071 -0.00114 0.02579 0.02469 -2.87678 D6 0.61140 0.00055 0.00447 0.01991 0.02447 0.63587 D7 0.18860 0.00004 -0.00728 -0.00462 -0.01182 0.17678 D8 -1.96356 -0.00066 -0.02156 -0.00466 -0.02617 -1.98973 D9 2.29133 -0.00049 -0.01551 -0.00756 -0.02309 2.26824 D10 -1.86739 0.00029 -0.00666 -0.01027 -0.01690 -1.88429 D11 2.26364 -0.00041 -0.02094 -0.01031 -0.03125 2.23239 D12 0.23534 -0.00024 -0.01490 -0.01321 -0.02817 0.20718 D13 2.40144 -0.00001 -0.00824 -0.01290 -0.02113 2.38031 D14 0.24928 -0.00071 -0.02251 -0.01294 -0.03548 0.21380 D15 -1.77902 -0.00054 -0.01647 -0.01584 -0.03240 -1.81142 D16 0.82407 0.00034 0.00290 -0.01008 -0.00720 0.81687 D17 -1.40566 0.00020 0.00338 -0.00398 -0.00051 -1.40617 D18 2.82895 0.00009 0.00171 -0.00673 -0.00499 2.82396 D19 0.59387 -0.00018 0.00692 -0.01399 -0.00700 0.58687 D20 -2.73067 -0.00005 -0.00031 -0.00186 -0.00212 -2.73279 D21 -2.93832 -0.00006 0.00051 -0.00794 -0.00742 -2.94574 D22 0.02032 0.00007 -0.00672 0.00419 -0.00254 0.01778 D23 0.03525 0.00007 -0.00089 0.00472 0.00387 0.03913 D24 2.99534 0.00009 -0.00333 0.00635 0.00299 2.99833 D25 -2.92579 -0.00009 0.00601 -0.00747 -0.00141 -2.92720 D26 0.03430 -0.00007 0.00357 -0.00585 -0.00229 0.03200 D27 -0.55032 0.00013 -0.01032 0.00561 -0.00478 -0.55510 D28 2.93315 0.00006 -0.00366 -0.00018 -0.00395 2.92921 D29 2.77492 0.00013 -0.00786 0.00410 -0.00376 2.77115 D30 -0.02479 0.00006 -0.00119 -0.00170 -0.00293 -0.02772 D31 0.40713 -0.00015 0.01382 -0.00465 0.00917 0.41630 D32 2.58259 -0.00038 0.02108 -0.01106 0.00988 2.59248 D33 -1.70464 0.00007 0.01857 -0.00329 0.01513 -1.68951 D34 -3.06066 -0.00003 0.00771 0.00124 0.00899 -3.05166 D35 -0.88520 -0.00027 0.01497 -0.00517 0.00971 -0.87548 D36 1.11076 0.00019 0.01246 0.00260 0.01496 1.12572 D37 1.51481 -0.00021 0.00528 0.00365 0.00877 1.52358 D38 1.49664 -0.00011 0.01526 0.00997 0.02462 1.52126 D39 -0.68256 -0.00017 -0.00080 0.00356 0.00267 -0.67989 D40 -0.70073 -0.00007 0.00918 0.00987 0.01851 -0.68221 D41 -2.70525 -0.00030 0.00256 0.00244 0.00497 -2.70028 D42 -2.72341 -0.00020 0.01254 0.00876 0.02082 -2.70260 D43 -0.13134 0.00107 -0.01169 0.00750 -0.00430 -0.13564 D44 -2.47077 -0.00040 -0.01173 0.00180 -0.00999 -2.48076 D45 1.77289 0.00054 -0.01357 0.00721 -0.00649 1.76641 D46 -1.28307 0.00023 -0.01108 -0.00589 -0.01726 -1.30033 D47 1.33942 -0.00050 -0.01373 -0.00578 -0.01974 1.31969 D48 2.39802 -0.00095 -0.02357 -0.01622 -0.04012 2.35790 D49 -1.86518 -0.00081 -0.01830 -0.01254 -0.03056 -1.89574 D50 2.59758 0.00028 0.00045 0.01164 0.01222 2.60980 D51 -0.98740 0.00017 -0.00699 0.00042 -0.00656 -0.99396 D52 -0.00241 0.00018 0.00829 0.00361 0.01199 0.00958 D53 2.69580 0.00007 0.00084 -0.00761 -0.00679 2.68901 D54 -2.68031 -0.00005 -0.01366 0.00437 -0.00933 -2.68965 D55 0.01790 -0.00016 -0.02110 -0.00685 -0.02811 -0.01022 D56 3.07497 0.00049 0.02769 0.01655 0.04430 3.11927 D57 -0.02329 0.00029 0.01761 0.01082 0.02864 0.00535 D58 0.35070 0.00074 0.00550 0.02020 0.02565 0.37634 D59 -2.74756 0.00055 -0.00458 0.01447 0.00999 -2.73757 D60 1.58375 -0.00024 0.01275 -0.00291 0.00980 1.59355 D61 3.12658 0.00056 0.02384 0.01658 0.04055 -3.11606 D62 -0.00689 -0.00004 0.01796 0.00068 0.01884 0.01195 D63 -1.96617 -0.00045 0.00822 -0.01373 -0.00558 -1.97175 D64 -0.42335 0.00034 0.01932 0.00576 0.02517 -0.39818 D65 2.72637 -0.00026 0.01344 -0.01014 0.00346 2.72983 D66 1.58259 0.00003 0.01282 0.00056 0.01318 1.59577 D67 0.01885 -0.00032 -0.00620 -0.01038 -0.01669 0.00216 D68 -3.08896 -0.00044 -0.01365 -0.01461 -0.02855 -3.11751 D69 -1.61072 -0.00068 0.00553 0.00427 0.00965 -1.60107 D70 -0.00779 0.00023 -0.00687 0.00616 -0.00071 -0.00850 D71 3.14035 -0.00026 -0.01159 -0.00670 -0.01812 3.12222 Item Value Threshold Converged? Maximum Force 0.002265 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.105247 0.001800 NO RMS Displacement 0.019534 0.001200 NO Predicted change in Energy=-3.131120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602780 -1.450843 -1.188004 2 6 0 -0.642721 -0.708866 -1.529772 3 6 0 -1.802994 -0.986735 -0.828091 4 6 0 -1.687641 -1.339270 0.530200 5 6 0 -0.429488 -1.343798 1.103697 6 6 0 0.777543 -1.684323 0.303021 7 1 0 -0.675662 -0.254350 -2.532665 8 1 0 0.528386 -2.450698 -1.705955 9 1 0 1.507980 -0.953361 -1.622907 10 1 0 -2.591896 -1.433486 1.148683 11 1 0 -0.311128 -1.416128 2.197483 12 1 0 1.666148 -1.118467 0.694567 13 1 0 1.005499 -2.773696 0.479209 14 1 0 -2.793660 -0.777953 -1.256125 15 6 0 -0.285819 0.845202 0.937447 16 6 0 -0.400071 1.172443 -0.415412 17 1 0 -1.058346 0.880796 1.707222 18 1 0 -1.292142 1.531387 -0.934199 19 6 0 1.146505 1.029241 1.312842 20 6 0 0.954294 1.575676 -0.888138 21 8 0 1.404795 1.968404 -1.951885 22 8 0 1.786394 0.908633 2.343923 23 8 0 1.862452 1.469662 0.181427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489499 0.000000 3 C 2.476425 1.384124 0.000000 4 C 2.865432 2.394316 1.408027 0.000000 5 C 2.515736 2.717309 2.397043 1.382703 0.000000 6 C 1.519280 2.515511 2.902622 2.499560 1.487939 7 H 2.207741 1.101573 2.170907 3.403276 3.804028 8 H 1.128503 2.106303 2.889492 3.338628 3.168107 9 H 1.120721 2.166557 3.405201 3.872569 3.367580 10 H 3.958076 3.390941 2.174762 1.099580 2.164734 11 H 3.506844 3.808228 3.400608 2.163452 1.102546 12 H 2.187532 3.232079 3.790881 3.365066 2.147056 13 H 2.166038 3.319060 3.576296 3.051750 2.119854 14 H 3.463124 2.169377 1.099193 2.174698 3.387957 15 C 3.252532 2.937631 2.962252 2.627331 2.200000 16 C 2.912771 2.200000 2.607786 2.976696 2.939392 17 H 4.071635 3.630138 3.235735 2.590383 2.389252 18 H 3.542435 2.407320 2.571608 3.246776 3.628207 19 C 3.563802 3.781904 4.165009 3.775547 2.856363 20 C 3.061584 2.860294 3.764597 4.181914 3.795469 21 O 3.594160 3.396804 4.503962 5.163778 4.865374 22 O 4.409373 4.849991 5.151485 4.517917 3.394369 23 O 3.462869 3.734980 4.526423 4.540363 3.744213 6 7 8 9 10 6 C 0.000000 7 H 3.492526 0.000000 8 H 2.164578 2.637636 0.000000 9 H 2.185645 2.466691 1.791234 0.000000 10 H 3.482985 4.314468 4.349695 4.972044 0.000000 11 H 2.201390 4.884353 4.124555 4.256606 2.510415 12 H 1.123886 4.079926 2.971843 2.328726 4.293762 13 H 1.126827 4.271391 2.259847 2.825774 3.896872 14 H 4.000742 2.527772 3.746521 4.320811 2.500707 15 C 2.816333 3.660965 4.302727 3.606654 3.248851 16 C 3.172386 2.567965 3.956600 3.101249 3.747180 17 H 3.452840 4.405864 5.026565 4.586930 2.831897 18 H 4.019341 2.474671 4.446002 3.806439 3.849446 19 C 2.918784 4.444752 4.648138 3.560899 4.479689 20 C 3.475298 2.951308 4.130607 2.691187 5.077318 21 O 4.338255 3.099394 4.511877 2.942038 6.095893 22 O 3.450577 5.585280 5.410102 4.390932 5.107205 23 O 3.337579 4.096405 4.550952 3.041762 5.404171 11 12 13 14 15 11 H 0.000000 12 H 2.501395 0.000000 13 H 2.555184 1.795165 0.000000 14 H 4.300888 4.879656 4.629037 0.000000 15 C 2.588811 2.779417 3.869613 3.706165 0.000000 16 C 3.679107 3.278655 4.283454 3.200018 1.396555 17 H 2.464660 3.527803 4.372961 3.813684 1.091155 18 H 4.411085 4.292562 5.080415 2.773309 2.233069 19 C 2.981126 2.294547 3.895787 5.038893 1.492094 20 C 4.480317 3.204700 4.559528 4.440962 2.324700 21 O 5.622873 4.074407 5.343890 5.064937 3.531005 22 O 3.134574 2.616098 4.200774 6.064801 2.505247 23 O 4.137235 2.645801 4.339254 5.366350 2.361479 16 17 18 19 20 16 C 0.000000 17 H 2.241419 0.000000 18 H 1.092599 2.730391 0.000000 19 C 2.323632 2.244759 3.353855 0.000000 20 C 1.490090 3.357003 2.247344 2.275928 0.000000 21 O 2.500368 4.543019 2.915499 3.406932 1.220141 22 O 3.530461 2.915255 4.539966 1.219480 3.403462 23 O 2.358721 3.347518 3.346624 1.409486 1.407110 21 22 23 21 O 0.000000 22 O 4.441024 0.000000 23 O 2.238127 2.235381 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082012 0.737980 1.467668 2 6 0 1.391688 1.351237 0.146068 3 6 0 2.270149 0.703118 -0.704842 4 6 0 2.282764 -0.704833 -0.697323 5 6 0 1.386876 -1.365965 0.122528 6 6 0 0.950137 -0.774690 1.416211 7 1 0 1.203691 2.433109 0.058464 8 1 0 1.940459 1.004741 2.149890 9 1 0 0.173588 1.202283 1.931569 10 1 0 2.867271 -1.249803 -1.452595 11 1 0 1.223033 -2.451019 0.015650 12 1 0 -0.103950 -1.091778 1.643090 13 1 0 1.587867 -1.226056 2.228189 14 1 0 2.819987 1.250264 -1.483644 15 6 0 -0.313601 -0.691010 -1.099279 16 6 0 -0.308829 0.705515 -1.091383 17 1 0 0.068574 -1.362121 -1.870105 18 1 0 0.076258 1.368259 -1.870004 19 6 0 -1.438671 -1.129834 -0.222926 20 6 0 -1.437190 1.146093 -0.223592 21 8 0 -1.888811 2.231445 0.103204 22 8 0 -1.900947 -2.209563 0.105127 23 8 0 -2.091340 0.010174 0.288009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2151120 0.8734898 0.6722259 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9224011770 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.495411633231E-01 A.U. after 15 cycles Convg = 0.5814D-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 -0.000128726 -0.000351086 -0.001305423 2 6 -0.001445533 -0.008857206 -0.005468248 3 6 -0.000475424 -0.000637938 0.000056666 4 6 -0.000674265 -0.000344814 -0.000254341 5 6 -0.001007549 -0.009963189 0.001129318 6 6 0.000685809 -0.001556376 0.001206481 7 1 -0.000238769 0.000005943 -0.000122820 8 1 0.000052146 0.000049112 -0.000019158 9 1 0.000051734 0.003327739 0.001471960 10 1 -0.000075791 0.000146251 0.000047061 11 1 0.000029531 -0.000078300 0.000042298 12 1 0.001233176 -0.001194529 -0.001397584 13 1 -0.000320751 0.000039024 -0.000202343 14 1 -0.000077370 0.000066720 -0.000142803 15 6 0.003586550 0.009444734 0.001539803 16 6 0.000729483 0.009311788 0.004239475 17 1 -0.001310506 0.001034627 -0.000565826 18 1 -0.000131279 -0.000120001 0.000287660 19 6 -0.002753762 0.002680065 0.000067045 20 6 -0.001313637 -0.002152561 -0.002278292 21 8 0.000793579 -0.000221526 0.000522359 22 8 0.000998964 -0.000426556 0.000996194 23 8 0.001792390 -0.000201924 0.000150518 ------------------------------------------------------------------- Cartesian Forces: Max 0.009963189 RMS 0.002647105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010583640 RMS 0.001347929 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -3.65D-04 DEPred=-3.13D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0218D+00 6.2832D-01 Trust test= 1.17D+00 RLast= 2.09D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00746 0.01438 0.01740 0.01882 0.02084 Eigenvalues --- 0.02284 0.02339 0.02452 0.02522 0.02572 Eigenvalues --- 0.02665 0.03096 0.03389 0.03478 0.04093 Eigenvalues --- 0.04653 0.05164 0.05697 0.06314 0.06852 Eigenvalues --- 0.08493 0.09340 0.09883 0.11175 0.12823 Eigenvalues --- 0.13904 0.14679 0.15105 0.15506 0.15717 Eigenvalues --- 0.15862 0.16871 0.17431 0.19737 0.20517 Eigenvalues --- 0.21171 0.21325 0.25555 0.28927 0.30556 Eigenvalues --- 0.31137 0.31336 0.32001 0.33206 0.33648 Eigenvalues --- 0.33695 0.33728 0.33830 0.34820 0.35090 Eigenvalues --- 0.37138 0.37679 0.38815 0.41343 0.44562 Eigenvalues --- 0.46428 0.53074 0.57286 0.57681 1.01861 Eigenvalues --- 1.636041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-8.00391059D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98247 0.35409 -0.33656 Iteration 1 RMS(Cart)= 0.00830769 RMS(Int)= 0.00009569 Iteration 2 RMS(Cart)= 0.00005219 RMS(Int)= 0.00008634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008634 Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00001123 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00001240 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00001321 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81475 0.00062 0.00090 -0.00004 0.00092 2.81567 R2 2.87102 0.00078 0.00003 0.00153 0.00150 2.87253 R3 2.13256 -0.00004 0.00009 -0.00067 -0.00059 2.13197 R4 2.11786 0.00071 0.00068 0.00140 0.00199 2.11985 R5 2.61562 0.00042 -0.00034 0.00021 -0.00009 2.61552 R6 2.08167 0.00012 -0.00003 0.00014 0.00011 2.08178 R7 4.15740 0.01012 0.00000 0.00000 0.00000 4.15740 R8 2.66079 0.00006 0.00120 -0.00106 0.00014 2.66092 R9 2.07717 0.00014 -0.00006 0.00023 0.00017 2.07735 R10 2.61293 0.00095 0.00042 0.00041 0.00079 2.61372 R11 2.07790 0.00008 0.00018 0.00007 0.00025 2.07815 R12 2.81180 0.00103 0.00037 0.00125 0.00157 2.81336 R13 2.08351 0.00005 0.00008 -0.00003 0.00005 2.08356 R14 4.15740 0.01058 0.00000 0.00000 0.00000 4.15740 R15 2.12384 0.00131 0.00043 0.00143 0.00195 2.12579 R16 2.12939 -0.00013 0.00135 -0.00095 0.00041 2.12980 R17 5.08561 -0.00218 0.00923 -0.02518 -0.01599 5.06962 R18 5.25234 0.00061 0.03365 -0.00835 0.02526 5.27760 R19 4.33606 0.00159 0.01543 -0.00438 0.01115 4.34721 R20 2.63911 0.00136 -0.00062 0.00239 0.00176 2.64087 R21 2.06198 0.00056 -0.00116 0.00107 -0.00009 2.06190 R22 2.81965 -0.00105 0.00266 -0.00085 0.00177 2.82142 R23 2.06471 -0.00007 0.00025 -0.00006 0.00019 2.06490 R24 2.81586 0.00009 0.00051 -0.00018 0.00040 2.81626 R25 2.30448 0.00141 -0.00029 0.00108 0.00079 2.30528 R26 2.66354 0.00069 -0.00257 -0.00070 -0.00323 2.66032 R27 2.30573 -0.00023 -0.00006 -0.00030 -0.00036 2.30537 R28 2.65905 0.00122 0.00064 0.00402 0.00472 2.66377 A1 1.98005 0.00033 0.00032 -0.00064 -0.00041 1.97964 A2 1.85554 -0.00062 -0.00076 0.00081 0.00009 1.85563 A3 1.94467 0.00059 0.00003 0.00336 0.00342 1.94809 A4 1.89849 0.00020 0.00059 0.00169 0.00234 1.90083 A5 1.93494 -0.00070 -0.00068 -0.00659 -0.00730 1.92764 A6 1.84256 0.00018 0.00055 0.00190 0.00246 1.84501 A7 2.07673 -0.00001 -0.00065 0.00034 -0.00033 2.07640 A8 2.02577 0.00017 -0.00061 0.00009 -0.00053 2.02524 A9 2.11683 -0.00020 0.00034 -0.00168 -0.00135 2.11548 A10 2.06080 -0.00009 -0.00110 -0.00057 -0.00168 2.05912 A11 2.11761 -0.00009 0.00077 -0.00035 0.00041 2.11802 A12 2.09099 0.00014 -0.00019 0.00011 -0.00010 2.09089 A13 2.06631 0.00012 -0.00010 -0.00052 -0.00069 2.06561 A14 2.09057 -0.00011 -0.00002 -0.00021 -0.00019 2.09038 A15 2.11147 -0.00002 -0.00006 0.00043 0.00040 2.11187 A16 2.11262 0.00005 -0.00101 -0.00043 -0.00145 2.11117 A17 2.10524 -0.00004 0.00033 -0.00028 0.00005 2.10530 A18 2.01721 -0.00007 -0.00016 -0.00080 -0.00099 2.01622 A19 1.98190 -0.00056 -0.00083 -0.00084 -0.00170 1.98019 A20 1.93423 -0.00058 -0.00005 -0.00802 -0.00825 1.92598 A21 1.90211 0.00036 0.00018 0.00106 0.00134 1.90345 A22 1.91632 0.00129 0.00516 0.00235 0.00764 1.92396 A23 1.87677 -0.00018 -0.00242 0.00066 -0.00187 1.87489 A24 1.84660 -0.00031 -0.00224 0.00553 0.00334 1.84995 A25 1.71633 0.00216 0.00191 0.00897 0.01074 1.72708 A26 1.40086 0.00207 -0.00950 0.00312 -0.00634 1.39453 A27 1.96717 0.00176 -0.01305 0.00399 -0.00915 1.95802 A28 1.70959 -0.00046 -0.00480 -0.00429 -0.00919 1.70041 A29 2.19187 0.00112 -0.00090 0.01197 0.01114 2.20301 A30 2.23678 -0.00097 0.00426 -0.00870 -0.00444 2.23234 A31 1.86852 0.00034 -0.00115 0.00069 -0.00057 1.86795 A32 2.09222 0.00048 0.00117 0.00602 0.00696 2.09919 A33 2.21898 -0.00019 0.00087 -0.00252 -0.00165 2.21733 A34 1.87169 -0.00016 0.00098 -0.00058 0.00021 1.87189 A35 2.09736 0.00036 -0.00279 0.00077 -0.00195 2.09540 A36 1.58722 0.00044 -0.00929 -0.00287 -0.01195 1.57527 A37 1.53193 -0.00085 -0.00181 -0.00271 -0.00468 1.52725 A38 2.35213 0.00025 -0.00274 -0.00056 -0.00322 2.34891 A39 1.90095 0.00008 0.00060 0.00041 0.00092 1.90187 A40 2.02982 -0.00032 0.00229 0.00034 0.00251 2.03233 A41 1.59011 0.00069 -0.00494 -0.00164 -0.00646 1.58365 A42 1.55928 -0.00050 0.00663 0.00150 0.00810 1.56738 A43 1.57474 -0.00012 -0.00041 -0.00234 -0.00296 1.57178 A44 2.34518 0.00110 -0.00025 0.00541 0.00517 2.35034 A45 1.90190 -0.00028 -0.00067 -0.00042 -0.00116 1.90074 A46 2.03604 -0.00082 0.00095 -0.00497 -0.00400 2.03203 A47 1.88164 0.00002 0.00058 -0.00015 0.00036 1.88200 D1 -0.67841 -0.00012 -0.00159 0.00079 -0.00087 -0.67928 D2 2.83424 0.00003 0.00094 0.00464 0.00553 2.83977 D3 1.40736 -0.00009 -0.00118 0.00305 0.00183 1.40919 D4 -1.36318 0.00006 0.00135 0.00689 0.00824 -1.35495 D5 -2.87678 0.00008 -0.00095 0.00745 0.00652 -2.87026 D6 0.63587 0.00023 0.00158 0.01130 0.01292 0.64879 D7 0.17678 -0.00024 -0.00307 -0.00739 -0.01038 0.16640 D8 -1.98973 -0.00107 -0.00923 -0.00358 -0.01277 -2.00250 D9 2.26824 -0.00058 -0.00657 -0.00635 -0.01292 2.25532 D10 -1.88429 0.00020 -0.00270 -0.00915 -0.01181 -1.89610 D11 2.23239 -0.00064 -0.00886 -0.00534 -0.01420 2.21819 D12 0.20718 -0.00015 -0.00620 -0.00811 -0.01435 0.19283 D13 2.38031 0.00024 -0.00333 -0.00875 -0.01205 2.36826 D14 0.21380 -0.00059 -0.00949 -0.00494 -0.01444 0.19937 D15 -1.81142 -0.00010 -0.00683 -0.00771 -0.01459 -1.82600 D16 0.81687 0.00072 0.00143 -0.00585 -0.00450 0.81238 D17 -1.40617 0.00037 0.00153 -0.00244 -0.00089 -1.40706 D18 2.82396 0.00038 0.00085 -0.00217 -0.00132 2.82265 D19 0.58687 0.00025 0.00323 0.00611 0.00938 0.59625 D20 -2.73279 0.00004 -0.00010 0.00091 0.00083 -2.73196 D21 -2.94574 0.00018 0.00036 0.00247 0.00283 -2.94291 D22 0.01778 -0.00004 -0.00298 -0.00273 -0.00572 0.01206 D23 0.03913 -0.00020 -0.00047 -0.00516 -0.00560 0.03353 D24 2.99833 -0.00025 -0.00155 -0.00693 -0.00848 2.98985 D25 -2.92720 0.00004 0.00272 0.00000 0.00276 -2.92444 D26 0.03200 -0.00002 0.00164 -0.00176 -0.00013 0.03187 D27 -0.55510 -0.00019 -0.00455 -0.00199 -0.00659 -0.56169 D28 2.92921 0.00005 -0.00157 0.00337 0.00173 2.93094 D29 2.77115 -0.00013 -0.00346 -0.00014 -0.00360 2.76755 D30 -0.02772 0.00012 -0.00049 0.00522 0.00472 -0.02300 D31 0.41630 0.00030 0.00605 0.00826 0.01430 0.43060 D32 2.59248 0.00013 0.00930 -0.00110 0.00811 2.60059 D33 -1.68951 0.00033 0.00808 0.00699 0.01498 -1.67453 D34 -3.05166 0.00007 0.00331 0.00325 0.00658 -3.04508 D35 -0.87548 -0.00010 0.00656 -0.00611 0.00039 -0.87509 D36 1.12572 0.00010 0.00534 0.00198 0.00726 1.13298 D37 1.52358 -0.00040 0.00222 -0.00048 0.00163 1.52521 D38 1.52126 -0.00024 0.00643 0.00352 0.00958 1.53084 D39 -0.67989 -0.00021 -0.00041 0.00469 0.00423 -0.67566 D40 -0.68221 -0.00004 0.00380 0.00870 0.01218 -0.67003 D41 -2.70028 -0.00046 0.00106 -0.00019 0.00085 -2.69943 D42 -2.70260 -0.00029 0.00527 0.00381 0.00880 -2.69380 D43 -0.13564 0.00089 -0.00518 0.00795 0.00267 -0.13298 D44 -2.48076 -0.00020 -0.00510 0.00252 -0.00259 -2.48335 D45 1.76641 0.00062 -0.00598 0.00747 0.00140 1.76781 D46 -1.30033 0.00042 -0.00468 -0.00322 -0.00806 -1.30839 D47 1.31969 -0.00055 -0.00583 -0.00922 -0.01523 1.30445 D48 2.35790 -0.00002 -0.00989 -0.00820 -0.01829 2.33961 D49 -1.89574 -0.00036 -0.00769 -0.00776 -0.01525 -1.91099 D50 2.60980 -0.00018 -0.00001 0.00173 0.00179 2.61159 D51 -0.99396 -0.00004 -0.00303 -0.00325 -0.00629 -1.00025 D52 0.00958 -0.00010 0.00351 -0.00125 0.00230 0.01188 D53 2.68901 0.00004 0.00050 -0.00623 -0.00578 2.68323 D54 -2.68965 0.00006 -0.00597 0.00150 -0.00450 -2.69415 D55 -0.01022 0.00020 -0.00899 -0.00348 -0.01258 -0.02280 D56 3.11927 0.00011 0.01167 0.01145 0.02315 -3.14077 D57 0.00535 -0.00022 0.00741 0.00209 0.00963 0.01498 D58 0.37634 0.00069 0.00202 0.01823 0.02022 0.39656 D59 -2.73757 0.00036 -0.00223 0.00887 0.00669 -2.73088 D60 1.59355 -0.00003 0.00556 0.00074 0.00629 1.59984 D61 -3.11606 -0.00002 0.01000 0.00136 0.01141 -3.10465 D62 0.01195 -0.00013 0.00774 0.00378 0.01165 0.02360 D63 -1.97175 -0.00006 0.00379 -0.00483 -0.00107 -1.97283 D64 -0.39818 -0.00005 0.00824 -0.00421 0.00405 -0.39413 D65 2.72983 -0.00016 0.00598 -0.00179 0.00429 2.73412 D66 1.59577 -0.00022 0.00553 -0.00254 0.00285 1.59862 D67 0.00216 0.00013 -0.00249 0.00029 -0.00227 -0.00011 D68 -3.11751 -0.00014 -0.00563 -0.00710 -0.01293 -3.13044 D69 -1.60107 -0.00070 0.00231 0.00009 0.00232 -1.59875 D70 -0.00850 -0.00001 -0.00307 -0.00245 -0.00553 -0.01403 D71 3.12222 -0.00008 -0.00489 -0.00043 -0.00526 3.11697 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.038930 0.001800 NO RMS Displacement 0.008320 0.001200 NO Predicted change in Energy=-1.195389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600762 -1.448166 -1.188521 2 6 0 -0.649251 -0.711619 -1.527680 3 6 0 -1.807502 -0.998252 -0.826280 4 6 0 -1.688012 -1.343035 0.533716 5 6 0 -0.428156 -1.337487 1.104464 6 6 0 0.777431 -1.684137 0.302699 7 1 0 -0.686960 -0.259661 -2.531625 8 1 0 0.532591 -2.445758 -1.710994 9 1 0 1.506843 -0.942990 -1.615367 10 1 0 -2.590783 -1.436178 1.154759 11 1 0 -0.306757 -1.404956 2.198256 12 1 0 1.673546 -1.121332 0.684366 13 1 0 0.997748 -2.775269 0.479101 14 1 0 -2.799861 -0.794531 -1.253070 15 6 0 -0.287219 0.851481 0.935490 16 6 0 -0.395292 1.172354 -0.420362 17 1 0 -1.066314 0.892812 1.698263 18 1 0 -1.285323 1.531077 -0.943008 19 6 0 1.146375 1.027694 1.313510 20 6 0 0.959839 1.580457 -0.887345 21 8 0 1.418077 1.980444 -1.944846 22 8 0 1.783510 0.888032 2.344388 23 8 0 1.865915 1.468492 0.186656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489988 0.000000 3 C 2.476566 1.384076 0.000000 4 C 2.866294 2.393129 1.408099 0.000000 5 C 2.515691 2.714549 2.396966 1.383120 0.000000 6 C 1.520076 2.516247 2.902914 2.499625 1.488768 7 H 2.207873 1.101633 2.170100 3.401783 3.801294 8 H 1.128192 2.106560 2.890334 3.344518 3.174603 9 H 1.121776 2.170245 3.407432 3.871135 3.361149 10 H 3.959427 3.389692 2.174816 1.099712 2.165462 11 H 3.506524 3.805340 3.400803 2.163883 1.102574 12 H 2.182977 3.233636 3.796696 3.372228 2.154149 13 H 2.167893 3.316387 3.568086 3.044270 2.119315 14 H 3.463472 2.169656 1.099285 2.174781 3.387883 15 C 3.253968 2.939653 2.972643 2.634302 2.200000 16 C 2.906770 2.200000 2.621190 2.984723 2.936916 17 H 4.073431 3.626962 3.240185 2.596476 2.394594 18 H 3.534611 2.403355 2.585305 3.256285 3.627056 19 C 3.561985 3.784422 4.172356 3.776531 2.849023 20 C 3.064669 2.872771 3.783074 4.192533 3.795818 21 O 3.604913 3.419807 4.530804 5.180403 4.869860 22 O 4.397517 4.844597 5.148453 4.506402 3.373695 23 O 3.463902 3.744048 4.539258 4.544836 3.738804 6 7 8 9 10 6 C 0.000000 7 H 3.493847 0.000000 8 H 2.166789 2.634343 0.000000 9 H 2.181815 2.473709 1.793494 0.000000 10 H 3.483153 4.312559 4.357438 4.970651 0.000000 11 H 2.201486 4.881396 4.131587 4.248091 2.511301 12 H 1.124919 4.081307 2.965406 2.312654 4.301732 13 H 1.127043 4.269777 2.263065 2.828996 3.889375 14 H 4.001104 2.526883 3.747196 4.324464 2.500613 15 C 2.821926 3.662693 4.306711 3.598007 3.253900 16 C 3.171378 2.567717 3.951890 3.085585 3.755745 17 H 3.462320 4.400462 5.032453 4.579460 2.836123 18 H 4.018002 2.467486 4.439576 3.790681 3.861276 19 C 2.917515 4.450109 4.646421 3.548501 4.479087 20 C 3.479519 2.966756 4.131749 2.682726 5.086963 21 O 4.346383 3.129467 4.519960 2.943281 6.111614 22 O 3.434639 5.585332 5.396766 4.371367 5.094272 23 O 3.337265 4.110078 4.549746 3.031744 5.407078 11 12 13 14 15 11 H 0.000000 12 H 2.508766 0.000000 13 H 2.556362 1.798428 0.000000 14 H 4.301143 4.885880 4.620127 0.000000 15 C 2.585820 2.792786 3.874629 3.716520 0.000000 16 C 3.675258 3.280474 4.281743 3.216207 1.397489 17 H 2.471165 3.548464 4.381955 3.816108 1.091110 18 H 4.409695 4.294010 5.077344 2.792564 2.233118 19 C 2.968527 2.300445 3.896262 5.047833 1.493032 20 C 4.476370 3.206137 4.565190 4.462025 2.325787 21 O 5.621501 4.074192 5.354344 5.096081 3.532553 22 O 3.106182 2.608699 4.185271 6.064653 2.504845 23 O 4.125983 2.644222 4.341514 5.381780 2.361661 16 17 18 19 20 16 C 0.000000 17 H 2.239864 0.000000 18 H 1.092701 2.726107 0.000000 19 C 2.324646 2.249938 3.355357 0.000000 20 C 1.490303 3.356117 2.246395 2.276863 0.000000 21 O 2.503072 4.541739 2.917873 3.405648 1.219951 22 O 3.531552 2.922157 4.542930 1.219900 3.406168 23 O 2.359922 3.348781 3.348188 1.407778 1.409606 21 22 23 21 O 0.000000 22 O 4.441220 0.000000 23 O 2.237400 2.235962 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075448 -0.743202 1.466932 2 6 0 -1.391082 -1.356896 0.146395 3 6 0 -2.279376 -0.712589 -0.697091 4 6 0 -2.290152 0.695465 -0.694172 5 6 0 -1.387818 1.357508 0.118547 6 6 0 -0.951616 0.770949 1.415508 7 1 0 -1.203128 -2.438824 0.058648 8 1 0 -1.926193 -1.017291 2.155355 9 1 0 -0.156686 -1.196204 1.924149 10 1 0 -2.876519 1.238586 -1.449526 11 1 0 -1.223839 2.442273 0.008700 12 1 0 0.102756 1.085408 1.649726 13 1 0 -1.596446 1.220597 2.223120 14 1 0 -2.832600 -1.261537 -1.472351 15 6 0 0.311675 0.685807 -1.106418 16 6 0 0.312686 -0.711544 -1.086770 17 1 0 -0.076003 1.344956 -1.884716 18 1 0 -0.069799 -1.381040 -1.861026 19 6 0 1.431434 1.136181 -0.227528 20 6 0 1.449502 -1.140607 -0.223893 21 8 0 1.918222 -2.218163 0.103912 22 8 0 1.872999 2.222825 0.107705 23 8 0 2.093734 0.004918 0.285739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2158758 0.8717619 0.6711046 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7921924233 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.496697503823E-01 A.U. after 19 cycles Convg = 0.5960D-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 0.000248169 0.000017894 -0.000923604 2 6 -0.000372063 -0.008954968 -0.006017735 3 6 -0.000495630 0.000392664 0.001099639 4 6 -0.000567419 0.000217775 -0.000515213 5 6 -0.000121916 -0.009916053 0.001367946 6 6 0.000306410 -0.001127989 0.000605702 7 1 -0.000168232 0.000031441 -0.000094380 8 1 0.000163658 0.000055266 0.000035604 9 1 -0.000835740 0.003054449 0.001048005 10 1 0.000038389 0.000011551 0.000008834 11 1 0.000015587 0.000018186 0.000055911 12 1 0.000219600 -0.001637010 -0.000719725 13 1 -0.000182505 0.000376167 -0.000221949 14 1 -0.000003933 -0.000152400 -0.000199703 15 6 0.003918240 0.008457593 0.000065090 16 6 0.000714662 0.009699700 0.004356718 17 1 -0.000881787 0.000849438 -0.000336815 18 1 -0.000150384 -0.000144600 0.000322440 19 6 -0.003542942 0.001654968 0.000865212 20 6 -0.000423586 -0.002981219 -0.000945437 21 8 0.000310261 -0.000341641 0.000519244 22 8 0.000791067 0.000177678 0.000550143 23 8 0.001020095 0.000241109 -0.000925929 ------------------------------------------------------------------- Cartesian Forces: Max 0.009916053 RMS 0.002604363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009329738 RMS 0.001191449 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -1.29D-04 DEPred=-1.20D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 9.01D-02 DXNew= 5.0218D+00 2.7023D-01 Trust test= 1.08D+00 RLast= 9.01D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00722 0.01312 0.01733 0.01859 0.02100 Eigenvalues --- 0.02213 0.02402 0.02461 0.02534 0.02602 Eigenvalues --- 0.02726 0.03089 0.03300 0.03774 0.04160 Eigenvalues --- 0.04671 0.05179 0.05716 0.06099 0.06866 Eigenvalues --- 0.08395 0.09153 0.09775 0.11209 0.12786 Eigenvalues --- 0.14179 0.14617 0.15034 0.15676 0.15818 Eigenvalues --- 0.15975 0.16455 0.17717 0.19650 0.20412 Eigenvalues --- 0.21241 0.21636 0.24924 0.28913 0.30173 Eigenvalues --- 0.31066 0.31215 0.32002 0.33319 0.33650 Eigenvalues --- 0.33692 0.33728 0.33841 0.34822 0.35031 Eigenvalues --- 0.37033 0.37750 0.38814 0.41786 0.44950 Eigenvalues --- 0.48861 0.52991 0.57238 0.57489 1.01812 Eigenvalues --- 1.629771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-5.69818644D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68687 -0.32913 -0.86416 0.50643 Iteration 1 RMS(Cart)= 0.00745656 RMS(Int)= 0.00009738 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.00008720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008720 Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000677 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81567 -0.00034 -0.00140 0.00175 0.00033 2.81600 R2 2.87253 0.00067 0.00092 0.00322 0.00419 2.87672 R3 2.13197 -0.00008 -0.00094 0.00017 -0.00077 2.13120 R4 2.11985 -0.00013 -0.00035 0.00124 0.00098 2.12083 R5 2.61552 0.00078 0.00007 0.00174 0.00180 2.61732 R6 2.08178 0.00010 0.00005 0.00041 0.00046 2.08225 R7 4.15740 0.00912 0.00000 0.00000 0.00000 4.15740 R8 2.66092 -0.00002 -0.00194 0.00255 0.00063 2.66155 R9 2.07735 0.00005 -0.00002 0.00038 0.00036 2.07771 R10 2.61372 0.00072 -0.00040 0.00226 0.00189 2.61561 R11 2.07815 -0.00003 -0.00017 0.00040 0.00023 2.07839 R12 2.81336 0.00011 0.00050 0.00081 0.00134 2.81470 R13 2.08356 0.00006 -0.00011 0.00036 0.00025 2.08381 R14 4.15740 0.00933 0.00000 0.00000 0.00000 4.15740 R15 2.12579 0.00028 -0.00050 0.00158 0.00098 2.12677 R16 2.12980 -0.00043 -0.00123 0.00004 -0.00120 2.12860 R17 5.06962 -0.00188 -0.02166 -0.01939 -0.04103 5.02858 R18 5.27760 0.00077 0.00303 0.00475 0.00778 5.28538 R19 4.34721 0.00165 -0.00053 0.00337 0.00274 4.34995 R20 2.64087 0.00042 0.00145 0.00130 0.00276 2.64363 R21 2.06190 0.00043 0.00077 0.00010 0.00087 2.06277 R22 2.82142 -0.00188 -0.00204 -0.00085 -0.00283 2.81859 R23 2.06490 -0.00008 0.00023 -0.00031 -0.00008 2.06482 R24 2.81626 -0.00046 -0.00047 -0.00097 -0.00149 2.81478 R25 2.30528 0.00086 0.00155 -0.00013 0.00142 2.30670 R26 2.66032 0.00107 -0.00151 0.00069 -0.00089 2.65942 R27 2.30537 -0.00045 -0.00091 0.00027 -0.00064 2.30473 R28 2.66377 0.00013 0.00415 0.00010 0.00419 2.66796 A1 1.97964 0.00031 -0.00011 0.00135 0.00123 1.98087 A2 1.85563 -0.00034 0.00130 0.00047 0.00180 1.85743 A3 1.94809 -0.00003 0.00154 -0.00154 -0.00010 1.94799 A4 1.90083 -0.00001 0.00246 -0.00017 0.00219 1.90302 A5 1.92764 -0.00017 -0.00711 -0.00028 -0.00726 1.92039 A6 1.84501 0.00022 0.00262 0.00014 0.00274 1.84775 A7 2.07640 -0.00016 0.00109 0.00094 0.00202 2.07842 A8 2.02524 0.00022 -0.00011 0.00064 0.00056 2.02580 A9 2.11548 0.00001 -0.00111 -0.00070 -0.00179 2.11368 A10 2.05912 0.00011 0.00096 0.00100 0.00197 2.06109 A11 2.11802 -0.00018 -0.00023 -0.00113 -0.00137 2.11664 A12 2.09089 0.00010 -0.00061 0.00092 0.00031 2.09120 A13 2.06561 0.00014 -0.00007 0.00104 0.00102 2.06663 A14 2.09038 -0.00003 -0.00045 0.00026 -0.00021 2.09017 A15 2.11187 -0.00009 0.00040 -0.00080 -0.00043 2.11144 A16 2.11117 -0.00019 -0.00051 -0.00064 -0.00115 2.11002 A17 2.10530 0.00011 0.00054 0.00083 0.00137 2.10667 A18 2.01622 0.00010 -0.00048 0.00036 -0.00009 2.01613 A19 1.98019 -0.00003 0.00038 0.00111 0.00152 1.98171 A20 1.92598 -0.00047 -0.00864 -0.00142 -0.00985 1.91613 A21 1.90345 0.00017 0.00065 0.00096 0.00157 1.90502 A22 1.92396 0.00061 0.00269 -0.00241 0.00011 1.92407 A23 1.87489 -0.00017 -0.00074 0.00066 -0.00002 1.87487 A24 1.84995 -0.00012 0.00628 0.00124 0.00744 1.85739 A25 1.72708 0.00171 0.00806 0.00662 0.01485 1.74192 A26 1.39453 0.00198 0.00104 -0.00112 -0.00015 1.39438 A27 1.95802 0.00146 0.00007 -0.00192 -0.00188 1.95613 A28 1.70041 -0.00016 -0.00430 -0.00070 -0.00493 1.69548 A29 2.20301 0.00088 0.01259 0.00562 0.01812 2.22113 A30 2.23234 -0.00091 -0.00821 -0.00445 -0.01260 2.21974 A31 1.86795 0.00056 0.00079 -0.00035 0.00059 1.86854 A32 2.09919 0.00016 0.00510 0.00327 0.00859 2.10778 A33 2.21733 -0.00018 -0.00269 -0.00081 -0.00354 2.21379 A34 1.87189 -0.00016 -0.00101 0.00056 -0.00032 1.87158 A35 2.09540 0.00045 0.00039 0.00129 0.00158 2.09698 A36 1.57527 0.00040 -0.00583 0.00065 -0.00534 1.56993 A37 1.52725 -0.00082 -0.00220 -0.00307 -0.00521 1.52204 A38 2.34891 0.00049 -0.00187 -0.00001 -0.00198 2.34694 A39 1.90187 -0.00017 0.00072 -0.00013 0.00064 1.90251 A40 2.03233 -0.00032 0.00120 0.00015 0.00141 2.03373 A41 1.58365 0.00108 0.00041 -0.00072 -0.00049 1.58316 A42 1.56738 -0.00068 0.00468 -0.00112 0.00354 1.57092 A43 1.57178 -0.00004 -0.00338 0.00033 -0.00278 1.56901 A44 2.35034 0.00057 0.00571 0.00092 0.00657 2.35691 A45 1.90074 -0.00010 -0.00042 -0.00050 -0.00082 1.89992 A46 2.03203 -0.00047 -0.00534 -0.00040 -0.00577 2.02627 A47 1.88200 -0.00011 -0.00069 0.00042 -0.00019 1.88181 D1 -0.67928 0.00032 0.00563 0.00882 0.01451 -0.66477 D2 2.83977 0.00014 0.00615 0.00658 0.01279 2.85256 D3 1.40919 0.00027 0.00946 0.00971 0.01915 1.42835 D4 -1.35495 0.00009 0.00998 0.00747 0.01743 -1.33751 D5 -2.87026 0.00032 0.01408 0.00937 0.02339 -2.84687 D6 0.64879 0.00014 0.01460 0.00714 0.02167 0.67046 D7 0.16640 -0.00017 -0.00643 -0.00676 -0.01324 0.15316 D8 -2.00250 -0.00059 -0.00355 -0.00329 -0.00689 -2.00938 D9 2.25532 -0.00029 -0.00664 -0.00454 -0.01120 2.24413 D10 -1.89610 0.00006 -0.00965 -0.00808 -0.01775 -1.91385 D11 2.21819 -0.00036 -0.00677 -0.00461 -0.01140 2.20679 D12 0.19283 -0.00005 -0.00986 -0.00586 -0.01571 0.17712 D13 2.36826 -0.00011 -0.01026 -0.00799 -0.01826 2.35000 D14 0.19937 -0.00053 -0.00739 -0.00452 -0.01190 0.18746 D15 -1.82600 -0.00022 -0.01047 -0.00577 -0.01621 -1.84222 D16 0.81238 0.00077 -0.00762 0.00073 -0.00702 0.80536 D17 -1.40706 0.00051 -0.00308 0.00034 -0.00295 -1.41001 D18 2.82265 0.00048 -0.00384 0.00061 -0.00337 2.81928 D19 0.59625 -0.00022 -0.00074 -0.00467 -0.00547 0.59078 D20 -2.73196 -0.00005 0.00002 0.00019 0.00019 -2.73178 D21 -2.94291 0.00002 -0.00105 -0.00200 -0.00308 -2.94599 D22 0.01206 0.00020 -0.00029 0.00287 0.00258 0.01464 D23 0.03353 -0.00002 -0.00186 -0.00110 -0.00298 0.03055 D24 2.98985 0.00006 -0.00251 0.00178 -0.00071 2.98914 D25 -2.92444 -0.00016 -0.00267 -0.00566 -0.00836 -2.93280 D26 0.03187 -0.00007 -0.00332 -0.00278 -0.00609 0.02578 D27 -0.56169 0.00014 0.00074 0.00279 0.00358 -0.55811 D28 2.93094 0.00005 0.00225 0.00087 0.00317 2.93411 D29 2.76755 0.00005 0.00149 -0.00024 0.00126 2.76881 D30 -0.02300 -0.00004 0.00300 -0.00217 0.00085 -0.02215 D31 0.43060 0.00000 0.00375 0.00151 0.00526 0.43586 D32 2.60059 -0.00016 -0.00515 -0.00142 -0.00651 2.59408 D33 -1.67453 -0.00007 0.00314 -0.00084 0.00237 -1.67216 D34 -3.04508 0.00009 0.00252 0.00345 0.00595 -3.03913 D35 -0.87509 -0.00007 -0.00638 0.00052 -0.00582 -0.88091 D36 1.13298 0.00001 0.00191 0.00110 0.00305 1.13603 D37 1.52521 -0.00036 0.00069 -0.00337 -0.00262 1.52260 D38 1.53084 -0.00022 0.00507 -0.00173 0.00365 1.53450 D39 -0.67566 -0.00042 0.00440 -0.00201 0.00246 -0.67321 D40 -0.67003 -0.00028 0.00878 -0.00037 0.00872 -0.66131 D41 -2.69943 -0.00047 0.00063 -0.00227 -0.00168 -2.70111 D42 -2.69380 -0.00033 0.00501 -0.00063 0.00459 -2.68921 D43 -0.13298 0.00051 0.00819 -0.00246 0.00582 -0.12715 D44 -2.48335 -0.00006 0.00258 -0.00335 -0.00080 -2.48415 D45 1.76781 0.00041 0.00782 -0.00296 0.00497 1.77277 D46 -1.30839 0.00052 -0.00422 -0.00280 -0.00678 -1.31517 D47 1.30445 -0.00019 -0.00824 -0.00418 -0.01233 1.29212 D48 2.33961 0.00025 -0.01098 -0.00295 -0.01378 2.32583 D49 -1.91099 -0.00007 -0.00903 -0.00278 -0.01199 -1.92298 D50 2.61159 -0.00015 0.00530 -0.00160 0.00366 2.61525 D51 -1.00025 0.00021 -0.00194 0.00115 -0.00074 -1.00099 D52 0.01188 -0.00022 0.00027 -0.00474 -0.00454 0.00734 D53 2.68323 0.00014 -0.00697 -0.00199 -0.00895 2.67429 D54 -2.69415 0.00012 0.00281 -0.00203 0.00076 -2.69338 D55 -0.02280 0.00048 -0.00443 0.00072 -0.00364 -0.02644 D56 -3.14077 -0.00031 0.01302 -0.00121 0.01179 -3.12898 D57 0.01498 -0.00032 0.00495 -0.00218 0.00268 0.01766 D58 0.39656 0.00033 0.01934 0.00347 0.02285 0.41941 D59 -2.73088 0.00032 0.01127 0.00250 0.01374 -2.71714 D60 1.59984 -0.00018 -0.00079 0.00104 0.00032 1.60016 D61 -3.10465 -0.00005 0.00622 -0.00124 0.00498 -3.09967 D62 0.02360 -0.00051 0.00260 0.00094 0.00343 0.02703 D63 -1.97283 -0.00004 -0.00829 0.00290 -0.00533 -1.97816 D64 -0.39413 0.00009 -0.00128 0.00063 -0.00067 -0.39480 D65 2.73412 -0.00036 -0.00490 0.00281 -0.00222 2.73190 D66 1.59862 -0.00007 -0.00200 0.00279 0.00091 1.59953 D67 -0.00011 0.00000 -0.00334 0.00275 -0.00050 -0.00061 D68 -3.13044 -0.00001 -0.00987 0.00198 -0.00774 -3.13818 D69 -1.59875 -0.00083 0.00131 -0.00165 -0.00028 -1.59903 D70 -0.01403 0.00030 0.00060 -0.00231 -0.00175 -0.01578 D71 3.11697 -0.00006 -0.00226 -0.00056 -0.00287 3.11410 Item Value Threshold Converged? Maximum Force 0.002281 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.031994 0.001800 NO RMS Displacement 0.007459 0.001200 NO Predicted change in Energy=-7.750267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601458 -1.444647 -1.190166 2 6 0 -0.652780 -0.714908 -1.529215 3 6 0 -1.809054 -0.998609 -0.821510 4 6 0 -1.686800 -1.339254 0.539627 5 6 0 -0.424853 -1.337197 1.108199 6 6 0 0.777688 -1.687694 0.302231 7 1 0 -0.696467 -0.268855 -2.535823 8 1 0 0.545518 -2.438342 -1.720579 9 1 0 1.506335 -0.926060 -1.604662 10 1 0 -2.588434 -1.428673 1.163084 11 1 0 -0.299898 -1.404491 2.201734 12 1 0 1.675818 -1.122335 0.676852 13 1 0 0.993546 -2.779511 0.475837 14 1 0 -2.802680 -0.799992 -1.248245 15 6 0 -0.288923 0.851640 0.933504 16 6 0 -0.394093 1.170044 -0.424662 17 1 0 -1.077180 0.905556 1.686677 18 1 0 -1.284127 1.530400 -0.946084 19 6 0 1.142901 1.024510 1.313856 20 6 0 0.961262 1.578131 -0.888488 21 8 0 1.428371 1.980872 -1.940657 22 8 0 1.777645 0.874781 2.345685 23 8 0 1.865952 1.464106 0.189373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490163 0.000000 3 C 2.478996 1.385028 0.000000 4 C 2.870438 2.395645 1.408431 0.000000 5 C 2.519393 2.719402 2.398839 1.384119 0.000000 6 C 1.522294 2.519275 2.903251 2.500293 1.489476 7 H 2.208595 1.101877 2.170083 3.403661 3.807102 8 H 1.127784 2.107787 2.902614 3.361513 3.186868 9 H 1.122294 2.170726 3.407402 3.868438 3.355315 10 H 3.964019 3.391857 2.175086 1.099836 2.166209 11 H 3.509848 3.810515 3.403277 2.165722 1.102706 12 H 2.178047 3.233434 3.795356 3.372400 2.155237 13 H 2.170520 3.315600 3.565008 3.043462 2.119435 14 H 3.465127 2.169851 1.099475 2.175426 3.390498 15 C 3.252028 2.941334 2.968887 2.628539 2.200001 16 C 2.900642 2.199999 2.619667 2.982871 2.938855 17 H 4.076457 3.626014 3.233030 2.593556 2.406265 18 H 3.530709 2.404172 2.585914 3.256439 3.630639 19 C 3.558093 3.785907 4.167353 3.767495 2.842149 20 C 3.059029 2.876402 3.784009 4.190809 3.795684 21 O 3.602944 3.430408 4.539903 5.184528 4.872324 22 O 4.389238 4.842409 5.138591 4.490677 3.357859 23 O 3.458746 3.747753 4.537898 4.539113 3.733541 6 7 8 9 10 6 C 0.000000 7 H 3.498684 0.000000 8 H 2.170055 2.629415 0.000000 9 H 2.178820 2.480184 1.795439 0.000000 10 H 3.484097 4.313540 4.376825 4.967914 0.000000 11 H 2.202159 4.887881 4.143443 4.240285 2.513319 12 H 1.125437 4.083803 2.959244 2.296204 4.302802 13 H 1.126409 4.269617 2.267458 2.833145 3.889428 14 H 4.001378 2.525093 3.757356 4.325567 2.501130 15 C 2.825665 3.668492 4.308646 3.581264 3.246581 16 C 3.173029 2.572714 3.947495 3.065562 3.753585 17 H 3.475942 4.399283 5.042242 4.567524 2.829605 18 H 4.020634 2.471828 4.438283 3.775525 3.860818 19 C 2.917673 4.458262 4.642845 3.529101 4.468076 20 C 3.480967 2.978782 4.122776 2.661011 5.084306 21 O 4.348829 3.151259 4.511908 2.927323 6.114976 22 O 3.426645 5.590909 5.387897 4.349929 5.076130 23 O 3.336300 4.122601 4.540987 3.010113 5.399800 11 12 13 14 15 11 H 0.000000 12 H 2.511639 0.000000 13 H 2.557811 1.803367 0.000000 14 H 4.304845 4.885371 4.615439 0.000000 15 C 2.588176 2.796901 3.878072 3.715763 0.000000 16 C 3.679002 3.279156 4.281988 3.218792 1.398949 17 H 2.491138 3.565261 4.397017 3.807888 1.091570 18 H 4.414866 4.293273 5.077891 2.797862 2.232486 19 C 2.961426 2.301895 3.898097 5.045868 1.491533 20 C 4.476162 3.202093 4.566341 4.466784 2.326028 21 O 5.622010 4.067244 5.356282 5.110228 3.533421 22 O 3.087391 2.604582 4.179114 6.058100 2.503097 23 O 4.119387 2.638838 4.341825 5.384144 2.360578 16 17 18 19 20 16 C 0.000000 17 H 2.234797 0.000000 18 H 1.092656 2.713795 0.000000 19 C 2.325075 2.254308 3.354656 0.000000 20 C 1.489516 3.352473 2.246635 2.278114 0.000000 21 O 2.505405 4.537801 2.923995 3.404111 1.219611 22 O 3.532485 2.930062 4.543130 1.220652 3.408967 23 O 2.360363 3.349018 3.349127 1.407305 1.411825 21 22 23 21 O 0.000000 22 O 4.440513 0.000000 23 O 2.235073 2.237137 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066484 -0.751760 1.465756 2 6 0 -1.390171 -1.363960 0.146278 3 6 0 -2.277881 -0.716287 -0.696808 4 6 0 -2.288389 0.692101 -0.693324 5 6 0 -1.388362 1.355339 0.122674 6 6 0 -0.953277 0.765610 1.419385 7 1 0 -1.207349 -2.446891 0.057005 8 1 0 -1.905089 -1.036874 2.163860 9 1 0 -0.134748 -1.193378 1.908908 10 1 0 -2.874107 1.235502 -1.449160 11 1 0 -1.225809 2.440785 0.016167 12 1 0 0.102816 1.076181 1.653525 13 1 0 -1.601993 1.209369 2.226257 14 1 0 -2.835217 -1.265243 -1.469380 15 6 0 0.307179 0.684588 -1.108276 16 6 0 0.312756 -0.714168 -1.085715 17 1 0 -0.081909 1.330077 -1.897883 18 1 0 -0.067454 -1.383432 -1.861230 19 6 0 1.423567 1.140814 -0.230661 20 6 0 1.453036 -1.137104 -0.225748 21 8 0 1.934495 -2.208060 0.103950 22 8 0 1.853091 2.231704 0.109132 23 8 0 2.092290 0.014215 0.283238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2148658 0.8728639 0.6717355 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8191632803 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498225078859E-01 A.U. after 13 cycles Convg = 0.7603D-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 0.000168797 0.000068921 0.000351532 2 6 -0.000745248 -0.008847174 -0.004612738 3 6 0.000265614 -0.000178212 0.001231733 4 6 0.000159368 0.000196267 -0.001030217 5 6 -0.000520539 -0.009134750 0.000200664 6 6 -0.000425435 0.000078757 -0.000732727 7 1 -0.000051520 0.000006711 0.000136228 8 1 0.000160623 0.000064431 0.000142794 9 1 -0.001196523 0.002766630 0.000566871 10 1 0.000134833 0.000020329 -0.000054865 11 1 -0.000078707 0.000124071 -0.000130309 12 1 0.000036115 -0.002361839 -0.000114826 13 1 0.000070300 0.000432271 -0.000190975 14 1 0.000124586 -0.000039885 -0.000038506 15 6 0.002448944 0.008557780 -0.001177870 16 6 0.000904474 0.009526592 0.004508346 17 1 -0.000108691 0.000259842 0.000064560 18 1 -0.000077498 -0.000102588 0.000150950 19 6 -0.002350220 0.001070235 0.002066795 20 6 0.000806075 -0.003127927 0.000532923 21 8 -0.000100461 -0.000287436 -0.000247880 22 8 0.000298318 0.000705775 -0.000506324 23 8 0.000076794 0.000201200 -0.001116160 ------------------------------------------------------------------- Cartesian Forces: Max 0.009526592 RMS 0.002465574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008846879 RMS 0.001138720 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -1.53D-04 DEPred=-7.75D-05 R= 1.97D+00 SS= 1.41D+00 RLast= 9.56D-02 DXNew= 5.0218D+00 2.8693D-01 Trust test= 1.97D+00 RLast= 9.56D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00739 0.01077 0.01671 0.01841 0.02092 Eigenvalues --- 0.02111 0.02395 0.02450 0.02541 0.02597 Eigenvalues --- 0.02675 0.03076 0.03317 0.03798 0.04207 Eigenvalues --- 0.04574 0.05091 0.05741 0.05862 0.06892 Eigenvalues --- 0.07833 0.08778 0.09840 0.11313 0.12769 Eigenvalues --- 0.13251 0.14205 0.15028 0.15564 0.15724 Eigenvalues --- 0.15865 0.16309 0.18343 0.19495 0.20324 Eigenvalues --- 0.21393 0.21732 0.23858 0.29259 0.29880 Eigenvalues --- 0.30984 0.31197 0.32068 0.33396 0.33654 Eigenvalues --- 0.33680 0.33725 0.33823 0.34558 0.34877 Eigenvalues --- 0.35463 0.37883 0.40057 0.41944 0.44823 Eigenvalues --- 0.50616 0.53521 0.57155 0.61060 1.02153 Eigenvalues --- 1.648131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.52670353D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26294 0.41092 -0.50275 -0.62445 0.45334 Iteration 1 RMS(Cart)= 0.00710022 RMS(Int)= 0.00012313 Iteration 2 RMS(Cart)= 0.00005022 RMS(Int)= 0.00011368 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011368 Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000790 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000807 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81600 -0.00098 -0.00080 -0.00076 -0.00159 2.81441 R2 2.87672 -0.00077 0.00205 -0.00077 0.00139 2.87811 R3 2.13120 -0.00013 -0.00090 -0.00010 -0.00100 2.13020 R4 2.12083 -0.00025 0.00038 -0.00016 0.00034 2.12117 R5 2.61732 -0.00037 0.00070 0.00012 0.00080 2.61812 R6 2.08225 -0.00012 0.00021 -0.00015 0.00006 2.08230 R7 4.15740 0.00885 0.00000 0.00000 0.00000 4.15740 R8 2.66155 -0.00140 -0.00146 -0.00155 -0.00300 2.65855 R9 2.07771 -0.00010 0.00019 -0.00016 0.00002 2.07773 R10 2.61561 -0.00045 0.00033 0.00044 0.00079 2.61640 R11 2.07839 -0.00014 -0.00004 -0.00006 -0.00010 2.07829 R12 2.81470 -0.00054 0.00090 -0.00036 0.00058 2.81528 R13 2.08381 -0.00015 -0.00002 -0.00016 -0.00018 2.08363 R14 4.15740 0.00881 0.00000 0.00000 0.00000 4.15740 R15 2.12677 -0.00003 0.00046 0.00083 0.00117 2.12794 R16 2.12860 -0.00043 -0.00163 -0.00020 -0.00183 2.12677 R17 5.02858 -0.00185 -0.03257 -0.02325 -0.05581 4.97277 R18 5.28538 0.00066 -0.01009 0.01112 0.00106 5.28643 R19 4.34995 0.00163 -0.00586 0.00727 0.00126 4.35121 R20 2.64363 -0.00008 0.00244 0.00076 0.00320 2.64683 R21 2.06277 0.00014 0.00132 -0.00031 0.00101 2.06378 R22 2.81859 -0.00143 -0.00280 -0.00082 -0.00355 2.81504 R23 2.06482 -0.00004 -0.00002 -0.00009 -0.00010 2.06472 R24 2.81478 -0.00059 -0.00080 -0.00047 -0.00135 2.81343 R25 2.30670 -0.00036 0.00155 0.00001 0.00156 2.30826 R26 2.65942 0.00081 -0.00035 0.00058 0.00012 2.65954 R27 2.30473 0.00008 -0.00067 0.00024 -0.00043 2.30430 R28 2.66796 -0.00057 0.00425 -0.00083 0.00332 2.67128 A1 1.98087 0.00012 -0.00009 -0.00006 -0.00016 1.98071 A2 1.85743 -0.00029 0.00160 0.00147 0.00311 1.86054 A3 1.94799 0.00001 0.00189 -0.00326 -0.00153 1.94646 A4 1.90302 0.00006 0.00213 0.00018 0.00217 1.90519 A5 1.92039 0.00000 -0.00730 0.00129 -0.00580 1.91459 A6 1.84775 0.00009 0.00242 0.00051 0.00288 1.85063 A7 2.07842 0.00005 0.00133 0.00084 0.00216 2.08058 A8 2.02580 0.00004 0.00032 -0.00009 0.00026 2.02605 A9 2.11368 -0.00008 -0.00169 -0.00093 -0.00261 2.11107 A10 2.06109 -0.00001 0.00107 -0.00035 0.00074 2.06183 A11 2.11664 -0.00007 -0.00084 -0.00046 -0.00131 2.11534 A12 2.09120 0.00008 -0.00010 0.00089 0.00080 2.09200 A13 2.06663 0.00004 0.00005 -0.00022 -0.00011 2.06652 A14 2.09017 0.00001 -0.00032 0.00049 0.00015 2.09032 A15 2.11144 -0.00004 0.00026 -0.00042 -0.00019 2.11125 A16 2.11002 0.00007 -0.00038 -0.00063 -0.00102 2.10900 A17 2.10667 -0.00013 0.00040 -0.00003 0.00036 2.10703 A18 2.01613 0.00006 -0.00049 0.00049 0.00003 2.01616 A19 1.98171 -0.00024 0.00050 -0.00009 0.00040 1.98211 A20 1.91613 -0.00022 -0.00943 0.00050 -0.00864 1.90749 A21 1.90502 0.00021 0.00107 0.00020 0.00120 1.90622 A22 1.92407 0.00071 0.00054 0.00000 0.00028 1.92435 A23 1.87487 -0.00005 0.00061 0.00042 0.00112 1.87598 A24 1.85739 -0.00041 0.00750 -0.00109 0.00632 1.86371 A25 1.74192 0.00180 0.01015 0.00689 0.01724 1.75916 A26 1.39438 0.00188 0.00453 -0.00302 0.00146 1.39583 A27 1.95613 0.00148 0.00500 -0.00459 0.00042 1.95655 A28 1.69548 -0.00018 -0.00334 -0.00077 -0.00405 1.69143 A29 2.22113 0.00041 0.01508 0.00421 0.01919 2.24032 A30 2.21974 -0.00029 -0.01148 -0.00235 -0.01376 2.20598 A31 1.86854 0.00040 0.00108 -0.00009 0.00113 1.86966 A32 2.10778 -0.00024 0.00630 0.00124 0.00765 2.11543 A33 2.21379 -0.00004 -0.00332 -0.00052 -0.00387 2.20992 A34 1.87158 -0.00008 -0.00112 -0.00002 -0.00098 1.87060 A35 2.09698 0.00027 0.00176 0.00133 0.00299 2.09998 A36 1.56993 0.00048 -0.00210 0.00172 -0.00056 1.56937 A37 1.52204 -0.00073 -0.00285 -0.00342 -0.00619 1.51585 A38 2.34694 0.00068 -0.00068 0.00039 -0.00043 2.34651 A39 1.90251 -0.00029 0.00042 -0.00010 0.00041 1.90291 A40 2.03373 -0.00039 0.00027 -0.00030 0.00003 2.03376 A41 1.58316 0.00090 0.00102 0.00164 0.00241 1.58557 A42 1.57092 -0.00061 0.00151 -0.00127 0.00025 1.57117 A43 1.56901 0.00005 -0.00304 0.00094 -0.00179 1.56722 A44 2.35691 -0.00014 0.00634 -0.00081 0.00548 2.36239 A45 1.89992 0.00002 -0.00037 0.00008 -0.00016 1.89976 A46 2.02627 0.00012 -0.00601 0.00071 -0.00534 2.02093 A47 1.88181 -0.00002 -0.00062 0.00015 -0.00040 1.88141 D1 -0.66477 0.00009 0.00708 0.00268 0.00986 -0.65491 D2 2.85256 0.00006 0.00750 0.00339 0.01099 2.86355 D3 1.42835 0.00004 0.01072 0.00385 0.01455 1.44289 D4 -1.33751 0.00001 0.01115 0.00456 0.01568 -1.32183 D5 -2.84687 -0.00001 0.01546 0.00363 0.01899 -2.82788 D6 0.67046 -0.00005 0.01588 0.00435 0.02012 0.69058 D7 0.15316 -0.00014 -0.00809 -0.00519 -0.01333 0.13983 D8 -2.00938 -0.00072 -0.00184 -0.00550 -0.00741 -2.01679 D9 2.24413 -0.00022 -0.00621 -0.00459 -0.01081 2.23332 D10 -1.91385 0.00011 -0.01148 -0.00712 -0.01863 -1.93248 D11 2.20679 -0.00047 -0.00524 -0.00743 -0.01271 2.19408 D12 0.17712 0.00003 -0.00960 -0.00651 -0.01611 0.16100 D13 2.35000 -0.00003 -0.01155 -0.00855 -0.02008 2.32992 D14 0.18746 -0.00061 -0.00530 -0.00886 -0.01416 0.17330 D15 -1.84222 -0.00011 -0.00967 -0.00794 -0.01756 -1.85978 D16 0.80536 0.00080 -0.00786 0.00050 -0.00756 0.79780 D17 -1.41001 0.00063 -0.00351 0.00205 -0.00178 -1.41179 D18 2.81928 0.00051 -0.00366 0.00090 -0.00298 2.81630 D19 0.59078 0.00000 -0.00051 0.00032 -0.00027 0.59051 D20 -2.73178 -0.00001 0.00043 0.00085 0.00125 -2.73053 D21 -2.94599 0.00006 -0.00048 -0.00022 -0.00076 -2.94675 D22 0.01464 0.00005 0.00046 0.00031 0.00076 0.01540 D23 0.03055 -0.00003 -0.00336 -0.00039 -0.00377 0.02679 D24 2.98914 -0.00005 -0.00338 -0.00135 -0.00470 2.98444 D25 -2.93280 -0.00001 -0.00422 -0.00077 -0.00504 -2.93784 D26 0.02578 -0.00002 -0.00424 -0.00173 -0.00597 0.01981 D27 -0.55811 -0.00004 0.00193 -0.00227 -0.00027 -0.55838 D28 2.93411 -0.00002 0.00354 -0.00181 0.00181 2.93592 D29 2.76881 -0.00003 0.00201 -0.00140 0.00063 2.76944 D30 -0.02215 -0.00002 0.00362 -0.00093 0.00271 -0.01944 D31 0.43586 0.00011 0.00422 0.00513 0.00933 0.44519 D32 2.59408 0.00019 -0.00732 0.00572 -0.00150 2.59258 D33 -1.67216 0.00004 0.00206 0.00465 0.00680 -1.66537 D34 -3.03913 0.00006 0.00287 0.00460 0.00743 -3.03170 D35 -0.88091 0.00013 -0.00867 0.00519 -0.00340 -0.88431 D36 1.13603 -0.00002 0.00071 0.00413 0.00490 1.14092 D37 1.52260 -0.00029 -0.00128 -0.00103 -0.00217 1.52043 D38 1.53450 -0.00021 0.00239 -0.00101 0.00182 1.53632 D39 -0.67321 -0.00033 0.00444 -0.00127 0.00325 -0.66996 D40 -0.66131 -0.00025 0.00811 -0.00125 0.00724 -0.65407 D41 -2.70111 -0.00040 -0.00057 -0.00115 -0.00175 -2.70286 D42 -2.68921 -0.00032 0.00311 -0.00113 0.00224 -2.68698 D43 -0.12715 0.00011 0.00967 -0.00351 0.00624 -0.12091 D44 -2.48415 0.00025 0.00344 -0.00270 0.00072 -2.48342 D45 1.77277 0.00013 0.00935 -0.00342 0.00606 1.77883 D46 -1.31517 0.00044 -0.00346 0.00034 -0.00283 -1.31800 D47 1.29212 0.00018 -0.00857 0.00083 -0.00766 1.28446 D48 2.32583 0.00054 -0.00854 0.00051 -0.00785 2.31798 D49 -1.92298 0.00014 -0.00758 0.00020 -0.00762 -1.93060 D50 2.61525 -0.00013 0.00399 0.00011 0.00404 2.61929 D51 -1.00099 0.00026 -0.00132 0.00225 0.00100 -0.99998 D52 0.00734 -0.00019 -0.00261 -0.00333 -0.00593 0.00141 D53 2.67429 0.00020 -0.00792 -0.00118 -0.00896 2.66532 D54 -2.69338 0.00016 0.00384 -0.00092 0.00288 -2.69051 D55 -0.02644 0.00056 -0.00147 0.00123 -0.00015 -0.02659 D56 -3.12898 -0.00039 0.00952 -0.00358 0.00586 -3.12312 D57 0.01766 -0.00038 0.00143 -0.00165 -0.00034 0.01731 D58 0.41941 -0.00003 0.02069 -0.00030 0.02052 0.43993 D59 -2.71714 -0.00002 0.01260 0.00164 0.01431 -2.70283 D60 1.60016 -0.00022 -0.00172 0.00112 -0.00051 1.59965 D61 -3.09967 -0.00017 0.00150 0.00095 0.00242 -3.09725 D62 0.02703 -0.00057 0.00111 -0.00044 0.00056 0.02759 D63 -1.97816 0.00005 -0.00806 0.00253 -0.00545 -1.98361 D64 -0.39480 0.00010 -0.00484 0.00236 -0.00252 -0.39732 D65 2.73190 -0.00030 -0.00523 0.00097 -0.00438 2.72752 D66 1.59953 -0.00018 -0.00335 0.00267 -0.00052 1.59901 D67 -0.00061 0.00002 -0.00077 0.00136 0.00070 0.00009 D68 -3.13818 0.00002 -0.00737 0.00290 -0.00425 3.14075 D69 -1.59903 -0.00064 -0.00021 -0.00266 -0.00274 -1.60177 D70 -0.01578 0.00033 -0.00015 -0.00060 -0.00081 -0.01659 D71 3.11410 0.00001 -0.00038 -0.00171 -0.00217 3.11193 Item Value Threshold Converged? Maximum Force 0.002258 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.038779 0.001800 NO RMS Displacement 0.007101 0.001200 NO Predicted change in Energy=-9.801022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601807 -1.439518 -1.190903 2 6 0 -0.656296 -0.717479 -1.528417 3 6 0 -1.811203 -1.003484 -0.818581 4 6 0 -1.687558 -1.339738 0.541880 5 6 0 -0.424495 -1.336264 1.108983 6 6 0 0.776256 -1.690055 0.301218 7 1 0 -0.705464 -0.274949 -2.536359 8 1 0 0.559874 -2.428770 -1.729723 9 1 0 1.503610 -0.905538 -1.592856 10 1 0 -2.588275 -1.426257 1.166978 11 1 0 -0.297701 -1.402015 2.202303 12 1 0 1.675909 -1.122714 0.671017 13 1 0 0.988367 -2.782181 0.471175 14 1 0 -2.805369 -0.810390 -1.246622 15 6 0 -0.287477 0.852514 0.934397 16 6 0 -0.392623 1.168129 -0.426168 17 1 0 -1.083256 0.922115 1.679099 18 1 0 -1.283563 1.531229 -0.944010 19 6 0 1.142671 1.022716 1.314887 20 6 0 0.963230 1.572061 -0.889887 21 8 0 1.437386 1.973648 -1.939077 22 8 0 1.777250 0.868769 2.347174 23 8 0 1.868127 1.457643 0.190059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489323 0.000000 3 C 2.480195 1.385452 0.000000 4 C 2.872923 2.395170 1.406844 0.000000 5 C 2.520602 2.718917 2.397750 1.384538 0.000000 6 C 1.523032 2.519063 2.901771 2.500204 1.489784 7 H 2.208038 1.101906 2.168913 3.402035 3.807079 8 H 1.127255 2.109055 2.912666 3.375962 3.196999 9 H 1.122474 2.169035 3.405448 3.863829 3.347095 10 H 3.966913 3.391174 2.173712 1.099784 2.166427 11 H 3.510607 3.809915 3.402242 2.166237 1.102609 12 H 2.172741 3.231239 3.793820 3.372934 2.156180 13 H 2.171330 3.311538 3.558767 3.040759 2.119824 14 H 3.465221 2.169459 1.099486 2.174501 3.390278 15 C 3.249790 2.943868 2.973113 2.630640 2.200001 16 C 2.893706 2.199999 2.623407 2.983852 2.937633 17 H 4.080889 3.627496 3.236703 2.602773 2.420594 18 H 3.527168 2.406592 2.592086 3.257842 3.629779 19 C 3.554450 3.788000 4.169238 3.766819 2.839576 20 C 3.048089 2.876209 3.786291 4.189894 3.792047 21 O 3.592723 3.434284 4.546664 5.186420 4.869578 22 O 4.384956 4.843401 5.138514 4.487926 3.353053 23 O 3.450241 3.749270 4.540041 4.537842 3.729135 6 7 8 9 10 6 C 0.000000 7 H 3.499981 0.000000 8 H 2.171921 2.625012 0.000000 9 H 2.175322 2.483516 1.797110 0.000000 10 H 3.484135 4.311055 4.393945 4.962998 0.000000 11 H 2.202379 4.887889 4.153370 4.230182 2.513804 12 H 1.126056 4.083736 2.952095 2.280783 4.303647 13 H 1.125440 4.266209 2.269903 2.836809 3.887806 14 H 3.999707 2.521848 3.765288 4.323913 2.500378 15 C 2.827915 3.673150 4.310727 3.561706 3.246623 16 C 3.172473 2.575510 3.942612 3.042525 3.753644 17 H 3.489953 4.398383 5.054540 4.553886 2.835878 18 H 4.021209 2.476298 4.438152 3.758613 3.860734 19 C 2.919060 4.464486 4.639187 3.507622 4.465345 20 C 3.477800 2.984436 4.107879 2.631478 5.082695 21 O 4.344967 3.163027 4.493900 2.900684 6.116607 22 O 3.425712 5.596503 5.383015 4.329766 5.071273 23 O 3.333548 4.130206 4.527835 2.982664 5.397292 11 12 13 14 15 11 H 0.000000 12 H 2.513560 0.000000 13 H 2.560397 1.807341 0.000000 14 H 4.305055 4.884336 4.607735 0.000000 15 C 2.586618 2.797460 3.879867 3.723154 0.000000 16 C 3.677432 3.275760 4.279873 3.226303 1.400644 17 H 2.508470 3.579182 4.412767 3.811443 1.092103 18 H 4.413064 4.290711 5.076409 2.809030 2.231872 19 C 2.956603 2.302560 3.900372 5.050607 1.489653 20 C 4.471769 3.194706 4.562077 4.472770 2.325946 21 O 5.617531 4.056716 5.350593 5.121653 3.533970 22 O 3.079427 2.604953 4.179850 6.060969 2.501859 23 O 4.113098 2.631826 4.339252 5.389767 2.359417 16 17 18 19 20 16 C 0.000000 17 H 2.229270 0.000000 18 H 1.092600 2.700342 0.000000 19 C 2.325843 2.257769 3.353776 0.000000 20 C 1.488803 3.348167 2.247815 2.279256 0.000000 21 O 2.507327 4.533272 2.930777 3.402854 1.219384 22 O 3.534033 2.937969 4.543052 1.221477 3.411130 23 O 2.361048 3.348834 3.350325 1.407368 1.413582 21 22 23 21 O 0.000000 22 O 4.439393 0.000000 23 O 2.232716 2.237895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058024 -0.757850 1.462048 2 6 0 -1.393689 -1.363427 0.143455 3 6 0 -2.283768 -0.710251 -0.693562 4 6 0 -2.289262 0.696570 -0.687929 5 6 0 -1.385028 1.355430 0.127676 6 6 0 -0.950721 0.760890 1.422804 7 1 0 -1.218196 -2.447184 0.049273 8 1 0 -1.883415 -1.052215 2.171120 9 1 0 -0.114523 -1.192945 1.886837 10 1 0 -2.873681 1.243323 -1.442276 11 1 0 -1.219725 2.440640 0.024037 12 1 0 0.108091 1.065169 1.655897 13 1 0 -1.600143 1.199154 2.230759 14 1 0 -2.848117 -1.256841 -1.462731 15 6 0 0.307490 0.687045 -1.108709 16 6 0 0.309884 -0.713437 -1.087539 17 1 0 -0.077623 1.322331 -1.909201 18 1 0 -0.070954 -1.377672 -1.866981 19 6 0 1.423431 1.140860 -0.232471 20 6 0 1.449431 -1.138245 -0.228757 21 8 0 1.935224 -2.206601 0.102177 22 8 0 1.851381 2.231991 0.111473 23 8 0 2.090873 0.013453 0.281496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153829 0.8732904 0.6720037 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8761387933 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.499412960519E-01 A.U. after 13 cycles Convg = 0.6304D-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 0.000535084 0.000068211 0.000998902 2 6 -0.001050096 -0.008067758 -0.004549299 3 6 0.000114747 0.000064567 0.000319475 4 6 0.000204051 0.000203835 -0.000108310 5 6 -0.000099643 -0.008299346 0.000333984 6 6 -0.000573009 0.001168990 -0.001286087 7 1 0.000066069 0.000092618 0.000110017 8 1 0.000124607 -0.000004259 0.000117866 9 1 -0.001184100 0.002497117 0.000009994 10 1 0.000090622 -0.000115084 0.000026518 11 1 -0.000093516 0.000139537 -0.000084956 12 1 -0.000159005 -0.003037102 0.000466849 13 1 0.000300839 0.000209318 -0.000004561 14 1 0.000063184 0.000008235 -0.000034793 15 6 0.000375489 0.008321741 -0.002532131 16 6 0.001226212 0.008819521 0.004692767 17 1 0.000621382 -0.000527110 0.000479433 18 1 0.000048093 -0.000108712 -0.000055096 19 6 -0.000590786 0.000616587 0.003242391 20 6 0.001882644 -0.002933651 0.001613664 21 8 -0.000481071 -0.000258967 -0.000944603 22 8 -0.000448423 0.001111056 -0.001740759 23 8 -0.000973371 0.000030658 -0.001071266 ------------------------------------------------------------------- Cartesian Forces: Max 0.008819521 RMS 0.002377037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007919681 RMS 0.001024795 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -1.19D-04 DEPred=-9.80D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 9.77D-02 DXNew= 5.0218D+00 2.9314D-01 Trust test= 1.21D+00 RLast= 9.77D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00642 0.00940 0.01638 0.01849 0.02054 Eigenvalues --- 0.02101 0.02400 0.02447 0.02560 0.02636 Eigenvalues --- 0.02653 0.03051 0.03366 0.03702 0.04244 Eigenvalues --- 0.04530 0.05011 0.05598 0.05797 0.06921 Eigenvalues --- 0.07283 0.08791 0.09986 0.11476 0.12311 Eigenvalues --- 0.12762 0.14197 0.15017 0.15458 0.15717 Eigenvalues --- 0.15851 0.16304 0.18401 0.19770 0.20329 Eigenvalues --- 0.21641 0.21908 0.23408 0.29183 0.30293 Eigenvalues --- 0.30960 0.31264 0.32321 0.33441 0.33649 Eigenvalues --- 0.33660 0.33720 0.33805 0.34351 0.34903 Eigenvalues --- 0.35335 0.38426 0.40471 0.41652 0.45372 Eigenvalues --- 0.49776 0.53309 0.57325 0.59998 1.02372 Eigenvalues --- 1.684471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.02471188D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66882 -0.53662 -0.33048 0.08883 0.10945 Iteration 1 RMS(Cart)= 0.00742057 RMS(Int)= 0.00006205 Iteration 2 RMS(Cart)= 0.00004429 RMS(Int)= 0.00004871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004871 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000525 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81441 -0.00053 -0.00098 0.00038 -0.00063 2.81378 R2 2.87811 -0.00070 0.00121 -0.00047 0.00080 2.87891 R3 2.13020 -0.00006 -0.00052 -0.00017 -0.00069 2.12951 R4 2.12117 -0.00007 0.00019 0.00011 0.00036 2.12153 R5 2.61812 -0.00023 0.00091 0.00045 0.00135 2.61947 R6 2.08230 -0.00007 0.00010 0.00011 0.00021 2.08251 R7 4.15740 0.00792 0.00000 0.00000 0.00000 4.15740 R8 2.65855 -0.00033 -0.00188 0.00035 -0.00152 2.65703 R9 2.07773 -0.00004 0.00010 0.00004 0.00015 2.07787 R10 2.61640 -0.00033 0.00073 0.00038 0.00112 2.61752 R11 2.07829 -0.00005 -0.00006 0.00009 0.00003 2.07832 R12 2.81528 -0.00064 0.00026 -0.00009 0.00020 2.81549 R13 2.08363 -0.00010 -0.00009 -0.00007 -0.00017 2.08346 R14 4.15740 0.00761 0.00000 0.00000 0.00000 4.15740 R15 2.12794 -0.00054 0.00092 0.00046 0.00135 2.12929 R16 2.12677 -0.00015 -0.00164 0.00022 -0.00142 2.12536 R17 4.97277 -0.00160 -0.04064 -0.02588 -0.06651 4.90626 R18 5.28643 0.00078 -0.01527 0.01248 -0.00274 5.28370 R19 4.35121 0.00153 -0.00597 0.00876 0.00273 4.35394 R20 2.64683 -0.00063 0.00239 0.00021 0.00258 2.64942 R21 2.06378 -0.00016 0.00111 -0.00015 0.00096 2.06473 R22 2.81504 -0.00073 -0.00335 0.00025 -0.00309 2.81195 R23 2.06472 -0.00005 -0.00027 -0.00006 -0.00034 2.06438 R24 2.81343 -0.00066 -0.00119 0.00037 -0.00087 2.81256 R25 2.30826 -0.00184 0.00088 -0.00047 0.00042 2.30867 R26 2.65954 0.00045 0.00165 0.00023 0.00184 2.66138 R27 2.30430 0.00054 -0.00005 0.00026 0.00021 2.30451 R28 2.67128 -0.00112 0.00122 -0.00050 0.00068 2.67196 A1 1.98071 0.00019 -0.00008 0.00035 0.00028 1.98099 A2 1.86054 -0.00032 0.00227 0.00072 0.00299 1.86353 A3 1.94646 -0.00007 -0.00146 -0.00208 -0.00355 1.94291 A4 1.90519 0.00005 0.00070 -0.00009 0.00058 1.90577 A5 1.91459 0.00007 -0.00236 0.00071 -0.00160 1.91299 A6 1.85063 0.00007 0.00122 0.00042 0.00163 1.85226 A7 2.08058 -0.00001 0.00167 0.00079 0.00244 2.08302 A8 2.02605 0.00001 0.00057 -0.00012 0.00046 2.02652 A9 2.11107 0.00005 -0.00183 -0.00019 -0.00201 2.10905 A10 2.06183 -0.00013 0.00094 0.00000 0.00092 2.06275 A11 2.11534 0.00000 -0.00135 -0.00039 -0.00174 2.11360 A12 2.09200 0.00013 0.00087 0.00040 0.00127 2.09327 A13 2.06652 0.00002 0.00011 -0.00008 0.00006 2.06658 A14 2.09032 0.00009 0.00023 0.00070 0.00092 2.09124 A15 2.11125 -0.00009 -0.00028 -0.00036 -0.00065 2.11060 A16 2.10900 0.00008 -0.00021 -0.00048 -0.00069 2.10831 A17 2.10703 -0.00016 0.00008 -0.00026 -0.00018 2.10685 A18 2.01616 0.00008 0.00022 0.00046 0.00069 2.01686 A19 1.98211 -0.00005 0.00071 0.00044 0.00110 1.98321 A20 1.90749 -0.00005 -0.00444 0.00048 -0.00389 1.90360 A21 1.90622 0.00023 0.00074 0.00009 0.00077 1.90698 A22 1.92435 0.00048 -0.00304 0.00041 -0.00270 1.92165 A23 1.87598 -0.00012 0.00213 -0.00029 0.00192 1.87791 A24 1.86371 -0.00052 0.00435 -0.00125 0.00309 1.86680 A25 1.75916 0.00160 0.01019 0.00676 0.01702 1.77619 A26 1.39583 0.00153 0.00515 -0.00393 0.00123 1.39707 A27 1.95655 0.00128 0.00623 -0.00541 0.00090 1.95745 A28 1.69143 -0.00012 0.00018 -0.00108 -0.00091 1.69052 A29 2.24032 -0.00018 0.01184 0.00135 0.01319 2.25351 A30 2.20598 0.00040 -0.01040 -0.00014 -0.01057 2.19541 A31 1.86966 0.00014 0.00112 -0.00002 0.00108 1.87075 A32 2.11543 -0.00060 0.00418 0.00028 0.00434 2.11977 A33 2.20992 0.00004 -0.00265 -0.00009 -0.00275 2.20717 A34 1.87060 0.00017 -0.00084 -0.00007 -0.00084 1.86975 A35 2.09998 -0.00001 0.00341 0.00075 0.00419 2.10417 A36 1.56937 0.00038 0.00512 0.00141 0.00648 1.57585 A37 1.51585 -0.00051 -0.00334 -0.00372 -0.00701 1.50884 A38 2.34651 0.00079 0.00134 0.00073 0.00203 2.34854 A39 1.90291 -0.00043 -0.00015 -0.00014 -0.00025 1.90267 A40 2.03376 -0.00035 -0.00126 -0.00059 -0.00178 2.03198 A41 1.58557 0.00074 0.00368 0.00171 0.00531 1.59087 A42 1.57117 -0.00059 -0.00397 -0.00278 -0.00669 1.56448 A43 1.56722 0.00017 -0.00033 0.00081 0.00053 1.56775 A44 2.36239 -0.00070 0.00292 -0.00123 0.00172 2.36411 A45 1.89976 -0.00005 0.00022 0.00003 0.00027 1.90003 A46 2.02093 0.00074 -0.00315 0.00121 -0.00196 2.01896 A47 1.88141 0.00019 -0.00034 0.00021 -0.00013 1.88128 D1 -0.65491 0.00016 0.00742 0.00494 0.01239 -0.64252 D2 2.86355 0.00001 0.00670 0.00368 0.01040 2.87395 D3 1.44289 0.00011 0.00978 0.00552 0.01531 1.45821 D4 -1.32183 -0.00003 0.00906 0.00427 0.01332 -1.30851 D5 -2.82788 -0.00003 0.01180 0.00537 0.01714 -2.81074 D6 0.69058 -0.00018 0.01108 0.00412 0.01515 0.70573 D7 0.13983 -0.00014 -0.00731 -0.00639 -0.01374 0.12609 D8 -2.01679 -0.00069 -0.00047 -0.00759 -0.00808 -2.02487 D9 2.23332 -0.00017 -0.00362 -0.00641 -0.01002 2.22329 D10 -1.93248 0.00011 -0.01062 -0.00746 -0.01809 -1.95057 D11 2.19408 -0.00044 -0.00377 -0.00866 -0.01243 2.18166 D12 0.16100 0.00009 -0.00692 -0.00747 -0.01437 0.14663 D13 2.32992 -0.00003 -0.01114 -0.00831 -0.01947 2.31045 D14 0.17330 -0.00058 -0.00430 -0.00952 -0.01382 0.15949 D15 -1.85978 -0.00006 -0.00745 -0.00833 -0.01576 -1.87554 D16 0.79780 0.00093 -0.00430 0.00079 -0.00351 0.79430 D17 -1.41179 0.00069 -0.00135 0.00133 -0.00006 -1.41185 D18 2.81630 0.00056 -0.00163 0.00083 -0.00083 2.81548 D19 0.59051 -0.00013 -0.00200 -0.00091 -0.00294 0.58757 D20 -2.73053 -0.00010 0.00093 -0.00084 0.00006 -2.73047 D21 -2.94675 0.00001 -0.00066 0.00044 -0.00025 -2.94699 D22 0.01540 0.00004 0.00226 0.00050 0.00275 0.01815 D23 0.02679 -0.00006 -0.00223 -0.00128 -0.00352 0.02326 D24 2.98444 0.00003 -0.00188 0.00024 -0.00162 2.98282 D25 -2.93784 -0.00007 -0.00487 -0.00126 -0.00617 -2.94401 D26 0.01981 0.00002 -0.00452 0.00026 -0.00427 0.01555 D27 -0.55838 0.00005 0.00212 -0.00054 0.00161 -0.55677 D28 2.93592 0.00003 0.00172 0.00033 0.00208 2.93800 D29 2.76944 -0.00006 0.00171 -0.00219 -0.00048 2.76896 D30 -0.01944 -0.00008 0.00131 -0.00133 -0.00001 -0.01945 D31 0.44519 0.00007 0.00310 0.00464 0.00774 0.45293 D32 2.59258 0.00033 -0.00455 0.00590 0.00141 2.59399 D33 -1.66537 -0.00010 0.00023 0.00446 0.00473 -1.66063 D34 -3.03170 0.00004 0.00347 0.00370 0.00714 -3.02456 D35 -0.88431 0.00030 -0.00418 0.00495 0.00081 -0.88351 D36 1.14092 -0.00014 0.00060 0.00351 0.00413 1.14506 D37 1.52043 -0.00035 -0.00308 -0.00096 -0.00392 1.51651 D38 1.53632 -0.00027 -0.00289 -0.00110 -0.00382 1.53250 D39 -0.66996 -0.00059 0.00137 -0.00213 -0.00075 -0.67071 D40 -0.65407 -0.00050 0.00155 -0.00228 -0.00064 -0.65472 D41 -2.70286 -0.00040 -0.00211 -0.00130 -0.00336 -2.70622 D42 -2.68698 -0.00032 -0.00192 -0.00144 -0.00325 -2.69023 D43 -0.12091 -0.00016 0.00489 -0.00256 0.00236 -0.11855 D44 -2.48342 0.00054 0.00198 -0.00130 0.00072 -2.48270 D45 1.77883 -0.00021 0.00514 -0.00252 0.00265 1.78148 D46 -1.31800 0.00009 0.00070 0.00089 0.00163 -1.31638 D47 1.28446 0.00040 -0.00157 0.00083 -0.00067 1.28379 D48 2.31798 0.00064 0.00095 0.00112 0.00216 2.32014 D49 -1.93060 0.00027 -0.00031 0.00055 0.00015 -1.93045 D50 2.61929 -0.00009 0.00149 0.00046 0.00190 2.62119 D51 -0.99998 0.00034 0.00254 0.00195 0.00451 -0.99547 D52 0.00141 -0.00014 -0.00634 -0.00015 -0.00637 -0.00496 D53 2.66532 0.00030 -0.00529 0.00134 -0.00376 2.66156 D54 -2.69051 0.00018 0.00394 -0.00052 0.00340 -2.68711 D55 -0.02659 0.00061 0.00499 0.00097 0.00601 -0.02058 D56 -3.12312 -0.00041 -0.00396 -0.00255 -0.00657 -3.12969 D57 0.01731 -0.00042 -0.00492 -0.00163 -0.00660 0.01071 D58 0.43993 -0.00042 0.00993 -0.00278 0.00728 0.44721 D59 -2.70283 -0.00042 0.00897 -0.00185 0.00724 -2.69558 D60 1.59965 -0.00019 -0.00262 0.00143 -0.00120 1.59844 D61 -3.09725 -0.00029 -0.00442 -0.00083 -0.00530 -3.10256 D62 0.02759 -0.00062 -0.00355 -0.00001 -0.00358 0.02401 D63 -1.98361 0.00023 -0.00353 0.00255 -0.00094 -1.98455 D64 -0.39732 0.00012 -0.00533 0.00030 -0.00504 -0.40236 D65 2.72752 -0.00020 -0.00445 0.00111 -0.00331 2.72420 D66 1.59901 -0.00018 -0.00224 0.00259 0.00043 1.59944 D67 0.00009 0.00002 0.00268 0.00161 0.00433 0.00442 D68 3.14075 0.00002 0.00182 0.00235 0.00430 -3.13813 D69 -1.60177 -0.00048 -0.00339 -0.00310 -0.00639 -1.60816 D70 -0.01659 0.00036 0.00040 -0.00101 -0.00060 -0.01719 D71 3.11193 0.00009 0.00120 -0.00040 0.00077 3.11270 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.043979 0.001800 NO RMS Displacement 0.007422 0.001200 NO Predicted change in Energy=-7.797327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602566 -1.432047 -1.191629 2 6 0 -0.660129 -0.718401 -1.528377 3 6 0 -1.813920 -1.006266 -0.816088 4 6 0 -1.688888 -1.339970 0.544040 5 6 0 -0.424542 -1.336942 1.109732 6 6 0 0.774453 -1.691820 0.299640 7 1 0 -0.714035 -0.277794 -2.537039 8 1 0 0.575222 -2.416968 -1.738499 9 1 0 1.499290 -0.882266 -1.584063 10 1 0 -2.588419 -1.426284 1.170905 11 1 0 -0.296547 -1.402812 2.202816 12 1 0 1.674392 -1.124411 0.670806 13 1 0 0.984700 -2.784373 0.464120 14 1 0 -2.808439 -0.818243 -1.245762 15 6 0 -0.285828 0.851750 0.935396 16 6 0 -0.390946 1.166772 -0.426715 17 1 0 -1.087016 0.933467 1.673784 18 1 0 -1.282509 1.531863 -0.941700 19 6 0 1.142265 1.022106 1.317134 20 6 0 0.966579 1.562480 -0.891156 21 8 0 1.445366 1.956268 -1.941328 22 8 0 1.776760 0.874810 2.350703 23 8 0 1.870832 1.448552 0.189851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488988 0.000000 3 C 2.482282 1.386166 0.000000 4 C 2.876072 2.395748 1.406037 0.000000 5 C 2.521955 2.719873 2.397603 1.385130 0.000000 6 C 1.523453 2.519368 2.900777 2.500316 1.489892 7 H 2.208136 1.102016 2.168430 3.401706 3.808482 8 H 1.126891 2.110775 2.923854 3.390591 3.205995 9 H 1.122666 2.166343 3.403311 3.860414 3.341316 10 H 3.970388 3.391980 2.173570 1.099802 2.166584 11 H 3.511625 3.810828 3.401977 2.166587 1.102522 12 H 2.170741 3.232838 3.793829 3.372565 2.154844 13 H 2.171708 3.308133 3.554275 3.039862 2.120810 14 H 3.466214 2.169119 1.099564 2.174623 3.391218 15 C 3.244874 2.945446 2.975732 2.631610 2.200001 16 C 2.885485 2.199999 2.626511 2.985092 2.937751 17 H 4.081781 3.628325 3.238892 2.609040 2.431416 18 H 3.521467 2.407329 2.596203 3.258833 3.629672 19 C 3.550780 3.791428 4.171806 3.767295 2.839544 20 C 3.031498 2.873090 3.786194 4.187542 3.787534 21 O 3.571140 3.428920 4.545956 5.183222 4.863204 22 O 4.387305 4.850156 5.143928 4.492215 3.358212 23 O 3.437272 3.748834 4.540423 4.535737 3.724768 6 7 8 9 10 6 C 0.000000 7 H 3.501687 0.000000 8 H 2.172451 2.622196 0.000000 9 H 2.174650 2.484423 1.798072 0.000000 10 H 3.484038 4.310591 4.410750 4.959352 0.000000 11 H 2.202872 4.889394 4.162026 4.223322 2.513577 12 H 1.126769 4.087984 2.946800 2.274583 4.302649 13 H 1.124691 4.263284 2.270284 2.842159 3.887303 14 H 3.998565 2.519129 3.774636 4.321467 2.501680 15 C 2.828096 3.676551 4.309946 3.541345 3.247588 16 C 3.171324 2.577717 3.936680 3.018444 3.755691 17 H 3.499353 4.397419 5.062818 4.538660 2.841747 18 H 4.020466 2.478533 4.436137 3.738857 3.862529 19 C 2.921640 4.471044 4.635263 3.488702 4.464751 20 C 3.470645 2.986637 4.087438 2.596282 5.081615 21 O 4.333660 3.163687 4.463573 2.861437 6.115478 22 O 3.434978 5.605584 5.385264 4.318181 5.073632 23 O 3.328068 4.134941 4.509920 2.952545 5.395560 11 12 13 14 15 11 H 0.000000 12 H 2.511804 0.000000 13 H 2.563857 1.809383 0.000000 14 H 4.306276 4.884952 4.601876 0.000000 15 C 2.586410 2.796012 3.880429 3.729597 0.000000 16 C 3.677785 3.274095 4.277562 3.233481 1.402011 17 H 2.522482 3.586949 4.424661 3.815172 1.092610 18 H 4.412756 4.289433 5.074097 2.818495 2.231461 19 C 2.955476 2.304005 3.904068 5.056025 1.488017 20 C 4.467785 3.187493 4.553266 4.477092 2.325930 21 O 5.611738 4.045527 5.335923 5.126069 3.534478 22 O 3.083509 2.613316 4.192395 6.068364 2.501578 23 O 4.108507 2.624890 4.333371 5.393971 2.358642 16 17 18 19 20 16 C 0.000000 17 H 2.225093 0.000000 18 H 1.092422 2.690177 0.000000 19 C 2.326516 2.259369 3.352867 0.000000 20 C 1.488343 3.345419 2.249865 2.280223 0.000000 21 O 2.507868 4.530796 2.936099 3.403249 1.219494 22 O 3.535286 2.943275 4.542110 1.221698 3.411589 23 O 2.361185 3.349064 3.351255 1.408343 1.413941 21 22 23 21 O 0.000000 22 O 4.438570 0.000000 23 O 2.231753 2.237702 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049258 -0.765271 1.455379 2 6 0 -1.400856 -1.359485 0.136147 3 6 0 -2.291338 -0.694955 -0.692647 4 6 0 -2.288320 0.711016 -0.679355 5 6 0 -1.378392 1.360295 0.138603 6 6 0 -0.944521 0.754344 1.428703 7 1 0 -1.234740 -2.444010 0.032954 8 1 0 -1.861625 -1.068035 2.175294 9 1 0 -0.096683 -1.201511 1.858708 10 1 0 -2.871822 1.266266 -1.428213 11 1 0 -1.208329 2.445305 0.041728 12 1 0 0.116689 1.054302 1.659936 13 1 0 -1.591721 1.185180 2.241378 14 1 0 -2.864606 -1.235204 -1.459807 15 6 0 0.308419 0.692642 -1.105950 16 6 0 0.304568 -0.709295 -1.092177 17 1 0 -0.072137 1.324746 -1.911816 18 1 0 -0.080120 -1.365188 -1.876528 19 6 0 1.427970 1.137840 -0.232681 20 6 0 1.440130 -1.142350 -0.233033 21 8 0 1.919842 -2.213333 0.098689 22 8 0 1.866499 2.224898 0.111618 23 8 0 2.087994 0.004617 0.280746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2157317 0.8741676 0.6723580 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9528782991 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500854397013E-01 A.U. after 13 cycles Convg = 0.4801D-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 0.000464542 0.000090079 0.001286032 2 6 -0.001574244 -0.007649336 -0.003922370 3 6 0.000492678 0.000119813 -0.000306760 4 6 0.000526962 0.000106787 0.000260364 5 6 -0.000335110 -0.007617243 0.000059935 6 6 -0.000353988 0.002163218 -0.001381925 7 1 0.000165864 0.000063592 0.000146670 8 1 0.000043208 -0.000028274 0.000060352 9 1 -0.001014747 0.002181059 -0.000168200 10 1 0.000074737 -0.000109737 -0.000010211 11 1 -0.000076628 0.000137317 -0.000076230 12 1 -0.000272409 -0.003511089 0.000535363 13 1 0.000350467 -0.000018438 0.000128732 14 1 0.000057422 0.000060557 0.000081395 15 6 -0.001334729 0.008522867 -0.003395773 16 6 0.001528053 0.007861924 0.005092227 17 1 0.001138128 -0.001130817 0.000762963 18 1 0.000157811 0.000009915 -0.000235716 19 6 0.000808142 0.000657803 0.003187738 20 6 0.002354578 -0.002638089 0.001712457 21 8 -0.000711342 -0.000236758 -0.001004516 22 8 -0.000827502 0.001049872 -0.002101825 23 8 -0.001661895 -0.000085023 -0.000710701 ------------------------------------------------------------------- Cartesian Forces: Max 0.008522867 RMS 0.002345445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007351341 RMS 0.000972239 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -1.44D-04 DEPred=-7.80D-05 R= 1.85D+00 SS= 1.41D+00 RLast= 9.61D-02 DXNew= 5.0218D+00 2.8818D-01 Trust test= 1.85D+00 RLast= 9.61D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00457 0.00907 0.01582 0.01837 0.01979 Eigenvalues --- 0.02098 0.02370 0.02416 0.02523 0.02600 Eigenvalues --- 0.02700 0.02940 0.03407 0.03490 0.04258 Eigenvalues --- 0.04381 0.04884 0.05429 0.05804 0.06705 Eigenvalues --- 0.06958 0.08903 0.10057 0.11078 0.12369 Eigenvalues --- 0.13016 0.14295 0.15010 0.15358 0.15716 Eigenvalues --- 0.15863 0.16308 0.17915 0.19952 0.20440 Eigenvalues --- 0.21608 0.22234 0.22664 0.29165 0.30538 Eigenvalues --- 0.30906 0.31295 0.32229 0.33392 0.33647 Eigenvalues --- 0.33671 0.33716 0.33859 0.34476 0.34975 Eigenvalues --- 0.35261 0.39319 0.41440 0.41570 0.45621 Eigenvalues --- 0.49000 0.53258 0.57629 0.62723 1.02148 Eigenvalues --- 1.703841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.78037248D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.44084 -2.93138 0.21011 0.48351 -0.20307 Iteration 1 RMS(Cart)= 0.01808045 RMS(Int)= 0.00020677 Iteration 2 RMS(Cart)= 0.00025218 RMS(Int)= 0.00005267 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005267 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81378 -0.00048 -0.00067 -0.00071 -0.00138 2.81240 R2 2.87891 -0.00085 0.00039 0.00008 0.00046 2.87937 R3 2.12951 -0.00001 -0.00110 -0.00008 -0.00118 2.12834 R4 2.12153 0.00007 0.00085 0.00008 0.00102 2.12255 R5 2.61947 -0.00074 0.00238 -0.00098 0.00143 2.62091 R6 2.08251 -0.00012 0.00037 -0.00024 0.00014 2.08264 R7 4.15740 0.00735 0.00000 0.00000 0.00000 4.15740 R8 2.65703 -0.00015 -0.00239 -0.00080 -0.00315 2.65387 R9 2.07787 -0.00007 0.00028 -0.00022 0.00006 2.07793 R10 2.61752 -0.00066 0.00197 -0.00034 0.00164 2.61916 R11 2.07832 -0.00006 0.00012 -0.00024 -0.00013 2.07820 R12 2.81549 -0.00072 0.00016 -0.00038 -0.00025 2.81523 R13 2.08346 -0.00009 -0.00037 0.00006 -0.00032 2.08315 R14 4.15740 0.00681 0.00000 0.00000 0.00000 4.15740 R15 2.12929 -0.00099 0.00284 -0.00111 0.00167 2.13095 R16 2.12536 0.00010 -0.00214 0.00071 -0.00143 2.12392 R17 4.90626 -0.00136 -0.12671 -0.03649 -0.16323 4.74303 R18 5.28370 0.00091 -0.00425 0.02865 0.02446 5.30815 R19 4.35394 0.00142 0.00754 0.01786 0.02541 4.37935 R20 2.64942 -0.00115 0.00432 -0.00090 0.00338 2.65280 R21 2.06473 -0.00040 0.00158 -0.00046 0.00113 2.06586 R22 2.81195 -0.00011 -0.00465 0.00011 -0.00456 2.80738 R23 2.06438 -0.00001 -0.00071 0.00001 -0.00070 2.06368 R24 2.81256 -0.00066 -0.00096 -0.00042 -0.00141 2.81115 R25 2.30867 -0.00233 0.00002 0.00014 0.00016 2.30884 R26 2.66138 -0.00011 0.00404 -0.00043 0.00356 2.66494 R27 2.30451 0.00051 0.00083 -0.00039 0.00044 2.30495 R28 2.67196 -0.00136 -0.00019 -0.00091 -0.00107 2.67089 A1 1.98099 0.00017 0.00033 0.00032 0.00040 1.98139 A2 1.86353 -0.00038 0.00528 0.00055 0.00591 1.86944 A3 1.94291 0.00002 -0.00719 -0.00232 -0.00944 1.93347 A4 1.90577 0.00011 0.00022 0.00108 0.00133 1.90710 A5 1.91299 0.00002 -0.00051 -0.00057 -0.00095 1.91204 A6 1.85226 0.00005 0.00229 0.00110 0.00332 1.85558 A7 2.08302 0.00003 0.00426 0.00172 0.00588 2.08890 A8 2.02652 -0.00010 0.00074 -0.00083 -0.00004 2.02647 A9 2.10905 0.00011 -0.00341 -0.00004 -0.00343 2.10562 A10 2.06275 -0.00016 0.00099 0.00055 0.00154 2.06429 A11 2.11360 0.00010 -0.00315 0.00014 -0.00300 2.11059 A12 2.09327 0.00005 0.00260 -0.00054 0.00208 2.09535 A13 2.06658 0.00001 -0.00024 0.00006 -0.00022 2.06636 A14 2.09124 0.00005 0.00219 -0.00032 0.00189 2.09313 A15 2.11060 -0.00005 -0.00129 0.00009 -0.00118 2.10942 A16 2.10831 0.00011 -0.00117 -0.00099 -0.00228 2.10603 A17 2.10685 -0.00016 -0.00099 0.00049 -0.00045 2.10640 A18 2.01686 0.00005 0.00150 0.00041 0.00197 2.01882 A19 1.98321 -0.00009 0.00172 0.00041 0.00204 1.98526 A20 1.90360 0.00005 -0.00416 0.00047 -0.00369 1.89992 A21 1.90698 0.00027 0.00112 -0.00010 0.00104 1.90802 A22 1.92165 0.00051 -0.00521 0.00275 -0.00242 1.91923 A23 1.87791 -0.00018 0.00377 -0.00230 0.00149 1.87940 A24 1.86680 -0.00060 0.00303 -0.00139 0.00165 1.86845 A25 1.77619 0.00147 0.03111 0.00903 0.04030 1.81649 A26 1.39707 0.00130 0.00105 -0.00843 -0.00742 1.38965 A27 1.95745 0.00117 0.00067 -0.01197 -0.01134 1.94611 A28 1.69052 -0.00013 -0.00071 -0.00218 -0.00296 1.68756 A29 2.25351 -0.00063 0.01996 -0.00081 0.01922 2.27272 A30 2.19541 0.00094 -0.01641 0.00233 -0.01408 2.18134 A31 1.87075 -0.00009 0.00181 -0.00003 0.00176 1.87251 A32 2.11977 -0.00081 0.00585 -0.00009 0.00570 2.12547 A33 2.20717 0.00014 -0.00415 0.00062 -0.00353 2.20364 A34 1.86975 0.00035 -0.00144 0.00011 -0.00141 1.86834 A35 2.10417 -0.00029 0.00792 -0.00062 0.00737 2.11153 A36 1.57585 0.00023 0.01515 -0.00231 0.01280 1.58865 A37 1.50884 -0.00030 -0.01355 -0.00468 -0.01833 1.49051 A38 2.34854 0.00065 0.00506 -0.00067 0.00435 2.35289 A39 1.90267 -0.00043 -0.00079 -0.00028 -0.00112 1.90154 A40 2.03198 -0.00022 -0.00425 0.00095 -0.00323 2.02875 A41 1.59087 0.00060 0.01060 0.00383 0.01428 1.60516 A42 1.56448 -0.00049 -0.01581 -0.00184 -0.01755 1.54692 A43 1.56775 0.00018 0.00234 0.00059 0.00294 1.57068 A44 2.36411 -0.00088 0.00070 -0.00054 0.00021 2.36432 A45 1.90003 -0.00010 0.00073 0.00001 0.00074 1.90077 A46 2.01896 0.00099 -0.00137 0.00049 -0.00092 2.01804 A47 1.88128 0.00030 0.00000 0.00020 0.00016 1.88143 D1 -0.64252 0.00010 0.02117 0.00837 0.02956 -0.61296 D2 2.87395 -0.00005 0.01754 0.00603 0.02359 2.89754 D3 1.45821 0.00009 0.02524 0.01029 0.03552 1.49372 D4 -1.30851 -0.00006 0.02161 0.00796 0.02955 -1.27896 D5 -2.81074 -0.00006 0.02728 0.01071 0.03793 -2.77282 D6 0.70573 -0.00021 0.02365 0.00838 0.03196 0.73769 D7 0.12609 -0.00011 -0.02539 -0.00935 -0.03473 0.09136 D8 -2.02487 -0.00074 -0.01675 -0.01354 -0.03026 -2.05513 D9 2.22329 -0.00020 -0.01865 -0.01208 -0.03074 2.19255 D10 -1.95057 0.00019 -0.03243 -0.01100 -0.04339 -1.99397 D11 2.18166 -0.00044 -0.02379 -0.01519 -0.03893 2.14273 D12 0.14663 0.00009 -0.02569 -0.01373 -0.03940 0.10723 D13 2.31045 0.00006 -0.03501 -0.01261 -0.04760 2.26285 D14 0.15949 -0.00058 -0.02637 -0.01681 -0.04313 0.11636 D15 -1.87554 -0.00004 -0.02827 -0.01535 -0.04361 -1.91914 D16 0.79430 0.00092 -0.00379 -0.00102 -0.00488 0.78942 D17 -1.41185 0.00068 0.00138 0.00068 0.00213 -1.40972 D18 2.81548 0.00051 0.00012 -0.00092 -0.00080 2.81468 D19 0.58757 -0.00012 -0.00361 -0.00337 -0.00703 0.58054 D20 -2.73047 -0.00014 -0.00036 -0.00241 -0.00278 -2.73325 D21 -2.94699 -0.00001 0.00121 -0.00108 0.00008 -2.94692 D22 0.01815 -0.00002 0.00446 -0.00011 0.00433 0.02248 D23 0.02326 -0.00005 -0.00706 0.00023 -0.00682 0.01644 D24 2.98282 0.00003 -0.00319 -0.00081 -0.00396 2.97886 D25 -2.94401 -0.00004 -0.00967 -0.00080 -0.01050 -2.95451 D26 0.01555 0.00004 -0.00580 -0.00184 -0.00764 0.00791 D27 -0.55677 0.00003 0.00173 -0.00157 0.00021 -0.55656 D28 2.93800 0.00003 0.00366 -0.00134 0.00236 2.94036 D29 2.76896 -0.00006 -0.00257 -0.00047 -0.00301 2.76595 D30 -0.01945 -0.00006 -0.00064 -0.00024 -0.00086 -0.02032 D31 0.45293 0.00004 0.01575 0.00642 0.02216 0.47509 D32 2.59399 0.00042 0.00764 0.00938 0.01699 2.61098 D33 -1.66063 -0.00012 0.01059 0.00789 0.01850 -1.64214 D34 -3.02456 0.00000 0.01346 0.00623 0.01970 -3.00486 D35 -0.88351 0.00038 0.00535 0.00920 0.01453 -0.86897 D36 1.14506 -0.00016 0.00830 0.00771 0.01604 1.16110 D37 1.51651 -0.00037 -0.00745 -0.00019 -0.00768 1.50882 D38 1.53250 -0.00030 -0.00930 -0.00006 -0.00940 1.52310 D39 -0.67071 -0.00064 -0.00325 -0.00290 -0.00608 -0.67679 D40 -0.65472 -0.00057 -0.00510 -0.00277 -0.00779 -0.66251 D41 -2.70622 -0.00035 -0.00669 -0.00083 -0.00750 -2.71372 D42 -2.69023 -0.00029 -0.00853 -0.00070 -0.00922 -2.69945 D43 -0.11855 -0.00024 0.00161 -0.00171 -0.00012 -0.11867 D44 -2.48270 0.00065 0.00110 -0.00118 0.00000 -2.48271 D45 1.78148 -0.00034 0.00239 -0.00167 0.00081 1.78230 D46 -1.31638 -0.00015 0.00562 0.00110 0.00676 -1.30962 D47 1.28379 0.00054 0.00248 0.00070 0.00319 1.28698 D48 2.32014 0.00052 0.00928 -0.00090 0.00849 2.32864 D49 -1.93045 0.00029 0.00437 0.00032 0.00473 -1.92572 D50 2.62119 -0.00002 0.00200 0.00286 0.00492 2.62611 D51 -0.99547 0.00034 0.00944 0.00290 0.01240 -0.98307 D52 -0.00496 -0.00001 -0.01088 0.00457 -0.00628 -0.01124 D53 2.66156 0.00035 -0.00344 0.00460 0.00121 2.66277 D54 -2.68711 0.00019 0.00576 -0.00017 0.00560 -2.68150 D55 -0.02058 0.00055 0.01321 -0.00013 0.01309 -0.00750 D56 -3.12969 -0.00027 -0.01752 0.00110 -0.01644 3.13706 D57 0.01071 -0.00035 -0.01474 0.00058 -0.01417 -0.00347 D58 0.44721 -0.00063 0.00540 -0.00415 0.00124 0.44845 D59 -2.69558 -0.00071 0.00817 -0.00468 0.00351 -2.69208 D60 1.59844 -0.00018 -0.00150 0.00158 0.00009 1.59853 D61 -3.10256 -0.00029 -0.01321 0.00283 -0.01042 -3.11298 D62 0.02401 -0.00058 -0.00760 -0.00035 -0.00793 0.01608 D63 -1.98455 0.00028 0.00166 0.00200 0.00371 -1.98084 D64 -0.40236 0.00017 -0.01006 0.00325 -0.00680 -0.40916 D65 2.72420 -0.00012 -0.00445 0.00008 -0.00431 2.71990 D66 1.59944 -0.00020 0.00162 0.00378 0.00543 1.60487 D67 0.00442 -0.00002 0.00990 -0.00079 0.00912 0.01354 D68 -3.13813 -0.00008 0.01213 -0.00121 0.01092 -3.12721 D69 -1.60816 -0.00034 -0.01371 -0.00354 -0.01711 -1.62527 D70 -0.01719 0.00036 -0.00171 0.00071 -0.00100 -0.01819 D71 3.11270 0.00013 0.00269 -0.00177 0.00095 3.11365 Item Value Threshold Converged? Maximum Force 0.002335 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.107158 0.001800 NO RMS Displacement 0.018096 0.001200 NO Predicted change in Energy=-1.567635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604755 -1.412518 -1.193080 2 6 0 -0.669460 -0.720060 -1.527435 3 6 0 -1.819356 -1.013173 -0.809531 4 6 0 -1.689512 -1.340739 0.549916 5 6 0 -0.422166 -1.335505 1.110986 6 6 0 0.771523 -1.694251 0.295029 7 1 0 -0.733724 -0.283587 -2.537364 8 1 0 0.610956 -2.386425 -1.758719 9 1 0 1.486929 -0.825560 -1.565696 10 1 0 -2.585670 -1.427299 1.181442 11 1 0 -0.290346 -1.398965 2.203589 12 1 0 1.676978 -1.137850 0.672082 13 1 0 0.971444 -2.789914 0.445957 14 1 0 -2.815293 -0.836059 -1.240630 15 6 0 -0.286665 0.853321 0.935831 16 6 0 -0.387655 1.165239 -0.429148 17 1 0 -1.096363 0.954224 1.663367 18 1 0 -1.277279 1.535566 -0.942957 19 6 0 1.137983 1.020143 1.322564 20 6 0 0.975622 1.537946 -0.893374 21 8 0 1.463310 1.912202 -1.946857 22 8 0 1.769656 0.888599 2.360080 23 8 0 1.875542 1.424137 0.190516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488259 0.000000 3 C 2.486544 1.386925 0.000000 4 C 2.882160 2.396067 1.404370 0.000000 5 C 2.523731 2.720513 2.396752 1.385999 0.000000 6 C 1.523698 2.519297 2.897684 2.499326 1.489757 7 H 2.207512 1.102087 2.167095 3.400353 3.809732 8 H 1.126268 2.114174 2.948422 3.422778 3.225985 9 H 1.123207 2.159308 3.396837 3.851104 3.327058 10 H 3.977107 3.392648 2.173179 1.099735 2.166596 11 H 3.512656 3.811191 3.400823 2.166954 1.102354 12 H 2.168855 3.243176 3.799351 3.374809 2.153626 13 H 2.172124 3.297141 3.538590 3.031765 2.121253 14 H 3.468616 2.168021 1.099595 2.174429 3.392139 15 C 3.234335 2.947837 2.979804 2.632643 2.200000 16 C 2.865886 2.200000 2.634376 2.988866 2.937162 17 H 4.081000 3.628593 3.241696 2.618864 2.450005 18 H 3.506539 2.408092 2.609161 3.266762 3.632210 19 C 3.539864 3.797058 4.174452 3.763704 2.833356 20 C 2.988746 2.864772 3.785120 4.180053 3.772001 21 O 3.515545 3.413711 4.541720 5.172599 4.842832 22 O 4.390568 4.863111 5.152104 4.495829 3.363177 23 O 3.402330 3.745126 4.537934 4.525850 3.707068 6 7 8 9 10 6 C 0.000000 7 H 3.504025 0.000000 8 H 2.173193 2.614648 0.000000 9 H 2.174564 2.483782 1.800246 0.000000 10 H 3.482489 4.308979 4.447795 4.949234 0.000000 11 H 2.203942 4.890531 4.181783 4.206544 2.512787 12 H 1.127652 4.103875 2.933280 2.267442 4.302719 13 H 1.123932 4.253173 2.270099 2.858524 3.879525 14 H 3.994996 2.513896 3.796214 4.314499 2.503742 15 C 2.832051 3.681781 4.308397 3.495986 3.247610 16 C 3.169355 2.581363 3.921645 2.961265 3.761186 17 H 3.517921 4.394295 5.077947 4.501986 2.849901 18 H 4.020189 2.479295 4.428647 3.688302 3.873438 19 C 2.925416 4.483530 4.623501 3.445349 4.458192 20 C 3.449791 2.990410 4.035157 2.509903 5.077434 21 O 4.302456 3.161826 4.386353 2.764269 6.110053 22 O 3.454247 5.623690 5.388216 4.293017 5.071630 23 O 3.309702 4.143178 4.463079 2.880353 5.386560 11 12 13 14 15 11 H 0.000000 12 H 2.506802 0.000000 13 H 2.572182 1.810587 0.000000 14 H 4.307536 4.891835 4.582740 0.000000 15 C 2.584573 2.808954 3.885354 3.739646 0.000000 16 C 3.676400 3.283235 4.272726 3.249173 1.403802 17 H 2.545388 3.612595 4.447075 3.820083 1.093207 18 H 4.414325 4.299202 5.069084 2.842306 2.230834 19 C 2.944217 2.317451 3.913145 5.063975 1.485602 20 C 4.451887 3.178433 4.530364 4.486371 2.325526 21 O 5.591542 4.025831 5.298810 5.134018 3.534620 22 O 3.082377 2.639020 4.222851 6.079582 2.501636 23 O 4.088208 2.614405 4.317507 5.400056 2.357216 16 17 18 19 20 16 C 0.000000 17 H 2.219327 0.000000 18 H 1.092050 2.676493 0.000000 19 C 2.327470 2.261149 3.351378 0.000000 20 C 1.487595 3.342271 2.253448 2.281416 0.000000 21 O 2.507482 4.528065 2.942873 3.404515 1.219727 22 O 3.536992 2.950217 4.540092 1.221784 3.411320 23 O 2.360736 3.349975 3.352233 1.410226 1.413374 21 22 23 21 O 0.000000 22 O 4.437490 0.000000 23 O 2.230809 2.237191 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027421 0.784755 1.437295 2 6 0 1.417209 1.349283 0.116579 3 6 0 2.307744 0.657050 -0.690465 4 6 0 2.283454 -0.746699 -0.656477 5 6 0 1.358369 -1.370144 0.166036 6 6 0 0.928138 -0.735693 1.443434 7 1 0 1.272431 2.434605 -0.008760 8 1 0 1.809352 1.109162 2.180144 9 1 0 0.056152 1.226287 1.788406 10 1 0 2.864320 -1.323434 -1.390907 11 1 0 1.174303 -2.454033 0.085469 12 1 0 -0.133971 -1.030626 1.681210 13 1 0 1.576182 -1.147362 2.264282 14 1 0 2.900869 1.179219 -1.455090 15 6 0 -0.310678 -0.704135 -1.103103 16 6 0 -0.293532 0.699562 -1.104580 17 1 0 0.062689 -1.336341 -1.913050 18 1 0 0.097871 1.339878 -1.897910 19 6 0 -1.436546 -1.130959 -0.232898 20 6 0 -1.418133 1.150366 -0.241454 21 8 0 -1.881134 2.228874 0.090488 22 8 0 -1.898173 -2.208534 0.111321 23 8 0 -2.078303 0.014952 0.280691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165434 0.8777235 0.6741705 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2615526355 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503825514292E-01 A.U. after 19 cycles Convg = 0.9356D-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 0.000352526 0.000229936 0.001495882 2 6 -0.002438117 -0.007009633 -0.003166360 3 6 0.000911029 0.000312752 -0.001676909 4 6 0.001017880 -0.000096535 0.001339239 5 6 -0.000870718 -0.006642996 -0.000146280 6 6 0.000369225 0.003130682 -0.001210071 7 1 0.000299112 0.000057220 0.000088250 8 1 -0.000061033 -0.000043486 0.000004728 9 1 -0.000470130 0.001205114 -0.000416415 10 1 -0.000030852 -0.000095915 -0.000040121 11 1 -0.000002900 0.000074728 -0.000040670 12 1 -0.000560685 -0.003727751 0.000551435 13 1 0.000326919 -0.000343699 0.000257269 14 1 -0.000043983 0.000133508 0.000227296 15 6 -0.003587579 0.008748346 -0.004539661 16 6 0.001685012 0.006255648 0.005791418 17 1 0.001742865 -0.001989294 0.001198449 18 1 0.000286953 0.000192793 -0.000517091 19 6 0.002764951 0.000775375 0.002654795 20 6 0.002436463 -0.001633440 0.001431967 21 8 -0.000766415 -0.000109558 -0.001101723 22 8 -0.001263430 0.000750594 -0.002373284 23 8 -0.002097091 -0.000174392 0.000187857 ------------------------------------------------------------------- Cartesian Forces: Max 0.008748346 RMS 0.002351750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006585169 RMS 0.000918145 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -2.97D-04 DEPred=-1.57D-04 R= 1.90D+00 SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0218D+00 7.1226D-01 Trust test= 1.90D+00 RLast= 2.37D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00354 0.00950 0.01542 0.01825 0.01926 Eigenvalues --- 0.02091 0.02275 0.02411 0.02498 0.02588 Eigenvalues --- 0.02757 0.02867 0.03374 0.03442 0.04231 Eigenvalues --- 0.04309 0.04864 0.05371 0.05792 0.06504 Eigenvalues --- 0.06988 0.08971 0.09982 0.10725 0.12554 Eigenvalues --- 0.13501 0.14495 0.15008 0.15371 0.15726 Eigenvalues --- 0.15888 0.16336 0.17602 0.20010 0.20540 Eigenvalues --- 0.21504 0.22323 0.22393 0.29156 0.30487 Eigenvalues --- 0.30829 0.31243 0.32078 0.33403 0.33647 Eigenvalues --- 0.33674 0.33715 0.33865 0.34589 0.35025 Eigenvalues --- 0.35216 0.39287 0.41285 0.42898 0.47186 Eigenvalues --- 0.47988 0.53203 0.57789 0.63240 1.02114 Eigenvalues --- 1.689891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.04572305D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.92153 -7.60683 3.64589 1.26698 -0.22757 Iteration 1 RMS(Cart)= 0.01709007 RMS(Int)= 0.00033683 Iteration 2 RMS(Cart)= 0.00028520 RMS(Int)= 0.00024566 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00024566 Iteration 1 RMS(Cart)= 0.00006757 RMS(Int)= 0.00002953 Iteration 2 RMS(Cart)= 0.00002216 RMS(Int)= 0.00003263 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00003481 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00003562 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00003590 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81240 -0.00009 0.00066 0.00022 0.00078 2.81319 R2 2.87937 -0.00079 -0.00288 -0.00116 -0.00405 2.87532 R3 2.12834 0.00003 0.00066 -0.00070 -0.00005 2.12829 R4 2.12255 0.00038 0.00116 -0.00021 0.00058 2.12314 R5 2.62091 -0.00127 -0.00256 -0.00072 -0.00340 2.61751 R6 2.08264 -0.00008 -0.00053 0.00054 0.00001 2.08265 R7 4.15740 0.00659 0.00000 0.00000 0.00000 4.15740 R8 2.65387 0.00074 0.00119 0.00180 0.00299 2.65687 R9 2.07793 -0.00003 -0.00046 0.00045 -0.00001 2.07792 R10 2.61916 -0.00102 -0.00084 -0.00111 -0.00183 2.61733 R11 2.07820 0.00001 -0.00038 0.00030 -0.00008 2.07812 R12 2.81523 -0.00054 -0.00200 0.00086 -0.00103 2.81421 R13 2.08315 -0.00004 0.00010 -0.00016 -0.00007 2.08308 R14 4.15740 0.00565 0.00000 0.00000 0.00000 4.15740 R15 2.13095 -0.00151 -0.00243 -0.00033 -0.00247 2.12848 R16 2.12392 0.00043 0.00408 -0.00078 0.00330 2.12722 R17 4.74303 -0.00060 -0.11659 -0.01071 -0.12747 4.61556 R18 5.30815 0.00098 0.08494 0.00400 0.08861 5.39677 R19 4.37935 0.00114 0.06076 0.00782 0.06889 4.44824 R20 2.65280 -0.00180 -0.00491 -0.00069 -0.00563 2.64717 R21 2.06586 -0.00068 -0.00205 0.00026 -0.00178 2.06408 R22 2.80738 0.00090 0.00419 -0.00010 0.00418 2.81157 R23 2.06368 0.00007 -0.00038 0.00032 -0.00007 2.06361 R24 2.81115 -0.00034 0.00100 0.00246 0.00359 2.81474 R25 2.30884 -0.00275 -0.00278 -0.00031 -0.00309 2.30574 R26 2.66494 -0.00092 0.00143 0.00014 0.00171 2.66666 R27 2.30495 0.00061 0.00060 0.00068 0.00128 2.30623 R28 2.67089 -0.00120 -0.00881 0.00210 -0.00676 2.66413 A1 1.98139 0.00018 0.00032 0.00099 0.00186 1.98325 A2 1.86944 -0.00046 0.00043 -0.00017 -0.00004 1.86939 A3 1.93347 0.00020 -0.00941 0.00329 -0.00589 1.92758 A4 1.90710 0.00016 -0.00058 -0.00234 -0.00280 1.90431 A5 1.91204 -0.00011 0.00909 -0.00096 0.00763 1.91967 A6 1.85558 0.00001 -0.00030 -0.00102 -0.00120 1.85438 A7 2.08890 0.00007 0.00396 0.00079 0.00489 2.09379 A8 2.02647 -0.00023 -0.00243 -0.00045 -0.00304 2.02343 A9 2.10562 0.00021 0.00173 0.00027 0.00201 2.10764 A10 2.06429 -0.00021 -0.00013 -0.00017 -0.00035 2.06393 A11 2.11059 0.00028 0.00045 0.00070 0.00120 2.11180 A12 2.09535 -0.00007 -0.00063 -0.00075 -0.00137 2.09398 A13 2.06636 0.00000 -0.00056 -0.00031 -0.00068 2.06568 A14 2.09313 -0.00003 0.00100 -0.00062 0.00030 2.09342 A15 2.10942 0.00005 -0.00031 0.00107 0.00067 2.11010 A16 2.10603 0.00016 -0.00261 0.00062 -0.00192 2.10410 A17 2.10640 -0.00012 -0.00054 0.00012 -0.00050 2.10590 A18 2.01882 -0.00005 0.00245 -0.00115 0.00128 2.02011 A19 1.98526 -0.00010 0.00073 -0.00053 0.00021 1.98547 A20 1.89992 0.00013 0.01419 -0.00053 0.01402 1.91394 A21 1.90802 0.00030 -0.00146 -0.00151 -0.00317 1.90485 A22 1.91923 0.00053 0.00532 0.00110 0.00610 1.92532 A23 1.87940 -0.00030 -0.00581 0.00006 -0.00552 1.87388 A24 1.86845 -0.00060 -0.01454 0.00154 -0.01309 1.85536 A25 1.81649 0.00120 0.02346 0.00037 0.02324 1.83973 A26 1.38965 0.00097 -0.02898 -0.00194 -0.03100 1.35865 A27 1.94611 0.00106 -0.03823 -0.00233 -0.04049 1.90562 A28 1.68756 -0.00006 -0.00130 0.00241 0.00159 1.68915 A29 2.27272 -0.00131 -0.02147 -0.00475 -0.02663 2.24609 A30 2.18134 0.00164 0.01982 0.00117 0.02093 2.20227 A31 1.87251 -0.00038 -0.00096 0.00044 -0.00060 1.87191 A32 2.12547 -0.00106 -0.00970 -0.00093 -0.00970 2.11577 A33 2.20364 0.00032 0.00577 0.00102 0.00685 2.21049 A34 1.86834 0.00055 0.00077 -0.00049 0.00049 1.86884 A35 2.11153 -0.00069 -0.00087 -0.00013 -0.00140 2.11013 A36 1.58865 -0.00005 0.00643 -0.00089 0.00529 1.59394 A37 1.49051 0.00011 -0.01546 0.00226 -0.01244 1.47807 A38 2.35289 0.00032 0.00319 -0.00008 0.00311 2.35600 A39 1.90154 -0.00027 -0.00240 0.00121 -0.00107 1.90047 A40 2.02875 -0.00005 -0.00078 -0.00113 -0.00209 2.02666 A41 1.60516 0.00032 0.01426 0.00210 0.01691 1.62206 A42 1.54692 -0.00026 -0.01938 -0.00233 -0.02170 1.52522 A43 1.57068 0.00013 0.00733 -0.00174 0.00512 1.57580 A44 2.36432 -0.00090 -0.01163 0.00176 -0.00990 2.35441 A45 1.90077 -0.00021 0.00088 0.00012 0.00090 1.90167 A46 2.01804 0.00112 0.01075 -0.00186 0.00902 2.02707 A47 1.88143 0.00033 0.00146 -0.00124 0.00027 1.88170 D1 -0.61296 0.00007 0.02136 0.00471 0.02608 -0.58688 D2 2.89754 -0.00010 0.01168 0.00292 0.01456 2.91210 D3 1.49372 0.00006 0.02126 0.00228 0.02370 1.51742 D4 -1.27896 -0.00011 0.01159 0.00049 0.01218 -1.26678 D5 -2.77282 -0.00008 0.01610 0.00269 0.01919 -2.75363 D6 0.73769 -0.00025 0.00643 0.00090 0.00767 0.74535 D7 0.09136 -0.00006 -0.02626 -0.00570 -0.03204 0.05931 D8 -2.05513 -0.00078 -0.04443 -0.00635 -0.05079 -2.10592 D9 2.19255 -0.00029 -0.03415 -0.00705 -0.04120 2.15136 D10 -1.99397 0.00030 -0.02671 -0.00449 -0.03124 -2.02521 D11 2.14273 -0.00042 -0.04488 -0.00515 -0.04999 2.09274 D12 0.10723 0.00006 -0.03459 -0.00585 -0.04039 0.06683 D13 2.26285 0.00026 -0.03110 -0.00141 -0.03251 2.23034 D14 0.11636 -0.00046 -0.04927 -0.00206 -0.05125 0.06510 D15 -1.91914 0.00002 -0.03899 -0.00276 -0.04166 -1.96080 D16 0.78942 0.00087 0.00844 -0.00285 0.00615 0.79557 D17 -1.40972 0.00057 0.00768 -0.00577 0.00244 -1.40728 D18 2.81468 0.00044 0.00387 -0.00194 0.00244 2.81712 D19 0.58054 -0.00014 -0.00772 -0.00049 -0.00809 0.57245 D20 -2.73325 -0.00020 -0.00964 -0.00202 -0.01162 -2.74487 D21 -2.94692 -0.00006 0.00147 0.00124 0.00296 -2.94395 D22 0.02248 -0.00012 -0.00045 -0.00029 -0.00057 0.02191 D23 0.01644 -0.00005 -0.00017 -0.00275 -0.00296 0.01348 D24 2.97886 0.00005 0.00076 -0.00179 -0.00108 2.97778 D25 -2.95451 -0.00003 0.00155 -0.00138 0.00028 -2.95423 D26 0.00791 0.00007 0.00248 -0.00042 0.00216 0.01006 D27 -0.55656 0.00006 -0.00584 0.00126 -0.00461 -0.56117 D28 2.94036 0.00008 -0.00404 0.00285 -0.00112 2.93924 D29 2.76595 -0.00004 -0.00690 0.00047 -0.00646 2.75948 D30 -0.02032 -0.00002 -0.00510 0.00206 -0.00298 -0.02330 D31 0.47509 -0.00003 0.01997 0.00332 0.02329 0.49838 D32 2.61098 0.00048 0.04311 0.00307 0.04647 2.65745 D33 -1.64214 -0.00013 0.02534 0.00553 0.03104 -1.61109 D34 -3.00486 -0.00006 0.01773 0.00202 0.01966 -2.98520 D35 -0.86897 0.00044 0.04088 0.00178 0.04284 -0.82613 D36 1.16110 -0.00016 0.02310 0.00424 0.02741 1.18851 D37 1.50882 -0.00040 -0.00241 -0.00146 -0.00366 1.50516 D38 1.52310 -0.00036 -0.01062 -0.00414 -0.01426 1.50884 D39 -0.67679 -0.00072 -0.01706 -0.00117 -0.01799 -0.69478 D40 -0.66251 -0.00069 -0.02528 -0.00385 -0.02859 -0.69110 D41 -2.71372 -0.00030 -0.00476 -0.00268 -0.00731 -2.72103 D42 -2.69945 -0.00027 -0.01297 -0.00536 -0.01791 -2.71735 D43 -0.11867 -0.00022 -0.01656 0.00590 -0.01086 -0.12953 D44 -2.48271 0.00069 -0.00430 0.00419 -0.00028 -2.48299 D45 1.78230 -0.00043 -0.01521 0.00598 -0.00943 1.77287 D46 -1.30962 -0.00047 0.01353 0.00345 0.01682 -1.29279 D47 1.28698 0.00071 0.01763 0.00257 0.02024 1.30722 D48 2.32864 0.00025 0.01970 0.00475 0.02424 2.35288 D49 -1.92572 0.00020 0.01829 0.00364 0.02193 -1.90379 D50 2.62611 0.00004 0.00211 -0.00076 0.00114 2.62725 D51 -0.98307 0.00025 0.01390 0.00003 0.01365 -0.96942 D52 -0.01124 0.00021 0.01663 0.00271 0.01874 0.00750 D53 2.66277 0.00042 0.02841 0.00349 0.03124 2.69401 D54 -2.68150 0.00018 -0.00237 0.00158 -0.00072 -2.68223 D55 -0.00750 0.00039 0.00941 0.00236 0.01178 0.00429 D56 3.13706 0.00001 -0.02065 -0.00092 -0.02150 3.11556 D57 -0.00347 -0.00020 -0.00950 -0.00125 -0.01076 -0.01423 D58 0.44845 -0.00089 -0.04660 -0.00267 -0.04968 0.39877 D59 -2.69208 -0.00110 -0.03545 -0.00301 -0.03894 -2.73102 D60 1.59853 -0.00022 0.00649 -0.00385 0.00219 1.60073 D61 -3.11298 -0.00029 -0.00699 -0.00498 -0.01196 -3.12494 D62 0.01608 -0.00046 -0.00620 -0.00273 -0.00908 0.00701 D63 -1.98084 0.00028 0.01968 -0.00274 0.01646 -1.96438 D64 -0.40916 0.00021 0.00620 -0.00387 0.00230 -0.40686 D65 2.71990 0.00004 0.00699 -0.00162 0.00519 2.72508 D66 1.60487 -0.00025 0.01461 -0.00097 0.01348 1.61835 D67 0.01354 -0.00008 0.00552 -0.00047 0.00501 0.01854 D68 -3.12721 -0.00025 0.01438 -0.00074 0.01346 -3.11375 D69 -1.62527 -0.00005 -0.01725 0.00032 -0.01735 -1.64262 D70 -0.01819 0.00033 0.00034 0.00195 0.00230 -0.01589 D71 3.11365 0.00018 0.00074 0.00372 0.00444 3.11809 Item Value Threshold Converged? Maximum Force 0.002749 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.083162 0.001800 NO RMS Displacement 0.017075 0.001200 NO Predicted change in Energy=-7.189636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608797 -1.391657 -1.191492 2 6 0 -0.676234 -0.718491 -1.525696 3 6 0 -1.821049 -1.016118 -0.805006 4 6 0 -1.685112 -1.339979 0.556369 5 6 0 -0.416274 -1.329209 1.111561 6 6 0 0.772251 -1.692438 0.291055 7 1 0 -0.743418 -0.282199 -2.535519 8 1 0 0.636521 -2.358151 -1.769024 9 1 0 1.478236 -0.781552 -1.557738 10 1 0 -2.578586 -1.429308 1.191228 11 1 0 -0.280140 -1.388172 2.203852 12 1 0 1.691781 -1.173913 0.683800 13 1 0 0.949503 -2.795797 0.426454 14 1 0 -2.819677 -0.843148 -1.231529 15 6 0 -0.297483 0.860166 0.931192 16 6 0 -0.388966 1.168739 -0.432155 17 1 0 -1.100791 0.943777 1.666545 18 1 0 -1.269819 1.542748 -0.958190 19 6 0 1.128355 1.019772 1.325032 20 6 0 0.983421 1.516577 -0.894927 21 8 0 1.471017 1.868730 -1.956826 22 8 0 1.753445 0.906123 2.366715 23 8 0 1.875431 1.402975 0.190867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488675 0.000000 3 C 2.488886 1.385127 0.000000 4 C 2.884390 2.395637 1.405954 0.000000 5 C 2.521651 2.719501 2.396800 1.385029 0.000000 6 C 1.521555 2.519378 2.895508 2.496648 1.489214 7 H 2.205854 1.102092 2.166703 3.400802 3.808471 8 H 1.126242 2.114479 2.961425 3.440074 3.234945 9 H 1.123515 2.155631 3.392183 3.845524 3.318773 10 H 3.979722 3.392032 2.174751 1.099692 2.166094 11 H 3.509784 3.809842 3.400890 2.165749 1.102319 12 H 2.176462 3.270594 3.818563 3.383375 2.156616 13 H 2.169202 3.281632 3.515638 3.012885 2.117922 14 H 3.472305 2.167122 1.099589 2.175007 3.391559 15 C 3.224568 2.944811 2.975917 2.628049 2.200002 16 C 2.850922 2.199999 2.638841 2.991795 2.936588 17 H 4.067594 3.624057 3.235510 2.605659 2.437835 18 H 3.492043 2.405745 2.622044 3.282754 3.641504 19 C 3.523893 3.795360 4.169040 3.751648 2.819425 20 C 2.947222 2.854445 3.779905 4.169800 3.752817 21 O 3.458221 3.389731 4.526229 5.154912 4.817021 22 O 4.387579 4.867605 5.150906 4.488429 3.358541 23 O 3.365300 3.736068 4.528547 4.509418 3.682991 6 7 8 9 10 6 C 0.000000 7 H 3.503648 0.000000 8 H 2.169221 2.607935 0.000000 9 H 2.178569 2.478136 1.799663 0.000000 10 H 3.479606 4.309564 4.467970 4.943097 0.000000 11 H 2.204291 4.888705 4.191046 4.196359 2.511962 12 H 1.126345 4.133929 2.921016 2.285616 4.307986 13 H 1.125678 4.237622 2.260445 2.876414 3.859997 14 H 3.992681 2.515135 3.811751 4.310714 2.504288 15 C 2.840756 3.677219 4.303614 3.470329 3.242336 16 C 3.171402 2.579728 3.908682 2.925238 3.765589 17 H 3.514241 4.391819 5.071895 4.474834 2.835725 18 H 4.024561 2.468905 4.416854 3.648785 3.894354 19 C 2.924381 4.483583 4.607108 3.417243 4.444920 20 C 3.427670 2.984814 3.987217 2.442449 5.071309 21 O 4.268860 3.140877 4.312561 2.680172 6.098081 22 O 3.467510 5.628351 5.385846 4.280808 5.059891 23 O 3.287648 4.139005 4.418386 2.826224 5.372227 11 12 13 14 15 11 H 0.000000 12 H 2.498988 0.000000 13 H 2.579258 1.802141 0.000000 14 H 4.306755 4.912346 4.557242 0.000000 15 C 2.583599 2.855845 3.895612 3.733645 0.000000 16 C 3.673985 3.326092 4.271563 3.255002 1.400822 17 H 2.529852 3.639899 4.441390 3.813987 1.092263 18 H 4.423603 4.341366 5.066123 2.858194 2.231843 19 C 2.924786 2.353908 3.924028 5.058995 1.487816 20 C 4.431318 3.198889 4.510406 4.488335 2.325145 21 O 5.566436 4.034765 5.264012 5.127416 3.533475 22 O 3.070143 2.676295 4.256189 6.076245 2.503826 23 O 4.060677 2.630031 4.306104 5.395583 2.358872 16 17 18 19 20 16 C 0.000000 17 H 2.227520 0.000000 18 H 1.092015 2.697512 0.000000 19 C 2.326405 2.256435 3.352290 0.000000 20 C 1.489495 3.351593 2.254280 2.279482 0.000000 21 O 2.504825 4.538563 2.935255 3.407160 1.220407 22 O 3.534483 2.939102 4.538768 1.220146 3.406450 23 O 2.360194 3.353563 3.351487 1.411134 1.409799 21 22 23 21 O 0.000000 22 O 4.438399 0.000000 23 O 2.234516 2.235187 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005518 0.800902 1.419438 2 6 0 1.426753 1.340330 0.097421 3 6 0 2.315619 0.626777 -0.689560 4 6 0 2.274179 -0.777489 -0.634555 5 6 0 1.336637 -1.376077 0.190680 6 6 0 0.912284 -0.717328 1.457065 7 1 0 1.292330 2.424796 -0.045657 8 1 0 1.767981 1.142297 2.174767 9 1 0 0.026646 1.253718 1.734168 10 1 0 2.854134 -1.372403 -1.355008 11 1 0 1.139154 -2.458544 0.124551 12 1 0 -0.137069 -1.026012 1.725815 13 1 0 1.576516 -1.107667 2.277785 14 1 0 2.920197 1.128868 -1.458642 15 6 0 -0.310136 -0.710031 -1.107214 16 6 0 -0.287241 0.690553 -1.119135 17 1 0 0.069739 -1.367831 -1.892092 18 1 0 0.105477 1.329363 -1.912981 19 6 0 -1.439582 -1.125460 -0.232361 20 6 0 -1.400907 1.153658 -0.245134 21 8 0 -1.840541 2.243062 0.085492 22 8 0 -1.919572 -2.194580 0.107271 23 8 0 -2.066617 0.028818 0.283164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165829 0.8836877 0.6776422 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7243593839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.508329054157E-01 A.U. after 15 cycles Convg = 0.2598D-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 0.000003341 0.000369675 0.000035768 2 6 -0.001912117 -0.007739518 -0.003835526 3 6 0.000559120 0.000233811 -0.000916968 4 6 0.000777275 -0.000210629 0.000796574 5 6 -0.001253944 -0.008079797 0.000249097 6 6 0.000741905 0.000762507 0.000310644 7 1 0.000110112 -0.000043612 -0.000033829 8 1 -0.000026782 -0.000113881 -0.000191178 9 1 0.000019278 0.000480397 -0.000000390 10 1 -0.000059685 0.000081978 -0.000103712 11 1 0.000104957 0.000024089 0.000018120 12 1 -0.000754138 -0.001591911 -0.000033646 13 1 -0.000039991 -0.000160774 0.000117705 14 1 -0.000027460 0.000018218 0.000171754 15 6 -0.000398786 0.009030269 -0.002545713 16 6 0.001623685 0.007218381 0.005450870 17 1 0.000678667 -0.000866663 0.000534149 18 1 0.000167191 0.000061187 -0.000246005 19 6 0.000559868 0.001162027 -0.000101119 20 6 -0.000031562 -0.000437367 -0.000583727 21 8 -0.000215541 -0.000118892 0.000270703 22 8 -0.000009849 -0.000115559 0.000115083 23 8 -0.000615545 0.000036063 0.000521346 ------------------------------------------------------------------- Cartesian Forces: Max 0.009030269 RMS 0.002186240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007982507 RMS 0.000961511 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -4.50D-04 DEPred=-7.19D-04 R= 6.26D-01 SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0218D+00 8.0069D-01 Trust test= 6.26D-01 RLast= 2.67D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00351 0.01069 0.01300 0.01788 0.01845 Eigenvalues --- 0.02088 0.02130 0.02400 0.02448 0.02568 Eigenvalues --- 0.02654 0.02842 0.03269 0.03522 0.04054 Eigenvalues --- 0.04281 0.04672 0.05182 0.05771 0.06330 Eigenvalues --- 0.07032 0.08529 0.09127 0.10147 0.12462 Eigenvalues --- 0.12952 0.14282 0.15029 0.15342 0.15709 Eigenvalues --- 0.15831 0.16115 0.17255 0.19503 0.20383 Eigenvalues --- 0.20975 0.21616 0.22385 0.29365 0.30112 Eigenvalues --- 0.30711 0.31110 0.31761 0.33398 0.33648 Eigenvalues --- 0.33672 0.33715 0.33837 0.34595 0.34905 Eigenvalues --- 0.35056 0.36995 0.40371 0.41695 0.43816 Eigenvalues --- 0.48086 0.53173 0.57017 0.58290 1.02140 Eigenvalues --- 1.622241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.53872761D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41419 -0.13347 -1.17186 1.17541 -0.28427 Iteration 1 RMS(Cart)= 0.00860560 RMS(Int)= 0.00010172 Iteration 2 RMS(Cart)= 0.00006760 RMS(Int)= 0.00008263 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008263 Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00001123 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81319 -0.00015 0.00005 -0.00002 -0.00001 2.81318 R2 2.87532 0.00026 -0.00186 0.00214 0.00042 2.87575 R3 2.12829 0.00020 -0.00002 0.00074 0.00072 2.12901 R4 2.12314 0.00045 0.00030 0.00076 0.00103 2.12417 R5 2.61751 -0.00071 -0.00198 -0.00033 -0.00234 2.61517 R6 2.08265 0.00001 -0.00013 0.00025 0.00012 2.08277 R7 4.15740 0.00798 0.00000 0.00000 0.00000 4.15740 R8 2.65687 0.00039 0.00086 0.00120 0.00207 2.65894 R9 2.07792 -0.00004 -0.00011 0.00003 -0.00008 2.07784 R10 2.61733 -0.00073 -0.00107 -0.00097 -0.00200 2.61533 R11 2.07812 -0.00002 -0.00013 0.00005 -0.00007 2.07804 R12 2.81421 -0.00013 -0.00051 0.00029 -0.00018 2.81403 R13 2.08308 0.00003 -0.00002 0.00014 0.00012 2.08320 R14 4.15740 0.00736 0.00000 0.00000 0.00000 4.15740 R15 2.12848 -0.00054 -0.00142 -0.00116 -0.00249 2.12600 R16 2.12722 0.00017 0.00171 0.00001 0.00171 2.12894 R17 4.61556 0.00020 -0.05521 -0.00887 -0.06416 4.55140 R18 5.39677 0.00047 0.04631 -0.00314 0.04308 5.43985 R19 4.44824 0.00087 0.03359 0.00278 0.03644 4.48468 R20 2.64717 -0.00090 -0.00277 -0.00086 -0.00367 2.64350 R21 2.06408 -0.00021 -0.00099 0.00006 -0.00093 2.06314 R22 2.81157 -0.00003 0.00220 -0.00050 0.00174 2.81331 R23 2.06361 0.00000 0.00005 -0.00017 -0.00012 2.06349 R24 2.81474 -0.00053 0.00148 -0.00158 -0.00011 2.81463 R25 2.30574 0.00010 -0.00117 0.00066 -0.00051 2.30523 R26 2.66666 -0.00060 0.00010 -0.00060 -0.00055 2.66610 R27 2.30623 -0.00036 0.00035 -0.00038 -0.00003 2.30620 R28 2.66413 0.00001 -0.00276 0.00116 -0.00174 2.66240 A1 1.98325 0.00000 0.00059 -0.00030 0.00030 1.98355 A2 1.86939 -0.00038 -0.00014 -0.00063 -0.00077 1.86863 A3 1.92758 0.00030 -0.00236 0.00076 -0.00165 1.92593 A4 1.90431 0.00022 -0.00069 0.00052 -0.00021 1.90410 A5 1.91967 -0.00014 0.00267 0.00023 0.00300 1.92267 A6 1.85438 -0.00002 -0.00020 -0.00063 -0.00086 1.85352 A7 2.09379 0.00003 0.00212 0.00082 0.00291 2.09669 A8 2.02343 -0.00013 -0.00161 -0.00059 -0.00221 2.02122 A9 2.10764 0.00011 0.00092 0.00012 0.00105 2.10869 A10 2.06393 0.00000 -0.00033 0.00063 0.00027 2.06421 A11 2.11180 0.00015 0.00084 0.00032 0.00117 2.11296 A12 2.09398 -0.00016 -0.00089 -0.00093 -0.00180 2.09217 A13 2.06568 0.00005 -0.00042 0.00007 -0.00030 2.06538 A14 2.09342 -0.00016 -0.00012 -0.00089 -0.00103 2.09239 A15 2.11010 0.00010 0.00047 0.00072 0.00117 2.11126 A16 2.10410 0.00006 -0.00111 -0.00005 -0.00120 2.10290 A17 2.10590 0.00006 -0.00007 0.00090 0.00082 2.10671 A18 2.02011 -0.00012 0.00048 -0.00061 -0.00009 2.02002 A19 1.98547 -0.00012 -0.00021 0.00040 0.00002 1.98548 A20 1.91394 -0.00025 0.00578 -0.00095 0.00515 1.91908 A21 1.90485 0.00032 -0.00137 0.00077 -0.00071 1.90414 A22 1.92532 0.00066 0.00433 -0.00117 0.00293 1.92825 A23 1.87388 -0.00035 -0.00326 -0.00044 -0.00354 1.87034 A24 1.85536 -0.00027 -0.00591 0.00151 -0.00447 1.85090 A25 1.83973 0.00128 0.01067 0.00153 0.01217 1.85190 A26 1.35865 0.00150 -0.01561 0.00088 -0.01473 1.34392 A27 1.90562 0.00144 -0.02064 0.00122 -0.01933 1.88629 A28 1.68915 0.00008 -0.00051 0.00197 0.00153 1.69068 A29 2.24609 -0.00068 -0.01193 -0.00488 -0.01689 2.22920 A30 2.20227 0.00061 0.01022 0.00110 0.01129 2.21356 A31 1.87191 0.00007 -0.00040 0.00063 0.00012 1.87203 A32 2.11577 -0.00057 -0.00411 -0.00075 -0.00495 2.11081 A33 2.21049 0.00021 0.00319 0.00118 0.00438 2.21486 A34 1.86884 0.00022 0.00028 0.00018 0.00053 1.86937 A35 2.11013 -0.00036 -0.00140 -0.00049 -0.00198 2.10815 A36 1.59394 -0.00010 -0.00015 -0.00098 -0.00109 1.59285 A37 1.47807 0.00013 -0.00581 0.00323 -0.00240 1.47567 A38 2.35600 0.00003 0.00058 -0.00064 -0.00007 2.35593 A39 1.90047 -0.00018 -0.00042 -0.00062 -0.00094 1.89953 A40 2.02666 0.00016 -0.00018 0.00127 0.00098 2.02765 A41 1.62206 0.00043 0.00697 0.00101 0.00803 1.63009 A42 1.52522 -0.00015 -0.00788 -0.00116 -0.00896 1.51626 A43 1.57580 -0.00015 0.00196 -0.00111 0.00067 1.57647 A44 2.35441 0.00010 -0.00401 0.00139 -0.00263 2.35178 A45 1.90167 -0.00022 0.00029 -0.00034 -0.00003 1.90165 A46 2.02707 0.00012 0.00371 -0.00104 0.00267 2.02973 A47 1.88170 0.00012 0.00016 0.00016 0.00030 1.88200 D1 -0.58688 0.00005 0.01086 0.00475 0.01568 -0.57119 D2 2.91210 0.00001 0.00651 0.00374 0.01031 2.92241 D3 1.51742 0.00007 0.01028 0.00478 0.01508 1.53250 D4 -1.26678 0.00003 0.00592 0.00377 0.00970 -1.25709 D5 -2.75363 0.00000 0.00872 0.00407 0.01278 -2.74085 D6 0.74535 -0.00005 0.00437 0.00306 0.00740 0.75275 D7 0.05931 -0.00005 -0.01457 -0.00475 -0.01934 0.03997 D8 -2.10592 -0.00063 -0.02444 -0.00278 -0.02722 -2.13314 D9 2.15136 -0.00035 -0.01983 -0.00450 -0.02433 2.12702 D10 -2.02521 0.00028 -0.01430 -0.00412 -0.01842 -2.04363 D11 2.09274 -0.00031 -0.02417 -0.00215 -0.02629 2.06645 D12 0.06683 -0.00002 -0.01956 -0.00386 -0.02341 0.04343 D13 2.23034 0.00025 -0.01518 -0.00378 -0.01895 2.21138 D14 0.06510 -0.00034 -0.02505 -0.00181 -0.02683 0.03827 D15 -1.96080 -0.00005 -0.02044 -0.00353 -0.02394 -1.98475 D16 0.79557 0.00063 0.00216 -0.00247 -0.00030 0.79527 D17 -1.40728 0.00051 0.00115 -0.00281 -0.00168 -1.40896 D18 2.81712 0.00032 0.00068 -0.00318 -0.00251 2.81461 D19 0.57245 -0.00001 -0.00278 -0.00107 -0.00391 0.56855 D20 -2.74487 -0.00006 -0.00529 -0.00111 -0.00644 -2.75131 D21 -2.94395 -0.00001 0.00125 -0.00016 0.00110 -2.94285 D22 0.02191 -0.00006 -0.00126 -0.00019 -0.00143 0.02048 D23 0.01348 -0.00002 -0.00107 -0.00172 -0.00281 0.01067 D24 2.97778 -0.00003 -0.00145 -0.00226 -0.00368 2.97410 D25 -2.95423 0.00001 0.00123 -0.00181 -0.00062 -2.95485 D26 0.01006 -0.00001 0.00085 -0.00236 -0.00149 0.00858 D27 -0.56117 -0.00002 -0.00336 0.00140 -0.00190 -0.56306 D28 2.93924 0.00000 -0.00115 0.00072 -0.00034 2.93890 D29 2.75948 0.00003 -0.00291 0.00212 -0.00079 2.75870 D30 -0.02330 0.00004 -0.00070 0.00144 0.00077 -0.02252 D31 0.49838 0.00002 0.01162 0.00214 0.01371 0.51209 D32 2.65745 0.00011 0.02234 0.00028 0.02282 2.68027 D33 -1.61109 -0.00006 0.01577 0.00122 0.01706 -1.59403 D34 -2.98520 0.00004 0.00942 0.00308 0.01242 -2.97278 D35 -0.82613 0.00013 0.02014 0.00122 0.02153 -0.80460 D36 1.18851 -0.00004 0.01357 0.00216 0.01577 1.20428 D37 1.50516 -0.00041 -0.00079 -0.00172 -0.00232 1.50284 D38 1.50884 -0.00035 -0.00462 -0.00369 -0.00800 1.50084 D39 -0.69478 -0.00054 -0.00757 -0.00072 -0.00818 -0.70295 D40 -0.69110 -0.00049 -0.01140 -0.00270 -0.01386 -0.70496 D41 -2.72103 -0.00032 -0.00264 -0.00045 -0.00300 -2.72403 D42 -2.71735 -0.00026 -0.00647 -0.00243 -0.00868 -2.72603 D43 -0.12953 0.00028 -0.00486 0.00449 -0.00044 -0.12997 D44 -2.48299 0.00019 -0.00055 0.00314 0.00258 -2.48041 D45 1.77287 0.00006 -0.00432 0.00411 -0.00023 1.77264 D46 -1.29279 -0.00009 0.00661 0.00287 0.00948 -1.28331 D47 1.30722 0.00024 0.00770 0.00092 0.00866 1.31588 D48 2.35288 -0.00010 0.00827 0.00277 0.01095 2.36383 D49 -1.90379 0.00006 0.00811 0.00407 0.01209 -1.89170 D50 2.62725 -0.00012 0.00131 -0.00360 -0.00240 2.62485 D51 -0.96942 -0.00004 0.00540 -0.00182 0.00358 -0.96584 D52 0.00750 0.00014 0.00999 0.00098 0.01103 0.01854 D53 2.69401 0.00022 0.01408 0.00276 0.01701 2.71103 D54 -2.68223 0.00007 -0.00094 -0.00103 -0.00207 -2.68430 D55 0.00429 0.00015 0.00316 0.00075 0.00391 0.00819 D56 3.11556 0.00014 -0.00600 0.00103 -0.00502 3.11054 D57 -0.01423 -0.00002 -0.00265 -0.00011 -0.00278 -0.01701 D58 0.39877 -0.00028 -0.02088 -0.00141 -0.02217 0.37660 D59 -2.73102 -0.00044 -0.01753 -0.00255 -0.01994 -2.75095 D60 1.60073 -0.00027 0.00186 -0.00201 -0.00033 1.60040 D61 -3.12494 -0.00005 -0.00247 -0.00259 -0.00510 -3.13004 D62 0.00701 -0.00024 -0.00264 -0.00117 -0.00381 0.00320 D63 -1.96438 -0.00003 0.00715 0.00016 0.00715 -1.95723 D64 -0.40686 0.00019 0.00282 -0.00042 0.00238 -0.40448 D65 2.72508 0.00000 0.00265 0.00101 0.00368 2.72876 D66 1.61835 -0.00019 0.00658 -0.00188 0.00465 1.62300 D67 0.01854 -0.00013 0.00098 -0.00063 0.00038 0.01892 D68 -3.11375 -0.00025 0.00360 -0.00151 0.00214 -3.11161 D69 -1.64262 -0.00017 -0.00707 0.00041 -0.00669 -1.64931 D70 -0.01589 0.00022 0.00098 0.00109 0.00203 -0.01386 D71 3.11809 0.00007 0.00080 0.00223 0.00303 3.12112 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.044631 0.001800 NO RMS Displacement 0.008608 0.001200 NO Predicted change in Energy=-6.424859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611829 -1.380626 -1.190362 2 6 0 -0.678753 -0.718392 -1.525000 3 6 0 -1.820924 -1.017958 -0.803302 4 6 0 -1.683006 -1.338638 0.559759 5 6 0 -0.414292 -1.325718 1.112551 6 6 0 0.771794 -1.692855 0.290428 7 1 0 -0.747099 -0.283563 -2.535445 8 1 0 0.651706 -2.342126 -1.776201 9 1 0 1.475576 -0.757935 -1.550512 10 1 0 -2.576212 -1.425831 1.195225 11 1 0 -0.275555 -1.381514 2.204742 12 1 0 1.697527 -1.193967 0.690203 13 1 0 0.934922 -2.800226 0.418139 14 1 0 -2.820993 -0.847502 -1.227340 15 6 0 -0.301379 0.863697 0.928923 16 6 0 -0.390056 1.169633 -0.433207 17 1 0 -1.100523 0.936011 1.669260 18 1 0 -1.267120 1.543530 -0.965484 19 6 0 1.125223 1.020033 1.324790 20 6 0 0.984492 1.507523 -0.896752 21 8 0 1.472095 1.849852 -1.961837 22 8 0 1.747574 0.910658 2.368253 23 8 0 1.874382 1.395386 0.189738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488670 0.000000 3 C 2.489906 1.383887 0.000000 4 C 2.886339 2.395715 1.407051 0.000000 5 C 2.521774 2.719460 2.396628 1.383973 0.000000 6 C 1.521780 2.519811 2.893773 2.494805 1.489119 7 H 2.204423 1.102155 2.166276 3.401381 3.808506 8 H 1.126624 2.114175 2.968813 3.451750 3.242580 9 H 1.124060 2.154843 3.390110 3.842799 3.314496 10 H 3.982043 3.391230 2.175070 1.099653 2.165815 11 H 3.509157 3.809629 3.401275 2.165346 1.102380 12 H 2.179474 3.283291 3.826361 3.386140 2.157664 13 H 2.169546 3.273190 3.501869 3.001640 2.115835 14 H 3.474170 2.166672 1.099546 2.174846 3.390574 15 C 3.219052 2.944003 2.974936 2.625919 2.200002 16 C 2.842688 2.199999 2.640058 2.991508 2.935427 17 H 4.059112 3.621911 3.232729 2.596980 2.428221 18 H 3.483060 2.403233 2.625686 3.287282 3.643918 19 C 3.514644 3.794437 4.166769 3.746298 2.813841 20 C 2.926856 2.848820 3.775864 4.163845 3.744483 21 O 3.430921 3.378291 4.517799 5.145831 4.805680 22 O 4.382195 4.868089 5.149029 4.483175 3.354375 23 O 3.347380 3.731874 4.523897 4.501867 3.673421 6 7 8 9 10 6 C 0.000000 7 H 3.504098 0.000000 8 H 2.169546 2.602074 0.000000 9 H 2.181387 2.476975 1.799822 0.000000 10 H 3.478376 4.309097 4.482011 4.939852 0.000000 11 H 2.204194 4.888478 4.198868 4.190137 2.512789 12 H 1.125029 4.148474 2.914645 2.293511 4.309716 13 H 1.126584 4.229237 2.259468 2.887707 3.849790 14 H 3.990785 2.515989 3.820313 4.309637 2.502639 15 C 2.845230 3.676508 4.301554 3.454686 3.238474 16 C 3.172914 2.580438 3.901455 2.905937 3.763973 17 H 3.509656 4.392244 5.068302 4.457878 2.825007 18 H 4.026001 2.464441 4.408796 3.627862 3.898652 19 C 2.924821 4.484012 4.598312 3.398718 4.438429 20 C 3.420096 2.981897 3.962824 2.408499 5.065525 21 O 4.256042 3.131343 4.275533 2.640029 6.089821 22 O 3.470991 5.629903 5.381266 4.267893 5.052751 23 O 3.280712 4.137349 4.396458 2.797196 5.364518 11 12 13 14 15 11 H 0.000000 12 H 2.494405 0.000000 13 H 2.582624 1.798792 0.000000 14 H 4.306230 4.920776 4.541765 0.000000 15 C 2.582509 2.878644 3.900471 3.731773 0.000000 16 C 3.671544 3.347635 4.270848 3.257136 1.398878 17 H 2.517585 3.650266 4.434840 3.811985 1.091769 18 H 4.425994 4.361689 5.062769 2.863586 2.232400 19 C 2.916149 2.373190 3.930981 5.057042 1.488739 20 C 4.421937 3.213238 4.504232 4.487444 2.324019 21 O 5.554853 4.043386 5.251292 5.123066 3.531884 22 O 3.061673 2.692174 4.270130 6.073815 2.504413 23 O 4.048907 2.643197 4.305568 5.393070 2.358606 16 17 18 19 20 16 C 0.000000 17 H 2.231527 0.000000 18 H 1.091952 2.709006 0.000000 19 C 2.325727 2.253811 3.353015 0.000000 20 C 1.489438 3.355344 2.252949 2.278750 0.000000 21 O 2.503400 4.542943 2.930845 3.407468 1.220390 22 O 3.533371 2.932727 4.539022 1.219877 3.405702 23 O 2.359387 3.354113 3.350451 1.410841 1.408879 21 22 23 21 O 0.000000 22 O 4.439331 0.000000 23 O 2.235542 2.235391 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 0.992876 0.807098 1.411971 2 6 0 1.429777 1.337122 0.091240 3 6 0 2.318186 0.616130 -0.687247 4 6 0 2.269664 -0.788758 -0.626167 5 6 0 1.327948 -1.378291 0.199062 6 6 0 0.907117 -0.711431 1.462262 7 1 0 1.299971 2.421470 -0.057375 8 1 0 1.743841 1.159319 2.174383 9 1 0 0.008226 1.260783 1.708866 10 1 0 2.847990 -1.388690 -1.343702 11 1 0 1.124181 -2.459944 0.137854 12 1 0 -0.134387 -1.027981 1.746438 13 1 0 1.582280 -1.091892 2.279939 14 1 0 2.927919 1.110084 -1.457466 15 6 0 -0.310265 -0.711763 -1.109374 16 6 0 -0.284410 0.686791 -1.124748 17 1 0 0.074484 -1.381920 -1.880618 18 1 0 0.109747 1.326612 -1.916978 19 6 0 -1.440864 -1.123037 -0.232479 20 6 0 -1.393009 1.155163 -0.247214 21 8 0 -1.823370 2.248073 0.083977 22 8 0 -1.925408 -2.190029 0.106410 23 8 0 -2.062018 0.034207 0.282715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165347 0.8868156 0.6793428 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9649534837 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509023317340E-01 A.U. after 13 cycles Convg = 0.9494D-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 0.000101499 0.000003406 -0.000032901 2 6 -0.001545983 -0.008267607 -0.004424203 3 6 0.000195757 0.000135762 -0.000345586 4 6 0.000294060 -0.000140682 0.000293391 5 6 -0.000910073 -0.009105306 0.000560025 6 6 0.000438506 -0.000340631 0.000084898 7 1 -0.000011395 -0.000029854 -0.000056826 8 1 0.000050823 0.000023989 0.000006235 9 1 0.000014103 -0.000118803 0.000242239 10 1 -0.000061608 0.000073523 -0.000072646 11 1 0.000092396 -0.000006154 0.000015456 12 1 -0.000474827 -0.000516543 -0.000097619 13 1 -0.000135710 0.000051461 -0.000074771 14 1 -0.000032350 -0.000014757 0.000061193 15 6 0.000727589 0.009073970 -0.001221092 16 6 0.001048508 0.008044961 0.005078476 17 1 0.000082681 -0.000155726 0.000229048 18 1 -0.000041989 0.000025006 -0.000062553 19 6 -0.000096026 0.000994741 -0.000494738 20 6 -0.000499010 0.000192079 -0.000912385 21 8 0.000174586 0.000112177 0.000266706 22 8 0.000220275 -0.000227726 0.000369480 23 8 0.000368187 0.000192715 0.000588173 ------------------------------------------------------------------- Cartesian Forces: Max 0.009105306 RMS 0.002268207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008940844 RMS 0.001068082 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -6.94D-05 DEPred=-6.42D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0218D+00 4.1387D-01 Trust test= 1.08D+00 RLast= 1.38D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00369 0.01080 0.01232 0.01823 0.01843 Eigenvalues --- 0.02097 0.02208 0.02396 0.02444 0.02569 Eigenvalues --- 0.02641 0.02848 0.03268 0.03578 0.03964 Eigenvalues --- 0.04283 0.04607 0.05209 0.05761 0.06412 Eigenvalues --- 0.07037 0.08260 0.09158 0.10192 0.12370 Eigenvalues --- 0.12971 0.14373 0.15015 0.15345 0.15705 Eigenvalues --- 0.15811 0.16119 0.17365 0.19405 0.20388 Eigenvalues --- 0.20899 0.21588 0.22240 0.29437 0.30386 Eigenvalues --- 0.30706 0.31141 0.31766 0.33387 0.33649 Eigenvalues --- 0.33672 0.33715 0.33840 0.34603 0.34915 Eigenvalues --- 0.35089 0.36575 0.40184 0.41552 0.43902 Eigenvalues --- 0.48084 0.53188 0.56855 0.58153 1.02101 Eigenvalues --- 1.628161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.06993786D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33646 -0.36768 -0.38725 1.02021 -0.60174 Iteration 1 RMS(Cart)= 0.00307308 RMS(Int)= 0.00004060 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00004016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004016 Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000713 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81318 -0.00003 0.00017 -0.00012 0.00007 2.81325 R2 2.87575 -0.00009 0.00056 -0.00120 -0.00067 2.87508 R3 2.12901 -0.00002 0.00032 -0.00025 0.00007 2.12908 R4 2.12417 0.00032 0.00012 -0.00029 -0.00016 2.12401 R5 2.61517 -0.00026 -0.00047 -0.00045 -0.00091 2.61425 R6 2.08277 0.00004 0.00011 -0.00001 0.00010 2.08287 R7 4.15740 0.00894 0.00000 0.00000 0.00000 4.15740 R8 2.65894 0.00011 0.00101 -0.00054 0.00045 2.65939 R9 2.07784 0.00000 0.00004 -0.00005 -0.00002 2.07783 R10 2.61533 -0.00024 -0.00063 -0.00029 -0.00095 2.61438 R11 2.07804 0.00000 0.00005 -0.00006 -0.00001 2.07803 R12 2.81403 -0.00004 0.00020 -0.00015 0.00003 2.81406 R13 2.08320 0.00003 0.00007 0.00002 0.00009 2.08329 R14 4.15740 0.00845 0.00000 0.00000 0.00000 4.15740 R15 2.12600 0.00020 -0.00065 -0.00024 -0.00092 2.12507 R16 2.12894 -0.00008 0.00022 -0.00030 -0.00008 2.12885 R17 4.55140 0.00071 0.01068 -0.00233 0.00839 4.55979 R18 5.43985 0.00043 -0.00015 0.00269 0.00258 5.44243 R19 4.48468 0.00071 0.00112 0.00524 0.00631 4.49099 R20 2.64350 -0.00012 -0.00092 0.00007 -0.00082 2.64267 R21 2.06314 0.00008 -0.00015 0.00024 0.00009 2.06323 R22 2.81331 -0.00019 0.00051 0.00020 0.00070 2.81401 R23 2.06349 0.00007 0.00005 0.00018 0.00023 2.06372 R24 2.81463 0.00007 -0.00008 0.00071 0.00063 2.81526 R25 2.30523 0.00045 0.00011 0.00002 0.00013 2.30536 R26 2.66610 -0.00022 -0.00062 -0.00054 -0.00115 2.66496 R27 2.30620 -0.00013 -0.00011 -0.00003 -0.00014 2.30606 R28 2.66240 0.00052 0.00048 0.00085 0.00136 2.66375 A1 1.98355 0.00000 0.00004 -0.00015 -0.00009 1.98346 A2 1.86863 -0.00028 -0.00093 0.00052 -0.00040 1.86823 A3 1.92593 0.00031 0.00145 0.00028 0.00168 1.92761 A4 1.90410 0.00015 -0.00019 -0.00038 -0.00058 1.90352 A5 1.92267 -0.00015 0.00021 -0.00003 0.00017 1.92284 A6 1.85352 -0.00003 -0.00066 -0.00025 -0.00089 1.85262 A7 2.09669 0.00003 -0.00017 0.00056 0.00042 2.09712 A8 2.02122 -0.00002 -0.00035 -0.00017 -0.00053 2.02070 A9 2.10869 -0.00002 0.00051 -0.00038 0.00012 2.10881 A10 2.06421 -0.00001 0.00001 -0.00026 -0.00023 2.06397 A11 2.11296 0.00008 0.00056 0.00036 0.00091 2.11387 A12 2.09217 -0.00006 -0.00067 -0.00012 -0.00080 2.09137 A13 2.06538 -0.00002 0.00005 -0.00030 -0.00028 2.06510 A14 2.09239 -0.00010 -0.00059 -0.00045 -0.00103 2.09136 A15 2.11126 0.00012 0.00048 0.00057 0.00106 2.11233 A16 2.10290 0.00005 0.00019 -0.00005 0.00019 2.10309 A17 2.10671 0.00007 0.00037 0.00032 0.00069 2.10740 A18 2.02002 -0.00011 -0.00048 -0.00042 -0.00093 2.01908 A19 1.98548 -0.00004 -0.00019 -0.00014 -0.00026 1.98523 A20 1.91908 -0.00042 0.00050 -0.00052 -0.00016 1.91893 A21 1.90414 0.00023 -0.00011 -0.00051 -0.00057 1.90357 A22 1.92825 0.00066 0.00018 0.00078 0.00104 1.92929 A23 1.87034 -0.00034 -0.00049 -0.00023 -0.00080 1.86955 A24 1.85090 -0.00010 0.00008 0.00067 0.00078 1.85167 A25 1.85190 0.00155 -0.00326 0.00109 -0.00216 1.84975 A26 1.34392 0.00179 -0.00014 -0.00098 -0.00110 1.34282 A27 1.88629 0.00170 0.00005 -0.00121 -0.00120 1.88509 A28 1.69068 0.00008 0.00116 0.00178 0.00288 1.69356 A29 2.22920 -0.00021 -0.00496 -0.00205 -0.00696 2.22224 A30 2.21356 0.00008 0.00268 0.00037 0.00305 2.21661 A31 1.87203 0.00016 -0.00003 -0.00006 -0.00005 1.87198 A32 2.11081 -0.00022 -0.00113 -0.00072 -0.00196 2.10885 A33 2.21486 0.00012 0.00108 0.00002 0.00109 2.21595 A34 1.86937 -0.00004 0.00025 -0.00013 0.00010 1.86947 A35 2.10815 -0.00003 -0.00118 0.00013 -0.00101 2.10714 A36 1.59285 -0.00006 -0.00199 -0.00195 -0.00390 1.58895 A37 1.47567 0.00005 0.00304 0.00327 0.00620 1.48187 A38 2.35593 -0.00004 -0.00072 -0.00044 -0.00114 2.35478 A39 1.89953 0.00006 0.00004 0.00052 0.00053 1.90007 A40 2.02765 -0.00001 0.00067 -0.00007 0.00062 2.02827 A41 1.63009 0.00034 -0.00061 0.00040 -0.00024 1.62985 A42 1.51626 0.00006 0.00098 0.00163 0.00257 1.51882 A43 1.57647 -0.00032 -0.00084 -0.00175 -0.00251 1.57396 A44 2.35178 0.00040 0.00037 0.00093 0.00129 2.35307 A45 1.90165 -0.00014 -0.00018 -0.00005 -0.00022 1.90142 A46 2.02973 -0.00026 -0.00018 -0.00089 -0.00107 2.02866 A47 1.88200 -0.00004 -0.00006 -0.00026 -0.00031 1.88169 D1 -0.57119 0.00000 -0.00045 0.00142 0.00094 -0.57025 D2 2.92241 0.00002 -0.00060 0.00148 0.00086 2.92327 D3 1.53250 0.00000 -0.00132 0.00122 -0.00012 1.53238 D4 -1.25709 0.00002 -0.00147 0.00127 -0.00020 -1.25729 D5 -2.74085 -0.00003 -0.00186 0.00136 -0.00053 -2.74138 D6 0.75275 -0.00001 -0.00201 0.00141 -0.00061 0.75214 D7 0.03997 -0.00001 0.00076 -0.00255 -0.00177 0.03821 D8 -2.13314 -0.00053 0.00023 -0.00306 -0.00283 -2.13597 D9 2.12702 -0.00030 -0.00007 -0.00328 -0.00335 2.12368 D10 -2.04363 0.00024 0.00205 -0.00285 -0.00080 -2.04443 D11 2.06645 -0.00028 0.00152 -0.00336 -0.00186 2.06459 D12 0.04343 -0.00006 0.00122 -0.00358 -0.00238 0.04105 D13 2.21138 0.00027 0.00284 -0.00231 0.00052 2.21190 D14 0.03827 -0.00024 0.00231 -0.00283 -0.00054 0.03773 D15 -1.98475 -0.00002 0.00201 -0.00305 -0.00106 -1.98581 D16 0.79527 0.00056 -0.00036 -0.00292 -0.00334 0.79194 D17 -1.40896 0.00046 -0.00157 -0.00291 -0.00457 -1.41353 D18 2.81461 0.00037 -0.00108 -0.00231 -0.00346 2.81115 D19 0.56855 -0.00001 0.00011 0.00006 0.00019 0.56874 D20 -2.75131 -0.00001 -0.00061 -0.00012 -0.00071 -2.75202 D21 -2.94285 -0.00003 0.00010 0.00006 0.00015 -2.94270 D22 0.02048 -0.00003 -0.00062 -0.00012 -0.00075 0.01973 D23 0.01067 0.00001 -0.00012 -0.00031 -0.00042 0.01025 D24 2.97410 -0.00002 -0.00052 -0.00131 -0.00184 2.97225 D25 -2.95485 0.00000 0.00047 -0.00018 0.00029 -2.95456 D26 0.00858 -0.00003 0.00006 -0.00118 -0.00114 0.00744 D27 -0.56306 -0.00002 0.00039 -0.00089 -0.00054 -0.56360 D28 2.93890 -0.00001 0.00019 -0.00031 -0.00017 2.93873 D29 2.75870 0.00003 0.00091 0.00023 0.00113 2.75983 D30 -0.02252 0.00003 0.00071 0.00081 0.00150 -0.02103 D31 0.51209 0.00001 -0.00073 0.00241 0.00170 0.51379 D32 2.68027 -0.00005 -0.00004 0.00223 0.00211 2.68238 D33 -1.59403 -0.00001 -0.00012 0.00330 0.00313 -1.59090 D34 -2.97278 0.00004 -0.00038 0.00201 0.00165 -2.97112 D35 -0.80460 -0.00002 0.00031 0.00182 0.00207 -0.80253 D36 1.20428 0.00002 0.00023 0.00289 0.00308 1.20737 D37 1.50284 -0.00034 0.00019 -0.00018 -0.00006 1.50278 D38 1.50084 -0.00032 -0.00061 -0.00211 -0.00286 1.49798 D39 -0.70295 -0.00046 -0.00010 -0.00018 -0.00037 -0.70332 D40 -0.70496 -0.00045 -0.00090 -0.00211 -0.00317 -0.70813 D41 -2.72403 -0.00034 0.00034 -0.00067 -0.00038 -2.72441 D42 -2.72603 -0.00033 -0.00046 -0.00260 -0.00318 -2.72921 D43 -0.12997 0.00041 0.00166 0.00398 0.00568 -0.12429 D44 -2.48041 0.00002 0.00131 0.00300 0.00431 -2.47611 D45 1.77264 0.00026 0.00147 0.00383 0.00529 1.77793 D46 -1.28331 0.00010 0.00081 0.00219 0.00302 -1.28029 D47 1.31588 0.00009 0.00054 0.00284 0.00337 1.31926 D48 2.36383 -0.00008 0.00067 0.00290 0.00358 2.36741 D49 -1.89170 -0.00009 0.00150 0.00295 0.00443 -1.88727 D50 2.62485 -0.00014 -0.00176 -0.00136 -0.00310 2.62175 D51 -0.96584 -0.00005 -0.00170 -0.00130 -0.00299 -0.96883 D52 0.01854 0.00001 0.00192 -0.00089 0.00110 0.01964 D53 2.71103 0.00010 0.00198 -0.00084 0.00121 2.71224 D54 -2.68430 0.00000 -0.00097 0.00027 -0.00070 -2.68500 D55 0.00819 0.00008 -0.00091 0.00033 -0.00060 0.00759 D56 3.11054 0.00010 0.00191 0.00101 0.00292 3.11346 D57 -0.01701 0.00002 0.00136 0.00053 0.00190 -0.01511 D58 0.37660 0.00000 -0.00205 0.00178 -0.00023 0.37637 D59 -2.75095 -0.00008 -0.00260 0.00130 -0.00124 -2.75220 D60 1.60040 -0.00040 -0.00094 -0.00283 -0.00367 1.59673 D61 -3.13004 0.00004 -0.00017 -0.00008 -0.00023 -3.13027 D62 0.00320 -0.00016 0.00017 -0.00110 -0.00091 0.00229 D63 -1.95723 -0.00027 -0.00022 -0.00280 -0.00295 -1.96017 D64 -0.40448 0.00017 0.00054 -0.00006 0.00049 -0.40399 D65 2.72876 -0.00004 0.00088 -0.00108 -0.00019 2.72857 D66 1.62300 -0.00014 -0.00087 -0.00104 -0.00189 1.62111 D67 0.01892 -0.00012 -0.00124 -0.00123 -0.00247 0.01645 D68 -3.11161 -0.00019 -0.00168 -0.00160 -0.00326 -3.11486 D69 -1.64931 -0.00007 0.00160 0.00162 0.00323 -1.64608 D70 -0.01386 0.00018 0.00067 0.00144 0.00211 -0.01175 D71 3.12112 0.00002 0.00095 0.00064 0.00158 3.12270 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009751 0.001800 NO RMS Displacement 0.003071 0.001200 NO Predicted change in Energy=-5.854528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613316 -1.380907 -1.188449 2 6 0 -0.676857 -0.718528 -1.524544 3 6 0 -1.819823 -1.017668 -0.804857 4 6 0 -1.683760 -1.338283 0.558651 5 6 0 -0.416040 -1.325922 1.112474 6 6 0 0.770761 -1.694437 0.291971 7 1 0 -0.743393 -0.283614 -2.535129 8 1 0 0.653391 -2.342316 -1.774500 9 1 0 1.478663 -0.759804 -1.547241 10 1 0 -2.578369 -1.423293 1.192426 11 1 0 -0.277640 -1.381405 2.204773 12 1 0 1.696972 -1.198375 0.692777 13 1 0 0.930266 -2.802422 0.418546 14 1 0 -2.819602 -0.846579 -1.229304 15 6 0 -0.299943 0.863372 0.929405 16 6 0 -0.392027 1.169639 -0.431978 17 1 0 -1.095877 0.931793 1.673628 18 1 0 -1.270411 1.542094 -0.963342 19 6 0 1.127709 1.021467 1.322176 20 6 0 0.981160 1.510417 -0.898500 21 8 0 1.467197 1.853973 -1.963820 22 8 0 1.751848 0.909725 2.364401 23 8 0 1.873667 1.400546 0.187007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488709 0.000000 3 C 2.489830 1.383404 0.000000 4 C 2.886301 2.395339 1.407288 0.000000 5 C 2.521278 2.718605 2.396202 1.383469 0.000000 6 C 1.521426 2.519469 2.893472 2.494522 1.489136 7 H 2.204146 1.102207 2.165960 3.401190 3.807699 8 H 1.126662 2.113937 2.968449 3.451659 3.242122 9 H 1.123978 2.156035 3.390817 3.843220 3.314283 10 H 3.982112 3.390334 2.174640 1.099647 2.165997 11 H 3.508242 3.808750 3.401250 2.165352 1.102429 12 H 2.178678 3.283569 3.826671 3.386283 2.158062 13 H 2.168777 3.271247 3.499293 2.999410 2.115213 14 H 3.474493 2.166776 1.099538 2.174555 3.389809 15 C 3.218096 2.943864 2.975905 2.626726 2.200000 16 C 2.843985 2.200000 2.638551 2.989915 2.934916 17 H 4.057267 3.623180 3.235333 2.596541 2.423706 18 H 3.484686 2.403677 2.622852 3.283884 3.642043 19 C 3.512726 3.793132 4.167768 3.749099 2.817333 20 C 2.929016 2.847656 3.774320 4.164154 3.747132 21 O 3.434350 3.377528 4.515974 5.146055 4.808523 22 O 4.377899 4.865563 5.149357 4.485273 3.356363 23 O 3.349156 3.731628 4.524756 4.504951 3.678705 6 7 8 9 10 6 C 0.000000 7 H 3.503653 0.000000 8 H 2.168830 2.601503 0.000000 9 H 2.181139 2.477945 1.799185 0.000000 10 H 3.478651 4.308210 4.482357 4.940193 0.000000 11 H 2.203621 4.887611 4.198187 4.189105 2.513952 12 H 1.124539 4.148680 2.912922 2.292964 4.310311 13 H 1.126540 4.227260 2.257832 2.887447 3.848559 14 H 3.990470 2.516496 3.820490 4.310881 2.501113 15 C 2.845192 3.676305 4.300742 3.454261 3.238710 16 C 3.174762 2.580436 3.902447 2.909647 3.760595 17 H 3.505767 4.394894 5.066489 4.456877 2.824141 18 H 4.027075 2.466064 4.409947 3.632778 3.892507 19 C 2.926580 4.481413 4.596674 3.395534 4.441700 20 C 3.425285 2.978454 3.964638 2.412939 5.064472 21 O 4.262022 3.127680 4.278664 2.646790 6.088429 22 O 3.469749 5.626338 5.377070 4.261796 5.056410 23 O 3.287299 4.134661 4.398363 2.798349 5.367081 11 12 13 14 15 11 H 0.000000 12 H 2.493737 0.000000 13 H 2.582428 1.798891 0.000000 14 H 4.305867 4.921137 4.538969 0.000000 15 C 2.581876 2.880011 3.900313 3.732645 0.000000 16 C 3.670608 3.352085 4.271899 3.254840 1.398443 17 H 2.510481 3.646874 4.429995 3.815868 1.091815 18 H 4.423731 4.365576 5.062352 2.859456 2.232703 19 C 2.920236 2.376531 3.934166 5.057757 1.489112 20 C 4.424648 3.222126 4.509743 4.484490 2.324033 21 O 5.557814 4.053039 5.257944 5.119486 3.531972 22 O 3.064895 2.690989 4.270994 6.074329 2.504238 23 O 4.054473 2.653566 4.313764 5.392799 2.358875 16 17 18 19 20 16 C 0.000000 17 H 2.232834 0.000000 18 H 1.092075 2.712294 0.000000 19 C 2.325642 2.252975 3.353450 0.000000 20 C 1.489771 3.356297 2.252727 2.278585 0.000000 21 O 2.504310 4.544314 2.931334 3.406771 1.220315 22 O 3.533198 2.930391 4.539583 1.219946 3.406070 23 O 2.360049 3.353798 3.350905 1.410235 1.409597 21 22 23 21 O 0.000000 22 O 4.439158 0.000000 23 O 2.235368 2.235350 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 0.991430 0.802560 1.414826 2 6 0 1.426089 1.338507 0.095702 3 6 0 2.316003 0.623614 -0.685826 4 6 0 2.271684 -0.781867 -0.629991 5 6 0 1.332746 -1.376726 0.193736 6 6 0 0.911661 -0.716097 1.460141 7 1 0 1.292589 2.423042 -0.048595 8 1 0 1.741996 1.154557 2.177791 9 1 0 0.005904 1.251573 1.715580 10 1 0 2.850389 -1.376420 -1.351677 11 1 0 1.131246 -2.458666 0.129284 12 1 0 -0.127374 -1.037310 1.746179 13 1 0 1.591251 -1.096170 2.274263 14 1 0 2.923538 1.121477 -1.455253 15 6 0 -0.309940 -0.710920 -1.109447 16 6 0 -0.285144 0.687228 -1.123935 17 1 0 0.075845 -1.382976 -1.878584 18 1 0 0.108900 1.328873 -1.914915 19 6 0 -1.440606 -1.123622 -0.232677 20 6 0 -1.394909 1.154462 -0.246706 21 8 0 -1.827189 2.246126 0.085817 22 8 0 -1.921941 -2.191972 0.106755 23 8 0 -2.064416 0.031994 0.281301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166334 0.8863029 0.6791102 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9305243437 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509201706676E-01 A.U. after 13 cycles Convg = 0.4094D-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 0.000055099 -0.000092862 -0.000262188 2 6 -0.001219627 -0.008281547 -0.004914937 3 6 -0.000088980 0.000045001 -0.000117931 4 6 -0.000043879 -0.000049207 0.000162570 5 6 -0.000480778 -0.009377499 0.000921747 6 6 0.000207878 -0.000461946 0.000100965 7 1 -0.000021910 -0.000012024 -0.000047761 8 1 0.000027505 0.000004317 -0.000054562 9 1 -0.000085058 0.000080574 0.000244429 10 1 -0.000017616 0.000009463 -0.000002403 11 1 0.000025579 -0.000009645 0.000020531 12 1 -0.000312378 -0.000359960 0.000093161 13 1 -0.000043762 -0.000007380 -0.000009915 14 1 -0.000013797 -0.000007184 -0.000012026 15 6 0.000929924 0.009132913 -0.000944144 16 6 0.001303840 0.008398453 0.004828090 17 1 -0.000017749 0.000020927 0.000058286 18 1 -0.000011217 -0.000033329 0.000015416 19 6 -0.000260692 0.000761730 -0.000276766 20 6 -0.000287695 0.000178038 -0.000483566 21 8 0.000033580 0.000065480 0.000238231 22 8 0.000225707 -0.000156464 0.000334989 23 8 0.000096027 0.000152149 0.000107784 ------------------------------------------------------------------- Cartesian Forces: Max 0.009377499 RMS 0.002303279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009127550 RMS 0.001090329 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 DE= -1.78D-05 DEPred=-5.85D-06 R= 3.05D+00 SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0218D+00 7.7608D-02 Trust test= 3.05D+00 RLast= 2.59D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00345 0.00898 0.01093 0.01589 0.01834 Eigenvalues --- 0.01890 0.02109 0.02412 0.02500 0.02579 Eigenvalues --- 0.02677 0.02848 0.03066 0.03290 0.03769 Eigenvalues --- 0.04096 0.04559 0.05192 0.05766 0.06341 Eigenvalues --- 0.06809 0.07851 0.08993 0.09888 0.12313 Eigenvalues --- 0.12970 0.14016 0.14937 0.15314 0.15702 Eigenvalues --- 0.15916 0.16112 0.17351 0.18414 0.19728 Eigenvalues --- 0.20388 0.21031 0.22310 0.29593 0.30231 Eigenvalues --- 0.30895 0.31253 0.31772 0.33372 0.33644 Eigenvalues --- 0.33662 0.33714 0.33800 0.34521 0.34929 Eigenvalues --- 0.35105 0.37392 0.40179 0.42050 0.43710 Eigenvalues --- 0.47885 0.53247 0.57124 0.60868 1.01988 Eigenvalues --- 1.613521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.06258521D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.15087 -0.67234 -0.70380 0.25088 -0.02561 Iteration 1 RMS(Cart)= 0.00668073 RMS(Int)= 0.00004380 Iteration 2 RMS(Cart)= 0.00003369 RMS(Int)= 0.00003432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003432 Iteration 1 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000482 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81325 -0.00003 -0.00013 0.00020 0.00008 2.81334 R2 2.87508 0.00027 0.00036 0.00045 0.00076 2.87584 R3 2.12908 0.00003 0.00041 -0.00008 0.00033 2.12941 R4 2.12401 0.00032 0.00021 0.00008 0.00029 2.12430 R5 2.61425 0.00013 -0.00137 0.00044 -0.00092 2.61334 R6 2.08287 0.00004 0.00017 0.00014 0.00031 2.08318 R7 4.15740 0.00913 0.00000 0.00000 0.00000 4.15740 R8 2.65939 0.00025 0.00075 0.00102 0.00177 2.66116 R9 2.07783 0.00002 -0.00005 0.00012 0.00006 2.07789 R10 2.61438 0.00011 -0.00159 0.00058 -0.00103 2.61335 R11 2.07803 0.00001 -0.00003 0.00010 0.00007 2.07810 R12 2.81406 -0.00003 0.00018 0.00007 0.00023 2.81428 R13 2.08329 0.00002 0.00017 0.00002 0.00019 2.08348 R14 4.15740 0.00869 0.00000 0.00000 0.00000 4.15740 R15 2.12507 0.00039 -0.00166 0.00021 -0.00148 2.12359 R16 2.12885 0.00000 -0.00006 0.00020 0.00015 2.12900 R17 4.55979 0.00062 0.00349 -0.00113 0.00240 4.56219 R18 5.44243 0.00049 0.00425 0.00158 0.00582 5.44825 R19 4.49099 0.00062 0.00983 0.00663 0.01645 4.50744 R20 2.64267 0.00001 -0.00135 0.00020 -0.00114 2.64154 R21 2.06323 0.00005 0.00008 0.00013 0.00022 2.06345 R22 2.81401 -0.00035 0.00059 0.00046 0.00105 2.81506 R23 2.06372 -0.00001 0.00021 -0.00007 0.00014 2.06386 R24 2.81526 -0.00020 -0.00017 0.00005 -0.00012 2.81514 R25 2.30536 0.00042 0.00061 -0.00011 0.00049 2.30586 R26 2.66496 0.00000 -0.00188 -0.00019 -0.00205 2.66291 R27 2.30606 -0.00018 -0.00046 0.00004 -0.00041 2.30565 R28 2.66375 0.00020 0.00222 0.00008 0.00233 2.66609 A1 1.98346 0.00005 -0.00037 0.00062 0.00023 1.98370 A2 1.86823 -0.00030 -0.00066 -0.00009 -0.00074 1.86749 A3 1.92761 0.00025 0.00223 0.00016 0.00239 1.92999 A4 1.90352 0.00019 -0.00011 -0.00019 -0.00029 1.90323 A5 1.92284 -0.00019 -0.00011 -0.00018 -0.00032 1.92252 A6 1.85262 0.00000 -0.00108 -0.00039 -0.00145 1.85117 A7 2.09712 -0.00006 0.00093 0.00006 0.00100 2.09812 A8 2.02070 0.00004 -0.00098 0.00020 -0.00077 2.01993 A9 2.10881 0.00002 0.00010 0.00013 0.00023 2.10905 A10 2.06397 0.00001 -0.00002 0.00017 0.00017 2.06414 A11 2.11387 -0.00001 0.00126 -0.00029 0.00096 2.11483 A12 2.09137 0.00000 -0.00143 0.00015 -0.00128 2.09009 A13 2.06510 0.00000 -0.00031 0.00021 -0.00013 2.06498 A14 2.09136 -0.00002 -0.00170 0.00015 -0.00154 2.08982 A15 2.11233 0.00001 0.00160 -0.00004 0.00157 2.11390 A16 2.10309 -0.00004 0.00002 -0.00046 -0.00043 2.10266 A17 2.10740 0.00005 0.00129 0.00013 0.00142 2.10882 A18 2.01908 -0.00001 -0.00136 0.00007 -0.00130 2.01779 A19 1.98523 0.00002 -0.00028 0.00016 -0.00007 1.98515 A20 1.91893 -0.00039 -0.00097 0.00082 -0.00025 1.91867 A21 1.90357 0.00026 -0.00026 -0.00022 -0.00042 1.90315 A22 1.92929 0.00057 0.00117 -0.00122 0.00004 1.92934 A23 1.86955 -0.00035 -0.00133 0.00017 -0.00121 1.86834 A24 1.85167 -0.00012 0.00174 0.00028 0.00204 1.85371 A25 1.84975 0.00161 -0.00086 0.00189 0.00098 1.85073 A26 1.34282 0.00180 -0.00152 -0.00095 -0.00247 1.34035 A27 1.88509 0.00167 -0.00180 -0.00099 -0.00287 1.88222 A28 1.69356 0.00007 0.00361 0.00370 0.00726 1.70082 A29 2.22224 -0.00005 -0.00960 -0.00289 -0.01243 2.20981 A30 2.21661 -0.00004 0.00384 -0.00039 0.00346 2.22006 A31 1.87198 0.00014 0.00018 -0.00059 -0.00037 1.87161 A32 2.10885 -0.00011 -0.00229 -0.00027 -0.00251 2.10635 A33 2.21595 0.00004 0.00172 -0.00042 0.00130 2.21726 A34 1.86947 0.00001 0.00022 0.00040 0.00060 1.87007 A35 2.10714 0.00000 -0.00160 0.00008 -0.00149 2.10565 A36 1.58895 -0.00007 -0.00587 -0.00239 -0.00825 1.58070 A37 1.48187 0.00000 0.00832 0.00562 0.01381 1.49569 A38 2.35478 0.00005 -0.00194 -0.00054 -0.00248 2.35230 A39 1.90007 -0.00009 0.00037 0.00036 0.00070 1.90077 A40 2.02827 0.00004 0.00158 0.00018 0.00180 2.03008 A41 1.62985 0.00034 0.00013 -0.00097 -0.00088 1.62897 A42 1.51882 0.00002 0.00310 0.00194 0.00502 1.52385 A43 1.57396 -0.00029 -0.00365 -0.00323 -0.00682 1.56714 A44 2.35307 0.00027 0.00246 0.00035 0.00280 2.35587 A45 1.90142 -0.00013 -0.00046 -0.00013 -0.00058 1.90084 A46 2.02866 -0.00014 -0.00201 -0.00020 -0.00221 2.02645 A47 1.88169 0.00006 -0.00027 -0.00005 -0.00030 1.88139 D1 -0.57025 0.00000 0.00347 0.00351 0.00695 -0.56330 D2 2.92327 0.00000 0.00325 0.00231 0.00554 2.92881 D3 1.53238 0.00005 0.00265 0.00359 0.00622 1.53860 D4 -1.25729 0.00006 0.00243 0.00239 0.00481 -1.25247 D5 -2.74138 0.00001 0.00215 0.00316 0.00531 -2.73606 D6 0.75214 0.00002 0.00193 0.00196 0.00390 0.75604 D7 0.03821 0.00000 -0.00496 -0.00400 -0.00894 0.02926 D8 -2.13597 -0.00046 -0.00561 -0.00314 -0.00875 -2.14471 D9 2.12368 -0.00025 -0.00700 -0.00382 -0.01082 2.11286 D10 -2.04443 0.00022 -0.00381 -0.00414 -0.00795 -2.05238 D11 2.06459 -0.00024 -0.00446 -0.00329 -0.00776 2.05683 D12 0.04105 -0.00003 -0.00585 -0.00397 -0.00983 0.03122 D13 2.21190 0.00022 -0.00237 -0.00346 -0.00586 2.20605 D14 0.03773 -0.00024 -0.00302 -0.00261 -0.00566 0.03207 D15 -1.98581 -0.00003 -0.00441 -0.00329 -0.00773 -1.99354 D16 0.79194 0.00062 -0.00550 -0.00369 -0.00921 0.78273 D17 -1.41353 0.00051 -0.00655 -0.00448 -0.01102 -1.42455 D18 2.81115 0.00039 -0.00575 -0.00393 -0.00969 2.80146 D19 0.56874 0.00000 -0.00001 -0.00074 -0.00073 0.56801 D20 -2.75202 0.00000 -0.00135 -0.00051 -0.00184 -2.75386 D21 -2.94270 0.00000 0.00003 0.00053 0.00056 -2.94214 D22 0.01973 0.00000 -0.00131 0.00077 -0.00055 0.01918 D23 0.01025 0.00000 -0.00134 -0.00144 -0.00277 0.00748 D24 2.97225 -0.00001 -0.00374 0.00054 -0.00320 2.96905 D25 -2.95456 0.00000 -0.00029 -0.00163 -0.00191 -2.95647 D26 0.00744 -0.00001 -0.00270 0.00036 -0.00234 0.00510 D27 -0.56360 -0.00001 -0.00049 0.00069 0.00018 -0.56342 D28 2.93873 -0.00002 -0.00005 0.00152 0.00144 2.94017 D29 2.75983 0.00000 0.00230 -0.00134 0.00096 2.76079 D30 -0.02103 -0.00001 0.00274 -0.00051 0.00222 -0.01881 D31 0.51379 0.00002 0.00384 0.00222 0.00607 0.51986 D32 2.68238 -0.00003 0.00332 0.00246 0.00571 2.68809 D33 -1.59090 -0.00007 0.00524 0.00227 0.00748 -1.58343 D34 -2.97112 0.00004 0.00392 0.00145 0.00540 -2.96572 D35 -0.80253 -0.00002 0.00341 0.00170 0.00505 -0.79749 D36 1.20737 -0.00006 0.00533 0.00150 0.00681 1.21418 D37 1.50278 -0.00041 -0.00055 -0.00190 -0.00257 1.50021 D38 1.49798 -0.00036 -0.00415 -0.00560 -0.00988 1.48810 D39 -0.70332 -0.00056 -0.00044 -0.00182 -0.00233 -0.70565 D40 -0.70813 -0.00051 -0.00404 -0.00552 -0.00963 -0.71776 D41 -2.72441 -0.00038 -0.00042 -0.00157 -0.00205 -2.72646 D42 -2.72921 -0.00033 -0.00402 -0.00527 -0.00936 -2.73857 D43 -0.12429 0.00036 0.00877 0.00545 0.01425 -0.11004 D44 -2.47611 0.00010 0.00625 0.00503 0.01127 -2.46484 D45 1.77793 0.00022 0.00812 0.00510 0.01322 1.79115 D46 -1.28029 0.00003 0.00439 0.00346 0.00788 -1.27242 D47 1.31926 -0.00002 0.00355 0.00457 0.00814 1.32739 D48 2.36741 -0.00004 0.00412 0.00603 0.01019 2.37761 D49 -1.88727 0.00000 0.00606 0.00629 0.01236 -1.87491 D50 2.62175 -0.00010 -0.00484 -0.00283 -0.00762 2.61413 D51 -0.96883 0.00000 -0.00449 -0.00264 -0.00710 -0.97593 D52 0.01964 -0.00005 0.00217 -0.00279 -0.00065 0.01899 D53 2.71224 0.00005 0.00253 -0.00260 -0.00013 2.71210 D54 -2.68500 -0.00002 -0.00149 0.00027 -0.00120 -2.68621 D55 0.00759 0.00007 -0.00114 0.00046 -0.00068 0.00691 D56 3.11346 0.00002 0.00538 -0.00039 0.00502 3.11848 D57 -0.01511 0.00002 0.00292 -0.00044 0.00251 -0.01260 D58 0.37637 0.00003 0.00035 0.00247 0.00277 0.37914 D59 -2.75220 0.00003 -0.00211 0.00243 0.00025 -2.75195 D60 1.59673 -0.00034 -0.00487 -0.00411 -0.00894 1.58779 D61 -3.13027 0.00004 -0.00028 -0.00231 -0.00259 -3.13286 D62 0.00229 -0.00014 -0.00103 -0.00034 -0.00137 0.00092 D63 -1.96017 -0.00024 -0.00358 -0.00409 -0.00764 -1.96781 D64 -0.40399 0.00014 0.00101 -0.00230 -0.00129 -0.40528 D65 2.72857 -0.00004 0.00026 -0.00033 -0.00007 2.72850 D66 1.62111 -0.00003 -0.00285 0.00011 -0.00276 1.61835 D67 0.01645 -0.00011 -0.00356 0.00022 -0.00335 0.01309 D68 -3.11486 -0.00011 -0.00547 0.00019 -0.00531 -3.12018 D69 -1.64608 -0.00010 0.00399 0.00221 0.00622 -1.63986 D70 -0.01175 0.00015 0.00285 0.00007 0.00294 -0.00882 D71 3.12270 0.00001 0.00229 0.00163 0.00392 3.12662 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.023082 0.001800 NO RMS Displacement 0.006681 0.001200 NO Predicted change in Energy=-1.768307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616734 -1.379474 -1.184436 2 6 0 -0.673510 -0.719002 -1.524191 3 6 0 -1.817951 -1.017356 -0.807461 4 6 0 -1.685615 -1.336720 0.557673 5 6 0 -0.419507 -1.326920 1.113868 6 6 0 0.767754 -1.699539 0.295672 7 1 0 -0.737155 -0.284634 -2.535377 8 1 0 0.661329 -2.338454 -1.774462 9 1 0 1.484047 -0.756997 -1.536527 10 1 0 -2.582799 -1.417753 1.188381 11 1 0 -0.281890 -1.382597 2.206358 12 1 0 1.694965 -1.210589 0.700687 13 1 0 0.918249 -2.809309 0.418275 14 1 0 -2.817092 -0.846208 -1.233472 15 6 0 -0.296145 0.861895 0.929828 16 6 0 -0.395121 1.169297 -0.430196 17 1 0 -1.086844 0.925217 1.680224 18 1 0 -1.276632 1.538574 -0.958743 19 6 0 1.133341 1.024381 1.316185 20 6 0 0.974365 1.516133 -0.902886 21 8 0 1.457261 1.860783 -1.969031 22 8 0 1.761059 0.908623 2.356125 23 8 0 1.872367 1.410122 0.180073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488753 0.000000 3 C 2.490167 1.382918 0.000000 4 C 2.887487 2.395849 1.408225 0.000000 5 C 2.521658 2.719088 2.396452 1.382923 0.000000 6 C 1.521830 2.520039 2.892775 2.493852 1.489255 7 H 2.203799 1.102371 2.165801 3.401973 3.808445 8 H 1.126838 2.113541 2.971064 3.456945 3.245591 9 H 1.124134 2.157927 3.391536 3.842982 3.312541 10 H 3.983559 3.389939 2.174557 1.099681 2.166480 11 H 3.507851 3.809294 3.402351 2.165805 1.102530 12 H 2.178254 3.286551 3.827849 3.385953 2.157602 13 H 2.168876 3.267454 3.492895 2.994671 2.114454 14 H 3.475333 2.166943 1.099572 2.174636 3.389617 15 C 3.213595 2.943442 2.977525 2.627363 2.200000 16 C 2.844110 2.200000 2.635949 2.986868 2.935273 17 H 4.052167 3.625270 3.239859 2.595189 2.416240 18 H 3.485796 2.404191 2.617000 3.276293 3.638878 19 C 3.506922 3.791020 4.169975 3.754550 2.825046 20 C 2.931162 2.845583 3.771565 4.165032 3.754081 21 O 3.438217 3.375405 4.512199 5.146448 4.815389 22 O 4.368116 4.861393 5.150436 4.489494 3.360911 23 O 3.349678 3.730841 4.526182 4.510760 3.689994 6 7 8 9 10 6 C 0.000000 7 H 3.504503 0.000000 8 H 2.169099 2.598640 0.000000 9 H 2.181379 2.480840 1.798467 0.000000 10 H 3.478871 4.307753 4.488931 4.939733 0.000000 11 H 2.202936 4.888439 4.201220 4.185582 2.516286 12 H 1.123757 4.152675 2.909784 2.292457 4.310456 13 H 1.126618 4.223554 2.257390 2.890219 3.845364 14 H 3.989683 2.517232 3.823464 4.312725 2.499385 15 C 2.845168 3.676502 4.297927 3.445694 3.239203 16 C 3.179526 2.581219 3.902238 2.909614 3.754804 17 H 3.499409 4.399695 5.063844 4.448237 2.822995 18 H 4.029695 2.470000 4.410492 3.636596 3.880217 19 C 2.931696 4.477366 4.591683 3.381460 4.448601 20 C 3.437990 2.972725 3.964276 2.414208 5.063052 21 O 4.275534 3.120741 4.278429 2.653403 6.086060 22 O 3.469097 5.620652 5.367929 4.243084 5.064065 23 O 3.302049 4.129827 4.397573 2.791758 5.372343 11 12 13 14 15 11 H 0.000000 12 H 2.490901 0.000000 13 H 2.583230 1.799708 0.000000 14 H 4.306668 4.922641 4.531534 0.000000 15 C 2.582146 2.883091 3.900536 3.735326 0.000000 16 C 3.671022 3.363215 4.274827 3.251685 1.397841 17 H 2.500155 3.641376 4.422623 3.823785 1.091929 18 H 4.420477 4.375156 5.061399 2.852311 2.232924 19 C 2.930671 2.385236 3.943309 5.060214 1.489665 20 C 4.432630 3.244337 4.523059 4.479407 2.324018 21 O 5.565791 4.076423 5.272525 5.112625 3.532080 22 O 3.073396 2.689963 4.276518 6.076521 2.503716 23 O 4.067669 2.677805 4.332514 5.392602 2.359052 16 17 18 19 20 16 C 0.000000 17 H 2.234263 0.000000 18 H 1.092148 2.715948 0.000000 19 C 2.325305 2.252016 3.353753 0.000000 20 C 1.489705 3.357115 2.251801 2.278457 0.000000 21 O 2.505491 4.545857 2.932349 3.405457 1.220097 22 O 3.532796 2.927058 4.540127 1.220207 3.407214 23 O 2.360493 3.352986 3.351058 1.409151 1.410832 21 22 23 21 O 0.000000 22 O 4.439130 0.000000 23 O 2.234739 2.235865 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 0.985464 0.794350 1.419667 2 6 0 1.417885 1.342850 0.104925 3 6 0 2.311514 0.639995 -0.682403 4 6 0 2.275959 -0.767082 -0.638035 5 6 0 1.343618 -1.374090 0.183402 6 6 0 0.922776 -0.725745 1.456359 7 1 0 1.277120 2.427748 -0.030741 8 1 0 1.730682 1.150277 2.186302 9 1 0 -0.005277 1.230262 1.723128 10 1 0 2.856251 -1.350663 -1.367413 11 1 0 1.148332 -2.456887 0.112782 12 1 0 -0.110326 -1.059670 1.746230 13 1 0 1.613058 -1.102741 2.262991 14 1 0 2.915388 1.146691 -1.448989 15 6 0 -0.308268 -0.709343 -1.108644 16 6 0 -0.287134 0.688277 -1.121633 17 1 0 0.079598 -1.382625 -1.875821 18 1 0 0.106798 1.332968 -1.910289 19 6 0 -1.439456 -1.125561 -0.233271 20 6 0 -1.399523 1.152509 -0.246246 21 8 0 -1.835715 2.241300 0.089772 22 8 0 -1.914058 -2.197107 0.106507 23 8 0 -2.068807 0.026766 0.278358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165693 0.8854231 0.6785343 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8504767858 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509431550562E-01 A.U. after 13 cycles Convg = 0.9696D-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 0.000123827 -0.000409519 -0.000132667 2 6 -0.000910799 -0.008396343 -0.005205605 3 6 -0.000219830 -0.000154247 0.000641748 4 6 -0.000365887 0.000091074 -0.000560942 5 6 -0.000122429 -0.009776970 0.001012075 6 6 -0.000274161 -0.000449805 -0.000331468 7 1 -0.000043459 -0.000017730 0.000034606 8 1 0.000011576 0.000028223 0.000013275 9 1 -0.000347180 0.000208361 0.000282719 10 1 0.000081934 -0.000036484 0.000051773 11 1 -0.000100550 0.000035958 -0.000027683 12 1 0.000009303 -0.000158444 0.000286674 13 1 0.000092992 0.000061047 0.000006701 14 1 0.000049647 0.000004391 -0.000068331 15 6 0.001113493 0.009382227 -0.000506194 16 6 0.001331014 0.008893428 0.004484752 17 1 -0.000119221 0.000247813 -0.000148114 18 1 -0.000048436 -0.000075692 0.000087797 19 6 -0.000428848 0.000164254 0.000350783 20 6 0.000320108 0.000009236 0.000297410 21 8 -0.000145717 0.000154319 -0.000032606 22 8 0.000152842 0.000043051 -0.000061029 23 8 -0.000160220 0.000151853 -0.000475673 ------------------------------------------------------------------- Cartesian Forces: Max 0.009776970 RMS 0.002372763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009442455 RMS 0.001133146 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -2.30D-05 DEPred=-1.77D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 6.26D-02 DXNew= 5.0218D+00 1.8785D-01 Trust test= 1.30D+00 RLast= 6.26D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00281 0.00706 0.01097 0.01450 0.01830 Eigenvalues --- 0.01875 0.02112 0.02413 0.02498 0.02576 Eigenvalues --- 0.02721 0.02846 0.03050 0.03299 0.03883 Eigenvalues --- 0.04089 0.04586 0.05199 0.05785 0.06311 Eigenvalues --- 0.06785 0.07786 0.09022 0.09818 0.12636 Eigenvalues --- 0.13088 0.13840 0.14916 0.15389 0.15700 Eigenvalues --- 0.15962 0.16195 0.18157 0.18607 0.19695 Eigenvalues --- 0.20397 0.21246 0.22322 0.29709 0.30259 Eigenvalues --- 0.30968 0.31357 0.31812 0.33363 0.33649 Eigenvalues --- 0.33673 0.33715 0.33803 0.34567 0.34912 Eigenvalues --- 0.35134 0.37914 0.41644 0.43458 0.44066 Eigenvalues --- 0.48311 0.53241 0.57501 0.61770 1.02112 Eigenvalues --- 1.609821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.35627194D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40480 -0.40124 0.02025 -0.03347 0.00966 Iteration 1 RMS(Cart)= 0.00512743 RMS(Int)= 0.00001918 Iteration 2 RMS(Cart)= 0.00001963 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001012 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81334 -0.00014 0.00003 -0.00015 -0.00012 2.81321 R2 2.87584 -0.00003 0.00036 -0.00036 0.00001 2.87585 R3 2.12941 -0.00003 0.00015 -0.00008 0.00007 2.12948 R4 2.12430 0.00021 0.00014 -0.00011 0.00003 2.12433 R5 2.61334 0.00031 -0.00040 0.00009 -0.00031 2.61303 R6 2.08318 -0.00004 0.00013 -0.00009 0.00004 2.08322 R7 4.15740 0.00944 0.00000 0.00000 0.00000 4.15740 R8 2.66116 -0.00037 0.00074 -0.00109 -0.00035 2.66081 R9 2.07789 -0.00002 0.00002 -0.00007 -0.00005 2.07784 R10 2.61335 0.00027 -0.00045 0.00011 -0.00034 2.61300 R11 2.07810 -0.00003 0.00003 -0.00012 -0.00009 2.07800 R12 2.81428 -0.00017 0.00010 -0.00013 -0.00003 2.81425 R13 2.08348 -0.00004 0.00008 -0.00012 -0.00004 2.08344 R14 4.15740 0.00907 0.00000 0.00000 0.00000 4.15740 R15 2.12359 0.00064 -0.00064 0.00008 -0.00056 2.12303 R16 2.12900 -0.00005 0.00007 -0.00011 -0.00004 2.12896 R17 4.56219 0.00053 0.00070 -0.00469 -0.00399 4.55821 R18 5.44825 0.00066 0.00254 0.00289 0.00540 5.45365 R19 4.50744 0.00042 0.00688 0.00605 0.01294 4.52038 R20 2.64154 0.00023 -0.00050 0.00037 -0.00012 2.64141 R21 2.06345 0.00000 0.00008 0.00002 0.00010 2.06355 R22 2.81506 -0.00052 0.00043 -0.00018 0.00027 2.81532 R23 2.06386 -0.00003 0.00005 0.00001 0.00006 2.06392 R24 2.81514 -0.00030 -0.00008 -0.00027 -0.00036 2.81478 R25 2.30586 0.00002 0.00022 0.00008 0.00030 2.30616 R26 2.66291 0.00030 -0.00086 0.00022 -0.00065 2.66226 R27 2.30565 0.00001 -0.00018 0.00003 -0.00015 2.30550 R28 2.66609 -0.00024 0.00097 -0.00018 0.00078 2.66687 A1 1.98370 0.00004 0.00008 -0.00002 0.00006 1.98375 A2 1.86749 -0.00027 -0.00032 0.00051 0.00020 1.86769 A3 1.92999 0.00021 0.00099 -0.00073 0.00025 1.93024 A4 1.90323 0.00020 -0.00010 0.00022 0.00012 1.90335 A5 1.92252 -0.00020 -0.00013 -0.00028 -0.00040 1.92213 A6 1.85117 0.00002 -0.00060 0.00037 -0.00023 1.85094 A7 2.09812 -0.00008 0.00043 0.00033 0.00075 2.09887 A8 2.01993 0.00007 -0.00034 0.00000 -0.00033 2.01959 A9 2.10905 0.00000 0.00010 -0.00028 -0.00018 2.10887 A10 2.06414 0.00002 0.00008 -0.00002 0.00006 2.06420 A11 2.11483 -0.00009 0.00041 -0.00022 0.00019 2.11502 A12 2.09009 0.00007 -0.00055 0.00022 -0.00033 2.08976 A13 2.06498 0.00000 -0.00005 -0.00015 -0.00020 2.06477 A14 2.08982 0.00009 -0.00066 0.00023 -0.00043 2.08939 A15 2.11390 -0.00009 0.00066 -0.00016 0.00050 2.11440 A16 2.10266 -0.00003 -0.00018 -0.00031 -0.00049 2.10217 A17 2.10882 -0.00007 0.00060 -0.00029 0.00031 2.10913 A18 2.01779 0.00010 -0.00054 0.00039 -0.00015 2.01763 A19 1.98515 0.00000 -0.00003 -0.00029 -0.00033 1.98482 A20 1.91867 -0.00034 -0.00012 0.00021 0.00011 1.91878 A21 1.90315 0.00026 -0.00016 0.00015 -0.00001 1.90314 A22 1.92934 0.00054 0.00003 -0.00016 -0.00013 1.92921 A23 1.86834 -0.00030 -0.00052 0.00035 -0.00017 1.86817 A24 1.85371 -0.00018 0.00085 -0.00026 0.00059 1.85430 A25 1.85073 0.00179 0.00045 0.00312 0.00353 1.85425 A26 1.34035 0.00185 -0.00106 -0.00100 -0.00206 1.33829 A27 1.88222 0.00166 -0.00123 -0.00138 -0.00266 1.87956 A28 1.70082 0.00001 0.00297 0.00267 0.00563 1.70645 A29 2.20981 0.00020 -0.00520 -0.00155 -0.00674 2.20307 A30 2.22006 -0.00020 0.00148 -0.00094 0.00053 2.22060 A31 1.87161 0.00014 -0.00014 -0.00001 -0.00016 1.87146 A32 2.10635 0.00003 -0.00105 0.00005 -0.00099 2.10536 A33 2.21726 -0.00003 0.00057 -0.00035 0.00022 2.21748 A34 1.87007 -0.00003 0.00025 0.00001 0.00026 1.87033 A35 2.10565 0.00010 -0.00064 0.00039 -0.00025 2.10540 A36 1.58070 -0.00007 -0.00343 -0.00213 -0.00555 1.57515 A37 1.49569 -0.00013 0.00568 0.00431 0.00996 1.50565 A38 2.35230 0.00024 -0.00104 0.00032 -0.00073 2.35157 A39 1.90077 -0.00020 0.00027 -0.00013 0.00015 1.90091 A40 2.03008 -0.00004 0.00078 -0.00020 0.00059 2.03067 A41 1.62897 0.00032 -0.00033 -0.00038 -0.00073 1.62825 A42 1.52385 0.00006 0.00204 0.00280 0.00485 1.52869 A43 1.56714 -0.00030 -0.00280 -0.00276 -0.00557 1.56156 A44 2.35587 -0.00002 0.00117 -0.00016 0.00100 2.35688 A45 1.90084 -0.00005 -0.00025 0.00001 -0.00024 1.90060 A46 2.02645 0.00007 -0.00092 0.00015 -0.00077 2.02569 A47 1.88139 0.00015 -0.00012 0.00013 0.00001 1.88141 D1 -0.56330 -0.00006 0.00294 0.00221 0.00515 -0.55815 D2 2.92881 -0.00003 0.00235 0.00211 0.00447 2.93327 D3 1.53860 0.00003 0.00265 0.00282 0.00547 1.54407 D4 -1.25247 0.00006 0.00206 0.00273 0.00479 -1.24769 D5 -2.73606 0.00001 0.00227 0.00317 0.00544 -2.73063 D6 0.75604 0.00004 0.00168 0.00308 0.00475 0.76080 D7 0.02926 0.00004 -0.00378 -0.00357 -0.00735 0.02191 D8 -2.14471 -0.00041 -0.00371 -0.00332 -0.00702 -2.15174 D9 2.11286 -0.00016 -0.00457 -0.00321 -0.00778 2.10508 D10 -2.05238 0.00022 -0.00336 -0.00436 -0.00772 -2.06010 D11 2.05683 -0.00023 -0.00329 -0.00411 -0.00739 2.04944 D12 0.03122 0.00002 -0.00415 -0.00400 -0.00815 0.02307 D13 2.20605 0.00020 -0.00251 -0.00477 -0.00729 2.19875 D14 0.03207 -0.00026 -0.00244 -0.00452 -0.00696 0.02510 D15 -1.99354 -0.00001 -0.00330 -0.00441 -0.00773 -2.00127 D16 0.78273 0.00064 -0.00381 -0.00395 -0.00776 0.77497 D17 -1.42455 0.00059 -0.00454 -0.00318 -0.00772 -1.43227 D18 2.80146 0.00044 -0.00402 -0.00350 -0.00752 2.79394 D19 0.56801 0.00003 -0.00031 0.00001 -0.00031 0.56770 D20 -2.75386 0.00003 -0.00079 -0.00009 -0.00089 -2.75474 D21 -2.94214 0.00001 0.00023 0.00017 0.00039 -2.94174 D22 0.01918 0.00002 -0.00025 0.00007 -0.00018 0.01900 D23 0.00748 0.00001 -0.00116 -0.00052 -0.00168 0.00580 D24 2.96905 -0.00003 -0.00138 -0.00107 -0.00245 2.96660 D25 -2.95647 0.00003 -0.00079 -0.00037 -0.00116 -2.95764 D26 0.00510 -0.00001 -0.00101 -0.00093 -0.00194 0.00316 D27 -0.56342 -0.00005 0.00007 -0.00116 -0.00109 -0.56451 D28 2.94017 -0.00007 0.00059 -0.00056 0.00003 2.94020 D29 2.76079 -0.00003 0.00044 -0.00064 -0.00020 2.76058 D30 -0.01881 -0.00005 0.00095 -0.00004 0.00092 -0.01789 D31 0.51986 0.00002 0.00256 0.00327 0.00584 0.52570 D32 2.68809 0.00000 0.00241 0.00322 0.00563 2.69373 D33 -1.58343 -0.00010 0.00314 0.00302 0.00617 -1.57726 D34 -2.96572 0.00001 0.00230 0.00257 0.00487 -2.96085 D35 -0.79749 -0.00001 0.00215 0.00251 0.00467 -0.79282 D36 1.21418 -0.00010 0.00288 0.00232 0.00520 1.21938 D37 1.50021 -0.00042 -0.00106 -0.00107 -0.00216 1.49805 D38 1.48810 -0.00034 -0.00406 -0.00376 -0.00782 1.48028 D39 -0.70565 -0.00058 -0.00096 -0.00074 -0.00172 -0.70737 D40 -0.71776 -0.00049 -0.00396 -0.00343 -0.00738 -0.72513 D41 -2.72646 -0.00039 -0.00083 -0.00093 -0.00178 -2.72824 D42 -2.73857 -0.00031 -0.00383 -0.00362 -0.00744 -2.74601 D43 -0.11004 0.00021 0.00588 0.00469 0.01057 -0.09947 D44 -2.46484 0.00023 0.00464 0.00475 0.00938 -2.45546 D45 1.79115 0.00015 0.00546 0.00453 0.01000 1.80115 D46 -1.27242 0.00000 0.00326 0.00309 0.00638 -1.26603 D47 1.32739 -0.00007 0.00332 0.00339 0.00672 1.33411 D48 2.37761 0.00011 0.00416 0.00514 0.00932 2.38693 D49 -1.87491 0.00008 0.00509 0.00500 0.01006 -1.86485 D50 2.61413 -0.00001 -0.00316 -0.00238 -0.00554 2.60859 D51 -0.97593 0.00011 -0.00293 -0.00216 -0.00508 -0.98101 D52 0.01899 -0.00011 -0.00018 -0.00242 -0.00260 0.01639 D53 2.71210 0.00001 0.00005 -0.00220 -0.00214 2.70997 D54 -2.68621 -0.00008 -0.00053 -0.00029 -0.00083 -2.68704 D55 0.00691 0.00004 -0.00030 -0.00007 -0.00037 0.00654 D56 3.11848 -0.00008 0.00213 0.00010 0.00224 3.12072 D57 -0.01260 0.00005 0.00106 0.00043 0.00149 -0.01111 D58 0.37914 0.00002 0.00107 0.00236 0.00343 0.38256 D59 -2.75195 0.00015 0.00000 0.00269 0.00268 -2.74926 D60 1.58779 -0.00033 -0.00366 -0.00336 -0.00704 1.58075 D61 -3.13286 0.00008 -0.00105 0.00021 -0.00085 -3.13371 D62 0.00092 -0.00012 -0.00056 -0.00032 -0.00087 0.00004 D63 -1.96781 -0.00025 -0.00309 -0.00337 -0.00648 -1.97429 D64 -0.40528 0.00015 -0.00048 0.00020 -0.00029 -0.40556 D65 2.72850 -0.00005 0.00001 -0.00033 -0.00031 2.72819 D66 1.61835 0.00011 -0.00114 -0.00015 -0.00130 1.61705 D67 0.01309 -0.00012 -0.00141 -0.00063 -0.00203 0.01106 D68 -3.12018 -0.00002 -0.00224 -0.00037 -0.00261 -3.12279 D69 -1.63986 -0.00009 0.00254 0.00193 0.00449 -1.63537 D70 -0.00882 0.00015 0.00122 0.00058 0.00180 -0.00701 D71 3.12662 -0.00001 0.00162 0.00017 0.00179 3.12841 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.019248 0.001800 NO RMS Displacement 0.005127 0.001200 NO Predicted change in Energy=-7.985217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619251 -1.378459 -1.181161 2 6 0 -0.670996 -0.719431 -1.523420 3 6 0 -1.816727 -1.017683 -0.809028 4 6 0 -1.687280 -1.336226 0.556383 5 6 0 -0.422213 -1.327680 1.114512 6 6 0 0.765251 -1.703892 0.298285 7 1 0 -0.732821 -0.285291 -2.534837 8 1 0 0.668530 -2.334991 -1.774846 9 1 0 1.486805 -0.752861 -1.527121 10 1 0 -2.585878 -1.414773 1.185304 11 1 0 -0.286070 -1.382761 2.207194 12 1 0 1.693521 -1.220775 0.707029 13 1 0 0.909420 -2.814818 0.417784 14 1 0 -2.815082 -0.846626 -1.236850 15 6 0 -0.292928 0.860780 0.930313 16 6 0 -0.397076 1.169281 -0.429010 17 1 0 -1.080495 0.923056 1.684158 18 1 0 -1.281200 1.536625 -0.954601 19 6 0 1.137703 1.025847 1.311849 20 6 0 0.969717 1.519848 -0.906127 21 8 0 1.449213 1.866017 -1.973222 22 8 0 1.768957 0.908293 2.349632 23 8 0 1.871606 1.415990 0.174349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488689 0.000000 3 C 2.490509 1.382755 0.000000 4 C 2.888067 2.395590 1.408039 0.000000 5 C 2.521376 2.718556 2.395991 1.382742 0.000000 6 C 1.521835 2.520035 2.891996 2.493332 1.489239 7 H 2.203533 1.102391 2.165564 3.401632 3.807992 8 H 1.126874 2.113664 2.973989 3.461503 3.248505 9 H 1.124149 2.158063 3.391034 3.841370 3.309531 10 H 3.984260 3.389316 2.174082 1.099632 2.166574 11 H 3.507217 3.808629 3.402027 2.165810 1.102507 12 H 2.178114 3.288949 3.829036 3.386125 2.157267 13 H 2.168859 3.264450 3.488072 2.991371 2.114298 14 H 3.475715 2.166889 1.099548 2.174243 3.389121 15 C 3.210075 2.942925 2.979244 2.628855 2.200001 16 C 2.844227 2.199999 2.634887 2.985496 2.935627 17 H 4.049217 3.626846 3.244145 2.597002 2.413223 18 H 3.487228 2.405348 2.613899 3.271276 3.636390 19 C 3.502082 3.788950 4.171665 3.759075 2.830436 20 C 2.932346 2.843829 3.769981 4.166020 3.758838 21 O 3.441339 3.373744 4.509704 5.146926 4.820377 22 O 4.360912 4.858332 5.152053 4.494350 3.365461 23 O 3.348841 3.729245 4.526985 4.515120 3.697734 6 7 8 9 10 6 C 0.000000 7 H 3.504745 0.000000 8 H 2.169220 2.596660 0.000000 9 H 2.181103 2.482107 1.798354 0.000000 10 H 3.478572 4.306855 4.494493 4.937826 0.000000 11 H 2.202801 4.887830 4.204123 4.181503 2.516824 12 H 1.123458 4.155955 2.907196 2.291965 4.310411 13 H 1.126597 4.220597 2.257408 2.892697 3.842698 14 H 3.988776 2.517077 3.826255 4.312688 2.498431 15 C 2.845478 3.676173 4.295956 3.436607 3.240492 16 C 3.183565 2.581280 3.902142 2.906800 3.751559 17 H 3.496896 4.402374 5.063464 4.439824 2.824974 18 H 4.032200 2.473306 4.411764 3.637496 3.871967 19 C 2.935560 4.473806 4.587270 3.368297 4.453953 20 C 3.447451 2.968141 3.962975 2.412099 5.062444 21 O 4.286234 3.115254 4.277532 2.656866 6.084556 22 O 3.469721 5.616189 5.361078 4.227087 5.071182 23 O 3.312559 4.125177 4.395066 2.783340 5.376282 11 12 13 14 15 11 H 0.000000 12 H 2.489079 0.000000 13 H 2.584951 1.799848 0.000000 14 H 4.306365 4.924039 4.525872 0.000000 15 C 2.581463 2.885950 3.901071 3.738060 0.000000 16 C 3.670805 3.372469 4.277504 3.250113 1.397776 17 H 2.494288 3.639500 4.419861 3.830516 1.091981 18 H 4.417018 4.383290 5.061355 2.848218 2.233013 19 C 2.937714 2.392081 3.949959 5.062265 1.489805 20 C 4.437894 3.261469 4.532737 4.475967 2.324037 21 O 5.571502 4.095328 5.283796 5.107336 3.532147 22 O 3.080967 2.690124 4.281635 6.079146 2.503616 23 O 4.076890 2.695921 4.345664 5.392212 2.359013 16 17 18 19 20 16 C 0.000000 17 H 2.234539 0.000000 18 H 1.092182 2.716578 0.000000 19 C 2.325234 2.251572 3.353920 0.000000 20 C 1.489517 3.356948 2.251501 2.278524 0.000000 21 O 2.505756 4.545879 2.932787 3.405087 1.220017 22 O 3.532800 2.926167 4.540508 1.220367 3.407749 23 O 2.360472 3.352224 3.351009 1.408805 1.411247 21 22 23 21 O 0.000000 22 O 4.439205 0.000000 23 O 2.234502 2.236102 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 0.980868 0.787489 1.423280 2 6 0 1.411629 1.345446 0.112050 3 6 0 2.308532 0.651849 -0.679466 4 6 0 2.279782 -0.755446 -0.643868 5 6 0 1.351737 -1.371715 0.175229 6 6 0 0.931483 -0.733248 1.453344 7 1 0 1.265528 2.430429 -0.017300 8 1 0 1.720753 1.146829 2.193533 9 1 0 -0.014571 1.212958 1.726249 10 1 0 2.861203 -1.331232 -1.378449 11 1 0 1.161142 -2.454913 0.098553 12 1 0 -0.097050 -1.077435 1.746285 13 1 0 1.629269 -1.107899 2.254564 14 1 0 2.909678 1.165887 -1.443268 15 6 0 -0.307307 -0.708101 -1.108201 16 6 0 -0.289023 0.689507 -1.119829 17 1 0 0.080863 -1.380328 -1.876222 18 1 0 0.104651 1.335968 -1.907211 19 6 0 -1.438308 -1.127288 -0.233764 20 6 0 -1.402953 1.150933 -0.245240 21 8 0 -1.841840 2.238028 0.092464 22 8 0 -1.909305 -2.200644 0.105889 23 8 0 -2.071366 0.023012 0.276903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166720 0.8846692 0.6780816 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7968460094 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509555986477E-01 A.U. after 12 cycles Convg = 0.3645D-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 0.000191872 -0.000483740 -0.000135605 2 6 -0.000783159 -0.008314543 -0.005409384 3 6 -0.000379126 -0.000152932 0.000537282 4 6 -0.000507770 0.000134467 -0.000426733 5 6 0.000094464 -0.009864160 0.001190319 6 6 -0.000399335 -0.000399166 -0.000395464 7 1 -0.000043021 -0.000002207 0.000021292 8 1 -0.000003747 0.000044215 0.000041225 9 1 -0.000366751 0.000213268 0.000235625 10 1 0.000071214 -0.000083387 0.000110700 11 1 -0.000120525 0.000024733 -0.000008797 12 1 0.000128441 -0.000030715 0.000353869 13 1 0.000123021 0.000051504 0.000024924 14 1 0.000030478 0.000011479 -0.000119889 15 6 0.001056719 0.009434912 -0.000396236 16 6 0.001261359 0.008885905 0.004399201 17 1 -0.000153548 0.000281149 -0.000199681 18 1 -0.000044226 -0.000089542 0.000106877 19 6 -0.000379102 -0.000103038 0.000630789 20 6 0.000578976 0.000045631 0.000584911 21 8 -0.000192479 0.000178527 -0.000154494 22 8 0.000037799 0.000125745 -0.000344802 23 8 -0.000201555 0.000091895 -0.000645927 ------------------------------------------------------------------- Cartesian Forces: Max 0.009864160 RMS 0.002383989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009433789 RMS 0.001134303 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -1.24D-05 DEPred=-7.99D-06 R= 1.56D+00 SS= 1.41D+00 RLast= 5.02D-02 DXNew= 5.0218D+00 1.5051D-01 Trust test= 1.56D+00 RLast= 5.02D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00191 0.00596 0.01102 0.01393 0.01825 Eigenvalues --- 0.01867 0.02118 0.02416 0.02514 0.02569 Eigenvalues --- 0.02701 0.02852 0.03037 0.03293 0.03942 Eigenvalues --- 0.04098 0.04584 0.05213 0.05759 0.06301 Eigenvalues --- 0.06704 0.07686 0.08854 0.09635 0.12590 Eigenvalues --- 0.13099 0.13480 0.14855 0.15168 0.15697 Eigenvalues --- 0.15918 0.16178 0.17712 0.19239 0.20319 Eigenvalues --- 0.20460 0.21618 0.22314 0.29922 0.30302 Eigenvalues --- 0.31039 0.31394 0.31788 0.33369 0.33649 Eigenvalues --- 0.33674 0.33715 0.33825 0.34638 0.34929 Eigenvalues --- 0.35158 0.37680 0.41364 0.43064 0.44648 Eigenvalues --- 0.48121 0.53273 0.57374 0.66023 1.02494 Eigenvalues --- 1.627601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.02922586D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.93276 -1.78503 -1.10833 0.86279 0.09781 Iteration 1 RMS(Cart)= 0.01007800 RMS(Int)= 0.00006782 Iteration 2 RMS(Cart)= 0.00007558 RMS(Int)= 0.00002462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002462 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81321 -0.00006 -0.00029 0.00047 0.00018 2.81340 R2 2.87585 0.00004 0.00073 -0.00064 0.00012 2.87597 R3 2.12948 -0.00006 0.00004 -0.00035 -0.00031 2.12917 R4 2.12433 0.00021 0.00015 -0.00014 0.00002 2.12436 R5 2.61303 0.00052 0.00037 0.00043 0.00081 2.61384 R6 2.08322 -0.00002 0.00001 0.00003 0.00004 2.08326 R7 4.15740 0.00943 0.00000 0.00000 0.00000 4.15740 R8 2.66081 -0.00007 -0.00105 0.00066 -0.00040 2.66041 R9 2.07784 0.00002 -0.00006 0.00017 0.00011 2.07796 R10 2.61300 0.00047 0.00029 0.00048 0.00077 2.61378 R11 2.07800 0.00001 -0.00015 0.00018 0.00002 2.07803 R12 2.81425 -0.00017 -0.00004 -0.00014 -0.00017 2.81408 R13 2.08344 -0.00002 -0.00015 0.00002 -0.00013 2.08331 R14 4.15740 0.00907 0.00001 0.00000 0.00000 4.15740 R15 2.12303 0.00070 -0.00018 0.00024 0.00004 2.12307 R16 2.12896 -0.00003 -0.00014 -0.00013 -0.00027 2.12869 R17 4.55821 0.00052 -0.00913 0.00151 -0.00761 4.55060 R18 5.45365 0.00074 0.00461 0.00534 0.00991 5.46356 R19 4.52038 0.00028 0.01780 0.00636 0.02415 4.54453 R20 2.64141 0.00026 0.00075 0.00013 0.00088 2.64230 R21 2.06355 -0.00001 0.00023 0.00002 0.00025 2.06380 R22 2.81532 -0.00053 -0.00018 0.00005 -0.00012 2.81521 R23 2.06392 -0.00005 -0.00007 0.00007 0.00000 2.06393 R24 2.81478 -0.00023 -0.00130 0.00097 -0.00033 2.81445 R25 2.30616 -0.00029 0.00058 -0.00054 0.00004 2.30620 R26 2.66226 0.00040 -0.00041 0.00050 0.00006 2.66231 R27 2.30550 0.00011 -0.00022 0.00024 0.00003 2.30552 R28 2.66687 -0.00039 0.00073 -0.00067 0.00003 2.66690 A1 1.98375 0.00008 0.00020 0.00030 0.00047 1.98422 A2 1.86769 -0.00028 0.00073 0.00018 0.00093 1.86862 A3 1.93024 0.00020 -0.00062 -0.00068 -0.00135 1.92889 A4 1.90335 0.00019 0.00077 -0.00062 0.00013 1.90348 A5 1.92213 -0.00022 -0.00127 0.00046 -0.00073 1.92140 A6 1.85094 0.00003 0.00028 0.00036 0.00064 1.85158 A7 2.09887 -0.00013 0.00091 -0.00001 0.00090 2.09977 A8 2.01959 0.00010 -0.00004 0.00000 -0.00003 2.01956 A9 2.10887 0.00002 -0.00053 -0.00003 -0.00056 2.10831 A10 2.06420 0.00001 0.00033 -0.00007 0.00027 2.06446 A11 2.11502 -0.00012 -0.00048 -0.00037 -0.00085 2.11417 A12 2.08976 0.00012 0.00012 0.00048 0.00060 2.09036 A13 2.06477 -0.00002 -0.00012 -0.00004 -0.00016 2.06461 A14 2.08939 0.00015 0.00003 0.00065 0.00069 2.09007 A15 2.11440 -0.00013 0.00006 -0.00035 -0.00028 2.11412 A16 2.10217 -0.00006 -0.00108 -0.00028 -0.00137 2.10080 A17 2.10913 -0.00007 0.00006 -0.00028 -0.00021 2.10892 A18 2.01763 0.00014 0.00042 0.00045 0.00087 2.01850 A19 1.98482 0.00009 -0.00041 0.00026 -0.00018 1.98464 A20 1.91878 -0.00033 -0.00018 0.00074 0.00061 1.91939 A21 1.90314 0.00024 0.00054 -0.00019 0.00035 1.90349 A22 1.92921 0.00048 -0.00153 -0.00011 -0.00166 1.92755 A23 1.86817 -0.00033 0.00061 0.00006 0.00069 1.86886 A24 1.85430 -0.00017 0.00112 -0.00085 0.00025 1.85455 A25 1.85425 0.00179 0.00784 0.00155 0.00933 1.86358 A26 1.33829 0.00182 -0.00185 -0.00194 -0.00379 1.33450 A27 1.87956 0.00162 -0.00253 -0.00259 -0.00523 1.87433 A28 1.70645 -0.00002 0.00904 0.00241 0.01144 1.71789 A29 2.20307 0.00027 -0.00652 -0.00253 -0.00902 2.19405 A30 2.22060 -0.00022 -0.00249 0.00012 -0.00237 2.21822 A31 1.87146 0.00011 -0.00032 -0.00015 -0.00048 1.87098 A32 2.10536 0.00009 0.00009 -0.00021 -0.00011 2.10525 A33 2.21748 -0.00006 -0.00086 -0.00017 -0.00103 2.21645 A34 1.87033 -0.00003 0.00045 -0.00019 0.00025 1.87059 A35 2.10540 0.00012 0.00045 0.00026 0.00072 2.10612 A36 1.57515 -0.00009 -0.00809 -0.00240 -0.01043 1.56472 A37 1.50565 -0.00018 0.01556 0.00372 0.01921 1.52485 A38 2.35157 0.00029 -0.00067 0.00095 0.00027 2.35185 A39 1.90091 -0.00020 -0.00003 0.00032 0.00029 1.90120 A40 2.03067 -0.00009 0.00071 -0.00127 -0.00056 2.03011 A41 1.62825 0.00031 -0.00209 -0.00126 -0.00341 1.62484 A42 1.52869 0.00006 0.00852 0.00384 0.01240 1.54109 A43 1.56156 -0.00029 -0.00943 -0.00286 -0.01229 1.54928 A44 2.35688 -0.00011 0.00137 -0.00105 0.00032 2.35720 A45 1.90060 -0.00004 -0.00032 0.00026 -0.00007 1.90053 A46 2.02569 0.00014 -0.00104 0.00079 -0.00025 2.02543 A47 1.88141 0.00016 0.00025 -0.00023 0.00004 1.88144 D1 -0.55815 -0.00006 0.00854 0.00201 0.01057 -0.54758 D2 2.93327 -0.00004 0.00761 0.00214 0.00977 2.94304 D3 1.54407 0.00004 0.01013 0.00154 0.01166 1.55574 D4 -1.24769 0.00005 0.00920 0.00166 0.01086 -1.23683 D5 -2.73063 0.00002 0.01056 0.00171 0.01225 -2.71838 D6 0.76080 0.00003 0.00963 0.00184 0.01144 0.77224 D7 0.02191 0.00005 -0.01194 -0.00272 -0.01468 0.00723 D8 -2.15174 -0.00038 -0.00949 -0.00335 -0.01282 -2.16456 D9 2.10508 -0.00014 -0.01105 -0.00262 -0.01367 2.09140 D10 -2.06010 0.00022 -0.01353 -0.00271 -0.01625 -2.07635 D11 2.04944 -0.00021 -0.01108 -0.00333 -0.01439 2.03504 D12 0.02307 0.00003 -0.01264 -0.00260 -0.01525 0.00782 D13 2.19875 0.00020 -0.01361 -0.00304 -0.01669 2.18206 D14 0.02510 -0.00024 -0.01115 -0.00367 -0.01483 0.01027 D15 -2.00127 0.00001 -0.01271 -0.00294 -0.01568 -2.01695 D16 0.77497 0.00069 -0.01311 -0.00207 -0.01521 0.75977 D17 -1.43227 0.00061 -0.01199 -0.00229 -0.01429 -1.44655 D18 2.79394 0.00048 -0.01241 -0.00200 -0.01443 2.77950 D19 0.56770 0.00001 -0.00050 -0.00012 -0.00063 0.56707 D20 -2.75474 0.00003 -0.00067 0.00024 -0.00044 -2.75518 D21 -2.94174 0.00000 0.00060 -0.00024 0.00034 -2.94140 D22 0.01900 0.00002 0.00043 0.00011 0.00053 0.01953 D23 0.00580 0.00000 -0.00298 -0.00111 -0.00408 0.00172 D24 2.96660 0.00000 -0.00308 0.00046 -0.00262 2.96398 D25 -2.95764 0.00001 -0.00275 -0.00136 -0.00412 -2.96175 D26 0.00316 0.00000 -0.00286 0.00020 -0.00266 0.00050 D27 -0.56451 -0.00002 -0.00138 0.00023 -0.00113 -0.56564 D28 2.94020 -0.00005 0.00047 0.00050 0.00097 2.94117 D29 2.76058 -0.00004 -0.00126 -0.00146 -0.00272 2.75786 D30 -0.01789 -0.00007 0.00058 -0.00120 -0.00061 -0.01851 D31 0.52570 0.00001 0.00921 0.00185 0.01106 0.53676 D32 2.69373 0.00001 0.00747 0.00294 0.01042 2.70415 D33 -1.57726 -0.00012 0.00835 0.00190 0.01025 -1.56701 D34 -2.96085 0.00000 0.00741 0.00147 0.00887 -2.95198 D35 -0.79282 0.00000 0.00567 0.00255 0.00824 -0.78458 D36 1.21938 -0.00013 0.00655 0.00151 0.00806 1.22744 D37 1.49805 -0.00042 -0.00427 -0.00057 -0.00489 1.49316 D38 1.48028 -0.00032 -0.01304 -0.00290 -0.01593 1.46435 D39 -0.70737 -0.00064 -0.00250 -0.00137 -0.00389 -0.71126 D40 -0.72513 -0.00054 -0.01128 -0.00369 -0.01494 -0.74007 D41 -2.72824 -0.00040 -0.00308 -0.00090 -0.00401 -2.73225 D42 -2.74601 -0.00030 -0.01186 -0.00323 -0.01506 -2.76107 D43 -0.09947 0.00018 0.01713 0.00257 0.01971 -0.07976 D44 -2.45546 0.00028 0.01541 0.00347 0.01887 -2.43659 D45 1.80115 0.00012 0.01622 0.00265 0.01897 1.82012 D46 -1.26603 -0.00005 0.00968 0.00254 0.01226 -1.25377 D47 1.33411 -0.00009 0.01011 0.00300 0.01312 1.34724 D48 2.38693 0.00014 0.01501 0.00516 0.02019 2.40712 D49 -1.86485 0.00006 0.01583 0.00396 0.01974 -1.84511 D50 2.60859 0.00005 -0.00862 -0.00220 -0.01079 2.59781 D51 -0.98101 0.00017 -0.00833 -0.00238 -0.01067 -0.99168 D52 0.01639 -0.00012 -0.00726 -0.00148 -0.00875 0.00763 D53 2.70997 0.00000 -0.00697 -0.00166 -0.00863 2.70133 D54 -2.68704 -0.00010 -0.00091 -0.00085 -0.00177 -2.68881 D55 0.00654 0.00002 -0.00062 -0.00102 -0.00165 0.00489 D56 3.12072 -0.00011 0.00276 0.00000 0.00278 3.12350 D57 -0.01111 0.00006 0.00170 0.00058 0.00228 -0.00883 D58 0.38256 0.00000 0.00942 0.00048 0.00990 0.39246 D59 -2.74926 0.00018 0.00837 0.00107 0.00939 -2.73987 D60 1.58075 -0.00030 -0.01136 -0.00230 -0.01367 1.56708 D61 -3.13371 0.00009 -0.00130 0.00181 0.00050 -3.13321 D62 0.00004 -0.00009 -0.00064 0.00115 0.00051 0.00055 D63 -1.97429 -0.00024 -0.01151 -0.00258 -0.01409 -1.98838 D64 -0.40556 0.00015 -0.00145 0.00153 0.00008 -0.40548 D65 2.72819 -0.00003 -0.00079 0.00086 0.00009 2.72828 D66 1.61705 0.00019 -0.00156 0.00133 -0.00027 1.61678 D67 0.01106 -0.00012 -0.00208 0.00014 -0.00194 0.00912 D68 -3.12279 0.00002 -0.00292 0.00059 -0.00235 -3.12513 D69 -1.63537 -0.00010 0.00714 0.00154 0.00873 -1.62664 D70 -0.00701 0.00013 0.00170 -0.00077 0.00092 -0.00609 D71 3.12841 -0.00001 0.00223 -0.00130 0.00094 3.12935 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.038667 0.001800 NO RMS Displacement 0.010074 0.001200 NO Predicted change in Energy=-8.436663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623939 -1.377156 -1.174667 2 6 0 -0.666080 -0.720282 -1.522302 3 6 0 -1.814772 -1.018034 -0.811639 4 6 0 -1.690797 -1.334644 0.554512 5 6 0 -0.427000 -1.329726 1.116565 6 6 0 0.760059 -1.713360 0.303377 7 1 0 -0.724822 -0.287263 -2.534410 8 1 0 0.682941 -2.328539 -1.775388 9 1 0 1.490919 -0.743957 -1.508049 10 1 0 -2.591325 -1.410325 1.181042 11 1 0 -0.294528 -1.384318 2.209652 12 1 0 1.690405 -1.241237 0.720230 13 1 0 0.893116 -2.826161 0.416809 14 1 0 -2.811212 -0.847751 -1.244362 15 6 0 -0.286529 0.857909 0.930751 16 6 0 -0.400137 1.169407 -0.427611 17 1 0 -1.069871 0.922086 1.689017 18 1 0 -1.289781 1.533310 -0.946235 19 6 0 1.145891 1.027449 1.303265 20 6 0 0.961741 1.528363 -0.911945 21 8 0 1.433291 1.880160 -1.980755 22 8 0 1.785086 0.907617 2.335941 23 8 0 1.870673 1.425920 0.162770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488786 0.000000 3 C 2.491600 1.383182 0.000000 4 C 2.889614 2.395964 1.407829 0.000000 5 C 2.521203 2.718860 2.396045 1.383152 0.000000 6 C 1.521899 2.520552 2.890761 2.492627 1.489147 7 H 2.203616 1.102414 2.165631 3.401699 3.808548 8 H 1.126711 2.114333 2.980740 3.471440 3.254687 9 H 1.124162 2.157176 3.389351 3.837497 3.303049 10 H 3.986024 3.389808 2.174329 1.099645 2.166785 11 H 3.506743 3.808737 3.401986 2.165992 1.102438 12 H 2.178637 3.294445 3.831802 3.386549 2.155995 13 H 2.169070 3.259750 3.480096 2.986669 2.114636 14 H 3.476404 2.166815 1.099607 2.174475 3.389799 15 C 3.202695 2.941465 2.981713 2.630744 2.200001 16 C 2.844610 2.199999 2.633166 2.983394 2.937833 17 H 4.044279 3.629462 3.251496 2.601054 2.410735 18 H 3.490748 2.408222 2.608273 3.261627 3.632699 19 C 3.492092 3.784393 4.174008 3.766551 2.839915 20 C 2.936865 2.842313 3.768717 4.169324 3.769897 21 O 3.451802 3.373401 4.507358 5.149997 4.832953 22 O 4.346587 4.852248 5.155033 4.503663 3.374301 23 O 3.346688 3.725690 4.528233 4.523079 3.712494 6 7 8 9 10 6 C 0.000000 7 H 3.505947 0.000000 8 H 2.169253 2.593206 0.000000 9 H 2.180634 2.484249 1.798666 0.000000 10 H 3.477629 4.306935 4.506043 4.933556 0.000000 11 H 2.203249 4.888232 4.210410 4.173629 2.516743 12 H 1.123481 4.163660 2.902640 2.291791 4.309774 13 H 1.126453 4.215853 2.257771 2.897933 3.837965 14 H 3.987324 2.516226 3.831948 4.311454 2.499484 15 C 2.846115 3.675712 4.291447 3.416583 3.243396 16 C 3.192295 2.581842 3.901946 2.899034 3.747544 17 H 3.494885 4.406691 5.063697 4.422056 2.830725 18 H 4.037851 2.481122 4.415089 3.637839 3.858019 19 C 2.942903 4.467190 4.577673 3.340720 4.463683 20 C 3.467918 2.961990 3.962191 2.408071 5.063671 21 O 4.310903 3.108329 4.279994 2.666976 6.084553 22 O 3.471529 5.607824 5.347004 4.194101 5.085235 23 O 3.332913 4.116597 4.388977 2.764817 5.384291 11 12 13 14 15 11 H 0.000000 12 H 2.485721 0.000000 13 H 2.589150 1.799922 0.000000 14 H 4.307182 4.927373 4.516153 0.000000 15 C 2.581324 2.891194 3.902316 3.743583 0.000000 16 C 3.672577 3.391033 4.283703 3.247966 1.398244 17 H 2.488316 3.638357 4.418279 3.843085 1.092113 18 H 4.411655 4.399628 5.062402 2.841317 2.232881 19 C 2.951773 2.404862 3.962324 5.066107 1.489744 20 C 4.450426 3.296305 4.553260 4.471196 2.324481 21 O 5.585847 4.135764 5.309384 5.098978 3.532654 22 O 3.097370 2.690178 4.291826 6.084886 2.503721 23 O 4.095761 2.730747 4.370394 5.391627 2.359227 16 17 18 19 20 16 C 0.000000 17 H 2.233792 0.000000 18 H 1.092182 2.714131 0.000000 19 C 2.325142 2.251556 3.353900 0.000000 20 C 1.489342 3.355596 2.251789 2.278592 0.000000 21 O 2.505770 4.544332 2.933541 3.405070 1.220031 22 O 3.532839 2.927371 4.540812 1.220389 3.407636 23 O 2.360282 3.351132 3.351104 1.408836 1.411263 21 22 23 21 O 0.000000 22 O 4.438859 0.000000 23 O 2.234353 2.235763 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 0.971881 0.773509 1.431133 2 6 0 1.397850 1.352365 0.127308 3 6 0 2.301821 0.678243 -0.673683 4 6 0 2.287810 -0.729415 -0.656789 5 6 0 1.369495 -1.366170 0.158287 6 6 0 0.950747 -0.748162 1.446804 7 1 0 1.240754 2.437372 0.011559 8 1 0 1.700185 1.139424 2.209051 9 1 0 -0.033546 1.176737 1.731575 10 1 0 2.872761 -1.289928 -1.400344 11 1 0 1.190491 -2.450269 0.068522 12 1 0 -0.068574 -1.114748 1.744812 13 1 0 1.662531 -1.117850 2.237747 14 1 0 2.897143 1.209256 -1.430488 15 6 0 -0.303927 -0.704699 -1.107462 16 6 0 -0.294054 0.693489 -1.115003 17 1 0 0.084359 -1.370335 -1.881333 18 1 0 0.098121 1.343697 -1.900045 19 6 0 -1.433304 -1.132543 -0.235228 20 6 0 -1.412779 1.145946 -0.242146 21 8 0 -1.859422 2.229356 0.097277 22 8 0 -1.897300 -2.209337 0.103259 23 8 0 -2.075461 0.012638 0.275667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167261 0.8828600 0.6769960 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6550782047 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509771243978E-01 A.U. after 14 cycles Convg = 0.5394D-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 0.000157037 -0.000324432 -0.000048970 2 6 -0.000942044 -0.008223791 -0.005065422 3 6 -0.000187961 -0.000124783 0.000430956 4 6 -0.000299106 0.000091428 -0.000388939 5 6 -0.000219204 -0.009666395 0.000988133 6 6 -0.000310618 -0.000029205 -0.000300048 7 1 -0.000016389 0.000007694 0.000037769 8 1 -0.000022408 0.000021534 0.000021384 9 1 -0.000282396 0.000119089 0.000144854 10 1 0.000071428 -0.000049066 0.000060505 11 1 -0.000090466 0.000022649 -0.000015099 12 1 0.000154217 0.000073491 0.000257734 13 1 0.000090004 -0.000006597 0.000042422 14 1 0.000044669 0.000014820 -0.000059349 15 6 0.000817763 0.009549225 -0.000550253 16 6 0.001237515 0.008511282 0.004476881 17 1 -0.000071376 0.000148449 -0.000152550 18 1 0.000015386 -0.000064880 0.000055262 19 6 -0.000231616 -0.000367269 0.000628137 20 6 0.000663774 0.000032452 0.000591084 21 8 -0.000249285 0.000153439 -0.000155524 22 8 -0.000030964 0.000133006 -0.000344938 23 8 -0.000297960 -0.000022139 -0.000654027 ------------------------------------------------------------------- Cartesian Forces: Max 0.009666395 RMS 0.002340775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009181817 RMS 0.001100966 Search for a local minimum. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -2.15D-05 DEPred=-8.44D-06 R= 2.55D+00 SS= 1.41D+00 RLast= 9.97D-02 DXNew= 5.0218D+00 2.9921D-01 Trust test= 2.55D+00 RLast= 9.97D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00160 0.00606 0.01102 0.01362 0.01828 Eigenvalues --- 0.01863 0.02124 0.02416 0.02498 0.02557 Eigenvalues --- 0.02647 0.02843 0.03026 0.03296 0.03930 Eigenvalues --- 0.04132 0.04565 0.05241 0.05704 0.06315 Eigenvalues --- 0.06653 0.07599 0.08423 0.09418 0.12199 Eigenvalues --- 0.12946 0.13263 0.14726 0.15015 0.15699 Eigenvalues --- 0.15841 0.16144 0.17368 0.19156 0.20221 Eigenvalues --- 0.20452 0.21911 0.22206 0.29943 0.30354 Eigenvalues --- 0.30996 0.31388 0.31799 0.33360 0.33652 Eigenvalues --- 0.33680 0.33717 0.33822 0.34664 0.34973 Eigenvalues --- 0.35135 0.37410 0.41298 0.42663 0.44767 Eigenvalues --- 0.48060 0.53255 0.56921 0.61108 1.02384 Eigenvalues --- 1.635151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-8.23836890D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74160 -0.74934 -0.52437 0.56545 -0.03334 Iteration 1 RMS(Cart)= 0.00475925 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00001670 RMS(Int)= 0.00001183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001183 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81340 -0.00010 0.00009 0.00006 0.00016 2.81356 R2 2.87597 -0.00005 -0.00034 0.00022 -0.00012 2.87585 R3 2.12917 -0.00003 -0.00040 0.00009 -0.00031 2.12886 R4 2.12436 0.00019 -0.00014 -0.00007 -0.00021 2.12415 R5 2.61384 0.00026 0.00106 -0.00012 0.00095 2.61478 R6 2.08326 -0.00003 -0.00013 0.00000 -0.00013 2.08313 R7 4.15740 0.00918 0.00000 0.00000 0.00000 4.15740 R8 2.66041 -0.00020 -0.00122 0.00001 -0.00122 2.65919 R9 2.07796 -0.00001 0.00005 -0.00008 -0.00003 2.07793 R10 2.61378 0.00023 0.00109 -0.00012 0.00097 2.61475 R11 2.07803 -0.00002 -0.00002 -0.00007 -0.00008 2.07794 R12 2.81408 -0.00021 -0.00025 -0.00006 -0.00031 2.81377 R13 2.08331 -0.00003 -0.00020 0.00002 -0.00017 2.08313 R14 4.15740 0.00881 0.00000 0.00000 0.00000 4.15740 R15 2.12307 0.00058 0.00079 -0.00010 0.00068 2.12375 R16 2.12869 0.00002 -0.00028 0.00028 0.00000 2.12869 R17 4.55060 0.00045 -0.00661 0.00260 -0.00401 4.54659 R18 5.46356 0.00079 0.00429 0.00110 0.00543 5.46900 R19 4.54453 0.00006 0.00927 0.00076 0.01000 4.55453 R20 2.64230 0.00011 0.00123 -0.00023 0.00101 2.64331 R21 2.06380 -0.00005 0.00007 -0.00008 0.00000 2.06379 R22 2.81521 -0.00049 -0.00062 -0.00008 -0.00071 2.81449 R23 2.06393 -0.00006 -0.00007 -0.00014 -0.00021 2.06372 R24 2.81445 -0.00024 -0.00016 -0.00019 -0.00035 2.81410 R25 2.30620 -0.00032 -0.00023 0.00000 -0.00023 2.30597 R26 2.66231 0.00036 0.00110 0.00041 0.00150 2.66382 R27 2.30552 0.00008 0.00024 -0.00006 0.00017 2.30570 R28 2.66690 -0.00044 -0.00118 -0.00057 -0.00175 2.66515 A1 1.98422 0.00002 0.00022 -0.00011 0.00011 1.98432 A2 1.86862 -0.00028 0.00107 -0.00019 0.00088 1.86950 A3 1.92889 0.00029 -0.00222 -0.00016 -0.00238 1.92651 A4 1.90348 0.00022 0.00023 0.00033 0.00055 1.90403 A5 1.92140 -0.00022 -0.00036 0.00000 -0.00034 1.92106 A6 1.85158 -0.00002 0.00122 0.00016 0.00137 1.85295 A7 2.09977 -0.00009 0.00014 0.00004 0.00019 2.09996 A8 2.01956 0.00006 0.00037 -0.00003 0.00034 2.01990 A9 2.10831 0.00002 -0.00053 0.00018 -0.00036 2.10795 A10 2.06446 0.00002 0.00010 0.00001 0.00012 2.06458 A11 2.11417 -0.00008 -0.00111 0.00002 -0.00109 2.11309 A12 2.09036 0.00006 0.00110 -0.00010 0.00100 2.09135 A13 2.06461 -0.00001 -0.00006 0.00002 -0.00005 2.06457 A14 2.09007 0.00010 0.00130 -0.00004 0.00126 2.09133 A15 2.11412 -0.00009 -0.00101 -0.00002 -0.00104 2.11308 A16 2.10080 -0.00004 -0.00078 -0.00010 -0.00087 2.09993 A17 2.10892 -0.00006 -0.00089 0.00002 -0.00088 2.10805 A18 2.01850 0.00010 0.00131 0.00000 0.00130 2.01981 A19 1.98464 0.00007 -0.00010 0.00001 -0.00008 1.98456 A20 1.91939 -0.00030 0.00058 0.00034 0.00092 1.92031 A21 1.90349 0.00022 0.00046 0.00013 0.00059 1.90408 A22 1.92755 0.00051 -0.00122 0.00004 -0.00119 1.92636 A23 1.86886 -0.00035 0.00113 -0.00038 0.00074 1.86960 A24 1.85455 -0.00017 -0.00088 -0.00017 -0.00104 1.85351 A25 1.86358 0.00170 0.00630 0.00030 0.00666 1.87024 A26 1.33450 0.00174 -0.00152 -0.00040 -0.00192 1.33258 A27 1.87433 0.00154 -0.00237 -0.00057 -0.00291 1.87142 A28 1.71789 -0.00007 0.00468 0.00033 0.00502 1.72291 A29 2.19405 0.00026 -0.00026 -0.00130 -0.00156 2.19249 A30 2.21822 -0.00012 -0.00350 0.00054 -0.00297 2.21525 A31 1.87098 0.00010 -0.00016 -0.00001 -0.00017 1.87081 A32 2.10525 0.00004 0.00119 -0.00003 0.00114 2.10639 A33 2.21645 -0.00003 -0.00142 0.00023 -0.00120 2.21525 A34 1.87059 0.00002 -0.00013 0.00020 0.00007 1.87065 A35 2.10612 0.00005 0.00129 -0.00054 0.00076 2.10687 A36 1.56472 -0.00010 -0.00343 -0.00095 -0.00435 1.56037 A37 1.52485 -0.00025 0.00702 0.00085 0.00790 1.53276 A38 2.35185 0.00027 0.00149 0.00019 0.00170 2.35354 A39 1.90120 -0.00022 -0.00014 -0.00029 -0.00043 1.90077 A40 2.03011 -0.00005 -0.00136 0.00010 -0.00127 2.02884 A41 1.62484 0.00034 -0.00206 -0.00104 -0.00309 1.62175 A42 1.54109 0.00001 0.00657 0.00233 0.00890 1.54999 A43 1.54928 -0.00029 -0.00552 -0.00134 -0.00684 1.54244 A44 2.35720 -0.00014 -0.00122 -0.00064 -0.00185 2.35535 A45 1.90053 -0.00007 0.00025 -0.00010 0.00015 1.90068 A46 2.02543 0.00021 0.00096 0.00074 0.00170 2.02713 A47 1.88144 0.00017 0.00018 0.00020 0.00038 1.88182 D1 -0.54758 -0.00007 0.00413 0.00014 0.00427 -0.54331 D2 2.94304 -0.00005 0.00429 -0.00045 0.00385 2.94689 D3 1.55574 0.00002 0.00529 0.00034 0.00563 1.56137 D4 -1.23683 0.00003 0.00545 -0.00024 0.00521 -1.23162 D5 -2.71838 -0.00001 0.00619 0.00034 0.00652 -2.71186 D6 0.77224 0.00001 0.00635 -0.00024 0.00609 0.77833 D7 0.00723 0.00008 -0.00613 -0.00028 -0.00640 0.00083 D8 -2.16456 -0.00041 -0.00489 -0.00060 -0.00550 -2.17006 D9 2.09140 -0.00017 -0.00443 -0.00066 -0.00510 2.08630 D10 -2.07635 0.00027 -0.00779 -0.00018 -0.00797 -2.08432 D11 2.03504 -0.00021 -0.00655 -0.00051 -0.00706 2.02798 D12 0.00782 0.00003 -0.00609 -0.00057 -0.00666 0.00116 D13 2.18206 0.00029 -0.00919 -0.00056 -0.00974 2.17232 D14 0.01027 -0.00019 -0.00795 -0.00089 -0.00884 0.00143 D15 -2.01695 0.00005 -0.00749 -0.00095 -0.00844 -2.02539 D16 0.75977 0.00067 -0.00643 -0.00050 -0.00694 0.75283 D17 -1.44655 0.00060 -0.00482 -0.00025 -0.00509 -1.45164 D18 2.77950 0.00047 -0.00560 -0.00072 -0.00634 2.77317 D19 0.56707 0.00001 -0.00007 -0.00006 -0.00013 0.56695 D20 -2.75518 0.00002 0.00064 -0.00048 0.00016 -2.75502 D21 -2.94140 0.00000 -0.00004 0.00052 0.00047 -2.94093 D22 0.01953 0.00001 0.00067 0.00009 0.00076 0.02029 D23 0.00172 0.00002 -0.00155 0.00018 -0.00137 0.00035 D24 2.96398 0.00000 -0.00028 -0.00012 -0.00040 2.96358 D25 -2.96175 0.00003 -0.00202 0.00058 -0.00143 -2.96319 D26 0.00050 0.00000 -0.00075 0.00028 -0.00046 0.00004 D27 -0.56564 -0.00002 -0.00095 -0.00033 -0.00128 -0.56692 D28 2.94117 -0.00005 -0.00005 -0.00007 -0.00012 2.94105 D29 2.75786 -0.00002 -0.00249 -0.00003 -0.00251 2.75536 D30 -0.01851 -0.00005 -0.00159 0.00024 -0.00136 -0.01986 D31 0.53676 -0.00002 0.00498 0.00036 0.00534 0.54210 D32 2.70415 0.00003 0.00472 0.00085 0.00558 2.70973 D33 -1.56701 -0.00010 0.00368 0.00046 0.00414 -1.56287 D34 -2.95198 -0.00002 0.00372 0.00012 0.00383 -2.94814 D35 -0.78458 0.00003 0.00345 0.00061 0.00407 -0.78052 D36 1.22744 -0.00010 0.00242 0.00022 0.00263 1.23008 D37 1.49316 -0.00039 -0.00224 0.00003 -0.00219 1.49097 D38 1.46435 -0.00026 -0.00659 -0.00041 -0.00701 1.45734 D39 -0.71126 -0.00063 -0.00165 -0.00026 -0.00191 -0.71317 D40 -0.74007 -0.00050 -0.00600 -0.00071 -0.00672 -0.74679 D41 -2.73225 -0.00038 -0.00188 0.00026 -0.00161 -2.73386 D42 -2.76107 -0.00025 -0.00623 -0.00018 -0.00642 -2.76749 D43 -0.07976 0.00017 0.00714 0.00065 0.00780 -0.07196 D44 -2.43659 0.00030 0.00807 0.00119 0.00927 -2.42732 D45 1.82012 0.00008 0.00713 0.00049 0.00765 1.82777 D46 -1.25377 -0.00008 0.00495 0.00062 0.00555 -1.24822 D47 1.34724 -0.00005 0.00546 0.00028 0.00575 1.35299 D48 2.40712 0.00008 0.00960 0.00098 0.01055 2.41766 D49 -1.84511 0.00004 0.00813 0.00111 0.00926 -1.83586 D50 2.59781 0.00013 -0.00401 -0.00098 -0.00499 2.59282 D51 -0.99168 0.00023 -0.00419 -0.00140 -0.00560 -0.99728 D52 0.00763 -0.00007 -0.00609 0.00019 -0.00588 0.00175 D53 2.70133 0.00003 -0.00628 -0.00023 -0.00649 2.69484 D54 -2.68881 -0.00013 -0.00069 -0.00096 -0.00165 -2.69046 D55 0.00489 -0.00003 -0.00088 -0.00139 -0.00226 0.00263 D56 3.12350 -0.00008 -0.00053 0.00072 0.00019 3.12369 D57 -0.00883 0.00011 0.00041 0.00057 0.00097 -0.00786 D58 0.39246 -0.00008 0.00583 -0.00052 0.00533 0.39780 D59 -2.73987 0.00011 0.00677 -0.00067 0.00611 -2.73376 D60 1.56708 -0.00025 -0.00545 0.00000 -0.00543 1.56166 D61 -3.13321 0.00009 0.00174 0.00221 0.00395 -3.12926 D62 0.00055 -0.00005 0.00108 0.00178 0.00286 0.00341 D63 -1.98838 -0.00019 -0.00643 -0.00017 -0.00658 -1.99496 D64 -0.40548 0.00016 0.00076 0.00204 0.00280 -0.40268 D65 2.72828 0.00001 0.00010 0.00160 0.00170 2.72998 D66 1.61678 0.00024 0.00122 0.00108 0.00230 1.61908 D67 0.00912 -0.00014 0.00028 0.00055 0.00083 0.00995 D68 -3.12513 0.00001 0.00100 0.00043 0.00143 -3.12370 D69 -1.62664 -0.00013 0.00324 0.00015 0.00337 -1.62327 D70 -0.00609 0.00012 -0.00082 -0.00141 -0.00224 -0.00832 D71 3.12935 0.00001 -0.00135 -0.00176 -0.00312 3.12623 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.019625 0.001800 NO RMS Displacement 0.004758 0.001200 NO Predicted change in Energy=-2.803598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625860 -1.377404 -1.171699 2 6 0 -0.663866 -0.720980 -1.521630 3 6 0 -1.814076 -1.018477 -0.812342 4 6 0 -1.692451 -1.334208 0.553561 5 6 0 -0.428925 -1.330587 1.117497 6 6 0 0.757605 -1.718053 0.305659 7 1 0 -0.721429 -0.288146 -2.533810 8 1 0 0.689559 -2.326185 -1.775735 9 1 0 1.491373 -0.739273 -1.499068 10 1 0 -2.593180 -1.409479 1.179773 11 1 0 -0.298948 -1.384540 2.210824 12 1 0 1.689118 -1.251113 0.726696 13 1 0 0.886319 -2.831572 0.417038 14 1 0 -2.809319 -0.848300 -1.247813 15 6 0 -0.283550 0.856638 0.930653 16 6 0 -0.400655 1.169502 -0.427647 17 1 0 -1.066241 0.924041 1.689309 18 1 0 -1.292760 1.531835 -0.942900 19 6 0 1.149316 1.026877 1.299602 20 6 0 0.959058 1.532970 -0.914133 21 8 0 1.424918 1.890545 -1.983625 22 8 0 1.792910 0.906943 2.329388 23 8 0 1.870572 1.428436 0.156973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488871 0.000000 3 C 2.492239 1.383683 0.000000 4 C 2.890148 2.395924 1.407185 0.000000 5 C 2.520949 2.718788 2.395899 1.383667 0.000000 6 C 1.521836 2.520658 2.890134 2.492301 1.488981 7 H 2.203865 1.102346 2.165805 3.401322 3.808449 8 H 1.126544 2.114949 2.984362 3.476149 3.257762 9 H 1.124053 2.155435 3.387557 3.834576 3.299032 10 H 3.986561 3.390260 2.174491 1.099600 2.166587 11 H 3.506677 3.808502 3.401345 2.165849 1.102347 12 H 2.179534 3.297354 3.833422 3.387017 2.155260 13 H 2.169453 3.258237 3.477186 2.985095 2.115057 14 H 3.476522 2.166600 1.099593 2.174500 3.390216 15 C 3.199665 2.940614 2.982717 2.631921 2.200000 16 C 2.845009 2.200000 2.633060 2.983298 2.939169 17 H 4.042922 3.630169 3.254365 2.604179 2.411740 18 H 3.492438 2.409483 2.606320 3.257813 3.631103 19 C 3.487392 3.781797 4.174384 3.769209 2.842824 20 C 2.940687 2.843101 3.769684 4.171970 3.775444 21 O 3.460811 3.375874 4.508370 5.153090 4.840392 22 O 4.340260 4.849352 5.156361 4.508221 3.378131 23 O 3.344759 3.723046 4.528089 4.525993 3.717863 6 7 8 9 10 6 C 0.000000 7 H 3.506388 0.000000 8 H 2.169483 2.592136 0.000000 9 H 2.180245 2.484090 1.799372 0.000000 10 H 3.476644 4.307150 4.511292 4.930410 0.000000 11 H 2.203903 4.887957 4.213845 4.169523 2.515390 12 H 1.123842 4.167607 2.901217 2.292403 4.309110 13 H 1.126454 4.214425 2.258846 2.900908 3.835496 14 H 3.986564 2.515322 3.834709 4.309405 2.500963 15 C 2.846692 3.674884 4.289737 3.405999 3.245264 16 C 3.196447 2.581386 3.902016 2.893291 3.747280 17 H 3.495934 4.407156 5.064912 4.412907 2.834869 18 H 4.040379 2.483897 4.416732 3.635746 3.853330 19 C 2.945505 4.463634 4.572975 3.326988 4.467266 20 C 3.478164 2.960380 3.963340 2.405950 5.065653 21 O 4.325287 3.107444 4.285415 2.674912 6.086243 22 O 3.472454 5.603644 5.340649 4.178280 5.091680 23 O 3.340837 4.111622 4.384898 2.754129 5.387482 11 12 13 14 15 11 H 0.000000 12 H 2.484520 0.000000 13 H 2.591607 1.799506 0.000000 14 H 4.307167 4.929186 4.512520 0.000000 15 C 2.581076 2.894069 3.903241 3.745936 0.000000 16 C 3.673554 3.399858 4.287002 3.247439 1.398777 17 H 2.488024 3.640044 4.419931 3.847882 1.092111 18 H 4.408954 4.407261 5.063313 2.838655 2.232621 19 C 2.956810 2.410156 3.966827 5.067189 1.489366 20 C 4.456434 3.313070 4.563610 4.470174 2.324809 21 O 5.593863 4.157603 5.324628 5.096220 3.532824 22 O 3.104967 2.690093 4.295984 6.087508 2.504131 23 O 4.103407 2.745450 4.379960 5.390578 2.359190 16 17 18 19 20 16 C 0.000000 17 H 2.232658 0.000000 18 H 1.092073 2.710950 0.000000 19 C 2.325111 2.251919 3.353735 0.000000 20 C 1.489159 3.354183 2.252002 2.278806 0.000000 21 O 2.504733 4.542075 2.932160 3.406092 1.220122 22 O 3.532974 2.929972 4.540894 1.220268 3.407000 23 O 2.359512 3.350722 3.350684 1.409632 1.410339 21 22 23 21 O 0.000000 22 O 4.439028 0.000000 23 O 2.234796 2.235480 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 0.968275 0.766316 1.435529 2 6 0 1.390707 1.356219 0.135413 3 6 0 2.298277 0.692276 -0.670858 4 6 0 2.292123 -0.714877 -0.663625 5 6 0 1.378539 -1.362507 0.149070 6 6 0 0.960868 -0.755484 1.442954 7 1 0 1.227562 2.440975 0.026520 8 1 0 1.690760 1.135115 2.217261 9 1 0 -0.042182 1.158410 1.733412 10 1 0 2.879053 -1.268176 -1.410949 11 1 0 1.205939 -2.446871 0.051431 12 1 0 -0.053853 -1.133942 1.743170 13 1 0 1.678788 -1.123669 2.229039 14 1 0 2.889948 1.232729 -1.423812 15 6 0 -0.302030 -0.702057 -1.107710 16 6 0 -0.297671 0.696709 -1.111353 17 1 0 0.086008 -1.361402 -1.887066 18 1 0 0.093074 1.349528 -1.894787 19 6 0 -1.428970 -1.136432 -0.236197 20 6 0 -1.419473 1.142351 -0.239253 21 8 0 -1.871474 2.224169 0.098480 22 8 0 -1.889949 -2.214820 0.100899 23 8 0 -2.075950 0.005928 0.277116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167210 0.8818555 0.6763820 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5810225796 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509854211862E-01 A.U. after 13 cycles Convg = 0.7511D-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 0.000058581 -0.000040244 0.000009318 2 6 -0.001154063 -0.008110089 -0.004697748 3 6 0.000009116 0.000008502 -0.000055578 4 6 -0.000016427 -0.000001597 0.000036583 5 6 -0.000602435 -0.009379786 0.000820777 6 6 0.000002972 0.000105821 -0.000061665 7 1 0.000002172 -0.000004194 -0.000001773 8 1 -0.000007959 0.000011711 0.000020315 9 1 -0.000064391 -0.000002057 0.000068119 10 1 -0.000005398 -0.000008304 0.000009371 11 1 -0.000001836 0.000000681 0.000001620 12 1 0.000025533 0.000091034 0.000061300 13 1 -0.000001841 -0.000009702 0.000002717 14 1 -0.000007146 0.000003093 -0.000007940 15 6 0.000558310 0.009425241 -0.000816981 16 6 0.001062211 0.008070186 0.004702266 17 1 0.000008902 -0.000018687 -0.000010774 18 1 -0.000001184 0.000006135 -0.000018390 19 6 0.000023548 -0.000216632 0.000215772 20 6 0.000285155 0.000013030 0.000154192 21 8 -0.000081455 0.000089531 -0.000065694 22 8 -0.000053372 0.000050657 -0.000214691 23 8 -0.000038992 -0.000084330 -0.000151116 ------------------------------------------------------------------- Cartesian Forces: Max 0.009425241 RMS 0.002273740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008891378 RMS 0.001059562 Search for a local minimum. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 DE= -8.30D-06 DEPred=-2.80D-06 R= 2.96D+00 SS= 1.41D+00 RLast= 4.88D-02 DXNew= 5.0218D+00 1.4632D-01 Trust test= 2.96D+00 RLast= 4.88D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00162 0.00664 0.01099 0.01398 0.01837 Eigenvalues --- 0.01852 0.02126 0.02315 0.02420 0.02535 Eigenvalues --- 0.02625 0.02847 0.02991 0.03228 0.03632 Eigenvalues --- 0.04146 0.04563 0.05101 0.05687 0.06338 Eigenvalues --- 0.06668 0.07477 0.08042 0.09362 0.11500 Eigenvalues --- 0.12864 0.13214 0.14358 0.14966 0.15689 Eigenvalues --- 0.15787 0.16065 0.16882 0.18687 0.19927 Eigenvalues --- 0.20412 0.20954 0.22276 0.29495 0.30240 Eigenvalues --- 0.30983 0.31469 0.31822 0.33360 0.33654 Eigenvalues --- 0.33676 0.33717 0.33805 0.34550 0.34941 Eigenvalues --- 0.35156 0.37201 0.39828 0.42309 0.43952 Eigenvalues --- 0.48019 0.53257 0.56625 0.59911 1.02210 Eigenvalues --- 1.621211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.55272703D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31390 -0.40962 -0.13496 0.31386 -0.08319 Iteration 1 RMS(Cart)= 0.00054769 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000704 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81356 -0.00007 0.00007 -0.00004 0.00003 2.81359 R2 2.87585 -0.00006 0.00001 -0.00022 -0.00022 2.87563 R3 2.12886 -0.00002 -0.00006 -0.00006 -0.00011 2.12875 R4 2.12415 0.00023 -0.00005 -0.00009 -0.00015 2.12401 R5 2.61478 0.00002 0.00021 -0.00015 0.00007 2.61485 R6 2.08313 0.00000 -0.00003 0.00000 -0.00003 2.08311 R7 4.15740 0.00889 0.00000 0.00000 0.00000 4.15740 R8 2.65919 0.00008 -0.00012 0.00011 0.00000 2.65919 R9 2.07793 0.00001 0.00000 0.00003 0.00003 2.07795 R10 2.61475 0.00002 0.00022 -0.00006 0.00017 2.61492 R11 2.07794 0.00001 0.00000 0.00002 0.00002 2.07797 R12 2.81377 -0.00015 -0.00006 -0.00001 -0.00006 2.81370 R13 2.08313 0.00000 -0.00002 0.00000 -0.00001 2.08312 R14 4.15740 0.00848 0.00000 0.00000 0.00000 4.15740 R15 2.12375 0.00038 0.00022 -0.00007 0.00015 2.12390 R16 2.12869 0.00001 0.00005 0.00000 0.00005 2.12874 R17 4.54659 0.00041 0.00059 -0.00091 -0.00032 4.54627 R18 5.46900 0.00076 0.00000 -0.00030 -0.00030 5.46870 R19 4.55453 0.00000 -0.00079 -0.00053 -0.00132 4.55322 R20 2.64331 -0.00006 0.00017 -0.00004 0.00012 2.64342 R21 2.06379 -0.00002 -0.00003 -0.00001 -0.00004 2.06375 R22 2.81449 -0.00031 -0.00019 0.00019 -0.00001 2.81449 R23 2.06372 0.00001 -0.00007 0.00010 0.00004 2.06375 R24 2.81410 -0.00005 -0.00001 0.00040 0.00039 2.81450 R25 2.30597 -0.00021 -0.00010 -0.00008 -0.00018 2.30579 R26 2.66382 0.00007 0.00045 0.00005 0.00050 2.66432 R27 2.30570 0.00005 0.00005 0.00005 0.00010 2.30580 R28 2.66515 -0.00010 -0.00054 -0.00008 -0.00061 2.66455 A1 1.98432 0.00001 0.00000 0.00005 0.00006 1.98438 A2 1.86950 -0.00029 0.00008 0.00010 0.00017 1.86967 A3 1.92651 0.00037 -0.00048 -0.00012 -0.00058 1.92592 A4 1.90403 0.00020 0.00011 -0.00004 0.00007 1.90410 A5 1.92106 -0.00023 0.00003 -0.00012 -0.00011 1.92095 A6 1.85295 -0.00006 0.00030 0.00014 0.00044 1.85340 A7 2.09996 -0.00005 -0.00012 0.00007 -0.00005 2.09991 A8 2.01990 0.00002 0.00012 -0.00011 0.00001 2.01990 A9 2.10795 0.00002 0.00000 -0.00004 -0.00004 2.10791 A10 2.06458 0.00001 0.00001 -0.00003 -0.00002 2.06457 A11 2.11309 -0.00001 -0.00022 0.00010 -0.00013 2.11296 A12 2.09135 0.00000 0.00023 -0.00005 0.00017 2.09152 A13 2.06457 -0.00003 0.00004 -0.00004 -0.00001 2.06456 A14 2.09133 0.00002 0.00030 -0.00008 0.00022 2.09155 A15 2.11308 0.00001 -0.00028 0.00012 -0.00016 2.11291 A16 2.09993 -0.00002 -0.00006 0.00002 -0.00004 2.09989 A17 2.10805 0.00002 -0.00021 0.00007 -0.00014 2.10790 A18 2.01981 0.00001 0.00025 -0.00008 0.00017 2.01998 A19 1.98456 0.00008 0.00006 -0.00002 0.00006 1.98462 A20 1.92031 -0.00033 0.00018 -0.00012 0.00005 1.92036 A21 1.90408 0.00019 0.00012 -0.00004 0.00008 1.90416 A22 1.92636 0.00056 -0.00018 0.00016 -0.00001 1.92635 A23 1.86960 -0.00038 0.00011 -0.00006 0.00003 1.86964 A24 1.85351 -0.00012 -0.00032 0.00008 -0.00023 1.85328 A25 1.87024 0.00153 0.00046 0.00061 0.00108 1.87133 A26 1.33258 0.00168 0.00003 -0.00006 -0.00004 1.33254 A27 1.87142 0.00152 -0.00004 -0.00001 -0.00001 1.87140 A28 1.72291 -0.00008 -0.00022 0.00029 0.00008 1.72299 A29 2.19249 0.00016 0.00089 -0.00056 0.00032 2.19281 A30 2.21525 -0.00001 -0.00054 0.00024 -0.00030 2.21495 A31 1.87081 0.00011 0.00000 -0.00002 -0.00001 1.87080 A32 2.10639 -0.00005 0.00039 -0.00009 0.00030 2.10669 A33 2.21525 0.00004 -0.00022 0.00014 -0.00008 2.21517 A34 1.87065 -0.00001 -0.00001 -0.00011 -0.00012 1.87053 A35 2.10687 0.00001 0.00010 -0.00011 -0.00001 2.10687 A36 1.56037 -0.00011 0.00023 -0.00017 0.00004 1.56041 A37 1.53276 -0.00025 -0.00051 0.00027 -0.00022 1.53254 A38 2.35354 0.00014 0.00047 0.00007 0.00054 2.35408 A39 1.90077 -0.00009 -0.00014 0.00012 -0.00002 1.90074 A40 2.02884 -0.00006 -0.00033 -0.00019 -0.00052 2.02832 A41 1.62175 0.00040 -0.00055 -0.00023 -0.00077 1.62098 A42 1.54999 -0.00006 0.00091 0.00125 0.00215 1.55214 A43 1.54244 -0.00031 -0.00025 -0.00074 -0.00098 1.54145 A44 2.35535 0.00003 -0.00061 -0.00025 -0.00086 2.35449 A45 1.90068 -0.00008 0.00006 0.00011 0.00017 1.90085 A46 2.02713 0.00005 0.00055 0.00014 0.00069 2.02781 A47 1.88182 0.00008 0.00009 -0.00011 -0.00003 1.88180 D1 -0.54331 -0.00005 -0.00028 0.00022 -0.00007 -0.54338 D2 2.94689 -0.00003 -0.00030 0.00048 0.00018 2.94707 D3 1.56137 0.00000 -0.00009 0.00027 0.00018 1.56155 D4 -1.23162 0.00002 -0.00011 0.00053 0.00043 -1.23119 D5 -2.71186 -0.00004 0.00006 0.00043 0.00050 -2.71136 D6 0.77833 -0.00002 0.00005 0.00069 0.00075 0.77908 D7 0.00083 0.00007 0.00035 -0.00026 0.00009 0.00092 D8 -2.17006 -0.00046 0.00039 -0.00037 0.00002 -2.17004 D9 2.08630 -0.00023 0.00060 -0.00038 0.00022 2.08652 D10 -2.08432 0.00030 0.00017 -0.00040 -0.00022 -2.08454 D11 2.02798 -0.00023 0.00022 -0.00051 -0.00029 2.02769 D12 0.00116 0.00000 0.00043 -0.00052 -0.00009 0.00107 D13 2.17232 0.00039 -0.00027 -0.00047 -0.00073 2.17159 D14 0.00143 -0.00014 -0.00022 -0.00059 -0.00080 0.00063 D15 -2.02539 0.00008 -0.00001 -0.00060 -0.00060 -2.02599 D16 0.75283 0.00065 0.00030 -0.00039 -0.00008 0.75275 D17 -1.45164 0.00054 0.00063 -0.00028 0.00035 -1.45129 D18 2.77317 0.00046 0.00032 -0.00025 0.00008 2.77324 D19 0.56695 -0.00001 0.00003 -0.00006 -0.00003 0.56692 D20 -2.75502 0.00001 0.00014 0.00000 0.00015 -2.75487 D21 -2.94093 -0.00003 0.00007 -0.00036 -0.00028 -2.94121 D22 0.02029 -0.00001 0.00018 -0.00029 -0.00010 0.02018 D23 0.00035 0.00002 0.00012 -0.00008 0.00004 0.00039 D24 2.96358 0.00002 0.00042 -0.00011 0.00031 2.96389 D25 -2.96319 0.00000 0.00005 -0.00016 -0.00010 -2.96329 D26 0.00004 0.00000 0.00036 -0.00019 0.00017 0.00021 D27 -0.56692 0.00001 -0.00002 0.00003 0.00001 -0.56691 D28 2.94105 -0.00001 -0.00002 0.00002 0.00000 2.94105 D29 2.75536 0.00001 -0.00040 0.00009 -0.00031 2.75505 D30 -0.01986 -0.00001 -0.00039 0.00008 -0.00032 -0.02018 D31 0.54210 -0.00004 -0.00022 0.00016 -0.00006 0.54204 D32 2.70973 0.00001 -0.00007 0.00012 0.00004 2.70976 D33 -1.56287 -0.00007 -0.00048 0.00027 -0.00022 -1.56309 D34 -2.94814 -0.00002 -0.00032 0.00020 -0.00012 -2.94826 D35 -0.78052 0.00003 -0.00017 0.00016 -0.00002 -0.78053 D36 1.23008 -0.00004 -0.00058 0.00031 -0.00027 1.22980 D37 1.49097 -0.00035 0.00006 -0.00009 -0.00001 1.49095 D38 1.45734 -0.00023 0.00031 -0.00030 0.00000 1.45734 D39 -0.71317 -0.00060 -0.00002 -0.00010 -0.00012 -0.71328 D40 -0.74679 -0.00048 0.00022 -0.00031 -0.00011 -0.74690 D41 -2.73386 -0.00036 0.00012 -0.00015 -0.00002 -2.73389 D42 -2.76749 -0.00024 0.00036 -0.00037 -0.00002 -2.76751 D43 -0.07196 0.00024 -0.00069 0.00050 -0.00020 -0.07216 D44 -2.42732 0.00020 -0.00012 0.00069 0.00057 -2.42675 D45 1.82777 0.00014 -0.00062 0.00058 -0.00006 1.82771 D46 -1.24822 -0.00005 -0.00025 0.00019 -0.00008 -1.24829 D47 1.35299 0.00004 -0.00033 0.00029 -0.00004 1.35294 D48 2.41766 -0.00003 0.00008 0.00046 0.00054 2.41820 D49 -1.83586 -0.00008 -0.00028 0.00027 0.00002 -1.83584 D50 2.59282 0.00015 0.00011 -0.00002 0.00009 2.59291 D51 -0.99728 0.00024 -0.00016 -0.00022 -0.00039 -0.99767 D52 0.00175 -0.00001 -0.00046 0.00024 -0.00022 0.00153 D53 2.69484 0.00008 -0.00073 0.00003 -0.00071 2.69414 D54 -2.69046 -0.00012 -0.00026 -0.00003 -0.00028 -2.69074 D55 0.00263 -0.00003 -0.00052 -0.00024 -0.00076 0.00187 D56 3.12369 -0.00001 -0.00030 -0.00013 -0.00044 3.12325 D57 -0.00786 0.00012 -0.00005 -0.00005 -0.00010 -0.00796 D58 0.39780 -0.00012 0.00017 -0.00048 -0.00032 0.39748 D59 -2.73376 0.00001 0.00042 -0.00040 0.00003 -2.73373 D60 1.56166 -0.00026 0.00048 -0.00040 0.00010 1.56175 D61 -3.12926 0.00006 0.00117 0.00112 0.00230 -3.12695 D62 0.00341 -0.00006 0.00094 0.00046 0.00139 0.00480 D63 -1.99496 -0.00017 0.00014 -0.00051 -0.00037 -1.99533 D64 -0.40268 0.00015 0.00083 0.00101 0.00184 -0.40085 D65 2.72998 0.00003 0.00059 0.00034 0.00093 2.73091 D66 1.61908 0.00018 0.00082 0.00045 0.00128 1.62036 D67 0.00995 -0.00016 0.00064 0.00034 0.00097 0.01093 D68 -3.12370 -0.00005 0.00084 0.00040 0.00124 -3.12247 D69 -1.62327 -0.00019 -0.00030 0.00001 -0.00029 -1.62357 D70 -0.00832 0.00014 -0.00096 -0.00049 -0.00145 -0.00977 D71 3.12623 0.00004 -0.00116 -0.00101 -0.00217 3.12406 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004815 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-5.578528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625785 -1.377635 -1.171465 2 6 0 -0.663876 -0.721151 -1.521584 3 6 0 -1.814172 -1.018574 -0.812333 4 6 0 -1.692621 -1.334249 0.553590 5 6 0 -0.429043 -1.330606 1.117621 6 6 0 0.757462 -1.718099 0.305822 7 1 0 -0.721401 -0.288610 -2.533875 8 1 0 0.689744 -2.326360 -1.775449 9 1 0 1.490891 -0.738938 -1.498543 10 1 0 -2.593277 -1.409798 1.179895 11 1 0 -0.299273 -1.384518 2.210968 12 1 0 1.689043 -1.251151 0.726910 13 1 0 0.886336 -2.831606 0.417403 14 1 0 -2.809332 -0.848475 -1.248057 15 6 0 -0.283457 0.856580 0.930474 16 6 0 -0.400443 1.169469 -0.427895 17 1 0 -1.066333 0.924370 1.688876 18 1 0 -1.292531 1.531914 -0.943141 19 6 0 1.149477 1.026263 1.299401 20 6 0 0.959483 1.533448 -0.914038 21 8 0 1.424269 1.893093 -1.983363 22 8 0 1.793468 0.906649 2.328861 23 8 0 1.871011 1.427455 0.156490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488885 0.000000 3 C 2.492247 1.383719 0.000000 4 C 2.890105 2.395945 1.407185 0.000000 5 C 2.520871 2.718821 2.395970 1.383754 0.000000 6 C 1.521720 2.520619 2.890140 2.492316 1.488947 7 H 2.203871 1.102332 2.165804 3.401334 3.808498 8 H 1.126484 2.115048 2.984542 3.476258 3.257770 9 H 1.123976 2.154963 3.387112 3.834109 3.298565 10 H 3.986514 3.390400 2.174634 1.099612 2.166578 11 H 3.506656 3.808535 3.401350 2.165837 1.102340 12 H 2.179529 3.297401 3.833521 3.387123 2.155286 13 H 2.169429 3.258350 3.477367 2.985238 2.115072 14 H 3.476479 2.166567 1.099606 2.174615 3.390378 15 C 3.199466 2.940500 2.982728 2.632018 2.200000 16 C 2.844957 2.200000 2.633241 2.983563 2.939357 17 H 4.042777 3.629981 3.254280 2.604318 2.411926 18 H 3.492498 2.409586 2.606570 3.258092 3.631304 19 C 3.486855 3.781489 4.174206 3.769056 2.842465 20 C 2.941433 2.843875 3.770455 4.172682 3.776037 21 O 3.463296 3.377553 4.509614 5.154306 4.841808 22 O 4.339784 4.849144 5.156418 4.508440 3.378160 23 O 3.344037 3.722646 4.527941 4.525944 3.717650 6 7 8 9 10 6 C 0.000000 7 H 3.506331 0.000000 8 H 2.169391 2.592097 0.000000 9 H 2.180002 2.483736 1.799562 0.000000 10 H 3.476565 4.307328 4.511360 4.929961 0.000000 11 H 2.203984 4.888021 4.213876 4.169165 2.515195 12 H 1.123922 4.167668 2.901117 2.292219 4.309134 13 H 1.126479 4.214463 2.258877 2.900965 3.835445 14 H 3.986578 2.515200 3.834817 4.308905 2.501343 15 C 2.846520 3.674911 4.289551 3.405012 3.245604 16 C 3.196426 2.581504 3.901953 2.892308 3.747817 17 H 3.495956 4.407032 5.064840 4.411987 2.835306 18 H 4.040416 2.484136 4.416835 3.634925 3.853944 19 C 2.944894 4.463528 4.572324 3.325806 4.467313 20 C 3.478712 2.961273 3.963951 2.405780 5.066494 21 O 4.327322 3.109146 4.287953 2.677139 6.087361 22 O 3.472074 5.603518 5.340030 4.177144 5.092110 23 O 3.340180 4.111392 4.383938 2.752614 5.387692 11 12 13 14 15 11 H 0.000000 12 H 2.484677 0.000000 13 H 2.591642 1.799436 0.000000 14 H 4.307273 4.929303 4.512708 0.000000 15 C 2.581169 2.893912 3.903123 3.746099 0.000000 16 C 3.673784 3.399843 4.287066 3.247694 1.398840 17 H 2.488358 3.640106 4.420058 3.847935 1.092092 18 H 4.409142 4.407301 5.063481 2.838998 2.232652 19 C 2.956637 2.409459 3.966146 5.067185 1.489363 20 C 4.456979 3.313452 4.564185 4.470917 2.324925 21 O 5.595154 4.159562 5.326897 5.097082 3.532865 22 O 3.105303 2.689471 4.295476 6.087740 2.504318 23 O 4.103438 2.744708 4.379185 5.390568 2.359382 16 17 18 19 20 16 C 0.000000 17 H 2.232533 0.000000 18 H 1.092092 2.710680 0.000000 19 C 2.325148 2.252086 3.353816 0.000000 20 C 1.489367 3.354112 2.252203 2.278737 0.000000 21 O 2.504533 4.541681 2.931470 3.406383 1.220175 22 O 3.532991 2.930590 4.540962 1.220172 3.406582 23 O 2.359569 3.351014 3.350835 1.409897 1.410017 21 22 23 21 O 0.000000 22 O 4.438993 0.000000 23 O 2.235032 2.235273 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 0.968025 0.765625 1.436095 2 6 0 1.389997 1.356902 0.136437 3 6 0 2.298010 0.694179 -0.670402 4 6 0 2.292793 -0.712983 -0.664242 5 6 0 1.379576 -1.361874 0.148008 6 6 0 0.961542 -0.756069 1.442307 7 1 0 1.226337 2.441664 0.028539 8 1 0 1.690049 1.134298 2.218226 9 1 0 -0.042865 1.156721 1.733529 10 1 0 2.880230 -1.265533 -1.411740 11 1 0 1.207799 -2.446277 0.049432 12 1 0 -0.052987 -1.135459 1.742297 13 1 0 1.679568 -1.124533 2.228201 14 1 0 2.889351 1.235769 -1.422817 15 6 0 -0.301510 -0.701390 -1.108062 16 6 0 -0.298166 0.697443 -1.110647 17 1 0 0.086829 -1.359588 -1.888211 18 1 0 0.092051 1.351081 -1.893688 19 6 0 -1.427796 -1.137224 -0.236437 20 6 0 -1.420816 1.141502 -0.238475 21 8 0 -1.874348 2.223175 0.097856 22 8 0 -1.888526 -2.215795 0.100065 23 8 0 -2.075413 0.004520 0.278172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167650 0.8817143 0.6762920 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5732213520 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509864059417E-01 A.U. after 11 cycles Convg = 0.8860D-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 0.000019160 0.000043681 -0.000016838 2 6 -0.001193686 -0.008117303 -0.004661001 3 6 0.000022502 0.000010632 -0.000040469 4 6 0.000041577 -0.000007943 0.000045132 5 6 -0.000701103 -0.009343688 0.000781535 6 6 0.000065173 0.000065644 0.000032729 7 1 0.000003243 0.000006128 -0.000004532 8 1 0.000000278 0.000001082 -0.000001162 9 1 0.000013272 -0.000013497 0.000034173 10 1 -0.000004040 0.000005817 -0.000011226 11 1 0.000009671 -0.000001088 -0.000000317 12 1 -0.000007000 0.000075727 0.000041140 13 1 -0.000013836 -0.000003072 -0.000002395 14 1 -0.000003779 0.000001128 0.000012204 15 6 0.000609687 0.009406162 -0.000885181 16 6 0.001148113 0.008063532 0.004743848 17 1 0.000022173 -0.000029979 0.000016414 18 1 0.000020607 0.000001759 -0.000015408 19 6 -0.000002926 -0.000131611 0.000008254 20 6 0.000040679 0.000018267 -0.000020455 21 8 -0.000037664 0.000027839 0.000023861 22 8 -0.000008631 0.000004355 -0.000056653 23 8 -0.000043471 -0.000083572 -0.000023655 ------------------------------------------------------------------- Cartesian Forces: Max 0.009406162 RMS 0.002271394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008856087 RMS 0.001055546 Search for a local minimum. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 DE= -9.85D-07 DEPred=-5.58D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 6.46D-03 DXMaxT set to 2.99D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00155 0.00613 0.01100 0.01281 0.01561 Eigenvalues --- 0.01860 0.02049 0.02131 0.02417 0.02513 Eigenvalues --- 0.02643 0.02701 0.02861 0.03187 0.03640 Eigenvalues --- 0.04135 0.04576 0.05093 0.05716 0.06297 Eigenvalues --- 0.06693 0.07638 0.08462 0.09378 0.12024 Eigenvalues --- 0.12851 0.13108 0.13349 0.14973 0.15109 Eigenvalues --- 0.15718 0.15834 0.16519 0.17568 0.19748 Eigenvalues --- 0.20410 0.20864 0.22081 0.29475 0.30231 Eigenvalues --- 0.31044 0.31576 0.32050 0.33509 0.33654 Eigenvalues --- 0.33679 0.33717 0.34016 0.34558 0.34921 Eigenvalues --- 0.35381 0.37624 0.39985 0.42314 0.43611 Eigenvalues --- 0.48128 0.53333 0.58023 0.60369 1.02926 Eigenvalues --- 1.600081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.28524122D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70165 -0.68382 -0.12347 0.24151 -0.13588 Iteration 1 RMS(Cart)= 0.00045846 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81359 -0.00006 -0.00001 0.00010 0.00008 2.81367 R2 2.87563 0.00001 -0.00017 0.00016 -0.00001 2.87563 R3 2.12875 0.00000 -0.00004 0.00003 -0.00002 2.12873 R4 2.12401 0.00026 -0.00010 0.00004 -0.00006 2.12394 R5 2.61485 0.00000 -0.00006 0.00001 -0.00005 2.61480 R6 2.08311 0.00001 -0.00002 0.00003 0.00001 2.08312 R7 4.15740 0.00886 0.00000 0.00000 0.00000 4.15740 R8 2.65919 0.00004 -0.00003 0.00009 0.00006 2.65926 R9 2.07795 0.00000 0.00000 0.00000 0.00000 2.07796 R10 2.61492 -0.00005 0.00000 -0.00007 -0.00006 2.61486 R11 2.07797 0.00000 0.00000 0.00000 0.00000 2.07796 R12 2.81370 -0.00014 -0.00004 0.00003 -0.00001 2.81369 R13 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 R14 4.15740 0.00845 0.00000 0.00000 0.00000 4.15740 R15 2.12390 0.00036 0.00004 -0.00010 -0.00007 2.12384 R16 2.12874 0.00000 0.00006 0.00001 0.00006 2.12880 R17 4.54627 0.00041 -0.00003 -0.00007 -0.00011 4.54616 R18 5.46870 0.00074 -0.00042 -0.00073 -0.00116 5.46754 R19 4.55322 0.00002 -0.00154 -0.00080 -0.00234 4.55088 R20 2.64342 -0.00010 -0.00001 -0.00006 -0.00007 2.64335 R21 2.06375 -0.00001 -0.00004 0.00002 -0.00002 2.06373 R22 2.81449 -0.00035 0.00003 -0.00013 -0.00009 2.81440 R23 2.06375 -0.00001 0.00003 -0.00005 -0.00002 2.06374 R24 2.81450 -0.00016 0.00026 -0.00008 0.00017 2.81467 R25 2.30579 -0.00005 -0.00009 0.00004 -0.00006 2.30573 R26 2.66432 -0.00001 0.00028 0.00001 0.00029 2.66461 R27 2.30580 -0.00003 0.00005 -0.00003 0.00002 2.30582 R28 2.66455 -0.00001 -0.00035 -0.00003 -0.00038 2.66416 A1 1.98438 -0.00002 0.00000 0.00001 0.00000 1.98438 A2 1.86967 -0.00029 0.00007 -0.00002 0.00004 1.86971 A3 1.92592 0.00039 -0.00028 0.00015 -0.00013 1.92579 A4 1.90410 0.00020 0.00006 0.00002 0.00009 1.90419 A5 1.92095 -0.00023 -0.00006 -0.00013 -0.00019 1.92076 A6 1.85340 -0.00007 0.00024 -0.00002 0.00021 1.85361 A7 2.09991 -0.00004 -0.00002 0.00006 0.00004 2.09994 A8 2.01990 0.00002 -0.00003 0.00001 -0.00002 2.01989 A9 2.10791 0.00001 0.00000 0.00006 0.00006 2.10797 A10 2.06457 0.00002 -0.00003 0.00005 0.00002 2.06458 A11 2.11296 0.00000 0.00001 0.00005 0.00005 2.11301 A12 2.09152 -0.00002 0.00003 -0.00011 -0.00008 2.09144 A13 2.06456 -0.00001 -0.00002 0.00004 0.00003 2.06459 A14 2.09155 -0.00001 0.00004 -0.00009 -0.00005 2.09150 A15 2.11291 0.00002 -0.00004 0.00006 0.00002 2.11294 A16 2.09989 -0.00001 0.00003 0.00007 0.00010 2.09998 A17 2.10790 0.00002 -0.00005 0.00005 0.00000 2.10790 A18 2.01998 -0.00001 0.00003 -0.00007 -0.00004 2.01994 A19 1.98462 0.00006 0.00001 0.00002 0.00003 1.98465 A20 1.92036 -0.00034 0.00000 0.00001 0.00001 1.92037 A21 1.90416 0.00020 0.00003 -0.00001 0.00001 1.90417 A22 1.92635 0.00057 0.00013 -0.00011 0.00002 1.92637 A23 1.86964 -0.00038 -0.00006 -0.00002 -0.00008 1.86955 A24 1.85328 -0.00012 -0.00013 0.00013 0.00001 1.85329 A25 1.87133 0.00147 0.00037 0.00011 0.00048 1.87180 A26 1.33254 0.00168 0.00006 0.00012 0.00018 1.33272 A27 1.87140 0.00152 0.00013 0.00015 0.00028 1.87168 A28 1.72299 -0.00007 -0.00030 0.00035 0.00005 1.72305 A29 2.19281 0.00013 0.00024 -0.00044 -0.00020 2.19261 A30 2.21495 0.00000 0.00006 0.00011 0.00017 2.21512 A31 1.87080 0.00013 0.00002 -0.00001 0.00001 1.87081 A32 2.10669 -0.00008 0.00011 -0.00006 0.00005 2.10674 A33 2.21517 0.00004 0.00006 0.00009 0.00015 2.21532 A34 1.87053 0.00000 -0.00008 0.00007 -0.00001 1.87052 A35 2.10687 0.00000 -0.00010 -0.00014 -0.00024 2.10663 A36 1.56041 -0.00011 0.00030 -0.00020 0.00010 1.56051 A37 1.53254 -0.00024 -0.00069 0.00027 -0.00042 1.53211 A38 2.35408 0.00011 0.00028 -0.00003 0.00025 2.35434 A39 1.90074 -0.00010 -0.00003 -0.00002 -0.00006 1.90069 A40 2.02832 -0.00001 -0.00025 0.00005 -0.00020 2.02812 A41 1.62098 0.00044 -0.00033 -0.00011 -0.00045 1.62053 A42 1.55214 -0.00010 0.00102 0.00069 0.00171 1.55385 A43 1.54145 -0.00031 -0.00027 -0.00082 -0.00109 1.54036 A44 2.35449 0.00010 -0.00054 0.00002 -0.00052 2.35397 A45 1.90085 -0.00011 0.00010 -0.00008 0.00002 1.90086 A46 2.02781 0.00001 0.00043 0.00006 0.00049 2.02831 A47 1.88180 0.00008 -0.00001 0.00004 0.00002 1.88182 D1 -0.54338 -0.00004 -0.00039 0.00040 0.00001 -0.54337 D2 2.94707 -0.00003 -0.00023 -0.00001 -0.00024 2.94682 D3 1.56155 0.00001 -0.00026 0.00042 0.00015 1.56170 D4 -1.23119 0.00002 -0.00011 0.00000 -0.00010 -1.23129 D5 -2.71136 -0.00003 -0.00009 0.00045 0.00036 -2.71100 D6 0.77908 -0.00002 0.00007 0.00004 0.00011 0.77919 D7 0.00092 0.00007 0.00050 -0.00022 0.00028 0.00120 D8 -2.17004 -0.00046 0.00031 -0.00008 0.00023 -2.16981 D9 2.08652 -0.00024 0.00045 -0.00024 0.00021 2.08673 D10 -2.08454 0.00030 0.00037 -0.00021 0.00016 -2.08438 D11 2.02769 -0.00023 0.00019 -0.00008 0.00011 2.02780 D12 0.00107 -0.00001 0.00032 -0.00024 0.00009 0.00116 D13 2.17159 0.00040 0.00008 -0.00012 -0.00004 2.17155 D14 0.00063 -0.00013 -0.00010 0.00001 -0.00009 0.00054 D15 -2.02599 0.00009 0.00004 -0.00015 -0.00011 -2.02610 D16 0.75275 0.00063 0.00037 -0.00041 -0.00004 0.75271 D17 -1.45129 0.00053 0.00062 -0.00043 0.00019 -1.45110 D18 2.77324 0.00045 0.00044 -0.00038 0.00006 2.77331 D19 0.56692 -0.00001 0.00000 -0.00023 -0.00023 0.56669 D20 -2.75487 0.00001 0.00003 -0.00034 -0.00030 -2.75517 D21 -2.94121 -0.00002 -0.00017 0.00019 0.00002 -2.94119 D22 0.02018 -0.00001 -0.00014 0.00009 -0.00005 0.02013 D23 0.00039 0.00002 0.00021 -0.00009 0.00011 0.00050 D24 2.96389 0.00001 0.00016 -0.00003 0.00013 2.96401 D25 -2.96329 0.00001 0.00018 -0.00001 0.00017 -2.96312 D26 0.00021 0.00000 0.00013 0.00006 0.00018 0.00039 D27 -0.56691 0.00001 -0.00005 0.00024 0.00019 -0.56672 D28 2.94105 -0.00001 -0.00010 0.00013 0.00003 2.94108 D29 2.75505 0.00002 0.00000 0.00019 0.00019 2.75523 D30 -0.02018 0.00000 -0.00006 0.00008 0.00003 -0.02015 D31 0.54204 -0.00004 -0.00032 -0.00007 -0.00040 0.54164 D32 2.70976 0.00000 -0.00021 -0.00014 -0.00035 2.70941 D33 -1.56309 -0.00006 -0.00032 -0.00005 -0.00038 -1.56346 D34 -2.94826 -0.00002 -0.00029 0.00005 -0.00024 -2.94850 D35 -0.78053 0.00003 -0.00018 -0.00002 -0.00019 -0.78073 D36 1.22980 -0.00003 -0.00029 0.00007 -0.00022 1.22958 D37 1.49095 -0.00035 0.00018 -0.00021 -0.00003 1.49092 D38 1.45734 -0.00023 0.00049 -0.00046 0.00004 1.45738 D39 -0.71328 -0.00060 0.00006 -0.00015 -0.00009 -0.71337 D40 -0.74690 -0.00048 0.00038 -0.00040 -0.00002 -0.74692 D41 -2.73389 -0.00036 0.00014 -0.00014 -0.00001 -2.73389 D42 -2.76751 -0.00024 0.00045 -0.00039 0.00007 -2.76744 D43 -0.07216 0.00027 -0.00065 0.00064 0.00000 -0.07216 D44 -2.42675 0.00016 -0.00015 0.00059 0.00043 -2.42632 D45 1.82771 0.00014 -0.00055 0.00053 -0.00003 1.82769 D46 -1.24829 -0.00004 -0.00038 0.00022 -0.00016 -1.24846 D47 1.35294 0.00005 -0.00040 0.00036 -0.00005 1.35289 D48 2.41820 -0.00007 -0.00030 0.00043 0.00013 2.41833 D49 -1.83584 -0.00007 -0.00054 0.00048 -0.00006 -1.83590 D50 2.59291 0.00014 0.00036 -0.00024 0.00013 2.59303 D51 -0.99767 0.00023 0.00006 -0.00023 -0.00016 -0.99783 D52 0.00153 -0.00001 0.00031 -0.00013 0.00017 0.00170 D53 2.69414 0.00008 0.00001 -0.00013 -0.00012 2.69402 D54 -2.69074 -0.00012 -0.00016 -0.00021 -0.00036 -2.69111 D55 0.00187 -0.00002 -0.00045 -0.00020 -0.00065 0.00121 D56 3.12325 0.00000 -0.00030 -0.00016 -0.00045 3.12280 D57 -0.00796 0.00012 -0.00009 -0.00014 -0.00022 -0.00818 D58 0.39748 -0.00012 -0.00071 -0.00028 -0.00099 0.39649 D59 -2.73373 0.00000 -0.00050 -0.00026 -0.00076 -2.73449 D60 1.56175 -0.00025 0.00046 -0.00043 0.00002 1.56178 D61 -3.12695 0.00004 0.00152 0.00044 0.00195 -3.12500 D62 0.00480 -0.00008 0.00086 0.00047 0.00133 0.00613 D63 -1.99533 -0.00016 0.00023 -0.00036 -0.00013 -1.99546 D64 -0.40085 0.00014 0.00129 0.00051 0.00180 -0.39905 D65 2.73091 0.00002 0.00063 0.00055 0.00118 2.73209 D66 1.62036 0.00017 0.00079 0.00054 0.00132 1.62168 D67 0.01093 -0.00017 0.00063 0.00043 0.00106 0.01198 D68 -3.12247 -0.00007 0.00079 0.00045 0.00123 -3.12123 D69 -1.62357 -0.00021 -0.00046 -0.00016 -0.00062 -1.62419 D70 -0.00977 0.00015 -0.00091 -0.00056 -0.00146 -0.01123 D71 3.12406 0.00006 -0.00143 -0.00053 -0.00196 3.12210 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003706 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-3.366283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625772 -1.377716 -1.171313 2 6 0 -0.663946 -0.721328 -1.521583 3 6 0 -1.814241 -1.018605 -0.812322 4 6 0 -1.692725 -1.334276 0.553638 5 6 0 -0.429205 -1.330639 1.117723 6 6 0 0.757451 -1.717887 0.306037 7 1 0 -0.721377 -0.288779 -2.533884 8 1 0 0.689884 -2.326482 -1.775198 9 1 0 1.490736 -0.738800 -1.498221 10 1 0 -2.593427 -1.409816 1.179874 11 1 0 -0.299497 -1.384575 2.211076 12 1 0 1.688857 -1.250641 0.727091 13 1 0 0.886590 -2.831376 0.417841 14 1 0 -2.809416 -0.848361 -1.247961 15 6 0 -0.283411 0.856505 0.930252 16 6 0 -0.400282 1.169374 -0.428092 17 1 0 -1.066254 0.924135 1.688688 18 1 0 -1.292228 1.531852 -0.943542 19 6 0 1.149544 1.025629 1.299161 20 6 0 0.959711 1.533704 -0.914064 21 8 0 1.423716 1.895054 -1.983167 22 8 0 1.793660 0.906258 2.328536 23 8 0 1.871299 1.426240 0.155999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488928 0.000000 3 C 2.492287 1.383692 0.000000 4 C 2.890115 2.395962 1.407218 0.000000 5 C 2.520888 2.718878 2.395989 1.383722 0.000000 6 C 1.521716 2.520654 2.890212 2.492353 1.488942 7 H 2.203904 1.102338 2.165819 3.401378 3.808552 8 H 1.126475 2.115111 2.984680 3.476316 3.257768 9 H 1.123942 2.154880 3.386978 3.833946 3.298425 10 H 3.986521 3.390396 2.174632 1.099610 2.166561 11 H 3.506669 3.808604 3.401371 2.165806 1.102341 12 H 2.179504 3.297331 3.833449 3.387060 2.155268 13 H 2.169461 3.258501 3.477632 2.985400 2.115032 14 H 3.476579 2.166575 1.099607 2.174597 3.390347 15 C 3.199208 2.940385 2.982624 2.632019 2.200001 16 C 2.844790 2.199999 2.633281 2.983700 2.939464 17 H 4.042409 3.629772 3.254040 2.604078 2.411605 18 H 3.492303 2.409500 2.606635 3.258317 3.631456 19 C 3.486208 3.781165 4.173881 3.768746 2.842071 20 C 2.941778 2.844383 3.770868 4.173113 3.776468 21 O 3.465090 3.378883 4.510505 5.155207 4.842927 22 O 4.339290 4.848946 5.156262 4.508341 3.378004 23 O 3.342942 3.722069 4.527485 4.525575 3.717206 6 7 8 9 10 6 C 0.000000 7 H 3.506342 0.000000 8 H 2.169445 2.592198 0.000000 9 H 2.179832 2.483659 1.799671 0.000000 10 H 3.476620 4.307354 4.511414 4.929792 0.000000 11 H 2.203954 4.888088 4.213840 4.169034 2.515180 12 H 1.123887 4.167537 2.901178 2.291997 4.309096 13 H 1.126514 4.214621 2.258989 2.900889 3.835629 14 H 3.986668 2.515281 3.835090 4.308821 2.501253 15 C 2.846144 3.674743 4.289309 3.404421 3.245720 16 C 3.196181 2.581410 3.901816 2.891756 3.748021 17 H 3.495412 4.406838 5.064488 4.411342 2.835221 18 H 4.040227 2.483900 4.416691 3.634339 3.854273 19 C 2.943962 4.463211 4.571610 3.324901 4.467153 20 C 3.478851 2.961641 3.964265 2.405723 5.066920 21 O 4.328708 3.110280 4.289887 2.678965 6.088057 22 O 3.471364 5.603272 5.339434 4.176367 5.092166 23 O 3.338968 4.110806 4.382714 2.751121 5.387514 11 12 13 14 15 11 H 0.000000 12 H 2.484693 0.000000 13 H 2.591472 1.799441 0.000000 14 H 4.307221 4.929211 4.513059 0.000000 15 C 2.581320 2.893300 3.902811 3.745916 0.000000 16 C 3.673966 3.399327 4.286915 3.247671 1.398801 17 H 2.488161 3.639362 4.419560 3.847631 1.092081 18 H 4.409385 4.406830 5.063434 2.839004 2.232691 19 C 2.956415 2.408221 3.965142 5.066856 1.489314 20 C 4.457405 3.313250 4.564344 4.471246 2.324963 21 O 5.596170 4.160673 5.328460 5.097673 3.532829 22 O 3.105322 2.688461 4.294582 6.087555 2.504375 23 O 4.103216 2.743196 4.377843 5.390177 2.359415 16 17 18 19 20 16 C 0.000000 17 H 2.232581 0.000000 18 H 1.092084 2.710908 0.000000 19 C 2.325086 2.252064 3.353838 0.000000 20 C 1.489459 3.354166 2.252133 2.278716 0.000000 21 O 2.504365 4.541493 2.930715 3.406575 1.220187 22 O 3.532932 2.930671 4.540987 1.220142 3.406408 23 O 2.359496 3.351188 3.350828 1.410050 1.409814 21 22 23 21 O 0.000000 22 O 4.439072 0.000000 23 O 2.235207 2.235246 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 0.967543 0.765192 1.436552 2 6 0 1.389392 1.357522 0.137285 3 6 0 2.297717 0.695755 -0.669940 4 6 0 2.293302 -0.711446 -0.664559 5 6 0 1.380435 -1.361324 0.147241 6 6 0 0.961687 -0.756503 1.441764 7 1 0 1.225065 2.442252 0.030016 8 1 0 1.689227 1.133739 2.219043 9 1 0 -0.043669 1.155462 1.733849 10 1 0 2.881127 -1.263199 -1.412337 11 1 0 1.209329 -2.445777 0.048050 12 1 0 -0.052746 -1.136505 1.741175 13 1 0 1.679654 -1.125213 2.227645 14 1 0 2.888697 1.238023 -1.422154 15 6 0 -0.301014 -0.700830 -1.108339 16 6 0 -0.298516 0.697968 -1.110094 17 1 0 0.087834 -1.358471 -1.888690 18 1 0 0.091288 1.352432 -1.892638 19 6 0 -1.426711 -1.137864 -0.236638 20 6 0 -1.421791 1.140846 -0.237970 21 8 0 -1.876703 2.222318 0.097187 22 8 0 -1.887112 -2.216741 0.099221 23 8 0 -2.074693 0.003343 0.279120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167868 0.8817140 0.6762717 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5761810015 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509869132778E-01 A.U. after 11 cycles Convg = 0.7723D-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 -0.000019375 0.000068561 -0.000008288 2 6 -0.001168795 -0.008132810 -0.004662619 3 6 0.000025879 0.000010263 -0.000032812 4 6 0.000039336 -0.000010757 0.000030934 5 6 -0.000699517 -0.009367460 0.000779356 6 6 0.000033968 0.000003809 0.000026193 7 1 -0.000000488 -0.000003742 -0.000001349 8 1 0.000004356 0.000006100 0.000001494 9 1 0.000035184 -0.000014378 0.000009263 10 1 -0.000004103 0.000006142 -0.000008625 11 1 0.000008666 0.000000395 0.000001177 12 1 0.000015690 0.000068761 0.000045733 13 1 -0.000011039 0.000013695 -0.000009067 14 1 -0.000001256 -0.000002029 0.000006773 15 6 0.000611121 0.009405739 -0.000880466 16 6 0.001153398 0.008114815 0.004751341 17 1 0.000015809 -0.000013680 0.000017454 18 1 0.000005743 0.000001420 -0.000007287 19 6 0.000034993 -0.000080139 -0.000064006 20 6 -0.000099498 -0.000006118 -0.000098043 21 8 0.000009287 -0.000004650 0.000051360 22 8 0.000001621 -0.000012977 -0.000022596 23 8 0.000009018 -0.000050957 0.000074080 ------------------------------------------------------------------- Cartesian Forces: Max 0.009405739 RMS 0.002276317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008883593 RMS 0.001059090 Search for a local minimum. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 DE= -5.07D-07 DEPred=-3.37D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.16D-03 DXMaxT set to 2.99D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00158 0.00591 0.00950 0.01167 0.01401 Eigenvalues --- 0.01863 0.02012 0.02127 0.02416 0.02489 Eigenvalues --- 0.02608 0.02651 0.02866 0.03173 0.03658 Eigenvalues --- 0.04120 0.04558 0.05126 0.05683 0.06258 Eigenvalues --- 0.06640 0.07586 0.07818 0.09265 0.11380 Eigenvalues --- 0.12308 0.12897 0.13964 0.14768 0.14989 Eigenvalues --- 0.15710 0.15799 0.16431 0.17785 0.19993 Eigenvalues --- 0.20495 0.21357 0.21993 0.29554 0.30253 Eigenvalues --- 0.31061 0.31615 0.31970 0.33467 0.33655 Eigenvalues --- 0.33681 0.33714 0.33925 0.34624 0.34962 Eigenvalues --- 0.35245 0.37833 0.40840 0.42465 0.44898 Eigenvalues --- 0.48170 0.53346 0.57813 0.60149 1.03250 Eigenvalues --- 1.592431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-5.26762184D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77821 -0.75825 -0.13983 0.18210 -0.06223 Iteration 1 RMS(Cart)= 0.00053483 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81367 -0.00009 0.00006 -0.00011 -0.00006 2.81361 R2 2.87563 0.00001 0.00001 0.00001 0.00002 2.87565 R3 2.12873 -0.00001 0.00000 -0.00002 -0.00001 2.12871 R4 2.12394 0.00027 -0.00003 -0.00002 -0.00005 2.12389 R5 2.61480 0.00000 -0.00010 -0.00005 -0.00015 2.61465 R6 2.08312 0.00000 0.00003 -0.00003 0.00000 2.08312 R7 4.15740 0.00888 0.00000 0.00000 0.00000 4.15740 R8 2.65926 0.00003 0.00017 -0.00005 0.00012 2.65938 R9 2.07796 0.00000 0.00001 -0.00001 0.00000 2.07796 R10 2.61486 -0.00005 -0.00011 -0.00004 -0.00015 2.61470 R11 2.07796 0.00000 0.00001 -0.00001 0.00000 2.07796 R12 2.81369 -0.00014 0.00002 -0.00003 -0.00001 2.81369 R13 2.08312 0.00000 0.00001 0.00000 0.00002 2.08314 R14 4.15740 0.00848 0.00000 0.00000 0.00000 4.15740 R15 2.12384 0.00039 -0.00013 0.00003 -0.00010 2.12374 R16 2.12880 -0.00002 0.00003 -0.00002 0.00002 2.12882 R17 4.54616 0.00040 -0.00008 -0.00071 -0.00080 4.54536 R18 5.46754 0.00075 -0.00094 -0.00025 -0.00120 5.46635 R19 4.55088 0.00005 -0.00154 -0.00063 -0.00217 4.54871 R20 2.64335 -0.00009 -0.00012 -0.00001 -0.00013 2.64322 R21 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R22 2.81440 -0.00033 0.00001 0.00002 0.00003 2.81443 R23 2.06374 0.00000 0.00001 -0.00001 0.00001 2.06375 R24 2.81467 -0.00017 0.00016 -0.00005 0.00012 2.81479 R25 2.30573 -0.00002 -0.00002 0.00002 0.00000 2.30573 R26 2.66461 -0.00006 0.00006 -0.00002 0.00003 2.66464 R27 2.30582 -0.00004 0.00000 -0.00002 -0.00002 2.30580 R28 2.66416 0.00008 -0.00010 0.00007 -0.00004 2.66412 A1 1.98438 -0.00001 0.00002 0.00002 0.00004 1.98442 A2 1.86971 -0.00028 -0.00001 0.00000 -0.00001 1.86970 A3 1.92579 0.00039 0.00009 0.00001 0.00009 1.92589 A4 1.90419 0.00020 0.00001 0.00001 0.00002 1.90421 A5 1.92076 -0.00022 -0.00016 -0.00002 -0.00017 1.92059 A6 1.85361 -0.00008 0.00005 -0.00001 0.00003 1.85364 A7 2.09994 -0.00004 0.00006 0.00000 0.00006 2.10001 A8 2.01989 0.00002 -0.00005 -0.00002 -0.00007 2.01982 A9 2.10797 0.00001 0.00005 -0.00003 0.00002 2.10799 A10 2.06458 0.00003 0.00002 0.00000 0.00002 2.06460 A11 2.11301 0.00000 0.00012 -0.00001 0.00010 2.11311 A12 2.09144 -0.00002 -0.00014 0.00001 -0.00013 2.09132 A13 2.06459 -0.00002 0.00002 -0.00001 0.00001 2.06459 A14 2.09150 0.00000 -0.00014 0.00000 -0.00014 2.09135 A15 2.11294 0.00002 0.00012 0.00000 0.00012 2.11306 A16 2.09998 -0.00002 0.00009 -0.00002 0.00008 2.10006 A17 2.10790 0.00002 0.00009 -0.00001 0.00007 2.10797 A18 2.01994 0.00000 -0.00013 0.00001 -0.00011 2.01983 A19 1.98465 0.00006 0.00002 -0.00004 -0.00002 1.98463 A20 1.92037 -0.00035 -0.00007 0.00001 -0.00005 1.92032 A21 1.90417 0.00020 -0.00004 -0.00003 -0.00007 1.90410 A22 1.92637 0.00058 0.00005 0.00007 0.00012 1.92649 A23 1.86955 -0.00038 -0.00011 0.00002 -0.00009 1.86947 A24 1.85329 -0.00012 0.00014 -0.00002 0.00012 1.85340 A25 1.87180 0.00146 0.00018 0.00006 0.00023 1.87203 A26 1.33272 0.00169 0.00013 -0.00003 0.00009 1.33281 A27 1.87168 0.00153 0.00024 -0.00002 0.00021 1.87189 A28 1.72305 -0.00007 0.00015 0.00032 0.00047 1.72352 A29 2.19261 0.00014 -0.00052 -0.00016 -0.00068 2.19193 A30 2.21512 -0.00001 0.00033 -0.00004 0.00029 2.21541 A31 1.87081 0.00014 0.00000 0.00001 0.00001 1.87081 A32 2.10674 -0.00008 -0.00010 -0.00001 -0.00011 2.10663 A33 2.21532 0.00004 0.00019 0.00000 0.00019 2.21551 A34 1.87052 -0.00001 0.00000 0.00001 0.00001 1.87053 A35 2.10663 0.00001 -0.00023 0.00005 -0.00018 2.10645 A36 1.56051 -0.00010 -0.00005 -0.00021 -0.00025 1.56026 A37 1.53211 -0.00024 -0.00008 0.00022 0.00013 1.53224 A38 2.35434 0.00009 0.00002 0.00003 0.00005 2.35438 A39 1.90069 -0.00009 0.00002 -0.00001 0.00001 1.90070 A40 2.02812 0.00000 -0.00005 -0.00001 -0.00006 2.02806 A41 1.62053 0.00047 -0.00021 0.00023 0.00002 1.62055 A42 1.55385 -0.00013 0.00108 0.00031 0.00138 1.55523 A43 1.54036 -0.00030 -0.00081 -0.00058 -0.00140 1.53896 A44 2.35397 0.00015 -0.00018 0.00008 -0.00010 2.35387 A45 1.90086 -0.00011 -0.00001 -0.00001 -0.00001 1.90085 A46 2.02831 -0.00004 0.00018 -0.00007 0.00011 2.02842 A47 1.88182 0.00007 -0.00003 0.00000 -0.00003 1.88179 D1 -0.54337 -0.00004 0.00015 0.00005 0.00020 -0.54317 D2 2.94682 -0.00002 -0.00004 0.00021 0.00017 2.94699 D3 1.56170 0.00000 0.00017 0.00007 0.00024 1.56194 D4 -1.23129 0.00002 -0.00002 0.00023 0.00021 -1.23108 D5 -2.71100 -0.00005 0.00027 0.00005 0.00032 -2.71068 D6 0.77919 -0.00003 0.00008 0.00022 0.00030 0.77948 D7 0.00120 0.00007 0.00007 -0.00012 -0.00005 0.00115 D8 -2.16981 -0.00047 0.00004 -0.00020 -0.00015 -2.16997 D9 2.08673 -0.00024 -0.00007 -0.00015 -0.00023 2.08650 D10 -2.08438 0.00030 0.00006 -0.00014 -0.00008 -2.08445 D11 2.02780 -0.00023 0.00003 -0.00021 -0.00018 2.02762 D12 0.00116 -0.00001 -0.00008 -0.00017 -0.00025 0.00091 D13 2.17155 0.00040 0.00009 -0.00012 -0.00003 2.17152 D14 0.00054 -0.00013 0.00005 -0.00019 -0.00014 0.00041 D15 -2.02610 0.00009 -0.00006 -0.00015 -0.00021 -2.02631 D16 0.75271 0.00063 -0.00015 -0.00032 -0.00047 0.75223 D17 -1.45110 0.00052 -0.00013 -0.00034 -0.00046 -1.45157 D18 2.77331 0.00045 -0.00009 -0.00033 -0.00042 2.77289 D19 0.56669 0.00000 -0.00020 0.00005 -0.00016 0.56653 D20 -2.75517 0.00001 -0.00028 0.00007 -0.00021 -2.75538 D21 -2.94119 -0.00002 -0.00002 -0.00012 -0.00014 -2.94134 D22 0.02013 -0.00001 -0.00010 -0.00010 -0.00020 0.01993 D23 0.00050 0.00002 0.00000 -0.00005 -0.00005 0.00045 D24 2.96401 0.00001 -0.00001 -0.00009 -0.00010 2.96391 D25 -2.96312 0.00001 0.00005 -0.00007 -0.00002 -2.96314 D26 0.00039 -0.00001 0.00004 -0.00011 -0.00007 0.00032 D27 -0.56672 0.00000 0.00023 -0.00004 0.00019 -0.56653 D28 2.94108 -0.00002 0.00010 -0.00001 0.00009 2.94117 D29 2.75523 0.00002 0.00027 0.00000 0.00028 2.75551 D30 -0.02015 0.00000 0.00014 0.00004 0.00018 -0.01997 D31 0.54164 -0.00004 -0.00026 0.00013 -0.00013 0.54151 D32 2.70941 0.00000 -0.00029 0.00017 -0.00012 2.70929 D33 -1.56346 -0.00006 -0.00016 0.00019 0.00003 -1.56343 D34 -2.94850 -0.00001 -0.00009 0.00009 -0.00001 -2.94850 D35 -0.78073 0.00002 -0.00012 0.00013 0.00001 -0.78072 D36 1.22958 -0.00003 0.00001 0.00015 0.00016 1.22974 D37 1.49092 -0.00035 -0.00007 -0.00007 -0.00014 1.49078 D38 1.45738 -0.00023 -0.00012 -0.00034 -0.00046 1.45692 D39 -0.71337 -0.00059 -0.00008 -0.00008 -0.00016 -0.71353 D40 -0.74692 -0.00047 -0.00014 -0.00034 -0.00048 -0.74739 D41 -2.73389 -0.00036 -0.00006 -0.00012 -0.00018 -2.73407 D42 -2.76744 -0.00025 -0.00012 -0.00038 -0.00050 -2.76794 D43 -0.07216 0.00028 0.00028 0.00053 0.00082 -0.07134 D44 -2.42632 0.00013 0.00041 0.00043 0.00084 -2.42547 D45 1.82769 0.00016 0.00024 0.00050 0.00075 1.82843 D46 -1.24846 -0.00001 -0.00003 0.00030 0.00028 -1.24818 D47 1.35289 0.00006 0.00009 0.00051 0.00060 1.35350 D48 2.41833 -0.00008 0.00010 0.00052 0.00063 2.41896 D49 -1.83590 -0.00007 0.00007 0.00051 0.00058 -1.83532 D50 2.59303 0.00013 0.00003 -0.00007 -0.00005 2.59299 D51 -0.99783 0.00023 -0.00013 0.00006 -0.00006 -0.99789 D52 0.00170 -0.00001 0.00029 -0.00024 0.00005 0.00175 D53 2.69402 0.00009 0.00014 -0.00010 0.00004 2.69406 D54 -2.69111 -0.00012 -0.00020 -0.00014 -0.00035 -2.69145 D55 0.00121 -0.00002 -0.00035 0.00000 -0.00036 0.00085 D56 3.12280 0.00000 -0.00021 -0.00017 -0.00038 3.12242 D57 -0.00818 0.00012 -0.00015 -0.00007 -0.00022 -0.00840 D58 0.39649 -0.00011 -0.00080 -0.00007 -0.00087 0.39562 D59 -2.73449 0.00001 -0.00074 0.00003 -0.00071 -2.73520 D60 1.56178 -0.00026 -0.00018 -0.00046 -0.00064 1.56113 D61 -3.12500 0.00003 0.00112 0.00020 0.00132 -3.12368 D62 0.00613 -0.00009 0.00075 0.00008 0.00083 0.00696 D63 -1.99546 -0.00016 -0.00020 -0.00035 -0.00054 -1.99600 D64 -0.39905 0.00013 0.00111 0.00032 0.00142 -0.39763 D65 2.73209 0.00001 0.00074 0.00019 0.00093 2.73302 D66 1.62168 0.00014 0.00076 0.00032 0.00108 1.62276 D67 0.01198 -0.00018 0.00062 0.00012 0.00074 0.01273 D68 -3.12123 -0.00008 0.00067 0.00020 0.00087 -3.12036 D69 -1.62419 -0.00022 -0.00035 -0.00017 -0.00051 -1.62469 D70 -0.01123 0.00017 -0.00084 -0.00012 -0.00097 -0.01220 D71 3.12210 0.00007 -0.00114 -0.00022 -0.00136 3.12074 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002501 0.001800 NO RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-1.790306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625929 -1.377492 -1.170921 2 6 0 -0.663795 -0.721361 -1.521527 3 6 0 -1.814162 -1.018647 -0.812545 4 6 0 -1.692939 -1.334307 0.553509 5 6 0 -0.429620 -1.330684 1.117842 6 6 0 0.757306 -1.717718 0.306456 7 1 0 -0.721007 -0.288957 -2.533901 8 1 0 0.690412 -2.326191 -1.774858 9 1 0 1.490904 -0.738415 -1.497397 10 1 0 -2.593865 -1.409732 1.179440 11 1 0 -0.300073 -1.384687 2.211220 12 1 0 1.688561 -1.250437 0.727664 13 1 0 0.886402 -2.831230 0.418173 14 1 0 -2.809299 -0.848435 -1.248281 15 6 0 -0.283168 0.856404 0.930211 16 6 0 -0.400459 1.169369 -0.428005 17 1 0 -1.065589 0.923792 1.689104 18 1 0 -1.292471 1.531864 -0.943336 19 6 0 1.149993 1.025080 1.298595 20 6 0 0.959420 1.533829 -0.914388 21 8 0 1.422766 1.896378 -1.983357 22 8 0 1.794452 0.905788 2.327763 23 8 0 1.871510 1.425261 0.155109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488898 0.000000 3 C 2.492237 1.383611 0.000000 4 C 2.890099 2.395958 1.407281 0.000000 5 C 2.520875 2.718893 2.395979 1.383640 0.000000 6 C 1.521728 2.520670 2.890209 2.492336 1.488938 7 H 2.203828 1.102338 2.165757 3.401398 3.808586 8 H 1.126467 2.115072 2.984729 3.476419 3.257794 9 H 1.123916 2.154901 3.386888 3.833818 3.298283 10 H 3.986515 3.390316 2.174600 1.099611 2.166563 11 H 3.506624 3.808634 3.401412 2.165784 1.102350 12 H 2.179439 3.297326 3.833411 3.387021 2.155312 13 H 2.169429 3.258388 3.477524 2.985313 2.114968 14 H 3.476590 2.166565 1.099607 2.174575 3.390276 15 C 3.198672 2.940279 2.982777 2.632219 2.200001 16 C 2.844626 2.199999 2.633219 2.983667 2.939516 17 H 4.041891 3.629892 3.254486 2.604258 2.411111 18 H 3.492335 2.409681 2.606602 3.258199 3.631411 19 C 3.485040 3.780604 4.173721 3.768836 2.842089 20 C 2.941567 2.844175 3.770712 4.173241 3.776881 21 O 3.466010 3.379287 4.510640 5.155641 4.843831 22 O 4.338156 4.848466 5.156266 4.508648 3.378197 23 O 3.341445 3.721138 4.526944 4.525400 3.717161 6 7 8 9 10 6 C 0.000000 7 H 3.506337 0.000000 8 H 2.169466 2.592021 0.000000 9 H 2.179699 2.483727 1.799667 0.000000 10 H 3.476679 4.307277 4.511568 4.929650 0.000000 11 H 2.203880 4.888148 4.213824 4.168826 2.515289 12 H 1.123835 4.167526 2.901062 2.291753 4.309135 13 H 1.126523 4.214458 2.258951 2.900811 3.835680 14 H 3.986669 2.515314 3.835235 4.308818 2.501058 15 C 2.845657 3.674729 4.288842 3.403537 3.246044 16 C 3.196111 2.581524 3.901660 2.891452 3.747888 17 H 3.494602 4.407184 5.064085 4.410485 2.835616 18 H 4.040217 2.484322 4.416768 3.634326 3.853932 19 C 2.943040 4.462663 4.570377 3.323207 4.467547 20 C 3.479062 2.961285 3.963903 2.405301 5.067001 21 O 4.329870 3.110394 4.290676 2.680100 6.088265 22 O 3.470467 5.602743 5.338173 4.174613 5.092898 23 O 3.338065 4.109801 4.381000 2.749025 5.387580 11 12 13 14 15 11 H 0.000000 12 H 2.484679 0.000000 13 H 2.591376 1.799486 0.000000 14 H 4.307195 4.929170 4.512954 0.000000 15 C 2.581426 2.892667 3.902399 3.746150 0.000000 16 C 3.674069 3.399270 4.286819 3.247599 1.398733 17 H 2.487508 3.638267 4.418792 3.848317 1.092081 18 H 4.409348 4.406812 5.063377 2.838941 2.232738 19 C 2.956781 2.407072 3.964309 5.066817 1.489332 20 C 4.457969 3.313627 4.564515 4.471009 2.324968 21 O 5.597146 4.162058 5.329663 5.097521 3.532795 22 O 3.105946 2.687162 4.293762 6.087686 2.504415 23 O 4.103557 2.742381 4.376912 5.389729 2.359454 16 17 18 19 20 16 C 0.000000 17 H 2.232679 0.000000 18 H 1.092087 2.711267 0.000000 19 C 2.325052 2.252013 3.353911 0.000000 20 C 1.489521 3.354248 2.252078 2.278692 0.000000 21 O 2.504359 4.541454 2.930363 3.406578 1.220174 22 O 3.532897 2.930537 4.541052 1.220141 3.406355 23 O 2.359523 3.351293 3.350929 1.410068 1.409794 21 22 23 21 O 0.000000 22 O 4.439051 0.000000 23 O 2.235254 2.235221 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 0.966558 0.764309 1.437038 2 6 0 1.388498 1.357986 0.138450 3 6 0 2.297394 0.697524 -0.669062 4 6 0 2.293935 -0.709747 -0.664842 5 6 0 1.381426 -1.360886 0.146209 6 6 0 0.961783 -0.757406 1.441064 7 1 0 1.223555 2.442716 0.032133 8 1 0 1.687631 1.132779 2.220116 9 1 0 -0.045087 1.153441 1.734254 10 1 0 2.882275 -1.260347 -1.413066 11 1 0 1.211089 -2.445395 0.046206 12 1 0 -0.052425 -1.138293 1.739914 13 1 0 1.679894 -1.126149 2.226812 14 1 0 2.888193 1.240692 -1.420768 15 6 0 -0.300586 -0.700417 -1.108630 16 6 0 -0.298666 0.698314 -1.109871 17 1 0 0.088583 -1.357866 -1.888983 18 1 0 0.090908 1.353398 -1.892018 19 6 0 -1.425919 -1.138249 -0.236829 20 6 0 -1.422286 1.140440 -0.237705 21 8 0 -1.878298 2.221635 0.096806 22 8 0 -1.886036 -2.217409 0.098506 23 8 0 -2.074096 0.002501 0.279746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168445 0.8817754 0.6762922 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5846113193 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509872486859E-01 A.U. after 11 cycles Convg = 0.7024D-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 0.000000366 0.000048573 0.000010836 2 6 -0.001150284 -0.008140039 -0.004715858 3 6 -0.000016690 -0.000001051 0.000016416 4 6 -0.000002335 0.000000999 -0.000005276 5 6 -0.000651055 -0.009404982 0.000811706 6 6 -0.000007393 -0.000043222 -0.000009479 7 1 -0.000003590 0.000004702 -0.000003523 8 1 0.000006416 0.000001457 0.000000028 9 1 0.000044588 -0.000005871 -0.000010885 10 1 0.000001365 0.000001244 -0.000001287 11 1 0.000000618 0.000003045 -0.000000220 12 1 0.000040367 0.000062202 0.000062620 13 1 -0.000000038 0.000017289 -0.000005295 14 1 0.000000548 -0.000000888 -0.000000780 15 6 0.000625630 0.009426615 -0.000844701 16 6 0.001180041 0.008171927 0.004732942 17 1 0.000006133 0.000003779 0.000005373 18 1 -0.000000509 -0.000008709 0.000002487 19 6 0.000042090 -0.000065052 -0.000066316 20 6 -0.000142295 -0.000009444 -0.000074841 21 8 0.000027105 -0.000021815 0.000035130 22 8 -0.000003410 -0.000019913 -0.000020173 23 8 0.000002329 -0.000020847 0.000081097 ------------------------------------------------------------------- Cartesian Forces: Max 0.009426615 RMS 0.002284042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008911353 RMS 0.001063229 Search for a local minimum. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 DE= -3.35D-07 DEPred=-1.79D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 5.54D-03 DXMaxT set to 2.99D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00154 0.00528 0.00864 0.01188 0.01398 Eigenvalues --- 0.01859 0.02056 0.02127 0.02415 0.02459 Eigenvalues --- 0.02602 0.02642 0.02888 0.03165 0.03619 Eigenvalues --- 0.04130 0.04567 0.05121 0.05583 0.05929 Eigenvalues --- 0.06393 0.07052 0.07717 0.09014 0.10375 Eigenvalues --- 0.11947 0.12874 0.14153 0.14573 0.15152 Eigenvalues --- 0.15699 0.15834 0.16477 0.17362 0.19957 Eigenvalues --- 0.20459 0.21278 0.21986 0.29460 0.30186 Eigenvalues --- 0.31040 0.31626 0.31853 0.33418 0.33657 Eigenvalues --- 0.33677 0.33713 0.33865 0.34750 0.34944 Eigenvalues --- 0.35224 0.38404 0.40162 0.42546 0.46479 Eigenvalues --- 0.47782 0.53348 0.56353 0.61382 1.02475 Eigenvalues --- 1.589471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-5.29331969D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98699 -0.99078 -0.24275 0.27828 -0.03174 Iteration 1 RMS(Cart)= 0.00074943 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81361 -0.00006 -0.00006 0.00011 0.00006 2.81367 R2 2.87565 0.00001 0.00007 -0.00004 0.00004 2.87569 R3 2.12871 0.00000 0.00000 0.00000 0.00001 2.12872 R4 2.12389 0.00029 -0.00002 0.00002 0.00001 2.12390 R5 2.61465 0.00005 -0.00014 0.00006 -0.00008 2.61457 R6 2.08312 0.00001 0.00000 0.00002 0.00002 2.08314 R7 4.15740 0.00891 0.00000 0.00000 0.00000 4.15740 R8 2.65938 0.00002 0.00008 0.00002 0.00010 2.65948 R9 2.07796 0.00000 -0.00001 0.00001 0.00001 2.07796 R10 2.61470 -0.00001 -0.00016 0.00005 -0.00011 2.61459 R11 2.07796 0.00000 -0.00001 0.00001 0.00000 2.07797 R12 2.81369 -0.00014 0.00000 0.00001 0.00000 2.81369 R13 2.08314 0.00000 0.00001 0.00000 0.00001 2.08315 R14 4.15740 0.00852 0.00000 0.00000 0.00000 4.15740 R15 2.12374 0.00042 -0.00011 0.00007 -0.00004 2.12370 R16 2.12882 -0.00002 0.00001 -0.00002 -0.00001 2.12881 R17 4.54536 0.00041 -0.00084 -0.00014 -0.00098 4.54438 R18 5.46635 0.00076 -0.00093 0.00001 -0.00092 5.46543 R19 4.54871 0.00007 -0.00149 -0.00060 -0.00209 4.54662 R20 2.64322 -0.00007 -0.00012 0.00001 -0.00011 2.64311 R21 2.06373 0.00000 0.00001 0.00000 0.00001 2.06374 R22 2.81443 -0.00034 0.00001 0.00000 0.00002 2.81445 R23 2.06375 0.00000 -0.00001 0.00001 0.00000 2.06375 R24 2.81479 -0.00019 0.00001 -0.00002 -0.00001 2.81477 R25 2.30573 -0.00002 0.00004 -0.00003 0.00000 2.30574 R26 2.66464 -0.00006 -0.00004 -0.00003 -0.00007 2.66457 R27 2.30580 -0.00003 -0.00004 0.00002 -0.00002 2.30577 R28 2.66412 0.00008 0.00006 0.00007 0.00013 2.66425 A1 1.98442 -0.00002 0.00003 0.00003 0.00005 1.98447 A2 1.86970 -0.00028 -0.00002 0.00000 -0.00003 1.86968 A3 1.92589 0.00038 0.00016 0.00009 0.00025 1.92614 A4 1.90421 0.00020 0.00002 -0.00008 -0.00006 1.90415 A5 1.92059 -0.00021 -0.00015 -0.00001 -0.00016 1.92043 A6 1.85364 -0.00008 -0.00003 -0.00004 -0.00007 1.85357 A7 2.10001 -0.00004 0.00008 0.00003 0.00011 2.10011 A8 2.01982 0.00003 -0.00006 0.00004 -0.00003 2.01979 A9 2.10799 0.00001 0.00002 0.00000 0.00001 2.10800 A10 2.06460 0.00002 0.00002 -0.00001 0.00002 2.06462 A11 2.11311 -0.00001 0.00010 -0.00003 0.00007 2.11319 A12 2.09132 -0.00001 -0.00014 0.00004 -0.00010 2.09122 A13 2.06459 -0.00001 0.00001 0.00002 0.00002 2.06462 A14 2.09135 0.00001 -0.00015 0.00003 -0.00012 2.09123 A15 2.11306 0.00001 0.00013 -0.00003 0.00010 2.11316 A16 2.10006 -0.00001 0.00006 0.00003 0.00009 2.10015 A17 2.10797 0.00002 0.00008 -0.00002 0.00006 2.10803 A18 2.01983 0.00000 -0.00011 0.00002 -0.00009 2.01973 A19 1.98463 0.00006 -0.00004 0.00001 -0.00003 1.98460 A20 1.92032 -0.00035 -0.00003 0.00001 -0.00002 1.92030 A21 1.90410 0.00020 -0.00007 0.00001 -0.00006 1.90404 A22 1.92649 0.00056 0.00008 -0.00004 0.00005 1.92653 A23 1.86947 -0.00038 -0.00007 0.00005 -0.00002 1.86945 A24 1.85340 -0.00012 0.00014 -0.00004 0.00010 1.85350 A25 1.87203 0.00146 0.00017 -0.00008 0.00008 1.87211 A26 1.33281 0.00170 0.00004 -0.00004 0.00000 1.33281 A27 1.87189 0.00154 0.00011 -0.00006 0.00005 1.87194 A28 1.72352 -0.00007 0.00061 0.00025 0.00086 1.72438 A29 2.19193 0.00015 -0.00080 -0.00010 -0.00090 2.19103 A30 2.21541 -0.00002 0.00027 -0.00005 0.00022 2.21563 A31 1.87081 0.00014 0.00000 -0.00002 -0.00001 1.87080 A32 2.10663 -0.00007 -0.00014 0.00006 -0.00008 2.10655 A33 2.21551 0.00003 0.00017 -0.00002 0.00015 2.21566 A34 1.87053 -0.00001 0.00004 0.00002 0.00007 1.87060 A35 2.10645 0.00002 -0.00016 0.00009 -0.00006 2.10639 A36 1.56026 -0.00010 -0.00040 -0.00037 -0.00076 1.55950 A37 1.53224 -0.00024 0.00044 0.00024 0.00067 1.53292 A38 2.35438 0.00008 -0.00003 0.00000 -0.00004 2.35435 A39 1.90070 -0.00009 0.00000 0.00002 0.00002 1.90072 A40 2.02806 0.00001 0.00003 -0.00002 0.00002 2.02808 A41 1.62055 0.00047 0.00011 0.00017 0.00028 1.62083 A42 1.55523 -0.00015 0.00111 0.00013 0.00124 1.55647 A43 1.53896 -0.00029 -0.00135 -0.00050 -0.00185 1.53711 A44 2.35387 0.00015 0.00005 0.00008 0.00013 2.35400 A45 1.90085 -0.00011 -0.00005 -0.00002 -0.00007 1.90078 A46 2.02842 -0.00005 -0.00001 -0.00005 -0.00006 2.02835 A47 1.88179 0.00007 -0.00001 0.00000 -0.00001 1.88178 D1 -0.54317 -0.00004 0.00035 0.00021 0.00056 -0.54260 D2 2.94699 -0.00002 0.00025 0.00003 0.00028 2.94727 D3 1.56194 0.00001 0.00037 0.00013 0.00051 1.56245 D4 -1.23108 0.00002 0.00027 -0.00005 0.00022 -1.23086 D5 -2.71068 -0.00004 0.00040 0.00014 0.00054 -2.71014 D6 0.77948 -0.00003 0.00030 -0.00004 0.00026 0.77974 D7 0.00115 0.00006 -0.00028 -0.00017 -0.00044 0.00070 D8 -2.16997 -0.00046 -0.00033 -0.00013 -0.00046 -2.17042 D9 2.08650 -0.00023 -0.00044 -0.00009 -0.00053 2.08597 D10 -2.08445 0.00029 -0.00027 -0.00013 -0.00040 -2.08486 D11 2.02762 -0.00023 -0.00033 -0.00009 -0.00042 2.02720 D12 0.00091 0.00000 -0.00044 -0.00005 -0.00049 0.00041 D13 2.17152 0.00039 -0.00016 -0.00003 -0.00020 2.17132 D14 0.00041 -0.00013 -0.00022 0.00000 -0.00021 0.00019 D15 -2.02631 0.00010 -0.00033 0.00004 -0.00029 -2.02659 D16 0.75223 0.00063 -0.00067 -0.00026 -0.00092 0.75131 D17 -1.45157 0.00053 -0.00071 -0.00035 -0.00105 -1.45262 D18 2.77289 0.00045 -0.00063 -0.00023 -0.00086 2.77202 D19 0.56653 -0.00001 -0.00015 -0.00011 -0.00026 0.56627 D20 -2.75538 0.00001 -0.00024 -0.00009 -0.00033 -2.75571 D21 -2.94134 -0.00002 -0.00006 0.00009 0.00003 -2.94131 D22 0.01993 0.00000 -0.00015 0.00011 -0.00003 0.01990 D23 0.00045 0.00002 -0.00010 -0.00005 -0.00016 0.00030 D24 2.96391 0.00001 -0.00019 0.00003 -0.00016 2.96375 D25 -2.96314 0.00001 -0.00004 -0.00007 -0.00011 -2.96325 D26 0.00032 -0.00001 -0.00013 0.00001 -0.00012 0.00020 D27 -0.56653 0.00000 0.00014 0.00008 0.00023 -0.56631 D28 2.94117 -0.00002 0.00009 0.00000 0.00008 2.94126 D29 2.75551 0.00002 0.00027 -0.00001 0.00026 2.75577 D30 -0.01997 -0.00001 0.00021 -0.00009 0.00012 -0.01985 D31 0.54151 -0.00004 0.00006 0.00003 0.00009 0.54160 D32 2.70929 0.00000 0.00005 0.00002 0.00007 2.70936 D33 -1.56343 -0.00006 0.00022 -0.00002 0.00020 -1.56323 D34 -2.94850 -0.00001 0.00015 0.00011 0.00025 -2.94825 D35 -0.78072 0.00002 0.00014 0.00009 0.00023 -0.78049 D36 1.22974 -0.00004 0.00031 0.00006 0.00036 1.23010 D37 1.49078 -0.00035 -0.00021 -0.00009 -0.00029 1.49049 D38 1.45692 -0.00024 -0.00067 -0.00027 -0.00095 1.45597 D39 -0.71353 -0.00059 -0.00019 -0.00008 -0.00026 -0.71379 D40 -0.74739 -0.00048 -0.00066 -0.00026 -0.00092 -0.74831 D41 -2.73407 -0.00036 -0.00022 -0.00010 -0.00032 -2.73439 D42 -2.76794 -0.00025 -0.00069 -0.00029 -0.00097 -2.76891 D43 -0.07134 0.00028 0.00110 0.00040 0.00150 -0.06984 D44 -2.42547 0.00012 0.00099 0.00031 0.00129 -2.42418 D45 1.82843 0.00016 0.00100 0.00035 0.00135 1.82979 D46 -1.24818 -0.00001 0.00047 0.00017 0.00064 -1.24754 D47 1.35350 0.00006 0.00079 0.00034 0.00113 1.35463 D48 2.41896 -0.00008 0.00082 0.00034 0.00116 2.42012 D49 -1.83532 -0.00006 0.00086 0.00033 0.00119 -1.83413 D50 2.59299 0.00012 -0.00023 -0.00019 -0.00041 2.59257 D51 -0.99789 0.00023 -0.00014 0.00006 -0.00008 -0.99797 D52 0.00175 -0.00002 -0.00008 -0.00034 -0.00042 0.00133 D53 2.69406 0.00009 0.00000 -0.00009 -0.00009 2.69397 D54 -2.69145 -0.00012 -0.00032 -0.00035 -0.00067 -2.69212 D55 0.00085 -0.00001 -0.00024 -0.00010 -0.00033 0.00052 D56 3.12242 0.00000 -0.00026 0.00004 -0.00022 3.12220 D57 -0.00840 0.00012 -0.00016 0.00007 -0.00009 -0.00849 D58 0.39562 -0.00010 -0.00061 0.00007 -0.00053 0.39509 D59 -2.73520 0.00002 -0.00051 0.00010 -0.00041 -2.73561 D60 1.56113 -0.00025 -0.00083 -0.00039 -0.00122 1.55992 D61 -3.12368 0.00002 0.00086 -0.00003 0.00083 -3.12285 D62 0.00696 -0.00010 0.00056 0.00009 0.00065 0.00761 D63 -1.99600 -0.00015 -0.00065 -0.00019 -0.00084 -1.99684 D64 -0.39763 0.00012 0.00103 0.00017 0.00120 -0.39642 D65 2.73302 0.00000 0.00074 0.00028 0.00102 2.73404 D66 1.62276 0.00014 0.00082 0.00030 0.00111 1.62388 D67 0.01273 -0.00018 0.00052 -0.00002 0.00050 0.01322 D68 -3.12036 -0.00009 0.00059 0.00000 0.00060 -3.11977 D69 -1.62469 -0.00023 -0.00032 -0.00005 -0.00037 -1.62506 D70 -0.01220 0.00018 -0.00066 -0.00004 -0.00070 -0.01290 D71 3.12074 0.00008 -0.00090 0.00005 -0.00084 3.11990 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002577 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-1.543972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626327 -1.377112 -1.170330 2 6 0 -0.663462 -0.721321 -1.521457 3 6 0 -1.814010 -1.018590 -0.812839 4 6 0 -1.693220 -1.334228 0.553314 5 6 0 -0.430127 -1.330773 1.118015 6 6 0 0.757108 -1.717717 0.307033 7 1 0 -0.720355 -0.288914 -2.533862 8 1 0 0.691406 -2.325659 -1.774452 9 1 0 1.491439 -0.737855 -1.496097 10 1 0 -2.594414 -1.409460 1.178885 11 1 0 -0.300863 -1.384835 2.211429 12 1 0 1.688232 -1.250623 0.728680 13 1 0 0.885978 -2.831277 0.418463 14 1 0 -2.809054 -0.848372 -1.248795 15 6 0 -0.282857 0.856244 0.930214 16 6 0 -0.400882 1.169450 -0.427823 17 1 0 -1.064699 0.923479 1.689725 18 1 0 -1.293172 1.531764 -0.942803 19 6 0 1.150598 1.024418 1.297724 20 6 0 0.958688 1.534026 -0.914961 21 8 0 1.421403 1.897461 -1.983889 22 8 0 1.795600 0.904932 2.326531 23 8 0 1.871544 1.424431 0.153865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488929 0.000000 3 C 2.492305 1.383571 0.000000 4 C 2.890171 2.395982 1.407335 0.000000 5 C 2.520866 2.718950 2.395994 1.383583 0.000000 6 C 1.521747 2.520753 2.890248 2.492353 1.488940 7 H 2.203849 1.102351 2.165740 3.401442 3.808662 8 H 1.126472 2.115083 2.985002 3.476762 3.257913 9 H 1.123919 2.155114 3.386982 3.833771 3.298113 10 H 3.986606 3.390273 2.174575 1.099613 2.166572 11 H 3.506570 3.808696 3.401463 2.165771 1.102355 12 H 2.179422 3.297536 3.833513 3.387028 2.155331 13 H 2.169395 3.258216 3.477337 2.985231 2.114951 14 H 3.476718 2.166576 1.099611 2.174566 3.390250 15 C 3.197934 2.940112 2.982896 2.632365 2.200001 16 C 2.844548 2.199999 2.633000 2.983483 2.939657 17 H 4.041312 3.630157 3.255139 2.604555 2.410641 18 H 3.492536 2.409931 2.606237 3.257654 3.631244 19 C 3.483317 3.779708 4.173399 3.768906 2.842167 20 C 2.941157 2.843554 3.770163 4.173168 3.777416 21 O 3.466534 3.379131 4.510278 5.155782 4.844736 22 O 4.336238 4.847545 5.156052 4.508880 3.378276 23 O 3.339566 3.719840 4.526166 4.525185 3.717314 6 7 8 9 10 6 C 0.000000 7 H 3.506431 0.000000 8 H 2.169444 2.591931 0.000000 9 H 2.179598 2.484057 1.799626 0.000000 10 H 3.476758 4.307228 4.512010 4.929582 0.000000 11 H 2.203824 4.888232 4.213905 4.168535 2.515379 12 H 1.123813 4.167776 2.900867 2.291570 4.309172 13 H 1.126517 4.214278 2.258845 2.900782 3.835744 14 H 3.986712 2.515364 3.835612 4.309016 2.500903 15 C 2.845199 3.674590 4.288230 3.402391 3.246313 16 C 3.196354 2.581529 3.901575 2.891349 3.747515 17 H 3.493813 4.407625 5.063726 4.409459 2.836122 18 H 4.040403 2.484845 4.417001 3.634744 3.852997 19 C 2.942041 4.461654 4.568603 3.320725 4.467997 20 C 3.479617 2.960259 3.963247 2.404784 5.066837 21 O 4.331180 3.109635 4.290863 2.680996 6.088156 22 O 3.469168 5.601671 5.336105 4.171780 5.093694 23 O 3.337442 4.108207 4.378847 2.746331 5.387614 11 12 13 14 15 11 H 0.000000 12 H 2.484564 0.000000 13 H 2.591431 1.799531 0.000000 14 H 4.307199 4.929279 4.512752 0.000000 15 C 2.581525 2.892179 3.902035 3.746394 0.000000 16 C 3.674238 3.399801 4.286960 3.247291 1.398675 17 H 2.486752 3.637163 4.418081 3.849302 1.092087 18 H 4.409127 4.407301 5.063385 2.838411 2.232768 19 C 2.957380 2.405966 3.963522 5.066650 1.489342 20 C 4.458760 3.314824 4.564994 4.470251 2.324972 21 O 5.598246 4.164092 5.330942 5.096737 3.532793 22 O 3.106676 2.685344 4.292714 6.087682 2.504407 23 O 4.104254 2.742248 4.376345 5.388978 2.359449 16 17 18 19 20 16 C 0.000000 17 H 2.232748 0.000000 18 H 1.092089 2.711533 0.000000 19 C 2.325002 2.251975 3.354008 0.000000 20 C 1.489513 3.354288 2.252033 2.278707 0.000000 21 O 2.504408 4.541451 2.930275 3.406541 1.220162 22 O 3.532841 2.930388 4.541142 1.220143 3.406384 23 O 2.359512 3.351319 3.351064 1.410031 1.409861 21 22 23 21 O 0.000000 22 O 4.439015 0.000000 23 O 2.235258 2.235201 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 0.964996 0.763045 1.437761 2 6 0 1.387076 1.358625 0.140055 3 6 0 2.296787 0.699948 -0.667929 4 6 0 2.294678 -0.707384 -0.665301 5 6 0 1.382752 -1.360317 0.144867 6 6 0 0.962076 -0.758698 1.440254 7 1 0 1.221101 2.443324 0.034899 8 1 0 1.685143 1.131549 2.221681 9 1 0 -0.047311 1.150473 1.734960 10 1 0 2.883665 -1.256456 -1.414142 11 1 0 1.213502 -2.444894 0.043699 12 1 0 -0.051718 -1.141089 1.738505 13 1 0 1.680541 -1.127288 2.225741 14 1 0 2.887266 1.244440 -1.418933 15 6 0 -0.300007 -0.699966 -1.109031 16 6 0 -0.298875 0.698709 -1.109776 17 1 0 0.089475 -1.357110 -1.889491 18 1 0 0.090621 1.354422 -1.891435 19 6 0 -1.424899 -1.138722 -0.237107 20 6 0 -1.422797 1.139983 -0.237580 21 8 0 -1.879942 2.220741 0.096751 22 8 0 -1.884425 -2.218272 0.097793 23 8 0 -2.073509 0.001443 0.280112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168620 0.8819174 0.6763699 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5973114135 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509875209548E-01 A.U. after 11 cycles Convg = 0.8531D-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 -0.000011118 0.000022782 0.000013824 2 6 -0.001117388 -0.008154153 -0.004732938 3 6 -0.000016685 -0.000012718 0.000039948 4 6 -0.000021030 0.000003434 -0.000035510 5 6 -0.000622650 -0.009435002 0.000824305 6 6 -0.000045207 -0.000057822 -0.000038439 7 1 -0.000003051 -0.000001420 0.000001927 8 1 0.000002461 0.000002946 -0.000002264 9 1 0.000025630 0.000003324 -0.000024748 10 1 0.000006906 -0.000002547 0.000004298 11 1 -0.000006249 0.000003972 -0.000001125 12 1 0.000053164 0.000048242 0.000068313 13 1 0.000007073 0.000014542 0.000000864 14 1 0.000005911 -0.000001140 -0.000006394 15 6 0.000624367 0.009453680 -0.000810364 16 6 0.001179236 0.008209424 0.004712446 17 1 -0.000000551 0.000015805 -0.000006494 18 1 -0.000004084 -0.000009142 0.000011213 19 6 0.000037705 -0.000047233 -0.000051873 20 6 -0.000107662 -0.000015206 -0.000023518 21 8 0.000022240 -0.000029987 0.000021656 22 8 0.000001672 -0.000023878 -0.000012239 23 8 -0.000010689 0.000012095 0.000047113 ------------------------------------------------------------------- Cartesian Forces: Max 0.009453680 RMS 0.002289498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008948469 RMS 0.001067812 Search for a local minimum. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.72D-07 DEPred=-1.54D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 6.61D-03 DXMaxT set to 2.99D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00143 0.00462 0.00901 0.01176 0.01395 Eigenvalues --- 0.01862 0.02051 0.02120 0.02419 0.02483 Eigenvalues --- 0.02635 0.02667 0.02895 0.03190 0.03558 Eigenvalues --- 0.04128 0.04595 0.04651 0.05136 0.05730 Eigenvalues --- 0.06344 0.06943 0.07717 0.08938 0.09982 Eigenvalues --- 0.12064 0.12867 0.13854 0.14431 0.15189 Eigenvalues --- 0.15691 0.16010 0.16388 0.16669 0.19758 Eigenvalues --- 0.20399 0.21210 0.22053 0.29452 0.30187 Eigenvalues --- 0.31006 0.31554 0.31904 0.33571 0.33661 Eigenvalues --- 0.33693 0.33726 0.34161 0.34793 0.34936 Eigenvalues --- 0.35452 0.38965 0.39400 0.42550 0.45257 Eigenvalues --- 0.47285 0.53358 0.55937 0.61527 1.02013 Eigenvalues --- 1.583241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-5.31686326D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04996 -1.16738 -0.31469 0.54926 -0.11715 Iteration 1 RMS(Cart)= 0.00080095 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81367 -0.00009 0.00004 -0.00007 -0.00003 2.81364 R2 2.87569 0.00001 0.00001 0.00004 0.00005 2.87573 R3 2.12872 0.00000 0.00001 0.00002 0.00002 2.12874 R4 2.12390 0.00028 0.00002 0.00000 0.00002 2.12392 R5 2.61457 0.00005 -0.00003 0.00000 -0.00003 2.61454 R6 2.08314 0.00000 0.00002 -0.00002 0.00000 2.08314 R7 4.15740 0.00895 0.00000 0.00000 0.00000 4.15740 R8 2.65948 0.00000 0.00007 -0.00007 0.00000 2.65948 R9 2.07796 0.00000 0.00001 -0.00002 -0.00001 2.07796 R10 2.61459 0.00000 -0.00005 0.00000 -0.00005 2.61454 R11 2.07797 0.00000 0.00001 -0.00001 -0.00001 2.07796 R12 2.81369 -0.00016 0.00000 -0.00001 -0.00001 2.81368 R13 2.08315 0.00000 0.00001 -0.00001 0.00000 2.08315 R14 4.15740 0.00856 0.00000 0.00000 0.00000 4.15740 R15 2.12370 0.00044 0.00001 0.00005 0.00007 2.12377 R16 2.12881 -0.00001 -0.00004 0.00001 -0.00002 2.12878 R17 4.54438 0.00042 -0.00092 0.00023 -0.00069 4.54369 R18 5.46543 0.00077 -0.00036 0.00001 -0.00035 5.46507 R19 4.54662 0.00010 -0.00108 -0.00060 -0.00168 4.54494 R20 2.64311 -0.00005 -0.00006 0.00000 -0.00005 2.64306 R21 2.06374 0.00000 0.00001 -0.00002 0.00000 2.06374 R22 2.81445 -0.00033 0.00005 -0.00002 0.00004 2.81448 R23 2.06375 0.00000 0.00001 -0.00003 -0.00001 2.06374 R24 2.81477 -0.00019 -0.00006 -0.00011 -0.00017 2.81461 R25 2.30574 -0.00001 0.00001 0.00002 0.00003 2.30576 R26 2.66457 -0.00004 -0.00014 0.00000 -0.00014 2.66443 R27 2.30577 -0.00002 -0.00002 -0.00001 -0.00003 2.30574 R28 2.66425 0.00006 0.00023 -0.00005 0.00018 2.66443 A1 1.98447 -0.00001 0.00005 -0.00003 0.00003 1.98450 A2 1.86968 -0.00028 -0.00002 -0.00005 -0.00008 1.86960 A3 1.92614 0.00037 0.00024 -0.00004 0.00021 1.92634 A4 1.90415 0.00020 -0.00009 0.00006 -0.00003 1.90413 A5 1.92043 -0.00021 -0.00008 0.00006 -0.00002 1.92041 A6 1.85357 -0.00007 -0.00012 -0.00001 -0.00013 1.85344 A7 2.10011 -0.00005 0.00008 -0.00005 0.00003 2.10014 A8 2.01979 0.00003 -0.00001 -0.00001 -0.00002 2.01977 A9 2.10800 0.00001 -0.00002 0.00001 -0.00001 2.10799 A10 2.06462 0.00003 0.00001 0.00000 0.00000 2.06462 A11 2.11319 -0.00002 0.00003 -0.00004 -0.00001 2.11318 A12 2.09122 0.00000 -0.00003 0.00003 0.00000 2.09121 A13 2.06462 -0.00002 0.00001 -0.00001 0.00000 2.06462 A14 2.09123 0.00002 -0.00007 0.00005 -0.00002 2.09121 A15 2.11316 0.00000 0.00006 -0.00004 0.00002 2.11318 A16 2.10015 -0.00002 0.00004 -0.00004 0.00000 2.10015 A17 2.10803 0.00001 0.00004 -0.00003 0.00000 2.10803 A18 2.01973 0.00001 -0.00005 0.00004 0.00000 2.01973 A19 1.98460 0.00007 -0.00004 -0.00001 -0.00005 1.98454 A20 1.92030 -0.00035 -0.00002 0.00009 0.00007 1.92037 A21 1.90404 0.00020 -0.00005 0.00004 -0.00002 1.90402 A22 1.92653 0.00056 0.00003 -0.00003 -0.00001 1.92652 A23 1.86945 -0.00037 0.00003 0.00000 0.00003 1.86947 A24 1.85350 -0.00012 0.00006 -0.00008 -0.00002 1.85348 A25 1.87211 0.00147 -0.00002 -0.00016 -0.00019 1.87192 A26 1.33281 0.00171 -0.00009 0.00000 -0.00009 1.33271 A27 1.87194 0.00155 -0.00009 -0.00002 -0.00011 1.87183 A28 1.72438 -0.00008 0.00083 0.00012 0.00095 1.72532 A29 2.19103 0.00016 -0.00074 0.00001 -0.00073 2.19030 A30 2.21563 -0.00003 0.00008 -0.00003 0.00005 2.21568 A31 1.87080 0.00013 -0.00002 -0.00001 -0.00004 1.87076 A32 2.10655 -0.00006 -0.00006 0.00006 0.00000 2.10654 A33 2.21566 0.00002 0.00006 -0.00005 0.00001 2.21567 A34 1.87060 -0.00001 0.00006 0.00003 0.00009 1.87068 A35 2.10639 0.00003 0.00006 0.00004 0.00010 2.10649 A36 1.55950 -0.00009 -0.00081 -0.00038 -0.00119 1.55831 A37 1.53292 -0.00024 0.00085 0.00014 0.00099 1.53391 A38 2.35435 0.00008 -0.00009 0.00001 -0.00008 2.35427 A39 1.90072 -0.00009 0.00004 -0.00004 0.00001 1.90072 A40 2.02808 0.00001 0.00005 0.00003 0.00007 2.02815 A41 1.62083 0.00047 0.00039 0.00015 0.00054 1.62137 A42 1.55647 -0.00015 0.00066 -0.00001 0.00065 1.55712 A43 1.53711 -0.00028 -0.00142 -0.00023 -0.00166 1.53546 A44 2.35400 0.00014 0.00027 -0.00001 0.00027 2.35427 A45 1.90078 -0.00010 -0.00006 -0.00001 -0.00007 1.90072 A46 2.02835 -0.00004 -0.00021 0.00001 -0.00020 2.02815 A47 1.88178 0.00007 -0.00002 0.00003 0.00001 1.88179 D1 -0.54260 -0.00004 0.00055 -0.00022 0.00034 -0.54227 D2 2.94727 -0.00002 0.00040 -0.00006 0.00034 2.94761 D3 1.56245 0.00000 0.00046 -0.00019 0.00027 1.56271 D4 -1.23086 0.00003 0.00030 -0.00004 0.00027 -1.23059 D5 -2.71014 -0.00005 0.00043 -0.00026 0.00018 -2.70996 D6 0.77974 -0.00003 0.00028 -0.00010 0.00018 0.77992 D7 0.00070 0.00006 -0.00057 0.00010 -0.00047 0.00023 D8 -2.17042 -0.00045 -0.00056 0.00008 -0.00048 -2.17090 D9 2.08597 -0.00023 -0.00059 0.00011 -0.00048 2.08549 D10 -2.08486 0.00029 -0.00051 0.00014 -0.00037 -2.08523 D11 2.02720 -0.00022 -0.00050 0.00012 -0.00038 2.02682 D12 0.00041 0.00000 -0.00054 0.00015 -0.00039 0.00003 D13 2.17132 0.00038 -0.00027 0.00008 -0.00019 2.17113 D14 0.00019 -0.00013 -0.00026 0.00007 -0.00020 0.00000 D15 -2.02659 0.00009 -0.00030 0.00009 -0.00020 -2.02680 D16 0.75131 0.00064 -0.00091 -0.00005 -0.00095 0.75036 D17 -1.45262 0.00054 -0.00109 -0.00003 -0.00113 -1.45375 D18 2.77202 0.00045 -0.00088 -0.00013 -0.00101 2.77101 D19 0.56627 0.00000 -0.00016 0.00019 0.00003 0.56630 D20 -2.75571 0.00002 -0.00017 0.00014 -0.00003 -2.75574 D21 -2.94131 -0.00002 0.00001 0.00002 0.00003 -2.94128 D22 0.01990 -0.00001 0.00000 -0.00003 -0.00003 0.01987 D23 0.00030 0.00002 -0.00020 -0.00002 -0.00022 0.00008 D24 2.96375 0.00001 -0.00018 -0.00002 -0.00020 2.96354 D25 -2.96325 0.00001 -0.00020 0.00004 -0.00016 -2.96341 D26 0.00020 0.00000 -0.00018 0.00003 -0.00014 0.00006 D27 -0.56631 0.00000 0.00013 -0.00011 0.00003 -0.56628 D28 2.94126 -0.00002 0.00006 -0.00003 0.00004 2.94129 D29 2.75577 0.00001 0.00012 -0.00011 0.00002 2.75579 D30 -0.01985 -0.00001 0.00005 -0.00003 0.00003 -0.01983 D31 0.54160 -0.00003 0.00027 0.00006 0.00033 0.54193 D32 2.70936 0.00000 0.00024 0.00014 0.00038 2.70974 D33 -1.56323 -0.00007 0.00034 0.00002 0.00037 -1.56287 D34 -2.94825 -0.00001 0.00036 -0.00003 0.00032 -2.94793 D35 -0.78049 0.00002 0.00032 0.00005 0.00037 -0.78012 D36 1.23010 -0.00004 0.00043 -0.00007 0.00036 1.23046 D37 1.49049 -0.00035 -0.00028 0.00001 -0.00026 1.49023 D38 1.45597 -0.00024 -0.00096 -0.00010 -0.00106 1.45491 D39 -0.71379 -0.00059 -0.00023 -0.00001 -0.00024 -0.71403 D40 -0.74831 -0.00048 -0.00092 -0.00013 -0.00104 -0.74935 D41 -2.73439 -0.00036 -0.00031 0.00006 -0.00026 -2.73465 D42 -2.76891 -0.00025 -0.00100 -0.00006 -0.00106 -2.76997 D43 -0.06984 0.00028 0.00146 0.00008 0.00154 -0.06830 D44 -2.42418 0.00013 0.00114 0.00008 0.00122 -2.42296 D45 1.82979 0.00016 0.00134 0.00006 0.00139 1.83118 D46 -1.24754 0.00000 0.00070 0.00013 0.00084 -1.24670 D47 1.35463 0.00005 0.00113 0.00027 0.00140 1.35603 D48 2.42012 -0.00007 0.00115 0.00022 0.00138 2.42149 D49 -1.83413 -0.00005 0.00121 0.00026 0.00147 -1.83265 D50 2.59257 0.00012 -0.00047 0.00001 -0.00047 2.59210 D51 -0.99797 0.00023 -0.00005 0.00007 0.00001 -0.99796 D52 0.00133 -0.00002 -0.00055 -0.00015 -0.00070 0.00063 D53 2.69397 0.00009 -0.00013 -0.00009 -0.00022 2.69375 D54 -2.69212 -0.00012 -0.00054 -0.00019 -0.00073 -2.69284 D55 0.00052 -0.00001 -0.00011 -0.00013 -0.00024 0.00028 D56 3.12220 0.00000 -0.00004 0.00022 0.00018 3.12239 D57 -0.00849 0.00012 0.00002 0.00014 0.00016 -0.00833 D58 0.39509 -0.00010 -0.00007 0.00021 0.00015 0.39524 D59 -2.73561 0.00003 -0.00001 0.00014 0.00012 -2.73548 D60 1.55992 -0.00025 -0.00120 -0.00012 -0.00132 1.55859 D61 -3.12285 0.00002 0.00014 0.00001 0.00016 -3.12269 D62 0.00761 -0.00010 0.00017 0.00008 0.00025 0.00786 D63 -1.99684 -0.00015 -0.00081 -0.00010 -0.00091 -1.99775 D64 -0.39642 0.00012 0.00053 0.00004 0.00057 -0.39585 D65 2.73404 0.00000 0.00057 0.00010 0.00067 2.73471 D66 1.62388 0.00013 0.00062 0.00020 0.00082 1.62469 D67 0.01322 -0.00019 0.00009 -0.00010 0.00000 0.01322 D68 -3.11977 -0.00009 0.00014 -0.00016 -0.00002 -3.11979 D69 -1.62506 -0.00022 -0.00009 -0.00006 -0.00015 -1.62521 D70 -0.01290 0.00018 -0.00016 0.00001 -0.00015 -0.01305 D71 3.11990 0.00008 -0.00013 0.00006 -0.00007 3.11983 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002743 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-9.623624D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626783 -1.376719 -1.169731 2 6 0 -0.662962 -0.721130 -1.521335 3 6 0 -1.813740 -1.018565 -0.813190 4 6 0 -1.693464 -1.334167 0.553018 5 6 0 -0.430600 -1.330768 1.118164 6 6 0 0.756902 -1.717770 0.307613 7 1 0 -0.719520 -0.288722 -2.533758 8 1 0 0.692295 -2.325095 -1.774096 9 1 0 1.492076 -0.737386 -1.494914 10 1 0 -2.594898 -1.409337 1.178245 11 1 0 -0.301731 -1.384838 2.211625 12 1 0 1.687975 -1.251018 0.729847 13 1 0 0.885471 -2.831380 0.418763 14 1 0 -2.808626 -0.848451 -1.249539 15 6 0 -0.282572 0.856198 0.930355 16 6 0 -0.401446 1.169681 -0.427515 17 1 0 -1.063820 0.923542 1.690466 18 1 0 -1.294134 1.531808 -0.941923 19 6 0 1.151233 1.023807 1.296831 20 6 0 0.957721 1.534185 -0.915560 21 8 0 1.419951 1.897908 -1.984578 22 8 0 1.796912 0.903740 2.325163 23 8 0 1.871401 1.423949 0.152618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488913 0.000000 3 C 2.492297 1.383556 0.000000 4 C 2.890194 2.395974 1.407336 0.000000 5 C 2.520840 2.718935 2.395970 1.383556 0.000000 6 C 1.521773 2.520785 2.890205 2.492322 1.488934 7 H 2.203824 1.102351 2.165720 3.401428 3.808657 8 H 1.126483 2.115020 2.985058 3.476959 3.258028 9 H 1.123932 2.155261 3.387067 3.833776 3.298024 10 H 3.986638 3.390241 2.174562 1.099610 2.166557 11 H 3.506532 3.808672 3.401445 2.165748 1.102355 12 H 2.179525 3.297804 3.833668 3.387080 2.155345 13 H 2.169394 3.258033 3.477032 2.985060 2.114957 14 H 3.476704 2.166555 1.099608 2.174561 3.390229 15 C 3.197374 2.939973 2.983145 2.632621 2.200001 16 C 2.844695 2.200000 2.632819 2.983288 2.939765 17 H 4.041047 3.630606 3.256140 2.605281 2.410479 18 H 3.493042 2.410358 2.605947 3.257011 3.630976 19 C 3.481595 3.778646 4.173072 3.769031 2.842207 20 C 2.940661 2.842538 3.769351 4.172882 3.777754 21 O 3.466450 3.378236 4.509403 5.155488 4.845193 22 O 4.334049 4.846311 5.155708 4.509041 3.378119 23 O 3.337878 3.718398 4.525365 4.525018 3.717520 6 7 8 9 10 6 C 0.000000 7 H 3.506479 0.000000 8 H 2.169454 2.591742 0.000000 9 H 2.179619 2.484281 1.799558 0.000000 10 H 3.476736 4.307178 4.512268 4.929569 0.000000 11 H 2.203816 4.888218 4.214041 4.168377 2.515371 12 H 1.123849 4.168114 2.900819 2.291672 4.309191 13 H 1.126504 4.214083 2.258821 2.900852 3.835621 14 H 3.986656 2.515329 3.835634 4.309127 2.500881 15 C 2.844929 3.674485 4.287778 3.401590 3.246683 16 C 3.196804 2.581544 3.901667 2.891655 3.747136 17 H 3.493399 4.408196 5.063671 4.408847 2.837058 18 H 4.040773 2.485648 4.417477 3.635657 3.851939 19 C 2.941138 4.460478 4.566876 3.318405 4.468529 20 C 3.480186 2.958833 3.962521 2.404417 5.066502 21 O 4.332078 3.108100 4.290400 2.681370 6.087720 22 O 3.467628 5.600313 5.333805 4.168838 5.094482 23 O 3.337144 4.106426 4.376968 2.744016 5.387694 11 12 13 14 15 11 H 0.000000 12 H 2.484452 0.000000 13 H 2.591580 1.799536 0.000000 14 H 4.307190 4.929447 4.512382 0.000000 15 C 2.581523 2.891992 3.901831 3.746826 0.000000 16 C 3.674312 3.400728 4.287287 3.247013 1.398647 17 H 2.486163 3.636465 4.417738 3.850706 1.092086 18 H 4.408690 4.408164 5.063551 2.837947 2.232740 19 C 2.957959 2.405076 3.962840 5.066540 1.489361 20 C 4.459394 3.316322 4.565501 4.469213 2.324950 21 O 5.598993 4.166015 5.331780 5.095452 3.532786 22 O 3.107215 2.683260 4.291411 6.087663 2.504397 23 O 4.105033 2.742679 4.376154 5.388182 2.359411 16 17 18 19 20 16 C 0.000000 17 H 2.232748 0.000000 18 H 1.092082 2.711550 0.000000 19 C 2.324964 2.251990 3.354087 0.000000 20 C 1.489425 3.354233 2.252010 2.278729 0.000000 21 O 2.504446 4.541415 2.930429 3.406450 1.220144 22 O 3.532809 2.930362 4.541243 1.220158 3.406462 23 O 2.359458 3.351254 3.351159 1.409957 1.409954 21 22 23 21 O 0.000000 22 O 4.438957 0.000000 23 O 2.235185 2.235199 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 0.963439 0.761690 1.438484 2 6 0 1.385514 1.359106 0.141637 3 6 0 2.296155 0.702203 -0.666719 4 6 0 2.295332 -0.705132 -0.665729 5 6 0 1.383857 -1.359827 0.143476 6 6 0 0.962345 -0.760082 1.439453 7 1 0 1.218584 2.443770 0.037645 8 1 0 1.682800 1.130248 2.223117 9 1 0 -0.049431 1.147594 1.735796 10 1 0 2.884989 -1.252776 -1.415084 11 1 0 1.215641 -2.444446 0.041038 12 1 0 -0.051018 -1.144077 1.737244 13 1 0 1.681193 -1.128572 2.224619 14 1 0 2.886408 1.248104 -1.416873 15 6 0 -0.299601 -0.699616 -1.109558 16 6 0 -0.299090 0.699030 -1.109925 17 1 0 0.089932 -1.356420 -1.890279 18 1 0 0.090434 1.355129 -1.891237 19 6 0 -1.424052 -1.139063 -0.237382 20 6 0 -1.423052 1.139665 -0.237608 21 8 0 -1.880882 2.220008 0.097058 22 8 0 -1.882866 -2.218948 0.097467 23 8 0 -2.073080 0.000640 0.280130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168619 0.8821188 0.6764955 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6132074544 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509877369414E-01 A.U. after 11 cycles Convg = 0.6247D-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 0.000013481 -0.000009567 0.000023043 2 6 -0.001117375 -0.008153713 -0.004750008 3 6 -0.000027443 -0.000008434 0.000037929 4 6 -0.000035619 0.000004508 -0.000033423 5 6 -0.000605732 -0.009444503 0.000838166 6 6 -0.000035287 -0.000046245 -0.000052222 7 1 -0.000002501 0.000002526 -0.000000135 8 1 0.000001462 0.000001073 0.000001549 9 1 0.000008800 0.000008660 -0.000021281 10 1 0.000005111 -0.000004053 0.000006030 11 1 -0.000005867 0.000003451 -0.000000608 12 1 0.000039117 0.000030140 0.000050718 13 1 0.000007341 0.000007848 0.000002522 14 1 0.000002366 -0.000000571 -0.000007722 15 6 0.000622037 0.009456876 -0.000783922 16 6 0.001144950 0.008200228 0.004697050 17 1 -0.000004326 0.000012519 -0.000010091 18 1 -0.000006793 -0.000006978 0.000008900 19 6 0.000022258 -0.000036221 -0.000007246 20 6 -0.000026485 -0.000010075 0.000030157 21 8 0.000012118 -0.000019582 -0.000015080 22 8 -0.000001401 -0.000017637 -0.000022126 23 8 -0.000010212 0.000029750 0.000007799 ------------------------------------------------------------------- Cartesian Forces: Max 0.009456876 RMS 0.002289349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008952676 RMS 0.001068435 Search for a local minimum. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -2.16D-07 DEPred=-9.62D-08 R= 2.24D+00 Trust test= 2.24D+00 RLast= 6.20D-03 DXMaxT set to 2.99D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00138 0.00448 0.00941 0.01176 0.01372 Eigenvalues --- 0.01863 0.02059 0.02117 0.02412 0.02479 Eigenvalues --- 0.02572 0.02711 0.02777 0.02914 0.03404 Eigenvalues --- 0.03854 0.04133 0.04587 0.05179 0.05710 Eigenvalues --- 0.06307 0.06828 0.07700 0.08496 0.09629 Eigenvalues --- 0.12455 0.12951 0.13263 0.14422 0.15020 Eigenvalues --- 0.15680 0.15819 0.16131 0.17122 0.19755 Eigenvalues --- 0.20385 0.20977 0.22005 0.29562 0.30122 Eigenvalues --- 0.31005 0.31513 0.31982 0.33562 0.33655 Eigenvalues --- 0.33696 0.33723 0.34200 0.34860 0.35005 Eigenvalues --- 0.35634 0.37728 0.40208 0.42290 0.43102 Eigenvalues --- 0.47194 0.53388 0.56120 0.62175 1.02543 Eigenvalues --- 1.581981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.29743348D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03577 -1.10387 -0.67141 0.97717 -0.23766 Iteration 1 RMS(Cart)= 0.00049338 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81364 -0.00007 0.00003 0.00003 0.00006 2.81370 R2 2.87573 -0.00001 0.00003 -0.00006 -0.00003 2.87571 R3 2.12874 0.00000 0.00003 -0.00002 0.00001 2.12875 R4 2.12392 0.00029 0.00005 0.00000 0.00005 2.12397 R5 2.61454 0.00006 0.00008 0.00000 0.00007 2.61462 R6 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 R7 4.15740 0.00895 0.00000 0.00000 0.00000 4.15740 R8 2.65948 0.00001 -0.00008 0.00002 -0.00006 2.65942 R9 2.07796 0.00000 -0.00001 0.00001 0.00000 2.07796 R10 2.61454 0.00003 0.00005 0.00002 0.00007 2.61462 R11 2.07796 0.00000 -0.00001 0.00000 0.00000 2.07796 R12 2.81368 -0.00015 -0.00001 0.00002 0.00001 2.81369 R13 2.08315 0.00000 -0.00001 0.00000 -0.00001 2.08314 R14 4.15740 0.00857 0.00000 0.00000 0.00000 4.15740 R15 2.12377 0.00043 0.00013 0.00004 0.00017 2.12394 R16 2.12878 -0.00001 -0.00002 -0.00001 -0.00003 2.12875 R17 4.54369 0.00042 -0.00009 -0.00025 -0.00034 4.54335 R18 5.46507 0.00077 0.00031 -0.00009 0.00021 5.46529 R19 4.54494 0.00012 -0.00055 -0.00046 -0.00101 4.54393 R20 2.64306 -0.00003 0.00003 0.00002 0.00005 2.64311 R21 2.06374 0.00000 -0.00001 -0.00001 -0.00001 2.06373 R22 2.81448 -0.00032 -0.00001 0.00006 0.00004 2.81453 R23 2.06374 0.00000 -0.00002 0.00001 -0.00001 2.06373 R24 2.81461 -0.00015 -0.00022 0.00009 -0.00012 2.81448 R25 2.30576 -0.00002 0.00002 -0.00002 -0.00001 2.30576 R26 2.66443 0.00000 -0.00010 0.00003 -0.00007 2.66436 R27 2.30574 0.00001 -0.00001 0.00002 0.00001 2.30575 R28 2.66443 0.00003 0.00011 -0.00001 0.00010 2.66452 A1 1.98450 -0.00001 0.00000 0.00002 0.00001 1.98451 A2 1.86960 -0.00028 -0.00006 0.00001 -0.00004 1.86956 A3 1.92634 0.00037 0.00010 -0.00003 0.00007 1.92641 A4 1.90413 0.00020 -0.00002 -0.00003 -0.00005 1.90407 A5 1.92041 -0.00021 0.00007 0.00002 0.00010 1.92051 A6 1.85344 -0.00007 -0.00011 0.00001 -0.00009 1.85335 A7 2.10014 -0.00005 -0.00002 0.00000 -0.00001 2.10013 A8 2.01977 0.00003 0.00004 -0.00001 0.00003 2.01980 A9 2.10799 0.00001 -0.00001 -0.00001 -0.00002 2.10797 A10 2.06462 0.00002 0.00000 -0.00001 -0.00001 2.06461 A11 2.11318 -0.00002 -0.00008 0.00001 -0.00007 2.11311 A12 2.09121 0.00000 0.00008 0.00001 0.00009 2.09131 A13 2.06462 -0.00002 0.00000 -0.00001 -0.00001 2.06461 A14 2.09121 0.00002 0.00009 0.00000 0.00009 2.09130 A15 2.11318 0.00000 -0.00007 0.00000 -0.00007 2.11311 A16 2.10015 -0.00002 -0.00004 0.00001 -0.00004 2.10011 A17 2.10803 0.00001 -0.00006 0.00001 -0.00005 2.10798 A18 2.01973 0.00001 0.00008 -0.00001 0.00007 2.01980 A19 1.98454 0.00007 -0.00003 0.00000 -0.00003 1.98452 A20 1.92037 -0.00034 0.00011 0.00000 0.00012 1.92049 A21 1.90402 0.00020 0.00004 0.00000 0.00004 1.90407 A22 1.92652 0.00055 -0.00010 -0.00002 -0.00012 1.92640 A23 1.86947 -0.00037 0.00008 0.00001 0.00009 1.86956 A24 1.85348 -0.00012 -0.00011 0.00000 -0.00011 1.85338 A25 1.87192 0.00149 -0.00025 0.00003 -0.00023 1.87170 A26 1.33271 0.00171 -0.00012 0.00003 -0.00009 1.33262 A27 1.87183 0.00155 -0.00020 0.00005 -0.00015 1.87167 A28 1.72532 -0.00008 0.00058 -0.00003 0.00056 1.72588 A29 2.19030 0.00016 -0.00024 0.00002 -0.00022 2.19007 A30 2.21568 -0.00003 -0.00014 0.00003 -0.00011 2.21556 A31 1.87076 0.00012 -0.00004 0.00000 -0.00004 1.87072 A32 2.10654 -0.00005 0.00009 0.00002 0.00012 2.10666 A33 2.21567 0.00002 -0.00011 0.00001 -0.00011 2.21556 A34 1.87068 -0.00001 0.00008 -0.00003 0.00005 1.87073 A35 2.10649 0.00003 0.00019 0.00003 0.00022 2.10671 A36 1.55831 -0.00008 -0.00097 -0.00014 -0.00111 1.55720 A37 1.53391 -0.00024 0.00079 0.00001 0.00079 1.53471 A38 2.35427 0.00008 -0.00005 0.00003 -0.00002 2.35425 A39 1.90072 -0.00009 -0.00002 0.00002 0.00000 1.90073 A40 2.02815 0.00001 0.00007 -0.00005 0.00002 2.02817 A41 1.62137 0.00045 0.00042 0.00006 0.00048 1.62185 A42 1.55712 -0.00015 -0.00003 -0.00014 -0.00017 1.55696 A43 1.53546 -0.00027 -0.00081 0.00009 -0.00072 1.53473 A44 2.35427 0.00012 0.00022 -0.00007 0.00015 2.35442 A45 1.90072 -0.00009 -0.00005 0.00003 -0.00002 1.90070 A46 2.02815 -0.00002 -0.00017 0.00004 -0.00013 2.02803 A47 1.88179 0.00007 0.00003 -0.00001 0.00002 1.88181 D1 -0.54227 -0.00004 0.00017 -0.00002 0.00015 -0.54212 D2 2.94761 -0.00002 0.00015 0.00002 0.00017 2.94778 D3 1.56271 0.00001 0.00010 -0.00004 0.00006 1.56277 D4 -1.23059 0.00002 0.00008 0.00000 0.00008 -1.23051 D5 -2.70996 -0.00004 -0.00001 -0.00003 -0.00004 -2.71000 D6 0.77992 -0.00002 -0.00003 0.00001 -0.00002 0.77990 D7 0.00023 0.00007 -0.00036 0.00005 -0.00031 -0.00008 D8 -2.17090 -0.00045 -0.00029 0.00007 -0.00023 -2.17113 D9 2.08549 -0.00022 -0.00025 0.00006 -0.00019 2.08530 D10 -2.08523 0.00029 -0.00027 0.00004 -0.00023 -2.08546 D11 2.02682 -0.00022 -0.00021 0.00006 -0.00014 2.02668 D12 0.00003 0.00000 -0.00016 0.00006 -0.00010 -0.00007 D13 2.17113 0.00038 -0.00017 0.00003 -0.00014 2.17099 D14 0.00000 -0.00013 -0.00011 0.00006 -0.00005 -0.00006 D15 -2.02680 0.00009 -0.00006 0.00005 -0.00001 -2.02681 D16 0.75036 0.00064 -0.00058 0.00009 -0.00049 0.74987 D17 -1.45375 0.00054 -0.00071 0.00008 -0.00063 -1.45438 D18 2.77101 0.00046 -0.00066 0.00010 -0.00056 2.77045 D19 0.56630 0.00000 0.00011 -0.00004 0.00007 0.56636 D20 -2.75574 0.00001 0.00007 0.00005 0.00013 -2.75562 D21 -2.94128 -0.00002 0.00014 -0.00008 0.00005 -2.94123 D22 0.01987 0.00000 0.00010 0.00001 0.00011 0.01998 D23 0.00008 0.00002 -0.00015 0.00005 -0.00010 -0.00002 D24 2.96354 0.00001 -0.00009 0.00004 -0.00005 2.96349 D25 -2.96341 0.00001 -0.00010 -0.00004 -0.00014 -2.96355 D26 0.00006 0.00000 -0.00004 -0.00005 -0.00009 -0.00003 D27 -0.56628 0.00000 -0.00008 -0.00001 -0.00009 -0.56637 D28 2.94129 -0.00002 -0.00003 -0.00003 -0.00006 2.94124 D29 2.75579 0.00001 -0.00016 -0.00001 -0.00017 2.75562 D30 -0.01983 -0.00001 -0.00011 -0.00002 -0.00013 -0.01996 D31 0.54193 -0.00003 0.00034 -0.00004 0.00030 0.54223 D32 2.70974 0.00000 0.00039 -0.00005 0.00035 2.71009 D33 -1.56287 -0.00007 0.00025 -0.00005 0.00021 -1.56266 D34 -2.94793 -0.00001 0.00026 -0.00002 0.00025 -2.94768 D35 -0.78012 0.00002 0.00032 -0.00003 0.00029 -0.77982 D36 1.23046 -0.00005 0.00018 -0.00003 0.00015 1.23061 D37 1.49023 -0.00035 -0.00016 0.00000 -0.00016 1.49007 D38 1.45491 -0.00024 -0.00069 0.00003 -0.00066 1.45425 D39 -0.71403 -0.00059 -0.00013 0.00001 -0.00012 -0.71416 D40 -0.74935 -0.00048 -0.00067 0.00004 -0.00062 -0.74998 D41 -2.73465 -0.00036 -0.00011 0.00001 -0.00011 -2.73475 D42 -2.76997 -0.00025 -0.00065 0.00004 -0.00061 -2.77058 D43 -0.06830 0.00027 0.00088 -0.00013 0.00075 -0.06755 D44 -2.42296 0.00014 0.00065 -0.00006 0.00059 -2.42237 D45 1.83118 0.00015 0.00079 -0.00010 0.00069 1.83187 D46 -1.24670 -0.00001 0.00058 -0.00005 0.00053 -1.24617 D47 1.35603 0.00005 0.00092 -0.00001 0.00090 1.35693 D48 2.42149 -0.00007 0.00091 -0.00003 0.00088 2.42237 D49 -1.83265 -0.00005 0.00100 -0.00008 0.00092 -1.83173 D50 2.59210 0.00012 -0.00039 0.00009 -0.00030 2.59180 D51 -0.99796 0.00023 0.00003 0.00013 0.00016 -0.99780 D52 0.00063 -0.00002 -0.00070 0.00006 -0.00063 -0.00001 D53 2.69375 0.00009 -0.00028 0.00010 -0.00018 2.69358 D54 -2.69284 -0.00012 -0.00054 -0.00006 -0.00059 -2.69344 D55 0.00028 -0.00001 -0.00012 -0.00002 -0.00014 0.00014 D56 3.12239 0.00000 0.00038 0.00016 0.00053 3.12292 D57 -0.00833 0.00012 0.00028 0.00012 0.00041 -0.00793 D58 0.39524 -0.00010 0.00060 0.00004 0.00064 0.39588 D59 -2.73548 0.00003 0.00050 0.00001 0.00051 -2.73497 D60 1.55859 -0.00024 -0.00081 0.00003 -0.00078 1.55782 D61 -3.12269 0.00002 -0.00041 -0.00011 -0.00052 -3.12322 D62 0.00786 -0.00011 -0.00009 -0.00009 -0.00018 0.00768 D63 -1.99775 -0.00014 -0.00051 0.00006 -0.00045 -1.99820 D64 -0.39585 0.00012 -0.00011 -0.00008 -0.00020 -0.39605 D65 2.73471 -0.00001 0.00021 -0.00006 0.00015 2.73485 D66 1.62469 0.00012 0.00029 -0.00005 0.00023 1.62493 D67 0.01322 -0.00018 -0.00034 -0.00018 -0.00051 0.01270 D68 -3.11979 -0.00009 -0.00041 -0.00021 -0.00062 -3.12040 D69 -1.62521 -0.00021 0.00009 0.00007 0.00017 -1.62504 D70 -0.01305 0.00018 0.00026 0.00017 0.00043 -0.01262 D71 3.11983 0.00008 0.00052 0.00018 0.00070 3.12054 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-4.551590D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627104 -1.376475 -1.169388 2 6 0 -0.662625 -0.720924 -1.521249 3 6 0 -1.813571 -1.018498 -0.813358 4 6 0 -1.693569 -1.334105 0.552841 5 6 0 -0.430778 -1.330703 1.118246 6 6 0 0.756839 -1.717815 0.307909 7 1 0 -0.719013 -0.288455 -2.533656 8 1 0 0.692798 -2.324764 -1.773876 9 1 0 1.492500 -0.737123 -1.494347 10 1 0 -2.595077 -1.409356 1.177949 11 1 0 -0.302174 -1.384728 2.211736 12 1 0 1.687918 -1.251270 0.730599 13 1 0 0.885290 -2.831434 0.418924 14 1 0 -2.808339 -0.848502 -1.250024 15 6 0 -0.282533 0.856252 0.930476 16 6 0 -0.401862 1.169936 -0.427334 17 1 0 -1.063514 0.923831 1.690830 18 1 0 -1.294838 1.531914 -0.941336 19 6 0 1.151509 1.023379 1.296338 20 6 0 0.957103 1.534242 -0.915890 21 8 0 1.419192 1.897590 -1.985103 22 8 0 1.797665 0.902550 2.324278 23 8 0 1.871184 1.423931 0.152005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488944 0.000000 3 C 2.492348 1.383595 0.000000 4 C 2.890224 2.395972 1.407305 0.000000 5 C 2.520809 2.718917 2.395972 1.383595 0.000000 6 C 1.521759 2.520811 2.890207 2.492334 1.488938 7 H 2.203870 1.102351 2.165743 3.401412 3.808641 8 H 1.126487 2.115016 2.985098 3.477034 3.258059 9 H 1.123957 2.155354 3.387186 3.833850 3.298026 10 H 3.986668 3.390276 2.174586 1.099608 2.166550 11 H 3.506512 3.808639 3.401417 2.165751 1.102352 12 H 2.179668 3.298051 3.833851 3.387170 2.155332 13 H 2.169400 3.258000 3.476939 2.985037 2.115014 14 H 3.476712 2.166547 1.099608 2.174591 3.390282 15 C 3.197176 2.939882 2.983240 2.632735 2.200001 16 C 2.844929 2.200000 2.632714 2.983198 2.939871 17 H 4.041095 3.630893 3.256715 2.605814 2.410628 18 H 3.493508 2.410658 2.605776 3.256627 3.630847 19 C 3.480533 3.777893 4.172743 3.768951 2.842016 20 C 2.940312 2.841787 3.768770 4.172607 3.777807 21 O 3.465876 3.377239 4.508582 5.155026 4.845104 22 O 4.332421 4.845283 5.155212 4.508806 3.377557 23 O 3.337078 3.717576 4.524910 4.524920 3.717614 6 7 8 9 10 6 C 0.000000 7 H 3.506522 0.000000 8 H 2.169405 2.591723 0.000000 9 H 2.179697 2.484403 1.799518 0.000000 10 H 3.476702 4.307208 4.512356 4.929640 0.000000 11 H 2.203864 4.888181 4.214112 4.168369 2.515298 12 H 1.123939 4.168416 2.900871 2.291925 4.309195 13 H 1.126486 4.214054 2.258791 2.900939 3.835541 14 H 3.986647 2.515282 3.835587 4.309213 2.501018 15 C 2.844944 3.674381 4.287616 3.401375 3.246857 16 C 3.197229 2.581488 3.901843 2.892058 3.746981 17 H 3.493487 4.408469 5.063812 4.408779 2.837692 18 H 4.041130 2.486122 4.417894 3.636428 3.851371 19 C 2.940562 4.459665 4.565818 3.317162 4.468683 20 C 3.480469 2.957829 3.962060 2.404238 5.066252 21 O 4.332178 3.106707 4.289585 2.681031 6.087293 22 O 3.466320 5.599257 5.332087 4.166959 5.094621 23 O 3.337160 4.105382 4.376108 2.742996 5.387723 11 12 13 14 15 11 H 0.000000 12 H 2.484360 0.000000 13 H 2.591758 1.799520 0.000000 14 H 4.307225 4.929647 4.512239 0.000000 15 C 2.581473 2.892106 3.901861 3.747060 0.000000 16 C 3.674362 3.401503 4.287642 3.246851 1.398672 17 H 2.486046 3.636411 4.417873 3.851520 1.092079 18 H 4.408406 4.408890 5.063800 2.837667 2.232703 19 C 2.958062 2.404542 3.962363 5.066389 1.489384 20 C 4.459620 3.317242 4.565743 4.468519 2.324959 21 O 5.599122 4.166841 5.331797 5.094446 3.532825 22 O 3.107029 2.681566 4.290157 6.087453 2.504406 23 O 4.105428 2.743183 4.376227 5.387724 2.359401 16 17 18 19 20 16 C 0.000000 17 H 2.232705 0.000000 18 H 1.092077 2.711379 0.000000 19 C 2.324970 2.252079 3.354163 0.000000 20 C 1.489359 3.354174 2.252086 2.278755 0.000000 21 O 2.504468 4.541422 2.930721 3.406427 1.220149 22 O 3.532815 2.930538 4.541355 1.220155 3.406504 23 O 2.359425 3.351199 3.351231 1.409919 1.410004 21 22 23 21 O 0.000000 22 O 4.438930 0.000000 23 O 2.235146 2.235176 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 0.962408 0.760923 1.438934 2 6 0 1.384481 1.359375 0.142530 3 6 0 2.295735 0.703452 -0.665997 4 6 0 2.295646 -0.703854 -0.665893 5 6 0 1.384328 -1.359542 0.142751 6 6 0 0.962379 -0.760836 1.439073 7 1 0 1.216984 2.444009 0.039128 8 1 0 1.681343 1.129500 2.223953 9 1 0 -0.050763 1.146066 1.736308 10 1 0 2.885743 -1.250799 -1.415409 11 1 0 1.216689 -2.444172 0.039529 12 1 0 -0.050780 -1.145859 1.736571 13 1 0 1.681360 -1.129292 2.224107 14 1 0 2.885924 1.250219 -1.415571 15 6 0 -0.299351 -0.699432 -1.110039 16 6 0 -0.299231 0.699240 -1.110200 17 1 0 0.090170 -1.355909 -1.891031 18 1 0 0.090406 1.355470 -1.891340 19 6 0 -1.423492 -1.139273 -0.237623 20 6 0 -1.423150 1.139482 -0.237741 21 8 0 -1.881056 2.219600 0.097566 22 8 0 -1.881651 -2.219330 0.097556 23 8 0 -2.072992 0.000176 0.279752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168199 0.8823040 0.6766207 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6251180989 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509878590883E-01 A.U. after 11 cycles Convg = 0.3793D-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 0.000004734 -0.000008444 0.000004179 2 6 -0.001121131 -0.008156371 -0.004725796 3 6 -0.000004517 -0.000004800 0.000008722 4 6 -0.000007524 0.000001111 -0.000008437 5 6 -0.000635463 -0.009433540 0.000818991 6 6 0.000002310 -0.000004550 -0.000015619 7 1 0.000000711 0.000000504 0.000000574 8 1 -0.000000793 0.000000002 -0.000000673 9 1 -0.000007288 0.000004504 -0.000007786 10 1 0.000001273 -0.000001202 0.000001425 11 1 -0.000000716 0.000000627 -0.000000952 12 1 0.000002765 0.000006715 0.000016111 13 1 -0.000000017 -0.000000686 0.000001654 14 1 0.000000868 0.000000284 -0.000001221 15 6 0.000638616 0.009444838 -0.000799201 16 6 0.001125809 0.008159144 0.004708841 17 1 -0.000000824 0.000002520 -0.000003741 18 1 0.000000715 0.000000893 0.000002689 19 6 -0.000016041 -0.000013149 -0.000003068 20 6 0.000027817 -0.000000728 0.000035233 21 8 -0.000005651 -0.000008710 -0.000009245 22 8 0.000007715 -0.000011455 -0.000001998 23 8 -0.000013367 0.000022489 -0.000020682 ------------------------------------------------------------------- Cartesian Forces: Max 0.009444838 RMS 0.002285593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008940955 RMS 0.001066718 Search for a local minimum. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.22D-07 DEPred=-4.55D-08 R= 2.68D+00 Trust test= 2.68D+00 RLast= 4.06D-03 DXMaxT set to 2.99D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00144 0.00465 0.00907 0.01153 0.01384 Eigenvalues --- 0.01734 0.01871 0.02107 0.02191 0.02433 Eigenvalues --- 0.02490 0.02645 0.02699 0.02946 0.03262 Eigenvalues --- 0.03761 0.04162 0.04589 0.05265 0.05690 Eigenvalues --- 0.06253 0.06703 0.07702 0.07807 0.09429 Eigenvalues --- 0.11676 0.12904 0.13931 0.14444 0.14960 Eigenvalues --- 0.15681 0.15720 0.16189 0.17223 0.19917 Eigenvalues --- 0.20434 0.20959 0.22001 0.29441 0.30140 Eigenvalues --- 0.31031 0.31537 0.31992 0.33449 0.33645 Eigenvalues --- 0.33678 0.33711 0.33908 0.34829 0.34996 Eigenvalues --- 0.35133 0.37854 0.40703 0.42312 0.43561 Eigenvalues --- 0.47128 0.53388 0.56156 0.60906 1.02572 Eigenvalues --- 1.585841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.25719494D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58160 -0.75371 -0.12028 0.52568 -0.23329 Iteration 1 RMS(Cart)= 0.00011451 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81370 -0.00009 0.00001 0.00001 0.00001 2.81371 R2 2.87571 -0.00001 -0.00003 0.00001 -0.00002 2.87569 R3 2.12875 0.00000 -0.00001 0.00001 0.00000 2.12875 R4 2.12397 0.00028 0.00001 0.00000 0.00001 2.12398 R5 2.61462 0.00004 0.00003 0.00000 0.00003 2.61465 R6 2.08314 0.00000 -0.00001 0.00000 0.00000 2.08314 R7 4.15740 0.00894 0.00000 0.00000 0.00000 4.15740 R8 2.65942 0.00002 -0.00004 0.00000 -0.00003 2.65939 R9 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 R10 2.61462 0.00000 0.00005 -0.00002 0.00003 2.61465 R11 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 R12 2.81369 -0.00016 0.00000 0.00001 0.00002 2.81370 R13 2.08314 0.00000 0.00000 0.00000 -0.00001 2.08314 R14 4.15740 0.00855 0.00000 0.00000 0.00000 4.15740 R15 2.12394 0.00039 0.00008 -0.00002 0.00005 2.12399 R16 2.12875 0.00000 -0.00001 0.00000 0.00000 2.12875 R17 4.54335 0.00043 0.00002 0.00007 0.00009 4.54344 R18 5.46529 0.00076 0.00018 -0.00007 0.00010 5.46539 R19 4.54393 0.00014 -0.00019 -0.00012 -0.00031 4.54361 R20 2.64311 -0.00004 0.00004 -0.00002 0.00002 2.64313 R21 2.06373 0.00000 -0.00001 0.00000 -0.00001 2.06372 R22 2.81453 -0.00033 0.00002 -0.00004 -0.00002 2.81451 R23 2.06373 0.00000 0.00000 -0.00001 -0.00001 2.06372 R24 2.81448 -0.00013 -0.00001 -0.00001 -0.00003 2.81446 R25 2.30576 0.00000 -0.00001 0.00001 0.00000 2.30576 R26 2.66436 0.00002 0.00001 0.00001 0.00002 2.66438 R27 2.30575 0.00000 0.00001 0.00000 0.00001 2.30576 R28 2.66452 0.00001 -0.00002 -0.00004 -0.00006 2.66446 A1 1.98451 -0.00001 0.00000 -0.00001 -0.00001 1.98450 A2 1.86956 -0.00028 -0.00001 0.00000 -0.00001 1.86955 A3 1.92641 0.00037 -0.00005 0.00000 -0.00005 1.92636 A4 1.90407 0.00020 -0.00001 0.00001 0.00001 1.90408 A5 1.92051 -0.00022 0.00007 0.00000 0.00007 1.92058 A6 1.85335 -0.00007 0.00000 0.00000 0.00000 1.85334 A7 2.10013 -0.00005 -0.00003 0.00001 -0.00002 2.10010 A8 2.01980 0.00002 0.00001 0.00000 0.00001 2.01981 A9 2.10797 0.00001 -0.00001 0.00002 0.00001 2.10798 A10 2.06461 0.00002 -0.00001 0.00000 -0.00001 2.06460 A11 2.11311 -0.00001 -0.00004 0.00001 -0.00003 2.11308 A12 2.09131 -0.00001 0.00005 -0.00002 0.00003 2.09134 A13 2.06461 -0.00002 -0.00001 0.00000 -0.00001 2.06460 A14 2.09130 0.00001 0.00006 -0.00001 0.00004 2.09134 A15 2.11311 0.00001 -0.00004 0.00001 -0.00003 2.11308 A16 2.10011 -0.00002 -0.00003 0.00001 -0.00002 2.10010 A17 2.10798 0.00002 -0.00003 0.00001 -0.00002 2.10797 A18 2.01980 0.00001 0.00004 -0.00002 0.00002 2.01982 A19 1.98452 0.00007 0.00000 0.00000 -0.00001 1.98451 A20 1.92049 -0.00034 0.00005 0.00003 0.00008 1.92056 A21 1.90407 0.00020 0.00003 -0.00001 0.00002 1.90409 A22 1.92640 0.00055 -0.00005 -0.00002 -0.00008 1.92633 A23 1.86956 -0.00038 0.00003 -0.00002 0.00001 1.86958 A24 1.85338 -0.00012 -0.00006 0.00003 -0.00004 1.85334 A25 1.87170 0.00149 -0.00007 0.00000 -0.00007 1.87163 A26 1.33262 0.00171 -0.00002 0.00003 0.00001 1.33263 A27 1.87167 0.00155 -0.00004 0.00003 -0.00001 1.87166 A28 1.72588 -0.00009 0.00002 0.00000 0.00002 1.72591 A29 2.19007 0.00016 0.00010 -0.00005 0.00005 2.19013 A30 2.21556 -0.00002 -0.00007 0.00004 -0.00003 2.21553 A31 1.87072 0.00012 -0.00001 0.00000 -0.00001 1.87071 A32 2.10666 -0.00006 0.00007 -0.00001 0.00006 2.10672 A33 2.21556 0.00003 -0.00006 0.00001 -0.00005 2.21552 A34 1.87073 -0.00001 0.00000 0.00000 0.00000 1.87073 A35 2.10671 0.00002 0.00009 -0.00003 0.00005 2.10676 A36 1.55720 -0.00007 -0.00028 -0.00012 -0.00040 1.55679 A37 1.53471 -0.00024 0.00012 0.00008 0.00021 1.53492 A38 2.35425 0.00008 0.00002 0.00000 0.00003 2.35428 A39 1.90073 -0.00009 0.00000 0.00000 0.00000 1.90072 A40 2.02817 0.00000 -0.00002 0.00000 -0.00002 2.02815 A41 1.62185 0.00044 0.00011 -0.00003 0.00008 1.62192 A42 1.55696 -0.00013 -0.00025 -0.00003 -0.00028 1.55668 A43 1.53473 -0.00026 0.00008 0.00004 0.00012 1.53485 A44 2.35442 0.00011 -0.00002 -0.00003 -0.00005 2.35438 A45 1.90070 -0.00009 0.00001 0.00000 0.00002 1.90071 A46 2.02803 -0.00001 0.00000 0.00003 0.00003 2.02806 A47 1.88181 0.00007 0.00001 0.00000 0.00000 1.88181 D1 -0.54212 -0.00005 -0.00009 0.00000 -0.00009 -0.54221 D2 2.94778 -0.00003 0.00000 -0.00007 -0.00007 2.94771 D3 1.56277 0.00001 -0.00010 0.00000 -0.00010 1.56268 D4 -1.23051 0.00002 -0.00001 -0.00006 -0.00007 -1.23058 D5 -2.71000 -0.00004 -0.00014 0.00000 -0.00014 -2.71014 D6 0.77990 -0.00002 -0.00005 -0.00006 -0.00011 0.77978 D7 -0.00008 0.00007 0.00002 0.00001 0.00003 -0.00005 D8 -2.17113 -0.00045 0.00005 0.00003 0.00008 -2.17105 D9 2.08530 -0.00023 0.00008 -0.00001 0.00006 2.08537 D10 -2.08546 0.00029 0.00003 0.00001 0.00005 -2.08541 D11 2.02668 -0.00022 0.00006 0.00003 0.00009 2.02677 D12 -0.00007 0.00000 0.00009 -0.00001 0.00008 0.00001 D13 2.17099 0.00038 0.00000 0.00001 0.00001 2.17100 D14 -0.00006 -0.00013 0.00003 0.00002 0.00006 0.00000 D15 -2.02681 0.00009 0.00006 -0.00002 0.00004 -2.02677 D16 0.74987 0.00064 0.00004 0.00001 0.00005 0.74992 D17 -1.45438 0.00054 0.00003 0.00002 0.00005 -1.45433 D18 2.77045 0.00046 0.00000 0.00001 0.00001 2.77045 D19 0.56636 0.00000 0.00007 0.00001 0.00008 0.56644 D20 -2.75562 0.00001 0.00012 -0.00006 0.00007 -2.75555 D21 -2.94123 -0.00002 -0.00002 0.00007 0.00005 -2.94117 D22 0.01998 -0.00001 0.00004 0.00001 0.00004 0.02002 D23 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 D24 2.96349 0.00001 0.00003 -0.00002 0.00002 2.96351 D25 -2.96355 0.00001 -0.00003 0.00004 0.00002 -2.96353 D26 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00000 D27 -0.56637 0.00000 -0.00008 0.00003 -0.00006 -0.56643 D28 2.94124 -0.00002 -0.00004 0.00001 -0.00003 2.94121 D29 2.75562 0.00002 -0.00011 0.00003 -0.00009 2.75554 D30 -0.01996 -0.00001 -0.00007 0.00002 -0.00006 -0.02001 D31 0.54223 -0.00004 0.00006 -0.00002 0.00004 0.54227 D32 2.71009 0.00000 0.00009 -0.00001 0.00008 2.71017 D33 -1.56266 -0.00007 0.00001 0.00000 0.00000 -1.56266 D34 -2.94768 -0.00001 0.00001 -0.00001 0.00001 -2.94768 D35 -0.77982 0.00002 0.00004 0.00001 0.00004 -0.77978 D36 1.23061 -0.00004 -0.00004 0.00001 -0.00003 1.23058 D37 1.49007 -0.00035 0.00001 -0.00001 0.00000 1.49007 D38 1.45425 -0.00024 -0.00003 -0.00002 -0.00005 1.45420 D39 -0.71416 -0.00059 0.00001 -0.00001 0.00000 -0.71415 D40 -0.74998 -0.00048 -0.00003 -0.00002 -0.00004 -0.75002 D41 -2.73475 -0.00036 0.00003 0.00001 0.00005 -2.73471 D42 -2.77058 -0.00025 0.00000 0.00000 0.00000 -2.77058 D43 -0.06755 0.00027 -0.00007 -0.00001 -0.00009 -0.06764 D44 -2.42237 0.00015 -0.00004 0.00002 -0.00003 -2.42239 D45 1.83187 0.00015 -0.00006 -0.00001 -0.00007 1.83180 D46 -1.24617 -0.00001 0.00004 0.00002 0.00006 -1.24611 D47 1.35693 0.00004 0.00009 0.00002 0.00012 1.35705 D48 2.42237 -0.00007 0.00008 0.00002 0.00010 2.42247 D49 -1.83173 -0.00006 0.00007 0.00002 0.00009 -1.83164 D50 2.59180 0.00011 0.00002 0.00002 0.00003 2.59184 D51 -0.99780 0.00022 0.00010 -0.00004 0.00006 -0.99774 D52 -0.00001 -0.00002 -0.00011 0.00005 -0.00006 -0.00007 D53 2.69358 0.00008 -0.00003 -0.00001 -0.00004 2.69354 D54 -2.69344 -0.00011 -0.00011 -0.00001 -0.00011 -2.69355 D55 0.00014 -0.00001 -0.00002 -0.00006 -0.00008 0.00006 D56 3.12292 0.00000 0.00025 0.00016 0.00041 3.12333 D57 -0.00793 0.00011 0.00018 0.00010 0.00028 -0.00764 D58 0.39588 -0.00010 0.00030 0.00009 0.00039 0.39627 D59 -2.73497 0.00002 0.00023 0.00004 0.00027 -2.73471 D60 1.55782 -0.00023 -0.00002 0.00003 0.00001 1.55782 D61 -3.12322 0.00002 -0.00026 -0.00005 -0.00031 -3.12353 D62 0.00768 -0.00010 -0.00014 0.00000 -0.00014 0.00754 D63 -1.99820 -0.00014 0.00001 -0.00001 0.00000 -1.99820 D64 -0.39605 0.00012 -0.00023 -0.00008 -0.00031 -0.39636 D65 2.73485 -0.00001 -0.00011 -0.00004 -0.00015 2.73471 D66 1.62493 0.00012 -0.00008 -0.00005 -0.00013 1.62480 D67 0.01270 -0.00018 -0.00027 -0.00010 -0.00037 0.01233 D68 -3.12040 -0.00008 -0.00033 -0.00014 -0.00047 -3.12088 D69 -1.62504 -0.00021 0.00011 0.00009 0.00020 -1.62484 D70 -0.01262 0.00017 0.00026 0.00006 0.00032 -0.01230 D71 3.12054 0.00007 0.00035 0.00010 0.00045 3.12099 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.288078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4889 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5218 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1265 -DE/DX = 0.0 ! ! R4 R(1,9) 1.124 -DE/DX = 0.0003 ! ! R5 R(2,3) 1.3836 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,16) 2.2 -DE/DX = 0.0089 ! ! R8 R(3,4) 1.4073 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0996 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3836 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0996 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4889 -DE/DX = -0.0002 ! ! R13 R(5,11) 1.1024 -DE/DX = 0.0 ! ! R14 R(5,15) 2.2 -DE/DX = 0.0086 ! ! R15 R(6,12) 1.1239 -DE/DX = 0.0004 ! ! R16 R(6,13) 1.1265 -DE/DX = 0.0 ! ! R17 R(9,20) 2.4042 -DE/DX = 0.0004 ! ! R18 R(12,15) 2.8921 -DE/DX = 0.0008 ! ! R19 R(12,19) 2.4045 -DE/DX = 0.0001 ! ! R20 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0921 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4894 -DE/DX = -0.0003 ! ! R23 R(16,18) 1.0921 -DE/DX = 0.0 ! ! R24 R(16,20) 1.4894 -DE/DX = -0.0001 ! ! R25 R(19,22) 1.2202 -DE/DX = 0.0 ! ! R26 R(19,23) 1.4099 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2201 -DE/DX = 0.0 ! ! R28 R(20,23) 1.41 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.7042 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.1177 -DE/DX = -0.0003 ! ! A3 A(2,1,9) 110.3752 -DE/DX = 0.0004 ! ! A4 A(6,1,8) 109.0953 -DE/DX = 0.0002 ! ! A5 A(6,1,9) 110.0369 -DE/DX = -0.0002 ! ! A6 A(8,1,9) 106.1891 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 120.3283 -DE/DX = 0.0 ! ! A8 A(1,2,7) 115.7262 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.7779 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2934 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.0721 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.823 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.2934 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.8226 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.0724 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3276 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.7785 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7259 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.7044 -DE/DX = 0.0001 ! ! A20 A(1,6,12) 110.0358 -DE/DX = -0.0003 ! ! A21 A(1,6,13) 109.095 -DE/DX = 0.0002 ! ! A22 A(5,6,12) 110.3749 -DE/DX = 0.0006 ! ! A23 A(5,6,13) 107.118 -DE/DX = -0.0004 ! ! A24 A(12,6,13) 106.1906 -DE/DX = -0.0001 ! ! A25 A(1,9,20) 107.2403 -DE/DX = 0.0015 ! ! A26 A(6,12,15) 76.3535 -DE/DX = 0.0017 ! ! A27 A(6,12,19) 107.2389 -DE/DX = 0.0016 ! ! A28 A(12,15,16) 98.8858 -DE/DX = -0.0001 ! ! A29 A(12,15,17) 125.4819 -DE/DX = 0.0002 ! ! A30 A(16,15,17) 126.9425 -DE/DX = 0.0 ! ! A31 A(16,15,19) 107.1845 -DE/DX = 0.0001 ! ! A32 A(17,15,19) 120.7029 -DE/DX = -0.0001 ! ! A33 A(15,16,18) 126.9425 -DE/DX = 0.0 ! ! A34 A(15,16,20) 107.1851 -DE/DX = 0.0 ! ! A35 A(18,16,20) 120.7056 -DE/DX = 0.0 ! ! A36 A(12,19,22) 89.2207 -DE/DX = -0.0001 ! ! A37 A(12,19,23) 87.9323 -DE/DX = -0.0002 ! ! A38 A(15,19,22) 134.8884 -DE/DX = 0.0001 ! ! A39 A(15,19,23) 108.9035 -DE/DX = -0.0001 ! ! A40 A(22,19,23) 116.2056 -DE/DX = 0.0 ! ! A41 A(9,20,16) 92.925 -DE/DX = 0.0004 ! ! A42 A(9,20,21) 89.207 -DE/DX = -0.0001 ! ! A43 A(9,20,23) 87.9338 -DE/DX = -0.0003 ! ! A44 A(16,20,21) 134.8985 -DE/DX = 0.0001 ! ! A45 A(16,20,23) 108.9018 -DE/DX = -0.0001 ! ! A46 A(21,20,23) 116.1973 -DE/DX = 0.0 ! ! A47 A(19,23,20) 107.8197 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -31.0611 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 168.8954 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 89.5404 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -70.5031 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -155.2718 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) 44.6847 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0044 -DE/DX = 0.0001 ! ! D8 D(2,1,6,12) -124.3964 -DE/DX = -0.0004 ! ! D9 D(2,1,6,13) 119.4791 -DE/DX = -0.0002 ! ! D10 D(8,1,6,5) -119.4878 -DE/DX = 0.0003 ! ! D11 D(8,1,6,12) 116.1202 -DE/DX = -0.0002 ! ! D12 D(8,1,6,13) -0.0042 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 124.3888 -DE/DX = 0.0004 ! ! D14 D(9,1,6,12) -0.0032 -DE/DX = -0.0001 ! ! D15 D(9,1,6,13) -116.1277 -DE/DX = 0.0001 ! ! D16 D(2,1,9,20) 42.9642 -DE/DX = 0.0006 ! ! D17 D(6,1,9,20) -83.3297 -DE/DX = 0.0005 ! ! D18 D(8,1,9,20) 158.7349 -DE/DX = 0.0005 ! ! D19 D(1,2,3,4) 32.4502 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -157.8851 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -168.5199 -DE/DX = 0.0 ! ! D22 D(7,2,3,14) 1.1447 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 169.7957 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) -169.7989 -DE/DX = 0.0 ! ! D26 D(14,3,4,10) -0.002 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -32.4507 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) 168.5205 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 157.8855 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -1.1434 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 31.0676 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) 155.2766 -DE/DX = 0.0 ! ! D33 D(4,5,6,13) -89.5338 -DE/DX = -0.0001 ! ! D34 D(11,5,6,1) -168.8897 -DE/DX = 0.0 ! ! D35 D(11,5,6,12) -44.6807 -DE/DX = 0.0 ! ! D36 D(11,5,6,13) 70.5089 -DE/DX = 0.0 ! ! D37 D(1,6,12,15) 85.3749 -DE/DX = -0.0003 ! ! D38 D(1,6,12,19) 83.3225 -DE/DX = -0.0002 ! ! D39 D(5,6,12,15) -40.9182 -DE/DX = -0.0006 ! ! D40 D(5,6,12,19) -42.9706 -DE/DX = -0.0005 ! ! D41 D(13,6,12,15) -156.6899 -DE/DX = -0.0004 ! ! D42 D(13,6,12,19) -158.7423 -DE/DX = -0.0002 ! ! D43 D(1,9,20,16) -3.8702 -DE/DX = 0.0003 ! ! D44 D(1,9,20,21) -138.7914 -DE/DX = 0.0002 ! ! D45 D(1,9,20,23) 104.9584 -DE/DX = 0.0002 ! ! D46 D(6,12,15,16) -71.4003 -DE/DX = 0.0 ! ! D47 D(6,12,15,17) 77.7465 -DE/DX = 0.0 ! ! D48 D(6,12,19,22) 138.7917 -DE/DX = -0.0001 ! ! D49 D(6,12,19,23) -104.9504 -DE/DX = -0.0001 ! ! D50 D(12,15,16,18) 148.4994 -DE/DX = 0.0001 ! ! D51 D(12,15,16,20) -57.1697 -DE/DX = 0.0002 ! ! D52 D(17,15,16,18) -0.0003 -DE/DX = 0.0 ! ! D53 D(17,15,16,20) 154.3305 -DE/DX = 0.0001 ! ! D54 D(19,15,16,18) -154.3226 -DE/DX = -0.0001 ! ! D55 D(19,15,16,20) 0.0082 -DE/DX = 0.0 ! ! D56 D(16,15,19,22) 178.9302 -DE/DX = 0.0 ! ! D57 D(16,15,19,23) -0.4542 -DE/DX = 0.0001 ! ! D58 D(17,15,19,22) 22.682 -DE/DX = -0.0001 ! ! D59 D(17,15,19,23) -156.7024 -DE/DX = 0.0 ! ! D60 D(15,16,20,9) 89.2563 -DE/DX = -0.0002 ! ! D61 D(15,16,20,21) -178.9471 -DE/DX = 0.0 ! ! D62 D(15,16,20,23) 0.4403 -DE/DX = -0.0001 ! ! D63 D(18,16,20,9) -114.4884 -DE/DX = -0.0001 ! ! D64 D(18,16,20,21) -22.6918 -DE/DX = 0.0001 ! ! D65 D(18,16,20,23) 156.6956 -DE/DX = 0.0 ! ! D66 D(12,19,23,20) 93.1015 -DE/DX = 0.0001 ! ! D67 D(15,19,23,20) 0.7279 -DE/DX = -0.0002 ! ! D68 D(22,19,23,20) -178.786 -DE/DX = -0.0001 ! ! D69 D(9,20,23,19) -93.1081 -DE/DX = -0.0002 ! ! D70 D(16,20,23,19) -0.7228 -DE/DX = 0.0002 ! ! D71 D(21,20,23,19) 178.7936 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627104 -1.376475 -1.169388 2 6 0 -0.662625 -0.720924 -1.521249 3 6 0 -1.813571 -1.018498 -0.813358 4 6 0 -1.693569 -1.334105 0.552841 5 6 0 -0.430778 -1.330703 1.118246 6 6 0 0.756839 -1.717815 0.307909 7 1 0 -0.719013 -0.288455 -2.533656 8 1 0 0.692798 -2.324764 -1.773876 9 1 0 1.492500 -0.737123 -1.494347 10 1 0 -2.595077 -1.409356 1.177949 11 1 0 -0.302174 -1.384728 2.211736 12 1 0 1.687918 -1.251270 0.730599 13 1 0 0.885290 -2.831434 0.418924 14 1 0 -2.808339 -0.848502 -1.250024 15 6 0 -0.282533 0.856252 0.930476 16 6 0 -0.401862 1.169936 -0.427334 17 1 0 -1.063514 0.923831 1.690830 18 1 0 -1.294838 1.531914 -0.941336 19 6 0 1.151509 1.023379 1.296338 20 6 0 0.957103 1.534242 -0.915890 21 8 0 1.419192 1.897590 -1.985103 22 8 0 1.797665 0.902550 2.324278 23 8 0 1.871184 1.423931 0.152005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488944 0.000000 3 C 2.492348 1.383595 0.000000 4 C 2.890224 2.395972 1.407305 0.000000 5 C 2.520809 2.718917 2.395972 1.383595 0.000000 6 C 1.521759 2.520811 2.890207 2.492334 1.488938 7 H 2.203870 1.102351 2.165743 3.401412 3.808641 8 H 1.126487 2.115016 2.985098 3.477034 3.258059 9 H 1.123957 2.155354 3.387186 3.833850 3.298026 10 H 3.986668 3.390276 2.174586 1.099608 2.166550 11 H 3.506512 3.808639 3.401417 2.165751 1.102352 12 H 2.179668 3.298051 3.833851 3.387170 2.155332 13 H 2.169400 3.258000 3.476939 2.985037 2.115014 14 H 3.476712 2.166547 1.099608 2.174591 3.390282 15 C 3.197176 2.939882 2.983240 2.632735 2.200001 16 C 2.844929 2.200000 2.632714 2.983198 2.939871 17 H 4.041095 3.630893 3.256715 2.605814 2.410628 18 H 3.493508 2.410658 2.605776 3.256627 3.630847 19 C 3.480533 3.777893 4.172743 3.768951 2.842016 20 C 2.940312 2.841787 3.768770 4.172607 3.777807 21 O 3.465876 3.377239 4.508582 5.155026 4.845104 22 O 4.332421 4.845283 5.155212 4.508806 3.377557 23 O 3.337078 3.717576 4.524910 4.524920 3.717614 6 7 8 9 10 6 C 0.000000 7 H 3.506522 0.000000 8 H 2.169405 2.591723 0.000000 9 H 2.179697 2.484403 1.799518 0.000000 10 H 3.476702 4.307208 4.512356 4.929640 0.000000 11 H 2.203864 4.888181 4.214112 4.168369 2.515298 12 H 1.123939 4.168416 2.900871 2.291925 4.309195 13 H 1.126486 4.214054 2.258791 2.900939 3.835541 14 H 3.986647 2.515282 3.835587 4.309213 2.501018 15 C 2.844944 3.674381 4.287616 3.401375 3.246857 16 C 3.197229 2.581488 3.901843 2.892058 3.746981 17 H 3.493487 4.408469 5.063812 4.408779 2.837692 18 H 4.041130 2.486122 4.417894 3.636428 3.851371 19 C 2.940562 4.459665 4.565818 3.317162 4.468683 20 C 3.480469 2.957829 3.962060 2.404238 5.066252 21 O 4.332178 3.106707 4.289585 2.681031 6.087293 22 O 3.466320 5.599257 5.332087 4.166959 5.094621 23 O 3.337160 4.105382 4.376108 2.742996 5.387723 11 12 13 14 15 11 H 0.000000 12 H 2.484360 0.000000 13 H 2.591758 1.799520 0.000000 14 H 4.307225 4.929647 4.512239 0.000000 15 C 2.581473 2.892106 3.901861 3.747060 0.000000 16 C 3.674362 3.401503 4.287642 3.246851 1.398672 17 H 2.486046 3.636411 4.417873 3.851520 1.092079 18 H 4.408406 4.408890 5.063800 2.837667 2.232703 19 C 2.958062 2.404542 3.962363 5.066389 1.489384 20 C 4.459620 3.317242 4.565743 4.468519 2.324959 21 O 5.599122 4.166841 5.331797 5.094446 3.532825 22 O 3.107029 2.681566 4.290157 6.087453 2.504406 23 O 4.105428 2.743183 4.376227 5.387724 2.359401 16 17 18 19 20 16 C 0.000000 17 H 2.232705 0.000000 18 H 1.092077 2.711379 0.000000 19 C 2.324970 2.252079 3.354163 0.000000 20 C 1.489359 3.354174 2.252086 2.278755 0.000000 21 O 2.504468 4.541422 2.930721 3.406427 1.220149 22 O 3.532815 2.930538 4.541355 1.220155 3.406504 23 O 2.359425 3.351199 3.351231 1.409919 1.410004 21 22 23 21 O 0.000000 22 O 4.438930 0.000000 23 O 2.235146 2.235176 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 0.962408 0.760923 1.438934 2 6 0 1.384481 1.359375 0.142530 3 6 0 2.295735 0.703452 -0.665997 4 6 0 2.295646 -0.703854 -0.665893 5 6 0 1.384328 -1.359542 0.142751 6 6 0 0.962379 -0.760836 1.439073 7 1 0 1.216984 2.444009 0.039128 8 1 0 1.681343 1.129500 2.223953 9 1 0 -0.050763 1.146066 1.736308 10 1 0 2.885743 -1.250799 -1.415409 11 1 0 1.216689 -2.444172 0.039529 12 1 0 -0.050780 -1.145859 1.736571 13 1 0 1.681360 -1.129292 2.224107 14 1 0 2.885924 1.250219 -1.415571 15 6 0 -0.299351 -0.699432 -1.110039 16 6 0 -0.299231 0.699240 -1.110200 17 1 0 0.090170 -1.355909 -1.891031 18 1 0 0.090406 1.355470 -1.891340 19 6 0 -1.423492 -1.139273 -0.237623 20 6 0 -1.423150 1.139482 -0.237741 21 8 0 -1.881056 2.219600 0.097566 22 8 0 -1.881651 -2.219330 0.097556 23 8 0 -2.072992 0.000176 0.279752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168199 0.8823040 0.6766207 ********************************************************************** 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 -- -1.55732 -1.45644 -1.44640 -1.37128 -1.23669 Alpha occ. eigenvalues -- -1.18828 -1.18286 -0.97238 -0.89411 -0.86646 Alpha occ. eigenvalues -- -0.83323 -0.81353 -0.68109 -0.66455 -0.65470 Alpha occ. eigenvalues -- -0.64493 -0.63322 -0.59213 -0.58305 -0.57122 Alpha occ. eigenvalues -- -0.55603 -0.55030 -0.54518 -0.53058 -0.52120 Alpha occ. eigenvalues -- -0.47890 -0.46854 -0.45636 -0.45536 -0.44448 Alpha occ. eigenvalues -- -0.43412 -0.42688 -0.36891 -0.34146 Alpha virt. eigenvalues -- -0.04189 -0.01919 0.03527 0.05096 0.06232 Alpha virt. eigenvalues -- 0.06519 0.09034 0.10374 0.11634 0.11950 Alpha virt. eigenvalues -- 0.12451 0.12895 0.13442 0.13836 0.14279 Alpha virt. eigenvalues -- 0.14552 0.14903 0.15341 0.15658 0.15938 Alpha virt. eigenvalues -- 0.15945 0.16534 0.17813 0.18308 0.19262 Alpha virt. eigenvalues -- 0.19383 0.22467 0.22807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149830 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.094641 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148586 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148585 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.094638 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149820 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861995 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897015 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.893878 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860952 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861994 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893882 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897017 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860952 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.197992 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.197994 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826027 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826022 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.676892 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.676879 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260161 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260188 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264059 Mulliken atomic charges: 1 1 C -0.149830 2 C -0.094641 3 C -0.148586 4 C -0.148585 5 C -0.094638 6 C -0.149820 7 H 0.138005 8 H 0.102985 9 H 0.106122 10 H 0.139048 11 H 0.138006 12 H 0.106118 13 H 0.102983 14 H 0.139048 15 C -0.197992 16 C -0.197994 17 H 0.173973 18 H 0.173978 19 C 0.323108 20 C 0.323121 21 O -0.260161 22 O -0.260188 23 O -0.264059 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059277 2 C 0.043364 3 C -0.009538 4 C -0.009537 5 C 0.043368 6 C 0.059281 15 C -0.024019 16 C -0.024016 19 C 0.323108 20 C 0.323121 21 O -0.260161 22 O -0.260188 23 O -0.264059 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0509 Y= 0.0000 Z= -1.8527 Tot= 5.3799 N-N= 4.706251180989D+02 E-N=-8.433511810572D+02 KE=-4.715670233104D+01 1|1|UNPC-CHWS-265|FOpt|RAM1|ZDO|C10H10O3|LKR09|15-Dec-2011|0||# opt=mo dredundant am1 geom=connectivity||Exo frozen opt CORR||0,1|C,0.6271039 464,-1.37647536,-1.1693879372|C,-0.6626254226,-0.720924433,-1.52124854 24|C,-1.8135713681,-1.0184984013,-0.8133581|C,-1.6935694501,-1.3341049 87,0.5528410234|C,-0.4307784239,-1.3307025712,1.1182457124|C,0.7568393 484,-1.7178152333,0.3079089822|H,-0.7190130911,-0.2884554883,-2.533655 7615|H,0.6927975164,-2.3247637964,-1.7738762296|H,1.492500226,-0.73712 32222,-1.4943469706|H,-2.5950766379,-1.4093560904,1.17794912|H,-0.3021 741966,-1.3847277763,2.211736169|H,1.6879183349,-1.2512697343,0.730598 9655|H,0.8852898404,-2.8314341797,0.418923544|H,-2.8083387253,-0.84850 20644,-1.2500242381|C,-0.2825330197,0.8562516306,0.9304759466|C,-0.401 8620009,1.1699355437,-0.4273338998|H,-1.0635137077,0.9238309793,1.6908 303927|H,-1.2948381208,1.5319141429,-0.94133602|C,1.151509186,1.023379 4985,1.296337687|C,0.9571026446,1.5342416422,-0.915890204|O,1.41919223 47,1.8975897942,-1.9851025358|O,1.7976649891,0.9025503081,2.3242776948 |O,1.8711840078,1.4239306985,0.1520046514||Version=IA32W-G09RevB.01|St ate=1-A|HF=-0.0509879|RMSD=3.793e-009|RMSF=2.286e-003|Dipole=-1.869065 1,-0.9912,-0.0649773|PG=C01 [X(C10H10O3)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 19:21:29 2011.