Entering Link 1 = C:\G09W\l1.exe PID= 396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %mem=600MB %chk=\\ic.ac.uk\homes\adt10\Desktop\endo ts\am1 opt.chk ------------------------------------------------- # opt=(calcfc,modredundant) am1 geom=connectivity ------------------------------------------------- 1/10=4,14=-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=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -5.57059 3.22301 -0.09473 C -5.64998 3.14474 1.42283 C -4.35344 3.07432 2.13665 C -3.16553 3.07681 1.51223 C -3.09001 3.15075 0.06838 C -4.20646 3.21843 -0.67322 H -6.14018 2.35868 -0.5367 H -6.21204 4.04091 1.80728 H -4.42372 3.01853 3.23409 H -2.2178 3.02347 2.06802 H -2.08933 3.14906 -0.38832 H -4.16188 3.27515 -1.77196 H -6.0938 4.15723 -0.44157 H -6.25727 2.24233 1.71215 C -4.48217 1.12539 0.00971 C -4.54568 1.06869 1.35562 C -3.14512 1.01728 1.88278 O -2.2593 1.04631 0.78693 C -3.03806 1.11277 -0.3859 H -5.27855 1.17377 -0.73374 H -5.40861 1.05767 2.02234 O -2.44005 1.14613 -1.44479 O -2.64944 0.95931 2.99225 The following ModRedundant input section has been read: B 6 15 F B 3 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5216 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4817 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1255 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1255 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4817 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1255 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1255 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.342 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1011 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1609 frozen, calculate D2E/DX2 analyt! ! R11 R(4,5) 1.4477 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.342 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1011 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.2188 frozen, calculate D2E/DX2 analyt! ! R17 R(7,20) 1.4783 calculate D2E/DX2 analytically ! ! R18 R(14,21) 1.4899 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3486 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4974 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4974 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.0905 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4094 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.2165 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4094 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.9282 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.0094 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.0123 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.0719 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.072 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 106.3287 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.9281 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.0112 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.0105 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.0742 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.07 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 106.3285 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.3876 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.2582 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 121.3541 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.6842 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 121.8347 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 117.4812 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.6842 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 117.4812 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 121.8346 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.3877 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 115.2583 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 121.354 calculate D2E/DX2 analytically ! ! A25 A(1,7,20) 111.8954 calculate D2E/DX2 analytically ! ! A26 A(2,14,21) 112.5621 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 107.9836 calculate D2E/DX2 analytically ! ! A28 A(16,15,20) 130.3786 calculate D2E/DX2 analytically ! ! A29 A(19,15,20) 121.6377 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 107.9837 calculate D2E/DX2 analytically ! ! A31 A(15,16,21) 130.3785 calculate D2E/DX2 analytically ! ! A32 A(17,16,21) 121.6378 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 108.2661 calculate D2E/DX2 analytically ! ! A34 A(16,17,23) 134.7338 calculate D2E/DX2 analytically ! ! A35 A(18,17,23) 117.0001 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 107.5005 calculate D2E/DX2 analytically ! ! A37 A(15,19,18) 108.2661 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 134.7337 calculate D2E/DX2 analytically ! ! A39 A(18,19,22) 117.0002 calculate D2E/DX2 analytically ! ! A40 A(7,20,15) 111.7365 calculate D2E/DX2 analytically ! ! A41 A(14,21,16) 108.3847 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0345 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 122.2012 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -122.1263 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.1969 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.6363 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0362 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -122.1304 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0364 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.7089 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0188 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.984 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -122.6765 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 57.3262 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 122.6428 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -57.3545 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,20) -90.0424 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,20) 36.7474 calculate D2E/DX2 analytically ! ! D18 D(13,1,7,20) 152.5722 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -0.0309 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 179.9722 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -122.6927 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) 57.3105 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,4) 122.6266 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,9) -57.3702 calculate D2E/DX2 analytically ! ! D25 D(1,2,14,21) 96.1693 calculate D2E/DX2 analytically ! ! D26 D(3,2,14,21) -30.6197 calculate D2E/DX2 analytically ! ! D27 D(8,2,14,21) -146.4461 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 0.0083 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) -179.9949 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -179.9951 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) 0.0018 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 0.0107 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,11) -179.9919 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -179.9863 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,11) 0.0111 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -0.0044 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) 179.9927 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 179.9984 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) -0.0045 calculate D2E/DX2 analytically ! ! D40 D(1,7,20,15) 30.675 calculate D2E/DX2 analytically ! ! D41 D(2,14,21,16) -35.5263 calculate D2E/DX2 analytically ! ! D42 D(19,15,16,17) 0.0036 calculate D2E/DX2 analytically ! ! D43 D(19,15,16,21) -179.9985 calculate D2E/DX2 analytically ! ! D44 D(20,15,16,17) -179.9983 calculate D2E/DX2 analytically ! ! D45 D(20,15,16,21) -0.0004 calculate D2E/DX2 analytically ! ! D46 D(16,15,19,18) -0.0041 calculate D2E/DX2 analytically ! ! D47 D(16,15,19,22) -179.9988 calculate D2E/DX2 analytically ! ! D48 D(20,15,19,18) 179.9977 calculate D2E/DX2 analytically ! ! D49 D(20,15,19,22) 0.0029 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,7) 58.7877 calculate D2E/DX2 analytically ! ! D51 D(19,15,20,7) -121.2145 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.002 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,23) -179.9996 calculate D2E/DX2 analytically ! ! D54 D(21,16,17,18) 179.9999 calculate D2E/DX2 analytically ! ! D55 D(21,16,17,23) 0.0023 calculate D2E/DX2 analytically ! ! D56 D(15,16,21,14) -54.6055 calculate D2E/DX2 analytically ! ! D57 D(17,16,21,14) 125.3921 calculate D2E/DX2 analytically ! ! D58 D(16,17,18,19) -0.0006 calculate D2E/DX2 analytically ! ! D59 D(23,17,18,19) 179.9975 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,15) 0.0027 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.9985 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.570592 3.223007 -0.094727 2 6 0 -5.649983 3.144744 1.422832 3 6 0 -4.353440 3.074321 2.136650 4 6 0 -3.165531 3.076809 1.512233 5 6 0 -3.090013 3.150748 0.068376 6 6 0 -4.206465 3.218429 -0.673223 7 1 0 -6.140179 2.358677 -0.536702 8 1 0 -6.212036 4.040914 1.807280 9 1 0 -4.423725 3.018532 3.234090 10 1 0 -2.217803 3.023466 2.068017 11 1 0 -2.089335 3.149065 -0.388318 12 1 0 -4.161879 3.275146 -1.771959 13 1 0 -6.093803 4.157233 -0.441575 14 1 0 -6.257266 2.242331 1.712147 15 6 0 -4.482167 1.125391 0.009712 16 6 0 -4.545683 1.068693 1.355623 17 6 0 -3.145120 1.017284 1.882784 18 8 0 -2.259301 1.046314 0.786930 19 6 0 -3.038058 1.112766 -0.385900 20 1 0 -5.278550 1.173768 -0.733738 21 1 0 -5.408615 1.057670 2.022339 22 8 0 -2.440051 1.146130 -1.444792 23 8 0 -2.649441 0.959313 2.992251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521649 0.000000 3 C 2.546097 1.481728 0.000000 4 C 2.896207 2.486988 1.342025 0.000000 5 C 2.486985 2.896211 2.424839 1.447720 0.000000 6 C 1.481729 2.546100 2.817402 2.424834 1.342019 7 H 1.125539 2.167480 3.294145 3.682714 3.208896 8 H 2.167499 1.125533 2.120652 3.209010 3.682826 9 H 3.526774 2.190957 1.101103 2.133363 3.437733 10 H 3.994806 3.494400 2.137345 1.099968 2.185295 11 H 3.494397 3.994809 3.392230 2.185295 1.099968 12 H 2.190958 3.526776 3.918450 3.437727 2.133356 13 H 1.125536 2.167516 3.293752 3.682317 3.208709 14 H 2.167497 1.125542 2.120605 3.208605 3.682214 15 C 2.365495 2.727360 2.887692 2.792693 2.458374 16 C 2.791957 2.352442 2.160904 2.441696 2.847970 17 C 3.828665 3.318430 2.399143 2.092694 2.801211 18 O 4.059551 4.037883 3.212472 2.338852 2.373825 19 C 3.309324 3.771286 3.455602 2.734342 2.088645 20 H 2.166334 2.945082 3.564696 3.623645 3.056392 21 H 3.032637 2.184844 2.278890 3.060810 3.684408 22 O 3.992039 4.745670 4.495075 3.605252 2.594344 23 O 4.815274 4.030191 2.847618 2.634500 3.680426 6 7 8 9 10 6 C 0.000000 7 H 2.120628 0.000000 8 H 3.294191 2.886059 0.000000 9 H 3.918451 4.195295 2.505815 0.000000 10 H 3.392224 4.755160 4.130022 2.495164 0.000000 11 H 2.137340 4.129899 4.755283 4.311410 2.462897 12 H 1.101102 2.505882 4.195294 5.019456 4.311402 13 H 2.120627 1.801667 2.254962 4.194796 4.754666 14 H 3.293713 2.254899 1.801665 2.506127 4.129659 15 C 2.218833 2.137421 3.837183 3.739521 3.600924 16 C 2.975341 2.790587 3.437270 2.710237 3.122126 17 C 3.536194 4.077208 4.307437 2.732371 2.217881 18 O 3.262143 4.305289 5.062890 3.816145 2.356276 19 C 2.425190 3.346370 4.843369 4.319299 3.216411 20 H 2.309474 1.478255 3.943184 4.458424 4.543060 21 H 3.657882 2.962515 3.097011 2.506657 3.748029 22 O 2.830187 3.998230 5.760522 5.415975 3.989187 23 O 4.578606 5.157227 4.857212 2.728911 2.302445 11 12 13 14 15 11 H 0.000000 12 H 2.495155 0.000000 13 H 4.129770 2.506058 0.000000 14 H 4.754553 4.194801 2.886536 0.000000 15 C 3.159007 2.810406 3.463105 2.701263 0.000000 16 C 3.661001 3.846754 3.894314 2.105720 1.348602 17 C 3.288933 4.414622 4.894553 3.348927 2.303862 18 O 2.414883 3.890425 5.088265 4.274366 2.356152 19 C 2.246463 2.803573 4.313868 4.005124 1.497370 20 H 3.767255 2.596276 3.106616 2.842898 1.090543 21 H 4.604652 4.568178 4.018413 1.489916 2.216655 22 O 2.291481 2.757615 4.839740 5.073367 2.507239 23 O 4.066569 5.508925 5.820780 4.037475 3.504569 16 17 18 19 20 16 C 0.000000 17 C 1.497370 0.000000 18 O 2.356152 1.409402 0.000000 19 C 2.303862 2.273215 1.409400 0.000000 20 H 2.216657 3.379674 3.382978 2.268153 0.000000 21 H 1.090543 2.268152 3.382978 3.379673 2.761586 22 O 3.504569 3.403893 2.241254 1.216543 2.926335 23 O 2.507239 1.216543 2.241254 3.403892 4.565217 21 22 23 21 H 0.000000 22 O 4.565216 0.000000 23 O 2.926336 4.445908 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237706 0.512665 -0.216582 2 6 0 -2.044106 -0.996607 -0.211112 3 6 0 -0.891144 -1.499060 0.572302 4 6 0 -0.050753 -0.698358 1.245837 5 6 0 -0.234645 0.737624 1.240208 6 6 0 -1.249139 1.295484 0.561525 7 1 0 -2.215986 0.881219 -1.279848 8 1 0 -2.976625 -1.484432 0.187961 9 1 0 -0.761682 -2.592521 0.569106 10 1 0 0.797819 -1.099178 1.819597 11 1 0 0.485085 1.343764 1.809867 12 1 0 -1.399408 2.386221 0.549801 13 1 0 -3.263272 0.752225 0.180480 14 1 0 -1.928428 -1.355255 -1.271695 15 6 0 -0.094782 0.627410 -1.211709 16 6 0 0.074554 -0.710382 -1.192611 17 6 0 1.271568 -1.012814 -0.345374 18 8 0 1.795350 0.206070 0.130427 19 6 0 0.986187 1.242186 -0.377637 20 1 0 -0.847871 1.237144 -1.712074 21 1 0 -0.501120 -1.502307 -1.672962 22 8 0 1.287686 2.379869 -0.069816 23 8 0 1.845874 -2.030409 -0.006777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2686491 1.1608021 0.7980066 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 491.2908583750 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.883218172556E-01 A.U. after 16 cycles Convg = 0.2776D-08 -V/T = 1.0019 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=9.24D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.78D-03 Max=2.55D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.79D-04 Max=4.21D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.15D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.50D-05 Max=2.71D-04 LinEq1: Iter= 5 NonCon= 37 RMS=5.28D-06 Max=6.86D-05 LinEq1: Iter= 6 NonCon= 2 RMS=1.23D-06 Max=1.49D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.34D-07 Max=2.29D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.63602 -1.45508 -1.44657 -1.36927 -1.24259 Alpha occ. eigenvalues -- -1.22529 -1.19393 -0.96096 -0.92949 -0.86924 Alpha occ. eigenvalues -- -0.82588 -0.82337 -0.71037 -0.66453 -0.65568 Alpha occ. eigenvalues -- -0.64726 -0.62987 -0.60110 -0.59361 -0.58713 Alpha occ. eigenvalues -- -0.56467 -0.55194 -0.53504 -0.53118 -0.51631 Alpha occ. eigenvalues -- -0.46933 -0.46017 -0.45882 -0.44685 -0.44533 Alpha occ. eigenvalues -- -0.42501 -0.41974 -0.38190 -0.35079 Alpha virt. eigenvalues -- -0.02543 -0.02082 0.01711 0.05527 0.06814 Alpha virt. eigenvalues -- 0.07063 0.08599 0.09816 0.10868 0.10913 Alpha virt. eigenvalues -- 0.11307 0.12525 0.12781 0.13619 0.13783 Alpha virt. eigenvalues -- 0.13925 0.14344 0.14486 0.15056 0.15508 Alpha virt. eigenvalues -- 0.15960 0.16246 0.17790 0.17918 0.18881 Alpha virt. eigenvalues -- 0.19571 0.22986 0.23221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147223 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.147356 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109399 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174172 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.102022 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 0.905644 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902022 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848831 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821298 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.821882 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849027 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 0.901669 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906135 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.212648 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198590 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.657129 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.262804 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.655083 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.808571 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.809052 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.294464 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.292461 Mulliken atomic charges: 1 1 C -0.147223 2 C -0.147356 3 C -0.109399 4 C -0.172518 5 C -0.174172 6 C -0.102022 7 H 0.094356 8 H 0.097978 9 H 0.151169 10 H 0.178702 11 H 0.178118 12 H 0.150973 13 H 0.098331 14 H 0.093865 15 C -0.212648 16 C -0.198590 17 C 0.342871 18 O -0.262804 19 C 0.344917 20 H 0.191429 21 H 0.190948 22 O -0.294464 23 O -0.292461 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045464 2 C 0.044486 3 C 0.041770 4 C 0.006184 5 C 0.003946 6 C 0.048951 15 C -0.021219 16 C -0.007641 17 C 0.342871 18 O -0.262804 19 C 0.344917 22 O -0.294464 23 O -0.292461 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.147223 2 C -0.147356 3 C -0.109399 4 C -0.172518 5 C -0.174172 6 C -0.102022 7 H 0.094356 8 H 0.097978 9 H 0.151169 10 H 0.178702 11 H 0.178118 12 H 0.150973 13 H 0.098331 14 H 0.093865 15 C -0.212648 16 C -0.198590 17 C 0.342871 18 O -0.262804 19 C 0.344917 20 H 0.191429 21 H 0.190948 22 O -0.294464 23 O -0.292461 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045464 2 C 0.044486 3 C 0.041770 4 C 0.006184 5 C 0.003946 6 C 0.048951 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.021219 16 C -0.007641 17 C 0.342871 18 O -0.262804 19 C 0.344917 20 H 0.000000 21 H 0.000000 22 O -0.294464 23 O -0.292461 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5767 Y= -0.6981 Z= -1.5025 Tot= 5.8176 N-N= 4.912908583750D+02 E-N=-8.834922560212D+02 KE=-4.766415441307D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.444 -4.942 109.050 16.514 1.407 51.575 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017906940 0.037848578 0.002770409 2 6 -0.019608206 0.040190510 -0.002423498 3 6 -0.021545033 0.040873248 0.019529773 4 6 0.019039169 0.084114377 -0.013442858 5 6 0.015560624 0.076982571 0.021402694 6 6 -0.018833403 0.036831010 -0.016516618 7 1 -0.019557773 0.017593735 -0.001989013 8 1 -0.000171178 0.001420417 -0.000269629 9 1 0.000661392 0.000697697 0.002740879 10 1 0.007857033 0.013198897 0.002326926 11 1 0.007440170 0.012018913 -0.000353812 12 1 0.000902640 -0.000102663 -0.002220977 13 1 -0.000166968 0.001372966 0.000345484 14 1 -0.020717239 0.017638308 -0.000190620 15 6 0.011983832 -0.066459602 -0.016458322 16 6 0.010400159 -0.070706541 0.010803995 17 6 -0.000915184 -0.059493603 0.000358023 18 8 0.017826497 -0.039413056 -0.001345958 19 6 -0.003480336 -0.056745692 -0.003731250 20 1 0.006701339 -0.029679293 -0.006480942 21 1 0.005489987 -0.030379665 0.006373721 22 8 0.010935750 -0.014090945 -0.020164394 23 8 0.008103668 -0.013710168 0.018935986 ------------------------------------------------------------------- Cartesian Forces: Max 0.084114377 RMS 0.025937859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.230324875 RMS 0.042991510 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03786 -0.03494 -0.00129 0.00643 0.00936 Eigenvalues --- 0.01012 0.01988 0.02184 0.02216 0.02526 Eigenvalues --- 0.02667 0.02970 0.03498 0.03617 0.03757 Eigenvalues --- 0.04323 0.04686 0.04760 0.05860 0.07044 Eigenvalues --- 0.07195 0.08370 0.08971 0.11318 0.11415 Eigenvalues --- 0.11885 0.11967 0.12094 0.13181 0.16589 Eigenvalues --- 0.16725 0.17974 0.18542 0.21811 0.24904 Eigenvalues --- 0.26942 0.27109 0.30937 0.32051 0.32078 Eigenvalues --- 0.33021 0.35104 0.35285 0.36040 0.36610 Eigenvalues --- 0.36698 0.36806 0.40023 0.40703 0.42336 Eigenvalues --- 0.47918 0.48877 0.50318 0.54374 0.70758 Eigenvalues --- 0.72866 0.76343 1.00945 1.15213 1.23603 Eigenvalues --- 1.435081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19406434D-01 EMin=-3.78573614D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.05258361 RMS(Int)= 0.00508034 Iteration 2 RMS(Cart)= 0.01018268 RMS(Int)= 0.00214483 Iteration 3 RMS(Cart)= 0.00008795 RMS(Int)= 0.00214402 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00214402 Iteration 1 RMS(Cart)= 0.00065643 RMS(Int)= 0.00026001 Iteration 2 RMS(Cart)= 0.00019947 RMS(Int)= 0.00028693 Iteration 3 RMS(Cart)= 0.00006470 RMS(Int)= 0.00030570 Iteration 4 RMS(Cart)= 0.00002106 RMS(Int)= 0.00031264 Iteration 5 RMS(Cart)= 0.00000686 RMS(Int)= 0.00031498 Iteration 6 RMS(Cart)= 0.00000223 RMS(Int)= 0.00031575 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00031600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87550 -0.01340 0.00000 -0.00830 -0.00995 2.86555 R2 2.80006 -0.02869 0.00000 0.01158 0.01209 2.81216 R3 2.12696 -0.03853 0.00000 -0.00420 -0.00267 2.12429 R4 2.12696 0.00111 0.00000 -0.00203 -0.00203 2.12493 R5 2.80006 -0.02613 0.00000 0.00563 0.00495 2.80501 R6 2.12695 0.00112 0.00000 -0.00182 -0.00182 2.12513 R7 2.12697 -0.04597 0.00000 0.00354 -0.00032 2.12664 R8 2.53606 0.00776 0.00000 0.01995 0.02039 2.55645 R9 2.08078 0.00265 0.00000 0.00228 0.00228 2.08307 R10 4.08352 0.23032 0.00000 0.00000 0.00000 4.08352 R11 2.73579 -0.04129 0.00000 -0.02224 -0.02231 2.71348 R12 2.07864 0.00731 0.00000 0.00202 0.00202 2.08066 R13 2.53605 0.00554 0.00000 0.01469 0.01418 2.55023 R14 2.07864 0.00690 0.00000 0.00048 0.00048 2.07912 R15 2.08078 0.00225 0.00000 0.00051 0.00051 2.08129 R16 4.19299 0.21782 0.00000 0.00000 0.00000 4.19299 R17 2.79350 0.02097 0.00000 0.20259 0.20570 2.99919 R18 2.81553 0.02071 0.00000 0.05958 0.05456 2.87009 R19 2.54849 0.06914 0.00000 0.02191 0.02410 2.57259 R20 2.82962 0.01396 0.00000 0.01373 0.01412 2.84374 R21 2.06083 0.02766 0.00000 0.00609 0.00940 2.07022 R22 2.82962 0.01571 0.00000 0.00624 0.00613 2.83575 R23 2.06083 0.03352 0.00000 0.00659 0.00554 2.06637 R24 2.66338 0.02946 0.00000 0.00041 -0.00019 2.66319 R25 2.29893 0.02122 0.00000 0.00177 0.00177 2.30070 R26 2.66338 0.02904 0.00000 -0.00423 -0.00439 2.65899 R27 2.29893 0.02254 0.00000 0.00200 0.00200 2.30093 A1 2.02333 -0.01783 0.00000 0.00879 0.01044 2.03377 A2 1.90257 0.00627 0.00000 -0.01175 -0.01489 1.88768 A3 1.90262 0.01860 0.00000 0.00153 0.00150 1.90412 A4 1.88621 0.00116 0.00000 -0.03099 -0.03136 1.85485 A5 1.88621 0.00210 0.00000 0.01512 0.01356 1.89978 A6 1.85579 -0.01023 0.00000 0.01856 0.02175 1.87754 A7 2.02333 -0.01376 0.00000 -0.01646 -0.01866 2.00467 A8 1.90260 0.01859 0.00000 0.02062 0.02174 1.92434 A9 1.90259 0.00749 0.00000 -0.01577 -0.01602 1.88657 A10 1.88625 0.00068 0.00000 0.01466 0.01620 1.90245 A11 1.88618 -0.00349 0.00000 0.00147 0.00241 1.88858 A12 1.85578 -0.00972 0.00000 -0.00363 -0.00517 1.85062 A13 2.15352 0.03306 0.00000 0.01154 0.01158 2.16511 A14 2.01164 -0.01568 0.00000 -0.00155 -0.00204 2.00959 A15 2.11803 -0.01737 0.00000 -0.00999 -0.01049 2.10754 A16 2.10634 -0.01937 0.00000 0.00199 0.00183 2.10816 A17 2.12642 0.01218 0.00000 -0.00353 -0.00370 2.12271 A18 2.05043 0.00718 0.00000 0.00154 0.00133 2.05176 A19 2.10634 -0.01842 0.00000 -0.00912 -0.01028 2.09606 A20 2.05043 0.00707 0.00000 0.00606 0.00638 2.05682 A21 2.12642 0.01135 0.00000 0.00306 0.00338 2.12979 A22 2.15352 0.03634 0.00000 0.00328 0.00207 2.15559 A23 2.01164 -0.01732 0.00000 -0.00046 -0.00010 2.01154 A24 2.11803 -0.01902 0.00000 -0.00283 -0.00239 2.11563 A25 1.95294 0.04812 0.00000 0.01902 0.01005 1.96299 A26 1.96458 0.04200 0.00000 -0.00473 -0.00283 1.96174 A27 1.88467 -0.00053 0.00000 -0.01151 -0.01295 1.87172 A28 2.27554 -0.04583 0.00000 0.10751 0.10863 2.38417 A29 2.12298 0.04635 0.00000 -0.09600 -0.09857 2.02441 A30 1.88467 -0.00169 0.00000 0.00177 0.00209 1.88676 A31 2.27553 -0.04412 0.00000 0.00753 0.00764 2.28317 A32 2.12298 0.04581 0.00000 -0.00930 -0.01105 2.11193 A33 1.88960 -0.00698 0.00000 0.00039 0.00036 1.88996 A34 2.35155 0.00313 0.00000 0.00251 0.00251 2.35406 A35 2.04204 0.00385 0.00000 -0.00290 -0.00289 2.03914 A36 1.87624 0.01597 0.00000 0.00313 0.00300 1.87923 A37 1.88960 -0.00678 0.00000 0.00623 0.00688 1.89648 A38 2.35155 0.00360 0.00000 -0.00325 -0.00360 2.34794 A39 2.04204 0.00318 0.00000 -0.00298 -0.00339 2.03865 A40 1.95017 0.08858 0.00000 -0.12709 -0.12786 1.82231 A41 1.89167 0.09276 0.00000 0.01252 0.01489 1.90656 D1 0.00060 -0.00107 0.00000 -0.01194 -0.01368 -0.01308 D2 2.13281 0.00472 0.00000 0.01200 0.01147 2.14428 D3 -2.13151 0.00743 0.00000 0.01033 0.00819 -2.12331 D4 2.13274 -0.00728 0.00000 -0.05590 -0.05911 2.07363 D5 -2.01823 -0.00149 0.00000 -0.03195 -0.03396 -2.05219 D6 0.00063 0.00122 0.00000 -0.03363 -0.03723 -0.03660 D7 -2.13158 -0.00584 0.00000 -0.03939 -0.04060 -2.17218 D8 0.00063 -0.00005 0.00000 -0.01545 -0.01546 -0.01482 D9 2.01950 0.00265 0.00000 -0.01712 -0.01873 2.00077 D10 -0.00033 -0.04737 0.00000 -0.04743 -0.04676 -0.04709 D11 3.14131 -0.00574 0.00000 -0.01564 -0.01596 3.12535 D12 -2.14111 -0.04406 0.00000 -0.01376 -0.01026 -2.15137 D13 1.00053 -0.00243 0.00000 0.01802 0.02054 1.02107 D14 2.14052 -0.03376 0.00000 -0.02738 -0.02627 2.11425 D15 -1.00102 0.00787 0.00000 0.00441 0.00453 -0.99650 D16 -1.57154 0.02132 0.00000 -0.11001 -0.10958 -1.68111 D17 0.64136 0.00400 0.00000 -0.12774 -0.12634 0.51503 D18 2.66289 0.00183 0.00000 -0.11585 -0.11531 2.54757 D19 -0.00054 0.04947 0.00000 0.06794 0.06965 0.06911 D20 3.14111 0.00581 0.00000 0.02245 0.02306 -3.11902 D21 -2.14139 0.03415 0.00000 0.04083 0.04154 -2.09985 D22 1.00026 -0.00952 0.00000 -0.00465 -0.00505 0.99520 D23 2.14024 0.04694 0.00000 0.03687 0.03800 2.17824 D24 -1.00130 0.00327 0.00000 -0.00862 -0.00859 -1.00989 D25 1.67847 -0.02413 0.00000 -0.00749 -0.00851 1.66996 D26 -0.53441 -0.00956 0.00000 0.02258 0.02338 -0.51103 D27 -2.55597 -0.00375 0.00000 0.00673 0.00607 -2.54990 D28 0.00014 -0.05153 0.00000 -0.06567 -0.06634 -0.06619 D29 -3.14150 -0.03985 0.00000 -0.02881 -0.02977 3.11191 D30 -3.14151 -0.00528 0.00000 -0.01749 -0.01725 3.12443 D31 0.00003 0.00639 0.00000 0.01936 0.01932 0.01935 D32 0.00019 0.00077 0.00000 0.00249 0.00121 0.00140 D33 -3.14145 0.01155 0.00000 0.03532 0.03520 -3.10625 D34 -3.14135 -0.01041 0.00000 -0.03281 -0.03390 3.10793 D35 0.00019 0.00037 0.00000 0.00003 0.00008 0.00027 D36 -0.00008 0.04975 0.00000 0.05498 0.05555 0.05548 D37 3.14146 0.00566 0.00000 0.02131 0.02298 -3.11874 D38 3.14156 0.03850 0.00000 0.02069 0.02011 -3.12151 D39 -0.00008 -0.00559 0.00000 -0.01298 -0.01247 -0.01255 D40 0.53538 -0.01506 0.00000 0.19872 0.19793 0.73331 D41 -0.62005 -0.00674 0.00000 0.00220 0.00410 -0.61595 D42 0.00006 0.00027 0.00000 0.00715 0.00800 0.00806 D43 -3.14157 0.06611 0.00000 0.05975 0.06404 -3.07752 D44 -3.14156 -0.06276 0.00000 -0.07859 -0.08088 3.06074 D45 -0.00001 0.00308 0.00000 -0.02598 -0.02483 -0.02484 D46 -0.00007 0.00201 0.00000 -0.02592 -0.02616 -0.02623 D47 -3.14157 -0.03110 0.00000 -0.01225 -0.00909 3.13253 D48 3.14155 0.05841 0.00000 0.05078 0.04173 -3.09990 D49 0.00005 0.02530 0.00000 0.06445 0.05880 0.05885 D50 1.02604 -0.06131 0.00000 -0.12451 -0.11837 0.90767 D51 -2.11559 -0.13173 0.00000 -0.22028 -0.21282 -2.32841 D52 -0.00003 -0.00246 0.00000 0.01387 0.01254 0.01250 D53 -3.14159 0.03075 0.00000 0.00419 0.00509 -3.13649 D54 3.14159 -0.06137 0.00000 -0.03320 -0.03694 3.10465 D55 0.00004 -0.02816 0.00000 -0.04288 -0.04439 -0.04435 D56 -0.95305 0.06154 0.00000 -0.01366 -0.01014 -0.96319 D57 2.18851 0.13510 0.00000 0.04511 0.05202 2.24052 D58 -0.00001 0.00368 0.00000 -0.02988 -0.02882 -0.02883 D59 3.14155 -0.02280 0.00000 -0.02216 -0.02291 3.11864 D60 0.00005 -0.00352 0.00000 0.03412 0.03375 0.03380 D61 3.14157 0.02288 0.00000 0.02322 0.02012 -3.12150 Item Value Threshold Converged? Maximum Force 0.130156 0.000450 NO RMS Force 0.032042 0.000300 NO Maximum Displacement 0.236856 0.001800 NO RMS Displacement 0.060863 0.001200 NO Predicted change in Energy=-5.569708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.601688 3.254617 -0.071412 2 6 0 -5.672244 3.181450 1.441563 3 6 0 -4.357299 3.087345 2.123736 4 6 0 -3.166474 3.143167 1.484259 5 6 0 -3.104359 3.220927 0.051798 6 6 0 -4.241428 3.240799 -0.674760 7 1 0 -6.141437 2.362187 -0.490816 8 1 0 -6.233301 4.067062 1.848458 9 1 0 -4.404068 3.011436 3.222435 10 1 0 -2.213437 3.096794 2.033671 11 1 0 -2.110367 3.229766 -0.419785 12 1 0 -4.215106 3.278619 -1.775167 13 1 0 -6.144822 4.175071 -0.420964 14 1 0 -6.278370 2.274979 1.719734 15 6 0 -4.454550 1.136077 -0.005475 16 6 0 -4.538635 1.077108 1.352002 17 6 0 -3.147992 0.944234 1.899997 18 8 0 -2.244605 0.943986 0.818325 19 6 0 -2.997648 1.030328 -0.367145 20 1 0 -5.156617 1.169283 -0.845803 21 1 0 -5.408581 1.065283 2.014378 22 8 0 -2.376344 1.020792 -1.414258 23 8 0 -2.669662 0.849443 3.015556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516385 0.000000 3 C 2.528865 1.484350 0.000000 4 C 2.891851 2.506426 1.352816 0.000000 5 C 2.500593 2.920108 2.425001 1.435914 0.000000 6 C 1.488129 2.555303 2.805094 2.413798 1.349521 7 H 1.124127 2.150680 3.247289 3.655305 3.202453 8 H 2.178279 1.124570 2.134245 3.223608 3.705969 9 H 3.513240 2.192870 1.102311 2.137814 3.433084 10 H 3.992058 3.510143 2.145774 1.101038 2.176459 11 H 3.508747 4.019193 3.396835 2.179047 1.100222 12 H 2.196809 3.532710 3.906181 3.426636 2.138899 13 H 1.124462 2.163242 3.294523 3.683104 3.221538 14 H 2.150766 1.125370 2.124539 3.239305 3.708257 15 C 2.410080 2.785722 2.889713 2.811913 2.484530 16 C 2.810291 2.391933 2.160905 2.483730 2.888535 17 C 3.904478 3.403989 2.470912 2.237964 2.932758 18 O 4.171410 4.140456 3.280482 2.475825 2.551706 19 C 3.437434 3.879718 3.504919 2.814301 2.232852 20 H 2.268566 3.089778 3.624367 3.645007 3.037547 21 H 3.030015 2.208121 2.281642 3.102527 3.715906 22 O 4.146813 4.866940 4.551069 3.678340 2.742247 23 O 4.889889 4.114755 2.941372 2.802296 3.820571 6 7 8 9 10 6 C 0.000000 7 H 2.101387 0.000000 8 H 3.319170 2.896074 0.000000 9 H 3.907325 4.150688 2.519573 0.000000 10 H 3.386604 4.726718 4.139448 2.493855 0.000000 11 H 2.146289 4.123986 4.779599 4.309814 2.459218 12 H 1.101372 2.490011 4.222015 5.008305 4.306621 13 H 2.135458 1.814233 2.273713 4.202217 4.758540 14 H 3.288699 2.216504 1.797265 2.512665 4.159040 15 C 2.218832 2.141141 3.897652 3.733487 3.609032 16 C 2.979539 2.759779 3.472490 2.694114 3.154417 17 C 3.619280 4.085008 4.390198 2.756790 2.350484 18 O 3.389979 4.348614 5.169571 3.836323 2.472372 19 C 2.554956 3.416512 4.959849 4.334500 3.263309 20 H 2.271124 1.587105 4.100660 4.528843 4.546315 21 H 3.650558 2.914624 3.117430 2.501192 3.786338 22 O 2.992295 4.102195 5.899253 5.438129 4.027970 23 O 4.669846 5.161033 4.941124 2.779420 2.494560 11 12 13 14 15 11 H 0.000000 12 H 2.503872 0.000000 13 H 4.143721 2.522161 0.000000 14 H 4.781360 4.180752 2.865445 0.000000 15 C 3.170233 2.789198 3.502161 2.756767 0.000000 16 C 3.697249 3.838034 3.914156 2.144015 1.361357 17 C 3.417852 4.482735 4.980578 3.406265 2.318345 18 O 2.603023 4.007441 5.214157 4.342273 2.366305 19 C 2.372250 2.918826 4.449383 4.082568 1.504843 20 H 3.702259 2.489870 3.192460 3.010461 1.095515 21 H 4.635553 4.547954 4.017925 1.518786 2.234948 22 O 2.437066 2.934124 5.013734 5.159525 2.513344 23 O 4.216672 5.589304 5.911532 4.090730 3.520598 16 17 18 19 20 16 C 0.000000 17 C 1.500613 0.000000 18 O 2.359047 1.409299 0.000000 19 C 2.309176 2.273752 1.407077 0.000000 20 H 2.284896 3.409493 3.361532 2.215755 0.000000 21 H 1.093475 2.266716 3.384672 3.389023 2.873141 22 O 3.511533 3.403761 2.237785 1.217602 2.841673 23 O 2.512429 1.217480 2.239964 3.403375 4.604057 21 22 23 21 H 0.000000 22 O 4.577334 0.000000 23 O 2.924145 4.442820 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256411 0.596453 -0.295768 2 6 0 -2.132529 -0.914543 -0.264698 3 6 0 -1.012783 -1.431983 0.560964 4 6 0 -0.197895 -0.651213 1.306932 5 6 0 -0.324209 0.778900 1.281025 6 6 0 -1.264710 1.361273 0.508039 7 1 0 -2.129146 0.936547 -1.359629 8 1 0 -3.093951 -1.376791 0.091183 9 1 0 -0.904772 -2.528961 0.568938 10 1 0 0.604367 -1.080565 1.926863 11 1 0 0.385636 1.368461 1.880214 12 1 0 -1.363921 2.457013 0.457723 13 1 0 -3.291852 0.887524 0.032186 14 1 0 -1.986566 -1.275024 -1.320731 15 6 0 -0.015238 0.646959 -1.180686 16 6 0 0.075806 -0.711207 -1.160943 17 6 0 1.266507 -1.086677 -0.328421 18 8 0 1.860648 0.097189 0.152808 19 6 0 1.129967 1.182684 -0.364563 20 1 0 -0.643191 1.395541 -1.676119 21 1 0 -0.521292 -1.474997 -1.666697 22 8 0 1.518460 2.297682 -0.067232 23 8 0 1.787600 -2.136449 0.001273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628701 1.0955479 0.7687610 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 486.6490834020 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.345615604077E-01 A.U. after 14 cycles Convg = 0.4352D-08 -V/T = 1.0007 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 -0.011460558 0.028260438 -0.002611833 2 6 -0.011414951 0.031696463 -0.000197445 3 6 -0.008768426 0.033303555 0.014412696 4 6 0.010671387 0.054587736 -0.003821228 5 6 0.009437969 0.048375588 0.010985656 6 6 -0.011067787 0.028494785 -0.008461032 7 1 -0.020247253 0.014248624 -0.002319248 8 1 0.001229260 0.001925799 -0.000981005 9 1 0.000708683 0.000294192 0.001666101 10 1 0.003718354 0.006411147 0.002033370 11 1 0.003749180 0.005908597 -0.001039874 12 1 0.000557300 -0.000038741 -0.001352849 13 1 0.000475652 0.000628163 -0.000544592 14 1 -0.018876805 0.015632053 0.001694683 15 6 0.022769214 -0.058488443 -0.012141158 16 6 0.009103659 -0.058665850 -0.000635870 17 6 -0.002694294 -0.036697837 -0.003345113 18 8 0.008264197 -0.019428499 0.000074737 19 6 -0.003637758 -0.032078105 0.001355292 20 1 0.001113359 -0.022613370 0.003160377 21 1 0.006123435 -0.027176972 0.002930883 22 8 0.006266784 -0.007651239 -0.011321176 23 8 0.003979399 -0.006928083 0.010458629 ------------------------------------------------------------------- Cartesian Forces: Max 0.058665850 RMS 0.018512313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.150821770 RMS 0.026102542 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= -5.38D-02 DEPred=-5.57D-02 R= 9.65D-01 SS= 1.41D+00 RLast= 5.39D-01 DXNew= 5.0454D-01 1.6170D+00 Trust test= 9.65D-01 RLast= 5.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08716 -0.03571 -0.00133 0.00667 0.00941 Eigenvalues --- 0.01054 0.01986 0.02180 0.02208 0.02557 Eigenvalues --- 0.02668 0.02977 0.03516 0.03610 0.03750 Eigenvalues --- 0.04319 0.04677 0.04791 0.05871 0.07041 Eigenvalues --- 0.07194 0.08043 0.08941 0.11279 0.11407 Eigenvalues --- 0.11853 0.11948 0.12078 0.13171 0.15994 Eigenvalues --- 0.16700 0.17742 0.18517 0.21672 0.24878 Eigenvalues --- 0.26315 0.26952 0.30677 0.32000 0.32060 Eigenvalues --- 0.33013 0.35101 0.35290 0.35708 0.36603 Eigenvalues --- 0.36665 0.36795 0.40019 0.40693 0.41424 Eigenvalues --- 0.47843 0.48853 0.50024 0.54178 0.69251 Eigenvalues --- 0.71128 0.73697 0.92867 1.01273 1.20421 Eigenvalues --- 1.236451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.01948405D-02 EMin=-8.71644510D-02 Mixed 3 eigenvectors in step. Raw Step.Grad= 9.96D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.60D-03. Quartic linear search produced a step of 1.25800. Iteration 1 RMS(Cart)= 0.08987114 RMS(Int)= 0.00437295 Iteration 2 RMS(Cart)= 0.00431932 RMS(Int)= 0.00267304 Iteration 3 RMS(Cart)= 0.00002539 RMS(Int)= 0.00267292 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00267292 Iteration 1 RMS(Cart)= 0.00087331 RMS(Int)= 0.00029849 Iteration 2 RMS(Cart)= 0.00023492 RMS(Int)= 0.00032855 Iteration 3 RMS(Cart)= 0.00007375 RMS(Int)= 0.00034883 Iteration 4 RMS(Cart)= 0.00002335 RMS(Int)= 0.00035610 Iteration 5 RMS(Cart)= 0.00000739 RMS(Int)= 0.00035848 Iteration 6 RMS(Cart)= 0.00000234 RMS(Int)= 0.00035924 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00035948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86555 -0.00549 -0.01252 0.01229 -0.00376 2.86179 R2 2.81216 -0.01556 0.01521 0.00087 0.01630 2.82846 R3 2.12429 -0.01593 -0.00336 0.00134 -0.00119 2.12310 R4 2.12493 0.00045 -0.00255 -0.00101 -0.00356 2.12137 R5 2.80501 -0.01232 0.00623 0.00779 0.01380 2.81882 R6 2.12513 0.00055 -0.00229 -0.00097 -0.00326 2.12187 R7 2.12664 -0.02110 -0.00041 0.00580 -0.00010 2.12654 R8 2.55645 0.00391 0.02565 0.00867 0.03474 2.59119 R9 2.08307 0.00161 0.00287 0.00108 0.00395 2.08702 R10 4.08352 0.15082 0.00000 0.00000 0.00000 4.08352 R11 2.71348 -0.02211 -0.02807 -0.02084 -0.04922 2.66427 R12 2.08066 0.00396 0.00254 0.00296 0.00550 2.08616 R13 2.55023 0.00539 0.01783 0.01330 0.03041 2.58064 R14 2.07912 0.00388 0.00061 0.00423 0.00483 2.08395 R15 2.08129 0.00136 0.00064 0.00188 0.00253 2.08382 R16 4.19299 0.13807 0.00000 0.00000 0.00000 4.19299 R17 2.99919 0.02559 0.25877 -0.10636 0.15391 3.15311 R18 2.87009 0.02355 0.06863 -0.02626 0.03669 2.90678 R19 2.57259 0.03610 0.03032 0.02681 0.06186 2.63445 R20 2.84374 0.00769 0.01776 -0.01708 0.00114 2.84488 R21 2.07022 0.01377 0.01182 0.00030 0.01646 2.08668 R22 2.83575 0.00758 0.00771 -0.01279 -0.00505 2.83070 R23 2.06637 0.02103 0.00697 0.01373 0.02074 2.08711 R24 2.66319 0.01524 -0.00024 0.00612 0.00493 2.66811 R25 2.30070 0.01169 0.00223 0.00408 0.00631 2.30701 R26 2.65899 0.01547 -0.00552 0.00925 0.00327 2.66227 R27 2.30093 0.01299 0.00252 0.00430 0.00681 2.30775 A1 2.03377 -0.01255 0.01314 -0.02192 -0.01011 2.02367 A2 1.88768 0.00280 -0.01873 -0.01569 -0.03817 1.84952 A3 1.90412 0.01218 0.00188 0.02949 0.03264 1.93676 A4 1.85485 0.00189 -0.03945 0.02538 -0.01435 1.84050 A5 1.89978 0.00156 0.01706 -0.00137 0.01435 1.91412 A6 1.87754 -0.00611 0.02736 -0.01690 0.01409 1.89163 A7 2.00467 -0.00663 -0.02348 0.00798 -0.01998 1.98469 A8 1.92434 0.01142 0.02734 0.01210 0.04104 1.96538 A9 1.88657 0.00184 -0.02016 -0.01226 -0.03272 1.85385 A10 1.90245 -0.00039 0.02038 -0.00576 0.01709 1.91954 A11 1.88858 -0.00220 0.00303 -0.01059 -0.00808 1.88051 A12 1.85062 -0.00419 -0.00650 0.00817 0.00112 1.85173 A13 2.16511 0.01762 0.01457 -0.00006 0.01013 2.17523 A14 2.00959 -0.00854 -0.00257 -0.00060 -0.00423 2.00536 A15 2.10754 -0.01016 -0.01319 -0.00132 -0.01537 2.09217 A16 2.10816 -0.01195 0.00230 -0.00785 -0.00891 2.09926 A17 2.12271 0.00661 -0.00466 0.00508 0.00098 2.12369 A18 2.05176 0.00508 0.00167 0.00219 0.00420 2.05596 A19 2.09606 -0.01017 -0.01293 0.00356 -0.01393 2.08213 A20 2.05682 0.00425 0.00803 -0.00327 0.00577 2.06258 A21 2.12979 0.00568 0.00425 -0.00089 0.00434 2.13413 A22 2.15559 0.02066 0.00260 0.01121 0.00987 2.16546 A23 2.01154 -0.01012 -0.00012 -0.00438 -0.00487 2.00667 A24 2.11563 -0.01122 -0.00301 -0.00835 -0.01132 2.10432 A25 1.96299 0.03128 0.01264 -0.02228 -0.02089 1.94209 A26 1.96174 0.02484 -0.00357 -0.02017 -0.02738 1.93436 A27 1.87172 -0.00022 -0.01629 0.00681 -0.01122 1.86050 A28 2.38417 -0.03003 0.13666 -0.20004 -0.06126 2.32291 A29 2.02441 0.02773 -0.12400 0.19867 0.07069 2.09510 A30 1.88676 -0.00098 0.00263 -0.00170 0.00044 1.88720 A31 2.28317 -0.02506 0.00961 -0.12281 -0.11007 2.17310 A32 2.11193 0.02423 -0.01390 0.12716 0.10865 2.22058 A33 1.88996 -0.00318 0.00045 -0.00625 -0.00535 1.88461 A34 2.35406 0.00138 0.00316 0.00928 0.01219 2.36625 A35 2.03914 0.00190 -0.00364 -0.00293 -0.00683 2.03231 A36 1.87923 0.00809 0.00377 0.01215 0.01583 1.89507 A37 1.89648 -0.00369 0.00866 -0.01010 -0.00048 1.89600 A38 2.34794 0.00217 -0.00453 0.01333 0.00822 2.35616 A39 2.03865 0.00174 -0.00426 -0.00277 -0.00764 2.03101 A40 1.82231 0.04865 -0.16084 0.21594 0.05448 1.87679 A41 1.90656 0.05380 0.01873 0.12994 0.15485 2.06141 D1 -0.01308 -0.00118 -0.01721 0.00658 -0.01243 -0.02551 D2 2.14428 0.00248 0.01443 0.01460 0.02864 2.17292 D3 -2.12331 0.00466 0.01031 0.02394 0.03267 -2.09065 D4 2.07363 -0.00488 -0.07436 0.01313 -0.06442 2.00921 D5 -2.05219 -0.00123 -0.04272 0.02115 -0.02336 -2.07555 D6 -0.03660 0.00096 -0.04684 0.03049 -0.01933 -0.05593 D7 -2.17218 -0.00399 -0.05108 0.00034 -0.05194 -2.22412 D8 -0.01482 -0.00034 -0.01944 0.00835 -0.01087 -0.02570 D9 2.00077 0.00184 -0.02356 0.01769 -0.00685 1.99392 D10 -0.04709 -0.02889 -0.05882 -0.07690 -0.13500 -0.18209 D11 3.12535 -0.00389 -0.02008 -0.02108 -0.04159 3.08377 D12 -2.15137 -0.02596 -0.01291 -0.06193 -0.07047 -2.22184 D13 1.02107 -0.00095 0.02584 -0.00611 0.02294 1.04401 D14 2.11425 -0.02059 -0.03305 -0.05475 -0.08631 2.02794 D15 -0.99650 0.00441 0.00570 0.00107 0.00710 -0.98939 D16 -1.68111 0.01208 -0.13785 0.08592 -0.04905 -1.73017 D17 0.51503 -0.00027 -0.15893 0.06565 -0.09049 0.42453 D18 2.54757 -0.00048 -0.14507 0.06856 -0.07437 2.47320 D19 0.06911 0.03128 0.08762 0.06501 0.15443 0.22355 D20 -3.11902 0.00455 0.02900 0.01611 0.04544 -3.07358 D21 -2.09985 0.02134 0.05226 0.04773 0.10095 -1.99889 D22 0.99520 -0.00540 -0.00636 -0.00117 -0.00804 0.98716 D23 2.17824 0.02765 0.04781 0.04674 0.09506 2.27330 D24 -1.00989 0.00092 -0.01081 -0.00216 -0.01393 -1.02382 D25 1.66996 -0.01532 -0.01070 -0.03329 -0.04514 1.62482 D26 -0.51103 -0.00696 0.02942 -0.02870 0.00309 -0.50794 D27 -2.54990 -0.00328 0.00763 -0.02105 -0.01335 -2.56325 D28 -0.06619 -0.03211 -0.08345 -0.07045 -0.15493 -0.22113 D29 3.11191 -0.02356 -0.03745 -0.05129 -0.08992 3.02200 D30 3.12443 -0.00405 -0.02170 -0.01896 -0.04121 3.08323 D31 0.01935 0.00451 0.02430 0.00020 0.02381 0.04316 D32 0.00140 0.00026 0.00153 -0.00249 -0.00267 -0.00127 D33 -3.10625 0.00817 0.04428 0.01692 0.06112 -3.04514 D34 3.10793 -0.00791 -0.04265 -0.02082 -0.06527 3.04266 D35 0.00027 0.00001 0.00010 -0.00141 -0.00148 -0.00120 D36 0.05548 0.03054 0.06989 0.07782 0.14833 0.20381 D37 -3.11874 0.00416 0.02891 0.01888 0.05009 -3.06865 D38 -3.12151 0.02224 0.02529 0.05754 0.08182 -3.03969 D39 -0.01255 -0.00414 -0.01568 -0.00140 -0.01642 -0.02896 D40 0.73331 -0.00413 0.24899 -0.18720 0.06317 0.79648 D41 -0.61595 -0.00266 0.00516 0.08736 0.09403 -0.52192 D42 0.00806 0.00030 0.01006 -0.00856 0.00246 0.01053 D43 -3.07752 0.03784 0.08057 -0.06992 0.01481 -3.06271 D44 3.06074 -0.03649 -0.10174 0.08883 -0.01621 3.04454 D45 -0.02484 0.00105 -0.03124 0.02747 -0.00386 -0.02870 D46 -0.02623 0.00025 -0.03291 0.02131 -0.01196 -0.03819 D47 3.13253 -0.01658 -0.01143 -0.01405 -0.02207 3.11045 D48 -3.09990 0.03140 0.05250 -0.03203 0.01082 -3.08908 D49 0.05885 0.01457 0.07397 -0.06739 0.00071 0.05956 D50 0.90767 -0.03548 -0.14891 0.05946 -0.08118 0.82649 D51 -2.32841 -0.07587 -0.26773 0.15401 -0.10584 -2.43425 D52 0.01250 -0.00069 0.01577 -0.00656 0.00778 0.02028 D53 -3.13649 0.01706 0.00641 0.01194 0.01991 -3.11658 D54 3.10465 -0.03561 -0.04647 0.03858 -0.01352 3.09112 D55 -0.04435 -0.01786 -0.05584 0.05708 -0.00139 -0.04574 D56 -0.96319 0.03387 -0.01276 -0.02511 -0.03823 -1.00142 D57 2.24052 0.07644 0.06544 -0.08840 -0.01873 2.22180 D58 -0.02883 0.00067 -0.03626 0.01968 -0.01570 -0.04453 D59 3.11864 -0.01342 -0.02882 0.00493 -0.02527 3.09337 D60 0.03380 -0.00048 0.04246 -0.02499 0.01750 0.05130 D61 -3.12150 0.01298 0.02531 0.00346 0.02564 -3.09586 Item Value Threshold Converged? Maximum Force 0.073342 0.000450 NO RMS Force 0.018399 0.000300 NO Maximum Displacement 0.361199 0.001800 NO RMS Displacement 0.089124 0.001200 NO Predicted change in Energy=-4.771529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.655733 3.311973 -0.056773 2 6 0 -5.715680 3.246054 1.454999 3 6 0 -4.381087 3.086726 2.101922 4 6 0 -3.179961 3.252869 1.461705 5 6 0 -3.129389 3.333746 0.055065 6 6 0 -4.288335 3.243369 -0.661579 7 1 0 -6.193283 2.397761 -0.427591 8 1 0 -6.257768 4.120857 1.904045 9 1 0 -4.407600 2.968751 3.199684 10 1 0 -2.222569 3.232632 2.010969 11 1 0 -2.139325 3.374039 -0.428953 12 1 0 -4.266774 3.235029 -1.764045 13 1 0 -6.193771 4.219222 -0.440955 14 1 0 -6.329188 2.336649 1.705855 15 6 0 -4.371866 1.117277 -0.032315 16 6 0 -4.475404 1.060558 1.356767 17 6 0 -3.105576 0.829668 1.917208 18 8 0 -2.196120 0.779117 0.838407 19 6 0 -2.918903 0.905007 -0.364291 20 1 0 -5.118984 1.190243 -0.842133 21 1 0 -5.426690 1.108851 1.915809 22 8 0 -2.271137 0.829654 -1.396797 23 8 0 -2.633892 0.680702 3.033326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514396 0.000000 3 C 2.517026 1.491654 0.000000 4 C 2.904947 2.535738 1.371199 0.000000 5 C 2.528912 2.942177 2.411926 1.409870 0.000000 6 C 1.496754 2.552886 2.769491 2.395187 1.365615 7 H 1.123499 2.119398 3.187030 3.657972 3.239826 8 H 2.204892 1.122845 2.151862 3.228307 3.718201 9 H 3.504304 2.198157 1.104401 2.146717 3.414040 10 H 4.008549 3.537105 2.165356 1.103948 2.158265 11 H 3.536594 4.044252 3.393137 2.161526 1.102781 12 H 2.202250 3.530113 3.870499 3.403960 2.147685 13 H 1.122578 2.184095 3.321835 3.692831 3.228085 14 H 2.124065 1.125316 2.124754 3.288875 3.736043 15 C 2.542755 2.923976 2.904098 2.865918 2.542463 16 C 2.908631 2.514821 2.160905 2.548610 2.945091 17 C 4.069612 3.586810 2.599108 2.466763 3.120665 18 O 4.380141 4.342035 3.419885 2.734208 2.830327 19 C 3.657635 4.075817 3.602789 2.985777 2.473649 20 H 2.325216 3.139940 3.578911 3.649919 3.059095 21 H 2.966022 2.205333 2.244975 3.138601 3.700016 22 O 4.406026 5.082973 4.667687 3.856030 3.019103 23 O 5.060021 4.309241 3.115952 3.063369 4.019228 6 7 8 9 10 6 C 0.000000 7 H 2.097291 0.000000 8 H 3.351280 2.899956 0.000000 9 H 3.872853 4.083113 2.535576 0.000000 10 H 3.377872 4.733936 4.133184 2.501408 0.000000 11 H 2.165511 4.169856 4.791888 4.298411 2.445434 12 H 1.102708 2.489692 4.266572 4.972860 4.292961 13 H 2.152126 1.821510 2.347935 4.243623 4.770297 14 H 3.254529 2.138643 1.796602 2.514672 4.214285 15 C 2.218832 2.261292 4.040744 3.724923 3.642693 16 C 2.978821 2.814809 3.583540 2.653703 3.197053 17 C 3.724918 4.182216 4.557237 2.813483 2.561782 18 O 3.563687 4.494449 5.366544 3.906504 2.719437 19 C 2.726107 3.599151 5.160916 4.379175 3.397731 20 H 2.222139 1.668551 4.174545 4.472744 4.549810 21 H 3.534819 2.782171 3.124581 2.479134 3.845244 22 O 3.230426 4.333768 6.133580 5.501623 4.170076 23 O 4.791322 5.253141 5.122734 2.899807 2.779703 11 12 13 14 15 11 H 0.000000 12 H 2.515518 0.000000 13 H 4.141619 2.536241 0.000000 14 H 4.815448 4.135317 2.858533 0.000000 15 C 3.199146 2.737665 3.620551 2.887769 0.000000 16 C 3.741424 3.809372 4.020167 2.277451 1.394089 17 C 3.593319 4.548161 5.156254 3.564735 2.342403 18 O 2.888434 4.134232 5.426998 4.501180 2.367780 19 C 2.589989 3.033986 4.659899 4.238531 1.505446 20 H 3.717264 2.399445 3.238954 3.044845 1.104226 21 H 4.629877 4.405380 3.977079 1.538203 2.215382 22 O 2.725435 3.146946 5.271609 5.325904 2.521428 23 O 4.414299 5.675003 6.104464 4.261402 3.550958 16 17 18 19 20 16 C 0.000000 17 C 1.497943 0.000000 18 O 2.354367 1.411906 0.000000 19 C 2.325710 2.290362 1.408810 0.000000 20 H 2.294814 3.434791 3.396524 2.269372 0.000000 21 H 1.104449 2.337845 3.421419 3.395498 2.776248 22 O 3.534717 3.417444 2.237034 1.221208 2.923681 23 O 2.519188 1.220817 2.240312 3.416920 4.631900 21 22 23 21 H 0.000000 22 O 4.583539 0.000000 23 O 3.038400 4.447446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333206 0.651020 -0.391482 2 6 0 -2.255887 -0.860462 -0.338198 3 6 0 -1.139545 -1.374623 0.507054 4 6 0 -0.407226 -0.611183 1.379439 5 6 0 -0.496276 0.795337 1.340643 6 6 0 -1.317787 1.387900 0.424732 7 1 0 -2.122338 0.933901 -1.458141 8 1 0 -3.224920 -1.331364 -0.021955 9 1 0 -1.023236 -2.472882 0.505940 10 1 0 0.333863 -1.061470 2.062615 11 1 0 0.175365 1.377832 1.993117 12 1 0 -1.351957 2.485969 0.329641 13 1 0 -3.363392 1.010128 -0.127024 14 1 0 -2.072443 -1.203204 -1.394234 15 6 0 0.100324 0.680276 -1.128152 16 6 0 0.133337 -0.713292 -1.109090 17 6 0 1.319784 -1.140386 -0.300531 18 8 0 1.964368 0.022232 0.175188 19 6 0 1.289835 1.149541 -0.333658 20 1 0 -0.536147 1.412660 -1.655251 21 1 0 -0.566492 -1.363410 -1.663521 22 8 0 1.762410 2.238881 -0.048421 23 8 0 1.822170 -2.207728 0.013767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587095 0.9889971 0.7172085 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.0083028605 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.103025493402E-01 A.U. after 15 cycles Convg = 0.3860D-08 -V/T = 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001436601 0.012517127 -0.004411779 2 6 0.001922779 0.016322394 0.001078962 3 6 0.003917423 0.027851762 0.008346673 4 6 -0.003340152 0.020674297 0.018311509 5 6 -0.001843940 0.018368928 -0.012222049 6 6 -0.002470142 0.023992167 -0.001455364 7 1 -0.017057347 0.010038589 -0.005102444 8 1 0.002960058 0.002340117 -0.002937716 9 1 0.000588556 -0.000380438 -0.000156172 10 1 -0.001279144 0.001395634 0.002135918 11 1 -0.000843289 0.001400818 -0.002024463 12 1 0.000292491 -0.000244094 -0.000107470 13 1 0.001641554 0.000277046 0.000825440 14 1 -0.015972109 0.012177188 0.004869019 15 6 0.019931216 -0.035410250 0.011319482 16 6 0.002068920 -0.030375256 -0.026215945 17 6 -0.006856127 -0.013818598 -0.005787069 18 8 0.001289113 -0.005874752 0.001338394 19 6 -0.007581935 -0.008796808 0.001811324 20 1 0.007766769 -0.021406911 0.006697023 21 1 0.015690758 -0.028898414 0.004201635 22 8 -0.000936571 -0.001493983 0.000730545 23 8 -0.001325481 -0.000656563 -0.001245450 ------------------------------------------------------------------- Cartesian Forces: Max 0.035410250 RMS 0.011768146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.069527902 RMS 0.010113350 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. Eigenvalues --- -0.08534 -0.04122 -0.00143 0.00664 0.00948 Eigenvalues --- 0.01077 0.01984 0.02192 0.02205 0.02543 Eigenvalues --- 0.02670 0.02981 0.03503 0.03602 0.03755 Eigenvalues --- 0.04333 0.04653 0.04780 0.05871 0.07034 Eigenvalues --- 0.07198 0.08310 0.09013 0.11150 0.11300 Eigenvalues --- 0.11821 0.11900 0.12003 0.13154 0.16225 Eigenvalues --- 0.16566 0.17721 0.18357 0.21640 0.24816 Eigenvalues --- 0.25037 0.26919 0.30454 0.31984 0.32017 Eigenvalues --- 0.32956 0.35088 0.35302 0.35998 0.36522 Eigenvalues --- 0.36620 0.36795 0.39997 0.40679 0.41844 Eigenvalues --- 0.47105 0.47705 0.49533 0.52838 0.63055 Eigenvalues --- 0.70497 0.74575 0.82543 1.00769 1.20318 Eigenvalues --- 1.235001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.53424840D-02 EMin=-8.53372729D-02 Mixed 3 eigenvectors in step. Raw Step.Grad= 6.21D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.53D-03. Quartic linear search produced a step of 0.81863. Iteration 1 RMS(Cart)= 0.08445511 RMS(Int)= 0.01359030 Iteration 2 RMS(Cart)= 0.03531694 RMS(Int)= 0.00356753 Iteration 3 RMS(Cart)= 0.00086088 RMS(Int)= 0.00352996 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00352996 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00352996 Iteration 1 RMS(Cart)= 0.00136274 RMS(Int)= 0.00042223 Iteration 2 RMS(Cart)= 0.00032444 RMS(Int)= 0.00046308 Iteration 3 RMS(Cart)= 0.00009576 RMS(Int)= 0.00048897 Iteration 4 RMS(Cart)= 0.00002866 RMS(Int)= 0.00049771 Iteration 5 RMS(Cart)= 0.00000859 RMS(Int)= 0.00050041 Iteration 6 RMS(Cart)= 0.00000257 RMS(Int)= 0.00050123 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00050148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 0.00144 -0.00308 -0.01095 -0.01903 2.84276 R2 2.82846 -0.00821 0.01334 0.00541 0.01901 2.84746 R3 2.12310 0.00311 -0.00097 -0.00906 -0.00955 2.11355 R4 2.12137 -0.00085 -0.00291 -0.00145 -0.00437 2.11700 R5 2.81882 -0.00384 0.01130 -0.01125 0.00010 2.81892 R6 2.12187 -0.00078 -0.00267 -0.00134 -0.00401 2.11786 R7 2.12654 0.00133 -0.00008 -0.01062 -0.01858 2.10796 R8 2.59119 -0.00846 0.02844 0.00118 0.02983 2.62102 R9 2.08702 -0.00013 0.00323 -0.00206 0.00118 2.08819 R10 4.08352 0.06953 0.00000 0.00000 0.00000 4.08352 R11 2.66427 0.00787 -0.04029 0.00330 -0.03754 2.62673 R12 2.08616 -0.00007 0.00450 0.00136 0.00587 2.09202 R13 2.58064 -0.00308 0.02490 -0.00814 0.01598 2.59662 R14 2.08395 0.00018 0.00396 -0.00198 0.00198 2.08593 R15 2.08382 0.00012 0.00207 -0.00496 -0.00289 2.08093 R16 4.19299 0.05951 0.00000 0.00000 0.00000 4.19299 R17 3.15311 0.01944 0.12600 0.13817 0.26194 3.41505 R18 2.90678 0.02174 0.03004 -0.11760 -0.09327 2.81351 R19 2.63445 -0.00541 0.05064 -0.00389 0.05308 2.68753 R20 2.84488 -0.00652 0.00093 0.01328 0.01436 2.85924 R21 2.08668 -0.00072 0.01348 0.00704 0.02586 2.11254 R22 2.83070 -0.00618 -0.00413 -0.00059 -0.00452 2.82618 R23 2.08711 0.00271 0.01698 -0.00374 0.01439 2.10150 R24 2.66811 -0.00031 0.00403 -0.00001 0.00336 2.67148 R25 2.30701 -0.00157 0.00516 -0.00207 0.00309 2.31010 R26 2.66227 0.00057 0.00268 -0.01124 -0.00901 2.65326 R27 2.30775 -0.00102 0.00558 -0.00174 0.00384 2.31159 A1 2.02367 -0.00537 -0.00827 0.04416 0.03162 2.05528 A2 1.84952 -0.00001 -0.03124 -0.02997 -0.06678 1.78274 A3 1.93676 0.00497 0.02672 -0.02071 0.00951 1.94626 A4 1.84050 0.00252 -0.01175 -0.03538 -0.04524 1.79526 A5 1.91412 -0.00032 0.01174 0.00219 0.01144 1.92556 A6 1.89163 -0.00183 0.01154 0.03920 0.05517 1.94680 A7 1.98469 0.00140 -0.01635 -0.01377 -0.03585 1.94884 A8 1.96538 0.00305 0.03360 0.01711 0.05194 2.01732 A9 1.85385 -0.00135 -0.02678 -0.03562 -0.06142 1.79243 A10 1.91954 -0.00244 0.01399 0.01123 0.02921 1.94876 A11 1.88051 -0.00149 -0.00661 0.03034 0.01934 1.89985 A12 1.85173 0.00063 0.00092 -0.01003 -0.00845 1.84329 A13 2.17523 0.00251 0.00829 -0.02470 -0.02384 2.15139 A14 2.00536 -0.00120 -0.00346 0.01355 0.00883 2.01419 A15 2.09217 -0.00263 -0.01259 0.00942 -0.00357 2.08859 A16 2.09926 -0.00503 -0.00729 0.02755 0.01442 2.11367 A17 2.12369 0.00018 0.00080 -0.01131 -0.00921 2.11448 A18 2.05596 0.00451 0.00344 -0.01826 -0.01423 2.04173 A19 2.08213 -0.00204 -0.01140 0.00135 -0.01713 2.06499 A20 2.06258 0.00284 0.00472 -0.00673 -0.00063 2.06195 A21 2.13413 -0.00111 0.00355 0.00326 0.00785 2.14198 A22 2.16546 0.00469 0.00808 -0.04282 -0.03877 2.12670 A23 2.00667 -0.00251 -0.00399 0.01877 0.01406 2.02073 A24 2.10432 -0.00311 -0.00926 0.02517 0.01585 2.12017 A25 1.94209 0.00861 -0.01710 0.02122 -0.01138 1.93071 A26 1.93436 0.00672 -0.02242 0.01012 -0.02182 1.91254 A27 1.86050 0.00278 -0.00919 -0.01498 -0.02517 1.83533 A28 2.32291 -0.01021 -0.05015 0.15518 0.10829 2.43120 A29 2.09510 0.00643 0.05787 -0.14210 -0.08696 2.00814 A30 1.88720 -0.00110 0.00036 0.00880 0.00756 1.89476 A31 2.17310 0.00014 -0.09010 -0.02976 -0.11305 2.06006 A32 2.22058 0.00011 0.08894 0.02282 0.10614 2.32672 A33 1.88461 0.00194 -0.00438 -0.00036 -0.00386 1.88075 A34 2.36625 -0.00172 0.00998 0.00118 0.01069 2.37695 A35 2.03231 -0.00024 -0.00559 -0.00081 -0.00688 2.02543 A36 1.89507 -0.00312 0.01296 -0.00493 0.00830 1.90337 A37 1.89600 -0.00052 -0.00039 0.01066 0.01097 1.90697 A38 2.35616 0.00004 0.00673 -0.01136 -0.00507 2.35109 A39 2.03101 0.00050 -0.00626 0.00055 -0.00619 2.02482 A40 1.87679 0.01540 0.04460 -0.21087 -0.17234 1.70446 A41 2.06141 0.01314 0.12677 0.03868 0.17540 2.23681 D1 -0.02551 -0.00108 -0.01017 -0.02035 -0.03297 -0.05848 D2 2.17292 -0.00069 0.02344 -0.00195 0.02143 2.19435 D3 -2.09065 0.00084 0.02674 -0.02651 -0.00082 -2.09147 D4 2.00921 -0.00097 -0.05274 -0.06018 -0.11731 1.89190 D5 -2.07555 -0.00059 -0.01912 -0.04177 -0.06291 -2.13846 D6 -0.05593 0.00095 -0.01582 -0.06634 -0.08516 -0.14109 D7 -2.22412 -0.00057 -0.04252 -0.04168 -0.08594 -2.31006 D8 -0.02570 -0.00018 -0.00890 -0.02328 -0.03154 -0.05723 D9 1.99392 0.00136 -0.00560 -0.04784 -0.05379 1.94014 D10 -0.18209 -0.01015 -0.11052 -0.00252 -0.11301 -0.29510 D11 3.08377 -0.00128 -0.03404 -0.01504 -0.05100 3.03277 D12 -2.22184 -0.00888 -0.05769 0.03443 -0.01661 -2.23845 D13 1.04401 -0.00001 0.01878 0.02191 0.04541 1.08942 D14 2.02794 -0.00794 -0.07066 0.00657 -0.06178 1.96615 D15 -0.98939 0.00093 0.00581 -0.00595 0.00023 -0.98916 D16 -1.73017 0.00618 -0.04016 -0.15012 -0.18402 -1.91419 D17 0.42453 0.00125 -0.07408 -0.13296 -0.20011 0.22443 D18 2.47320 0.00130 -0.06088 -0.12977 -0.18505 2.28815 D19 0.22355 0.01236 0.12642 0.03571 0.16382 0.38737 D20 -3.07358 0.00228 0.03720 0.02417 0.06138 -3.01220 D21 -1.99889 0.00916 0.08264 0.01422 0.09782 -1.90107 D22 0.98716 -0.00092 -0.00658 0.00269 -0.00462 0.98255 D23 2.27330 0.01052 0.07782 0.00346 0.08067 2.35397 D24 -1.02382 0.00044 -0.01141 -0.00808 -0.02177 -1.04559 D25 1.62482 -0.00736 -0.03696 -0.02951 -0.06733 1.55749 D26 -0.50794 -0.00744 0.00253 -0.00976 -0.00233 -0.51027 D27 -2.56325 -0.00419 -0.01093 -0.03265 -0.04177 -2.60502 D28 -0.22113 -0.01187 -0.12683 -0.03016 -0.15929 -0.38042 D29 3.02200 -0.00817 -0.07361 -0.00534 -0.08099 2.94101 D30 3.08323 -0.00148 -0.03373 -0.01823 -0.05362 3.02961 D31 0.04316 0.00223 0.01949 0.00660 0.02469 0.06785 D32 -0.00127 0.00036 -0.00219 0.00018 -0.00480 -0.00607 D33 -3.04514 0.00388 0.05003 0.02377 0.07308 -2.97205 D34 3.04266 -0.00343 -0.05343 -0.02343 -0.07977 2.96289 D35 -0.00120 0.00009 -0.00121 0.00016 -0.00188 -0.00309 D36 0.20381 0.01118 0.12143 0.01153 0.13372 0.33753 D37 -3.06865 0.00192 0.04101 0.02392 0.06778 -3.00087 D38 -3.03969 0.00774 0.06698 -0.01365 0.05146 -2.98823 D39 -0.02896 -0.00152 -0.01344 -0.00126 -0.01449 -0.04345 D40 0.79648 -0.00161 0.05171 0.27055 0.32028 1.11676 D41 -0.52192 -0.00315 0.07698 0.05672 0.13608 -0.38584 D42 0.01053 -0.00054 0.00202 0.02000 0.02269 0.03322 D43 -3.06271 0.01203 0.01213 -0.00871 0.00788 -3.05483 D44 3.04454 -0.01141 -0.01327 -0.01390 -0.02625 3.01829 D45 -0.02870 0.00116 -0.00316 -0.04261 -0.04106 -0.06976 D46 -0.03819 0.00021 -0.00979 -0.02325 -0.03339 -0.07159 D47 3.11045 -0.00487 -0.01807 0.00438 -0.01181 3.09865 D48 -3.08908 0.01058 0.00886 -0.01538 -0.01164 -3.10072 D49 0.05956 0.00549 0.00058 0.01226 0.00995 0.06951 D50 0.82649 -0.00529 -0.06645 -0.13669 -0.19403 0.63246 D51 -2.43425 -0.01768 -0.08664 -0.16496 -0.24175 -2.67600 D52 0.02028 0.00073 0.00637 -0.01084 -0.00548 0.01480 D53 -3.11658 0.00557 0.01630 -0.01529 0.00242 -3.11416 D54 3.09112 -0.01228 -0.01107 0.01620 0.00029 3.09142 D55 -0.04574 -0.00744 -0.00114 0.01176 0.00820 -0.03754 D56 -1.00142 0.00507 -0.03129 -0.05428 -0.08849 -1.08990 D57 2.22180 0.02013 -0.01533 -0.08741 -0.10032 2.12148 D58 -0.04453 -0.00049 -0.01285 -0.00397 -0.01645 -0.06098 D59 3.09337 -0.00428 -0.02069 -0.00049 -0.02248 3.07088 D60 0.05130 0.00009 0.01432 0.01662 0.03156 0.08285 D61 -3.09586 0.00410 0.02099 -0.00526 0.01447 -3.08139 Item Value Threshold Converged? Maximum Force 0.018857 0.000450 NO RMS Force 0.005775 0.000300 NO Maximum Displacement 0.360390 0.001800 NO RMS Displacement 0.107890 0.001200 NO Predicted change in Energy=-1.008411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.684097 3.344322 -0.004389 2 6 0 -5.727366 3.295367 1.498515 3 6 0 -4.371097 3.081847 2.081722 4 6 0 -3.197009 3.382974 1.407511 5 6 0 -3.169037 3.476945 0.020969 6 6 0 -4.335565 3.256463 -0.670891 7 1 0 -6.164318 2.374073 -0.285316 8 1 0 -6.261930 4.145961 1.995253 9 1 0 -4.346175 2.908158 3.172727 10 1 0 -2.221711 3.390629 1.931245 11 1 0 -2.186478 3.556190 -0.475751 12 1 0 -4.348074 3.187775 -1.769855 13 1 0 -6.259286 4.218817 -0.403660 14 1 0 -6.351202 2.392095 1.696576 15 6 0 -4.310050 1.122358 -0.064127 16 6 0 -4.459172 1.051081 1.348415 17 6 0 -3.132141 0.715400 1.950889 18 8 0 -2.195277 0.607736 0.897704 19 6 0 -2.861345 0.773908 -0.327072 20 1 0 -4.943027 1.236603 -0.978465 21 1 0 -5.477190 1.189287 1.774122 22 8 0 -2.177509 0.638944 -1.332291 23 8 0 -2.699977 0.513821 3.076497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504323 0.000000 3 C 2.478855 1.491706 0.000000 4 C 2.860168 2.533508 1.386983 0.000000 5 C 2.518682 2.959925 2.418212 1.390003 0.000000 6 C 1.506813 2.577779 2.758375 2.373198 1.374071 7 H 1.118444 2.054693 3.052779 3.562088 3.206532 8 H 2.230489 1.120722 2.171421 3.212683 3.729794 9 H 3.474815 2.204678 1.105025 2.159172 3.412147 10 H 3.966981 3.533546 2.176660 1.107051 2.134017 11 H 3.535592 4.062467 3.396797 2.144260 1.103827 12 H 2.219535 3.549121 3.853102 3.385071 2.163515 13 H 1.120268 2.180359 3.321909 3.654656 3.206294 14 H 2.060351 1.115482 2.131881 3.318786 3.756425 15 C 2.613178 3.028630 2.906543 2.918041 2.617868 16 C 2.930781 2.582182 2.160905 2.652221 3.051455 17 C 4.152930 3.687284 2.674359 2.723127 3.369285 18 O 4.524880 4.478837 3.501045 2.994214 3.154241 19 C 3.831330 4.231383 3.661724 3.150980 2.742667 20 H 2.437312 3.314984 3.618946 3.653541 3.027381 21 H 2.801801 2.138719 2.213559 3.185262 3.692492 22 O 4.623696 5.260374 4.736570 4.009439 3.296771 23 O 5.138926 4.403647 3.221331 3.356277 4.282099 6 7 8 9 10 6 C 0.000000 7 H 2.066790 0.000000 8 H 3.407406 2.889656 0.000000 9 H 3.859382 3.943216 2.566851 0.000000 10 H 3.355219 4.635805 4.110718 2.507470 0.000000 11 H 2.178644 4.154140 4.802395 4.289012 2.412940 12 H 1.101179 2.482883 4.330935 4.950485 4.273255 13 H 2.167543 1.850974 2.400020 4.262436 4.737055 14 H 3.227201 1.990765 1.781355 2.542731 4.254979 15 C 2.218832 2.248116 4.146451 3.696973 3.672564 16 C 2.992756 2.706827 3.639591 2.605689 3.289288 17 C 3.844342 4.116541 4.643953 2.788360 2.825972 18 O 3.749277 4.502529 5.501029 3.885104 2.968737 19 C 2.907682 3.670409 5.322398 4.359855 3.515161 20 H 2.131536 1.807165 4.364271 4.514722 4.528995 21 H 3.399208 2.473287 3.067024 2.487932 3.933032 22 O 3.456308 4.472301 6.328840 5.490686 4.269004 23 O 4.923428 5.173392 5.200869 2.907245 3.133108 11 12 13 14 15 11 H 0.000000 12 H 2.546160 0.000000 13 H 4.126988 2.565593 0.000000 14 H 4.839323 4.081883 2.785023 0.000000 15 C 3.256152 2.678973 3.674624 2.979699 0.000000 16 C 3.842954 3.781721 4.042862 2.345061 1.422180 17 C 3.853952 4.629802 5.253272 3.638453 2.369257 18 O 3.252666 4.290338 5.590136 4.592804 2.379542 19 C 2.866818 3.180997 4.839346 4.346583 1.513045 20 H 3.637549 2.187998 3.310066 3.236349 1.117911 21 H 4.636048 4.222396 3.812147 1.488845 2.178499 22 O 3.040405 3.376293 5.508063 5.446769 2.527778 23 O 4.705120 5.775238 6.205414 4.331690 3.581365 16 17 18 19 20 16 C 0.000000 17 C 1.495550 0.000000 18 O 2.350514 1.413685 0.000000 19 C 2.331766 2.294746 1.404043 0.000000 20 H 2.383884 3.483113 3.386091 2.229753 0.000000 21 H 1.112064 2.398973 3.446340 3.380858 2.804336 22 O 3.544296 3.420006 2.230284 1.223239 2.851400 23 O 2.523822 1.222453 2.238455 3.417304 4.690032 21 22 23 21 H 0.000000 22 O 4.565148 0.000000 23 O 3.140914 4.441401 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370406 0.601951 -0.517909 2 6 0 -2.300813 -0.895742 -0.395196 3 6 0 -1.186230 -1.323712 0.499084 4 6 0 -0.622899 -0.498403 1.460980 5 6 0 -0.730623 0.884615 1.372851 6 6 0 -1.405251 1.418855 0.301621 7 1 0 -2.012214 0.769187 -1.564163 8 1 0 -3.263185 -1.404773 -0.129214 9 1 0 -0.996996 -2.411877 0.533245 10 1 0 0.066524 -0.900644 2.228092 11 1 0 -0.131428 1.498778 2.067258 12 1 0 -1.411058 2.502933 0.108393 13 1 0 -3.416255 0.977595 -0.376164 14 1 0 -2.069673 -1.216757 -1.438184 15 6 0 0.180873 0.701918 -1.074399 16 6 0 0.189747 -0.720087 -1.053924 17 6 0 1.373291 -1.177431 -0.262263 18 8 0 2.052367 -0.027489 0.201413 19 6 0 1.420684 1.116276 -0.312507 20 1 0 -0.377223 1.539019 -1.561754 21 1 0 -0.594117 -1.256016 -1.632738 22 8 0 1.947032 2.186928 -0.042367 23 8 0 1.865025 -2.252799 0.047854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2517653 0.9122780 0.6786682 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.3451534247 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.707856845207E-02 A.U. after 15 cycles Convg = 0.4908D-08 -V/T = 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006755956 0.006175542 -0.017426763 2 6 0.010990124 0.014031191 0.003924214 3 6 0.015285016 0.029305640 0.005917762 4 6 -0.007952756 0.002261622 0.039783905 5 6 -0.005270918 0.003165826 -0.027046817 6 6 -0.002610628 0.026928635 0.007865463 7 1 -0.021369051 0.004995088 -0.012933462 8 1 0.005196797 0.004332430 -0.004549622 9 1 0.000761139 -0.000286832 -0.001183767 10 1 -0.003875952 0.000894417 0.003181130 11 1 -0.002642346 0.001625165 -0.002922666 12 1 -0.000000805 0.001597232 0.000077634 13 1 0.001664651 -0.001098880 -0.000561179 14 1 -0.019536214 0.005653287 0.014316082 15 6 0.032461791 -0.030148336 0.020366099 16 6 -0.004326032 -0.007767845 -0.053565838 17 6 -0.010475737 -0.006686355 -0.008285844 18 8 -0.000161204 -0.004286007 0.005157747 19 6 -0.008806596 0.003903594 -0.000095065 20 1 0.001843645 -0.020641476 0.020026605 21 1 0.020916843 -0.036317460 0.010233462 22 8 -0.004407444 -0.000129540 0.004367685 23 8 -0.004440279 0.002493061 -0.006646762 ------------------------------------------------------------------- Cartesian Forces: Max 0.053565838 RMS 0.014712859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041749608 RMS 0.008547872 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 2 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.61642. Iteration 1 RMS(Cart)= 0.07111394 RMS(Int)= 0.00360830 Iteration 2 RMS(Cart)= 0.00609397 RMS(Int)= 0.00075960 Iteration 3 RMS(Cart)= 0.00002974 RMS(Int)= 0.00075934 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00075934 Iteration 1 RMS(Cart)= 0.00032227 RMS(Int)= 0.00011278 Iteration 2 RMS(Cart)= 0.00008836 RMS(Int)= 0.00012409 Iteration 3 RMS(Cart)= 0.00002727 RMS(Int)= 0.00013158 Iteration 4 RMS(Cart)= 0.00000847 RMS(Int)= 0.00013421 Iteration 5 RMS(Cart)= 0.00000263 RMS(Int)= 0.00013506 Iteration 6 RMS(Cart)= 0.00000082 RMS(Int)= 0.00013532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84276 0.01464 0.01173 0.00000 0.01263 2.85539 R2 2.84746 -0.01065 -0.01172 0.00000 -0.01180 2.83567 R3 2.11355 0.01475 0.00589 0.00000 0.00556 2.11911 R4 2.11700 -0.00151 0.00269 0.00000 0.00269 2.11969 R5 2.81892 0.00141 -0.00006 0.00000 -0.00001 2.81891 R6 2.11786 -0.00121 0.00247 0.00000 0.00247 2.12033 R7 2.10796 0.01451 0.01146 0.00000 0.01315 2.12110 R8 2.62102 -0.02063 -0.01839 0.00000 -0.01850 2.60252 R9 2.08819 -0.00111 -0.00073 0.00000 -0.00073 2.08747 R10 4.08352 0.04175 0.00000 0.00000 0.00000 4.08351 R11 2.62673 0.02651 0.02314 0.00000 0.02324 2.64997 R12 2.09202 -0.00190 -0.00362 0.00000 -0.00362 2.08841 R13 2.59662 -0.00424 -0.00985 0.00000 -0.00963 2.58698 R14 2.08593 -0.00092 -0.00122 0.00000 -0.00122 2.08471 R15 2.08093 -0.00018 0.00178 0.00000 0.00178 2.08271 R16 4.19299 0.03018 0.00000 0.00000 0.00000 4.19299 R17 3.41505 0.01458 -0.16147 0.00000 -0.16170 3.25334 R18 2.81351 0.02171 0.05750 0.00000 0.05912 2.87263 R19 2.68753 -0.02867 -0.03272 0.00000 -0.03382 2.65371 R20 2.85924 -0.01311 -0.00885 0.00000 -0.00891 2.85033 R21 2.11254 -0.00949 -0.01594 0.00000 -0.01721 2.09534 R22 2.82618 -0.01454 0.00279 0.00000 0.00279 2.82897 R23 2.10150 -0.00307 -0.00887 0.00000 -0.00878 2.09272 R24 2.67148 -0.00646 -0.00207 0.00000 -0.00195 2.66953 R25 2.31010 -0.00810 -0.00191 0.00000 -0.00191 2.30820 R26 2.65326 -0.00275 0.00555 0.00000 0.00559 2.65885 R27 2.31159 -0.00604 -0.00237 0.00000 -0.00237 2.30922 A1 2.05528 -0.01062 -0.01949 0.00000 -0.01923 2.03605 A2 1.78274 0.00007 0.04116 0.00000 0.04267 1.82541 A3 1.94626 0.00604 -0.00586 0.00000 -0.00649 1.93977 A4 1.79526 0.00679 0.02789 0.00000 0.02740 1.82266 A5 1.92556 0.00002 -0.00705 0.00000 -0.00621 1.91935 A6 1.94680 -0.00221 -0.03401 0.00000 -0.03521 1.91159 A7 1.94884 0.00745 0.02210 0.00000 0.02324 1.97208 A8 2.01732 -0.00039 -0.03202 0.00000 -0.03232 1.98499 A9 1.79243 -0.00093 0.03786 0.00000 0.03764 1.83007 A10 1.94876 -0.00558 -0.01801 0.00000 -0.01890 1.92985 A11 1.89985 -0.00412 -0.01192 0.00000 -0.01129 1.88856 A12 1.84329 0.00337 0.00521 0.00000 0.00537 1.84866 A13 2.15139 0.00046 0.01470 0.00000 0.01564 2.16703 A14 2.01419 0.00057 -0.00544 0.00000 -0.00526 2.00893 A15 2.08859 -0.00208 0.00220 0.00000 0.00229 2.09088 A16 2.11367 -0.00638 -0.00889 0.00000 -0.00814 2.10553 A17 2.11448 -0.00139 0.00568 0.00000 0.00554 2.12002 A18 2.04173 0.00773 0.00877 0.00000 0.00875 2.05048 A19 2.06499 0.00149 0.01056 0.00000 0.01170 2.07669 A20 2.06195 0.00273 0.00039 0.00000 0.00017 2.06212 A21 2.14198 -0.00429 -0.00484 0.00000 -0.00500 2.13698 A22 2.12670 0.00550 0.02390 0.00000 0.02440 2.15110 A23 2.02073 -0.00324 -0.00867 0.00000 -0.00866 2.01207 A24 2.12017 -0.00269 -0.00977 0.00000 -0.00988 2.11028 A25 1.93071 0.00272 0.00702 0.00000 0.01066 1.94137 A26 1.91254 -0.00198 0.01345 0.00000 0.01461 1.92715 A27 1.83533 0.00722 0.01551 0.00000 0.01580 1.85113 A28 2.43120 -0.01218 -0.06675 0.00000 -0.06745 2.36376 A29 2.00814 0.00455 0.05360 0.00000 0.05405 2.06219 A30 1.89476 -0.00196 -0.00466 0.00000 -0.00451 1.89025 A31 2.06006 0.01690 0.06969 0.00000 0.06881 2.12886 A32 2.32672 -0.01541 -0.06543 0.00000 -0.06463 2.26209 A33 1.88075 0.00591 0.00238 0.00000 0.00230 1.88305 A34 2.37695 -0.00517 -0.00659 0.00000 -0.00655 2.37040 A35 2.02543 -0.00075 0.00424 0.00000 0.00429 2.02972 A36 1.90337 -0.00954 -0.00512 0.00000 -0.00517 1.89820 A37 1.90697 -0.00157 -0.00676 0.00000 -0.00691 1.90006 A38 2.35109 -0.00035 0.00313 0.00000 0.00322 2.35431 A39 2.02482 0.00198 0.00381 0.00000 0.00392 2.02874 A40 1.70446 0.01177 0.10623 0.00000 0.10802 1.81248 A41 2.23681 -0.00082 -0.10812 0.00000 -0.11001 2.12680 D1 -0.05848 -0.00272 0.02032 0.00000 0.02101 -0.03747 D2 2.19435 -0.00404 -0.01321 0.00000 -0.01312 2.18123 D3 -2.09147 -0.00075 0.00051 0.00000 0.00105 -2.09042 D4 1.89190 0.00087 0.07231 0.00000 0.07354 1.96544 D5 -2.13846 -0.00045 0.03878 0.00000 0.03941 -2.09905 D6 -0.14109 0.00284 0.05249 0.00000 0.05358 -0.08751 D7 -2.31006 0.00114 0.05297 0.00000 0.05346 -2.25660 D8 -0.05723 -0.00018 0.01944 0.00000 0.01933 -0.03790 D9 1.94014 0.00311 0.03316 0.00000 0.03350 1.97363 D10 -0.29510 -0.00105 0.06966 0.00000 0.06966 -0.22544 D11 3.03277 0.00182 0.03144 0.00000 0.03192 3.06469 D12 -2.23845 -0.00078 0.01024 0.00000 0.00856 -2.22989 D13 1.08942 0.00208 -0.02799 0.00000 -0.02918 1.06024 D14 1.96615 -0.00196 0.03808 0.00000 0.03754 2.00370 D15 -0.98916 0.00091 -0.00014 0.00000 -0.00020 -0.98936 D16 -1.91419 0.00966 0.11343 0.00000 0.11228 -1.80191 D17 0.22443 0.00071 0.12335 0.00000 0.12165 0.34608 D18 2.28815 0.00357 0.11407 0.00000 0.11286 2.40101 D19 0.38737 0.00654 -0.10098 0.00000 -0.10152 0.28585 D20 -3.01220 0.00163 -0.03784 0.00000 -0.03792 -3.05012 D21 -1.90107 0.00545 -0.06030 0.00000 -0.06057 -1.96164 D22 0.98255 0.00053 0.00285 0.00000 0.00302 0.98557 D23 2.35397 0.00706 -0.04973 0.00000 -0.04979 2.30418 D24 -1.04559 0.00215 0.01342 0.00000 0.01380 -1.03179 D25 1.55749 -0.00787 0.04150 0.00000 0.04175 1.59925 D26 -0.51027 -0.01411 0.00143 0.00000 0.00045 -0.50982 D27 -2.60502 -0.00727 0.02575 0.00000 0.02547 -2.57954 D28 -0.38042 -0.00295 0.09819 0.00000 0.09877 -0.28164 D29 2.94101 -0.00340 0.04992 0.00000 0.05048 2.99149 D30 3.02961 0.00177 0.03305 0.00000 0.03330 3.06291 D31 0.06785 0.00132 -0.01522 0.00000 -0.01499 0.05286 D32 -0.00607 0.00019 0.00296 0.00000 0.00365 -0.00242 D33 -2.97205 0.00105 -0.04505 0.00000 -0.04486 -3.01691 D34 2.96289 -0.00021 0.04917 0.00000 0.04983 3.01273 D35 -0.00309 0.00065 0.00116 0.00000 0.00132 -0.00176 D36 0.33753 0.00417 -0.08243 0.00000 -0.08267 0.25486 D37 -3.00087 0.00115 -0.04178 0.00000 -0.04246 -3.04333 D38 -2.98823 0.00405 -0.03172 0.00000 -0.03132 -3.01955 D39 -0.04345 0.00104 0.00893 0.00000 0.00889 -0.03456 D40 1.11676 -0.01168 -0.19743 0.00000 -0.19688 0.91988 D41 -0.38584 -0.00758 -0.08388 0.00000 -0.08480 -0.47064 D42 0.03322 -0.00120 -0.01399 0.00000 -0.01420 0.01901 D43 -3.05483 0.00700 -0.00486 0.00000 -0.00612 -3.06095 D44 3.01829 -0.00392 0.01618 0.00000 0.01593 3.03422 D45 -0.06976 0.00427 0.02531 0.00000 0.02401 -0.04574 D46 -0.07159 0.00090 0.02058 0.00000 0.02069 -0.05090 D47 3.09865 -0.00215 0.00728 0.00000 0.00673 3.10538 D48 -3.10072 0.00469 0.00717 0.00000 0.00873 -3.09199 D49 0.06951 0.00164 -0.00613 0.00000 -0.00523 0.06428 D50 0.63246 0.00511 0.11961 0.00000 0.11778 0.75023 D51 -2.67600 0.00217 0.14902 0.00000 0.14682 -2.52918 D52 0.01480 0.00125 0.00338 0.00000 0.00369 0.01849 D53 -3.11416 0.00289 -0.00149 0.00000 -0.00174 -3.11590 D54 3.09142 -0.00717 -0.00018 0.00000 0.00080 3.09222 D55 -0.03754 -0.00552 -0.00505 0.00000 -0.00463 -0.04217 D56 -1.08990 -0.00333 0.05454 0.00000 0.05429 -1.03561 D57 2.12148 0.00639 0.06184 0.00000 0.06048 2.18196 D58 -0.06098 -0.00025 0.01014 0.00000 0.00995 -0.05102 D59 3.07088 -0.00156 0.01386 0.00000 0.01409 3.08497 D60 0.08285 -0.00093 -0.01945 0.00000 -0.01953 0.06333 D61 -3.08139 0.00145 -0.00892 0.00000 -0.00847 -3.08986 Item Value Threshold Converged? Maximum Force 0.028134 0.000450 NO RMS Force 0.007193 0.000300 NO Maximum Displacement 0.233745 0.001800 NO RMS Displacement 0.068743 0.001200 NO Predicted change in Energy=-2.088746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.667132 3.326220 -0.036203 2 6 0 -5.720029 3.265499 1.472655 3 6 0 -4.377127 3.082789 2.095876 4 6 0 -3.184883 3.297874 1.440928 5 6 0 -3.143451 3.383796 0.041874 6 6 0 -4.307338 3.247672 -0.665886 7 1 0 -6.186324 2.391736 -0.374858 8 1 0 -6.257389 4.132068 1.940901 9 1 0 -4.384086 2.942993 3.191613 10 1 0 -2.220189 3.285778 1.979955 11 1 0 -2.156075 3.436400 -0.447341 12 1 0 -4.299798 3.217556 -1.767570 13 1 0 -6.217937 4.222876 -0.424552 14 1 0 -6.339730 2.358324 1.702600 15 6 0 -4.349061 1.117743 -0.045497 16 6 0 -4.470130 1.056021 1.352194 17 6 0 -3.115004 0.790217 1.930187 18 8 0 -2.193470 0.720905 0.861748 19 6 0 -2.894670 0.859014 -0.350234 20 1 0 -5.054647 1.203839 -0.896488 21 1 0 -5.451132 1.135030 1.859902 22 8 0 -2.231491 0.762636 -1.372074 23 8 0 -2.657943 0.623764 3.050596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511006 0.000000 3 C 2.503823 1.491701 0.000000 4 C 2.888647 2.535551 1.377194 0.000000 5 C 2.525545 2.949556 2.414846 1.402303 0.000000 6 C 1.500570 2.563078 2.767559 2.387696 1.368972 7 H 1.121387 2.096234 3.139311 3.623095 3.227526 8 H 2.215115 1.122031 2.158793 3.222754 3.723282 9 H 3.494548 2.200811 1.104641 2.151493 3.413844 10 H 3.993488 3.536473 2.169567 1.105138 2.148995 11 H 3.536764 4.051834 3.395005 2.154808 1.103182 12 H 2.208855 3.538137 3.866569 3.397639 2.153802 13 H 1.121692 2.182631 3.322790 3.679003 3.220881 14 H 2.100630 1.122439 2.128691 3.302163 3.745103 15 C 2.571919 2.966007 2.906488 2.884050 2.568292 16 C 2.917921 2.541368 2.160903 2.585660 2.982541 17 C 4.100166 3.622500 2.622269 2.555895 3.208300 18 O 4.433994 4.391444 3.445276 2.821191 2.943746 19 C 3.724549 4.134821 3.623024 3.039823 2.567131 20 H 2.370597 3.210298 3.597739 3.653014 3.047196 21 H 2.905716 2.182009 2.236724 3.160588 3.699671 22 O 4.490005 5.150408 4.691859 3.905044 3.114707 23 O 5.087909 4.341086 3.148633 3.165369 4.111679 6 7 8 9 10 6 C 0.000000 7 H 2.085165 0.000000 8 H 3.373454 2.897680 0.000000 9 H 3.870273 4.033815 2.547046 0.000000 10 H 3.370180 4.698370 4.125132 2.503610 0.000000 11 H 2.170556 4.164071 4.796711 4.295284 2.432809 12 H 1.102122 2.486083 4.291999 4.967493 4.286417 13 H 2.158623 1.832087 2.367525 4.251794 4.758340 14 H 3.245193 2.083382 1.791573 2.526567 4.231750 15 C 2.218834 2.259883 4.083338 3.716403 3.651703 16 C 2.983703 2.777079 3.605959 2.636575 3.229262 17 C 3.768334 4.160662 4.587229 2.799323 2.651603 18 O 3.631343 4.501528 5.414429 3.894194 2.798156 19 C 2.793019 3.631093 5.222075 4.371041 3.431310 20 H 2.188356 1.721595 4.251105 4.492980 4.543407 21 H 3.485847 2.667203 3.104649 2.486115 3.883184 22 O 3.314098 4.391937 6.207796 5.496804 4.195530 23 O 4.839177 5.225795 5.147390 2.894526 2.902451 11 12 13 14 15 11 H 0.000000 12 H 2.527143 0.000000 13 H 4.137365 2.548259 0.000000 14 H 4.825708 4.116027 2.831283 0.000000 15 C 3.216651 2.716096 3.643931 2.925346 0.000000 16 C 3.776160 3.799234 4.029966 2.305251 1.404282 17 C 3.684355 4.579206 5.191930 3.592995 2.352340 18 O 3.014801 4.193232 5.487686 4.536479 2.372161 19 C 2.682885 3.089652 4.729186 4.281413 1.508330 20 H 3.686161 2.320267 3.269641 3.120822 1.108805 21 H 4.634337 4.338322 3.916824 1.520131 2.201228 22 O 2.830165 3.234339 5.363097 5.373775 2.523888 23 O 4.516454 5.712983 6.140344 4.287347 3.562259 16 17 18 19 20 16 C 0.000000 17 C 1.497029 0.000000 18 O 2.352875 1.412654 0.000000 19 C 2.327906 2.292073 1.407001 0.000000 20 H 2.328106 3.453026 3.392779 2.254507 0.000000 21 H 1.107418 2.362484 3.432226 3.390632 2.785609 22 O 3.538250 3.418521 2.234535 1.221987 2.896731 23 O 2.520999 1.221445 2.239694 3.417166 4.654046 21 22 23 21 H 0.000000 22 O 4.577164 0.000000 23 O 3.079131 4.445352 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348354 0.639253 -0.434675 2 6 0 -2.276218 -0.868000 -0.356423 3 6 0 -1.158265 -1.353976 0.503333 4 6 0 -0.482506 -0.568389 1.410452 5 6 0 -0.575456 0.829686 1.353885 6 6 0 -1.347065 1.404380 0.380010 7 1 0 -2.085766 0.879763 -1.498024 8 1 0 -3.243269 -1.351391 -0.056259 9 1 0 -1.016755 -2.449470 0.513216 10 1 0 0.241808 -1.002958 2.123087 11 1 0 0.073894 1.421889 2.020706 12 1 0 -1.370229 2.498331 0.248072 13 1 0 -3.384477 1.006779 -0.212039 14 1 0 -2.079133 -1.201741 -1.409820 15 6 0 0.132567 0.689471 -1.110901 16 6 0 0.151523 -0.714556 -1.092004 17 6 0 1.334011 -1.157989 -0.288148 18 8 0 1.994927 -0.002661 0.185136 19 6 0 1.341627 1.133756 -0.326144 20 1 0 -0.471471 1.464493 -1.624640 21 1 0 -0.583981 -1.318642 -1.658121 22 8 0 1.838229 2.214418 -0.045415 23 8 0 1.827869 -2.230365 0.024968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559266 0.9606141 0.7031923 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.9044622960 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.125534793154E-01 A.U. after 14 cycles Convg = 0.8001D-08 -V/T = 0.9997 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 0.003686213 0.009641744 -0.008865306 2 6 0.005330637 0.014614225 0.001844505 3 6 0.008451842 0.028071324 0.006762598 4 6 -0.005601918 0.012559689 0.026454375 5 6 -0.003473318 0.011367954 -0.017993215 6 6 -0.002228369 0.024774869 0.002674997 7 1 -0.018569456 0.008062912 -0.007682521 8 1 0.003784286 0.003037142 -0.003615817 9 1 0.000649700 -0.000418369 -0.000581547 10 1 -0.002370376 0.000916370 0.002480814 11 1 -0.001603192 0.001189051 -0.002387258 12 1 0.000175544 0.000314845 0.000047670 13 1 0.001733120 -0.000212816 0.000273703 14 1 -0.016751819 0.010202616 0.008261140 15 6 0.024951382 -0.032427743 0.014686221 16 6 -0.001040535 -0.021700573 -0.036553423 17 6 -0.008371747 -0.009997843 -0.006823424 18 8 0.000585547 -0.004816668 0.002768759 19 6 -0.008265669 -0.002941616 0.001298332 20 1 0.005698944 -0.020666294 0.011702297 21 1 0.018142679 -0.031383337 0.006333203 22 8 -0.002314641 -0.000790753 0.002380487 23 8 -0.002598852 0.000603269 -0.003466590 ------------------------------------------------------------------- Cartesian Forces: Max 0.036553423 RMS 0.012221670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055914562 RMS 0.008465201 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 3 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -7.31975 -0.04932 -0.00165 0.00637 0.00923 Eigenvalues --- 0.01109 0.01960 0.02151 0.02209 0.02542 Eigenvalues --- 0.02636 0.02925 0.03141 0.03594 0.03745 Eigenvalues --- 0.04197 0.04428 0.04809 0.05205 0.05879 Eigenvalues --- 0.07026 0.07196 0.08750 0.09097 0.11110 Eigenvalues --- 0.11251 0.11825 0.11930 0.12115 0.13153 Eigenvalues --- 0.16447 0.17049 0.18356 0.18871 0.21670 Eigenvalues --- 0.24799 0.26902 0.28570 0.31040 0.31942 Eigenvalues --- 0.32120 0.32928 0.35117 0.35297 0.36377 Eigenvalues --- 0.36577 0.36667 0.36917 0.40011 0.40675 Eigenvalues --- 0.43578 0.47284 0.49129 0.50447 0.57195 Eigenvalues --- 0.70096 0.72487 0.80845 1.00439 1.17874 Eigenvalues --- 1.234731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.31978596D+00 EMin=-7.31974922D+00 Mixed 3 eigenvectors in step. Raw Step.Grad= 1.41D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.44D-03. Quartic linear search produced a step of 0.01948. Iteration 1 RMS(Cart)= 0.13221387 RMS(Int)= 0.00789007 Iteration 2 RMS(Cart)= 0.01144562 RMS(Int)= 0.00118874 Iteration 3 RMS(Cart)= 0.00017718 RMS(Int)= 0.00118527 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00118527 Iteration 1 RMS(Cart)= 0.00025000 RMS(Int)= 0.00007348 Iteration 2 RMS(Cart)= 0.00005949 RMS(Int)= 0.00008076 Iteration 3 RMS(Cart)= 0.00001913 RMS(Int)= 0.00008579 Iteration 4 RMS(Cart)= 0.00000624 RMS(Int)= 0.00008766 Iteration 5 RMS(Cart)= 0.00000204 RMS(Int)= 0.00008829 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85539 0.00575 -0.00012 -0.02197 -0.02308 2.83231 R2 2.83567 -0.00888 0.00014 -0.02332 -0.02306 2.81261 R3 2.11911 0.00823 -0.00008 -0.05517 -0.05695 2.06216 R4 2.11969 -0.00112 -0.00003 0.00563 0.00560 2.12529 R5 2.81891 -0.00188 0.00000 -0.01530 -0.01559 2.80332 R6 2.12033 -0.00098 -0.00003 0.00572 0.00569 2.12602 R7 2.12110 0.00651 -0.00011 -0.08293 -0.08276 2.03834 R8 2.60252 -0.01328 0.00022 0.04106 0.04110 2.64362 R9 2.08747 -0.00053 0.00001 0.00812 0.00813 2.09560 R10 4.08351 0.05591 0.00000 0.00000 0.00000 4.08352 R11 2.64997 0.01520 -0.00028 -0.09155 -0.09163 2.55834 R12 2.08841 -0.00087 0.00004 0.01062 0.01067 2.09908 R13 2.58698 -0.00373 0.00012 0.03501 0.03550 2.62248 R14 2.08471 -0.00032 0.00001 0.01161 0.01163 2.09634 R15 2.08271 -0.00006 -0.00002 0.00770 0.00767 2.09038 R16 4.19299 0.04485 0.00000 0.00000 0.00000 4.19299 R17 3.25334 0.01807 0.00195 0.00631 0.00689 3.26023 R18 2.87263 0.02192 -0.00067 0.08073 0.08032 2.95295 R19 2.65371 -0.01509 0.00038 0.13064 0.13273 2.78644 R20 2.85033 -0.00933 0.00011 0.04396 0.04426 2.89459 R21 2.09534 -0.00408 0.00017 0.04237 0.04252 2.13786 R22 2.82897 -0.00974 -0.00003 0.04585 0.04619 2.87517 R23 2.09272 0.00030 0.00011 0.05664 0.05723 2.14995 R24 2.66953 -0.00307 0.00003 0.03996 0.03932 2.70885 R25 2.30820 -0.00423 0.00002 0.03563 0.03566 2.34385 R26 2.65885 -0.00114 -0.00007 0.04512 0.04415 2.70299 R27 2.30922 -0.00318 0.00003 0.03951 0.03953 2.34876 A1 2.03605 -0.00701 0.00024 -0.05131 -0.05145 1.98461 A2 1.82541 -0.00021 -0.00047 0.04715 0.04673 1.87214 A3 1.93977 0.00504 0.00006 0.02167 0.02195 1.96172 A4 1.82266 0.00414 -0.00035 -0.01507 -0.01527 1.80739 A5 1.91935 -0.00025 0.00010 0.02057 0.02148 1.94083 A6 1.91159 -0.00166 0.00039 -0.02479 -0.02502 1.88657 A7 1.97208 0.00381 -0.00025 -0.02805 -0.02845 1.94364 A8 1.98499 0.00142 0.00038 0.01143 0.01200 1.99699 A9 1.83007 -0.00127 -0.00046 0.04810 0.04719 1.87725 A10 1.92985 -0.00342 0.00020 0.01695 0.01721 1.94706 A11 1.88856 -0.00266 0.00016 -0.03928 -0.03886 1.84970 A12 1.84866 0.00190 -0.00006 -0.00990 -0.01022 1.83843 A13 2.16703 0.00142 -0.00016 0.07154 0.07134 2.23837 A14 2.00893 -0.00042 0.00007 -0.03794 -0.03794 1.97100 A15 2.09088 -0.00221 -0.00003 -0.03851 -0.03852 2.05236 A16 2.10553 -0.00541 0.00012 -0.04576 -0.04553 2.06000 A17 2.12002 -0.00054 -0.00007 0.02783 0.02767 2.14769 A18 2.05048 0.00568 -0.00011 0.01853 0.01838 2.06886 A19 2.07669 -0.00060 -0.00011 -0.03775 -0.03719 2.03950 A20 2.06212 0.00282 -0.00001 0.01591 0.01556 2.07769 A21 2.13698 -0.00248 0.00006 0.02238 0.02214 2.15912 A22 2.15110 0.00449 -0.00028 0.08368 0.08347 2.23457 A23 2.01207 -0.00252 0.00011 -0.04158 -0.04167 1.97040 A24 2.11028 -0.00270 0.00012 -0.04657 -0.04667 2.06361 A25 1.94137 0.00515 -0.00001 0.01462 0.01130 1.95267 A26 1.92715 0.00290 -0.00014 -0.00280 -0.00473 1.92242 A27 1.85113 0.00441 -0.00018 -0.00629 -0.00672 1.84441 A28 2.36376 -0.01034 0.00080 -0.05827 -0.05846 2.30530 A29 2.06219 0.00519 -0.00064 0.05219 0.04616 2.10834 A30 1.89025 -0.00137 0.00006 -0.00726 -0.00798 1.88227 A31 2.12886 0.00695 -0.00086 0.00364 -0.00120 2.12766 A32 2.26209 -0.00620 0.00081 -0.00467 -0.00763 2.25446 A33 1.88305 0.00353 -0.00003 -0.00972 -0.00903 1.87402 A34 2.37040 -0.00302 0.00008 0.00437 0.00371 2.37411 A35 2.02972 -0.00052 -0.00005 0.00511 0.00433 2.03405 A36 1.89820 -0.00579 0.00006 0.03304 0.03276 1.93096 A37 1.90006 -0.00077 0.00008 -0.01031 -0.00965 1.89041 A38 2.35431 -0.00015 -0.00004 0.00802 0.00746 2.36177 A39 2.02874 0.00097 -0.00004 0.00268 0.00206 2.03080 A40 1.81248 0.01266 -0.00125 0.11905 0.11839 1.93087 A41 2.12680 0.00674 0.00127 0.05965 0.05970 2.18650 D1 -0.03747 -0.00173 -0.00023 0.00356 0.00373 -0.03374 D2 2.18123 -0.00195 0.00016 0.01259 0.01304 2.19427 D3 -2.09042 0.00027 0.00000 0.03581 0.03716 -2.05326 D4 1.96544 -0.00040 -0.00085 -0.00988 -0.01186 1.95358 D5 -2.09905 -0.00061 -0.00046 -0.00086 -0.00256 -2.10160 D6 -0.08751 0.00160 -0.00062 0.02236 0.02156 -0.06595 D7 -2.25660 0.00005 -0.00063 -0.00114 -0.00174 -2.25834 D8 -0.03790 -0.00017 -0.00024 0.00789 0.00757 -0.03033 D9 1.97363 0.00205 -0.00040 0.03111 0.03169 2.00532 D10 -0.22544 -0.00597 -0.00084 -0.02661 -0.02785 -0.25329 D11 3.06469 -0.00019 -0.00037 0.01221 0.01188 3.07657 D12 -2.22989 -0.00488 -0.00016 -0.04809 -0.04906 -2.27895 D13 1.06024 0.00090 0.00032 -0.00927 -0.00933 1.05091 D14 2.00370 -0.00508 -0.00047 -0.02083 -0.02160 1.98210 D15 -0.98936 0.00070 0.00000 0.01799 0.01814 -0.97123 D16 -1.80191 0.00700 -0.00140 0.05293 0.05124 -1.75067 D17 0.34608 0.00090 -0.00153 0.00981 0.00700 0.35308 D18 2.40101 0.00204 -0.00141 0.01383 0.01230 2.41332 D19 0.28585 0.00937 0.00121 0.02329 0.02392 0.30977 D20 -3.05012 0.00200 0.00046 -0.01104 -0.01086 -3.06098 D21 -1.96164 0.00719 0.00073 0.01644 0.01669 -1.94494 D22 0.98557 -0.00018 -0.00003 -0.01788 -0.01808 0.96749 D23 2.30418 0.00831 0.00060 0.04162 0.04200 2.34618 D24 -1.03179 0.00094 -0.00016 0.00730 0.00722 -1.02457 D25 1.59925 -0.00712 -0.00050 0.01201 0.01008 1.60933 D26 -0.50982 -0.00954 -0.00004 0.03857 0.03851 -0.47131 D27 -2.57954 -0.00521 -0.00032 0.04384 0.04263 -2.53691 D28 -0.28164 -0.00774 -0.00118 -0.02237 -0.02341 -0.30506 D29 2.99149 -0.00571 -0.00059 -0.02920 -0.02943 2.96206 D30 3.06291 -0.00025 -0.00040 0.01263 0.01193 3.07484 D31 0.05286 0.00177 0.00019 0.00580 0.00592 0.05878 D32 -0.00242 0.00017 -0.00002 -0.00062 -0.00012 -0.00254 D33 -3.01691 0.00263 0.00055 -0.00701 -0.00619 -3.02310 D34 3.01273 -0.00220 -0.00058 0.00689 0.00659 3.01932 D35 -0.00176 0.00026 -0.00001 0.00049 0.00052 -0.00124 D36 0.25486 0.00766 0.00099 0.02639 0.02739 0.28225 D37 -3.04333 0.00163 0.00049 -0.01327 -0.01298 -3.05631 D38 -3.01955 0.00551 0.00039 0.03232 0.03298 -2.98657 D39 -0.03456 -0.00052 -0.00011 -0.00734 -0.00739 -0.04195 D40 0.91988 -0.00465 0.00240 -0.07852 -0.07687 0.84301 D41 -0.47064 -0.00432 0.00100 -0.05365 -0.05483 -0.52547 D42 0.01901 -0.00079 0.00017 -0.00066 -0.00091 0.01810 D43 -3.06095 0.00907 0.00003 0.12798 0.12691 -2.93404 D44 3.03422 -0.00767 -0.00020 -0.12281 -0.12004 2.91418 D45 -0.04574 0.00219 -0.00033 0.00583 0.00778 -0.03796 D46 -0.05090 0.00052 -0.00025 -0.00384 -0.00395 -0.05484 D47 3.10538 -0.00327 -0.00010 -0.04009 -0.04206 3.06331 D48 -3.09199 0.00731 -0.00006 0.10187 0.10714 -2.98485 D49 0.06428 0.00353 0.00009 0.06562 0.06902 0.13330 D50 0.75023 -0.00052 -0.00149 -0.04068 -0.04246 0.70777 D51 -2.52918 -0.00824 -0.00185 -0.17814 -0.18057 -2.70975 D52 0.01849 0.00089 -0.00003 0.00534 0.00582 0.02431 D53 -3.11590 0.00408 0.00001 0.05161 0.05102 -3.06488 D54 3.09222 -0.00933 0.00002 -0.13595 -0.13401 2.95820 D55 -0.04217 -0.00613 0.00007 -0.08967 -0.08882 -0.13099 D56 -1.03561 0.00103 -0.00067 0.12105 0.11923 -0.91638 D57 2.18196 0.01284 -0.00078 0.27962 0.27660 2.45855 D58 -0.05102 -0.00034 -0.00013 -0.00900 -0.00981 -0.06083 D59 3.08497 -0.00284 -0.00016 -0.04497 -0.04487 3.04011 D60 0.06333 -0.00032 0.00023 0.00891 0.00956 0.07289 D61 -3.08986 0.00266 0.00012 0.03762 0.03955 -3.05031 Item Value Threshold Converged? Maximum Force 0.018575 0.000450 NO RMS Force 0.005427 0.000300 NO Maximum Displacement 0.646206 0.001800 NO RMS Displacement 0.138100 0.001200 NO Predicted change in Energy=-1.009307D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.744971 3.359247 -0.047288 2 6 0 -5.805509 3.304355 1.449275 3 6 0 -4.451721 3.167605 2.040196 4 6 0 -3.214636 3.424668 1.439714 5 6 0 -3.166658 3.500460 0.088873 6 6 0 -4.360841 3.311631 -0.592409 7 1 0 -6.199838 2.441521 -0.423721 8 1 0 -6.379975 4.147862 1.922773 9 1 0 -4.471803 3.042560 3.141882 10 1 0 -2.260086 3.453263 2.007038 11 1 0 -2.180266 3.589757 -0.410806 12 1 0 -4.334344 3.286743 -1.697994 13 1 0 -6.317902 4.230956 -0.467670 14 1 0 -6.339947 2.407581 1.720657 15 6 0 -4.234788 1.158722 -0.070571 16 6 0 -4.341288 1.106923 1.399184 17 6 0 -3.010547 0.611885 1.945945 18 8 0 -2.136394 0.411195 0.827737 19 6 0 -2.824474 0.660743 -0.401168 20 1 0 -5.012653 1.277172 -0.883439 21 1 0 -5.337893 1.227753 1.934483 22 8 0 -2.194105 0.420678 -1.445114 23 8 0 -2.558394 0.317474 3.062752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498793 0.000000 3 C 2.463090 1.483452 0.000000 4 C 2.935652 2.593683 1.398943 0.000000 5 C 2.585765 2.975347 2.360051 1.353816 0.000000 6 C 1.488368 2.501118 2.638107 2.335827 1.387759 7 H 1.091250 2.099545 3.107088 3.653820 3.253350 8 H 2.215013 1.125041 2.166300 3.282641 3.756025 9 H 3.448486 2.170766 1.108941 2.150314 3.351707 10 H 4.046420 3.592116 2.210422 1.110783 2.122134 11 H 3.590599 4.084574 3.368254 2.126405 1.109334 12 H 2.172546 3.474182 3.741930 3.334364 2.145242 13 H 1.124654 2.189935 3.301929 3.730747 3.282332 14 H 2.094109 1.078645 2.060373 3.298631 3.731872 15 C 2.668990 3.062815 2.921988 2.907952 2.578772 16 C 3.022511 2.641053 2.160903 2.577388 2.970806 17 C 4.358676 3.912530 2.935570 2.865252 3.437580 18 O 4.741151 4.713713 3.798499 3.258548 3.339299 19 C 3.992050 4.393108 3.859087 3.343703 2.901934 20 H 2.360186 3.190556 3.526475 3.638907 3.048951 21 H 2.938775 2.183201 2.135299 3.095069 3.644960 22 O 4.816405 5.453010 4.978938 4.288085 3.575476 23 O 5.392495 4.697714 3.571212 3.566449 4.398333 6 7 8 9 10 6 C 0.000000 7 H 2.041434 0.000000 8 H 3.332015 2.906903 0.000000 9 H 3.745616 4.007602 2.519730 0.000000 10 H 3.345198 4.738550 4.178882 2.519572 0.000000 11 H 2.205729 4.180379 4.836799 4.262882 2.423009 12 H 1.106183 2.412103 4.246891 4.847981 4.249416 13 H 2.165827 1.793863 2.392692 4.224835 4.816104 14 H 3.175600 2.149218 1.752436 2.431674 4.221461 15 C 2.218834 2.373122 4.184520 3.731605 3.671625 16 C 2.971121 2.925465 3.698338 2.607819 3.194714 17 C 3.944004 4.374296 4.884334 3.077940 2.939448 18 O 3.921417 4.711682 5.759320 4.211114 3.265001 19 C 3.069887 3.816381 5.495661 4.576019 3.730437 20 H 2.156057 1.725242 4.240903 4.428580 4.546081 21 H 3.417946 2.788783 3.100502 2.345517 3.798823 22 O 3.712070 4.601407 6.538813 5.753495 4.595463 23 O 5.057073 5.470574 5.529548 3.330688 3.322152 11 12 13 14 15 11 H 0.000000 12 H 2.527592 0.000000 13 H 4.187410 2.517883 0.000000 14 H 4.821163 4.059870 2.848500 0.000000 15 C 3.201055 2.680838 3.733051 3.033124 0.000000 16 C 3.756400 3.787371 4.141465 2.406178 1.474519 17 C 3.887334 4.710159 5.464596 3.789483 2.421598 18 O 3.411622 4.413511 5.809790 4.738430 2.401877 19 C 2.999036 3.295048 4.995486 4.462302 1.531752 20 H 3.686983 2.271999 3.255976 3.133823 1.131308 21 H 4.588033 4.294350 3.968625 1.562635 2.289508 22 O 3.333623 3.585931 5.699063 5.581926 2.568748 23 O 4.787110 5.885173 6.474034 4.524368 3.651809 16 17 18 19 20 16 C 0.000000 17 C 1.521474 0.000000 18 O 2.381627 1.433461 0.000000 19 C 2.396053 2.354984 1.430362 0.000000 20 H 2.385390 3.529369 3.457008 2.323940 0.000000 21 H 1.137702 2.407481 3.484430 3.477649 2.837059 22 O 3.629237 3.493197 2.273604 1.242908 2.998879 23 O 2.563083 1.240313 2.276436 3.491042 4.745190 21 22 23 21 H 0.000000 22 O 4.685771 0.000000 23 O 3.134838 4.523739 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440812 0.684453 -0.580422 2 6 0 -2.404640 -0.813121 -0.532005 3 6 0 -1.379524 -1.298254 0.424244 4 6 0 -0.753170 -0.590277 1.455501 5 6 0 -0.809727 0.762002 1.424504 6 6 0 -1.488781 1.336793 0.359433 7 1 0 -2.076181 0.985618 -1.563869 8 1 0 -3.403573 -1.296777 -0.347816 9 1 0 -1.273793 -2.402139 0.421112 10 1 0 -0.119265 -1.077338 2.226717 11 1 0 -0.225180 1.342626 2.167338 12 1 0 -1.479306 2.439010 0.266330 13 1 0 -3.481220 1.092309 -0.453721 14 1 0 -2.093306 -1.162692 -1.503780 15 6 0 0.202256 0.740088 -0.947305 16 6 0 0.204608 -0.734359 -0.932977 17 6 0 1.478398 -1.191866 -0.237975 18 8 0 2.187233 -0.015993 0.173953 19 6 0 1.510457 1.162657 -0.271799 20 1 0 -0.427731 1.491862 -1.511051 21 1 0 -0.541487 -1.342775 -1.539226 22 8 0 2.086442 2.243363 -0.059345 23 8 0 2.027156 -2.279670 -0.005762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2504060 0.8268507 0.6255837 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2059026835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.628239712319E-02 A.U. after 15 cycles Convg = 0.9044D-08 -V/T = 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011425114 0.022867050 -0.004799527 2 6 0.016276454 0.032654568 0.000242906 3 6 0.031248909 0.015142454 0.025848231 4 6 -0.016781734 0.005065593 0.072005564 5 6 -0.008538324 0.010708966 -0.063160531 6 6 0.018291133 0.014094326 -0.021046175 7 1 -0.026321924 -0.012576777 -0.011062633 8 1 0.005267461 0.004065930 -0.004327150 9 1 0.001723708 0.000293757 -0.000792518 10 1 -0.008674437 -0.000281027 0.003602131 11 1 -0.007615638 0.000257369 -0.003919629 12 1 0.001235936 0.000432091 -0.000563930 13 1 0.003763703 0.000796074 0.001808372 14 1 -0.032449567 -0.018546559 0.010926599 15 6 0.025257017 -0.027444420 0.054497185 16 6 0.008619083 -0.011267650 -0.066328309 17 6 -0.007763576 -0.005794572 -0.009533760 18 8 -0.019610825 0.003229562 0.000029801 19 6 -0.004964349 0.000356712 0.001014592 20 1 0.019906737 -0.024000656 0.020949179 21 1 0.034188147 -0.035522149 -0.005648765 22 8 -0.026759025 0.011223487 0.046441355 23 8 -0.017724002 0.014245869 -0.046182989 ------------------------------------------------------------------- Cartesian Forces: Max 0.072005564 RMS 0.022953907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.071666152 RMS 0.016186358 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 4 3 6 5 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.81971. Iteration 1 RMS(Cart)= 0.10495632 RMS(Int)= 0.00453330 Iteration 2 RMS(Cart)= 0.00926637 RMS(Int)= 0.00017600 Iteration 3 RMS(Cart)= 0.00004267 RMS(Int)= 0.00017439 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017439 Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00001063 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00001166 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00001234 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83231 0.01817 0.01892 0.00000 0.01907 2.85138 R2 2.81261 0.00910 0.01890 0.00000 0.01891 2.83151 R3 2.06216 0.03050 0.04668 0.00000 0.04694 2.10910 R4 2.12529 -0.00198 -0.00459 0.00000 -0.00459 2.12070 R5 2.80332 0.01625 0.01278 0.00000 0.01281 2.81613 R6 2.12602 -0.00146 -0.00466 0.00000 -0.00466 2.12136 R7 2.03834 0.04080 0.06784 0.00000 0.06780 2.10614 R8 2.64362 -0.02305 -0.03369 0.00000 -0.03366 2.60995 R9 2.09560 -0.00085 -0.00666 0.00000 -0.00666 2.08893 R10 4.08352 0.02990 0.00000 0.00000 0.00000 4.08352 R11 2.55834 0.07167 0.07511 0.00000 0.07508 2.63342 R12 2.09908 -0.00562 -0.00874 0.00000 -0.00874 2.09033 R13 2.62248 -0.01030 -0.02910 0.00000 -0.02915 2.59333 R14 2.09634 -0.00499 -0.00953 0.00000 -0.00953 2.08681 R15 2.09038 0.00058 -0.00629 0.00000 -0.00629 2.08409 R16 4.19299 0.02275 0.00000 0.00000 0.00000 4.19299 R17 3.26023 0.00674 -0.00565 0.00000 -0.00545 3.25478 R18 2.95295 0.01313 -0.06584 0.00000 -0.06588 2.88708 R19 2.78644 -0.07128 -0.10880 0.00000 -0.10906 2.67738 R20 2.89459 -0.04265 -0.03628 0.00000 -0.03631 2.85828 R21 2.13786 -0.02311 -0.03486 0.00000 -0.03487 2.10299 R22 2.87517 -0.04195 -0.03787 0.00000 -0.03792 2.83725 R23 2.14995 -0.02569 -0.04691 0.00000 -0.04698 2.10297 R24 2.70885 -0.03759 -0.03223 0.00000 -0.03213 2.67672 R25 2.34385 -0.05143 -0.02923 0.00000 -0.02923 2.31462 R26 2.70299 -0.03725 -0.03619 0.00000 -0.03606 2.66694 R27 2.34876 -0.05475 -0.03241 0.00000 -0.03241 2.31635 A1 1.98461 0.00412 0.04217 0.00000 0.04223 2.02683 A2 1.87214 -0.01045 -0.03831 0.00000 -0.03831 1.83383 A3 1.96172 0.00309 -0.01799 0.00000 -0.01803 1.94369 A4 1.80739 0.00804 0.01252 0.00000 0.01249 1.81988 A5 1.94083 -0.00686 -0.01760 0.00000 -0.01772 1.92311 A6 1.88657 0.00220 0.02051 0.00000 0.02060 1.90717 A7 1.94364 0.01258 0.02332 0.00000 0.02333 1.96697 A8 1.99699 -0.00053 -0.00984 0.00000 -0.00986 1.98713 A9 1.87725 -0.01178 -0.03868 0.00000 -0.03860 1.83865 A10 1.94706 -0.00940 -0.01411 0.00000 -0.01412 1.93295 A11 1.84970 0.00301 0.03186 0.00000 0.03181 1.88152 A12 1.83843 0.00572 0.00838 0.00000 0.00842 1.84685 A13 2.23837 -0.01385 -0.05848 0.00000 -0.05847 2.17991 A14 1.97100 0.00805 0.03110 0.00000 0.03110 2.00210 A15 2.05236 0.00460 0.03157 0.00000 0.03157 2.08393 A16 2.06000 0.00087 0.03732 0.00000 0.03731 2.09731 A17 2.14769 -0.00820 -0.02268 0.00000 -0.02267 2.12502 A18 2.06886 0.00710 -0.01507 0.00000 -0.01506 2.05380 A19 2.03950 0.00556 0.03049 0.00000 0.03039 2.06989 A20 2.07769 0.00406 -0.01276 0.00000 -0.01271 2.06498 A21 2.15912 -0.00981 -0.01815 0.00000 -0.01811 2.14102 A22 2.23457 -0.01282 -0.06842 0.00000 -0.06844 2.16613 A23 1.97040 0.00705 0.03416 0.00000 0.03419 2.00459 A24 2.06361 0.00497 0.03826 0.00000 0.03830 2.10191 A25 1.95267 -0.01030 -0.00926 0.00000 -0.00878 1.94389 A26 1.92242 -0.00975 0.00388 0.00000 0.00414 1.92656 A27 1.84441 0.00358 0.00551 0.00000 0.00556 1.84997 A28 2.30530 0.00313 0.04792 0.00000 0.04816 2.35346 A29 2.10834 -0.00744 -0.03783 0.00000 -0.03713 2.07121 A30 1.88227 -0.00317 0.00654 0.00000 0.00665 1.88891 A31 2.12766 0.01855 0.00098 0.00000 0.00153 2.12919 A32 2.25446 -0.01661 0.00625 0.00000 0.00686 2.26133 A33 1.87402 0.01259 0.00740 0.00000 0.00730 1.88132 A34 2.37411 -0.00581 -0.00304 0.00000 -0.00293 2.37117 A35 2.03405 -0.00673 -0.00355 0.00000 -0.00344 2.03060 A36 1.93096 -0.02139 -0.02686 0.00000 -0.02681 1.90415 A37 1.89041 0.00837 0.00791 0.00000 0.00782 1.89823 A38 2.36177 -0.00316 -0.00612 0.00000 -0.00603 2.35574 A39 2.03080 -0.00522 -0.00169 0.00000 -0.00161 2.02919 A40 1.93087 -0.00238 -0.09705 0.00000 -0.09717 1.83370 A41 2.18650 -0.00994 -0.04894 0.00000 -0.04875 2.13775 D1 -0.03374 -0.00091 -0.00306 0.00000 -0.00312 -0.03685 D2 2.19427 -0.00336 -0.01069 0.00000 -0.01073 2.18354 D3 -2.05326 -0.00441 -0.03046 0.00000 -0.03066 -2.08392 D4 1.95358 0.00461 0.00973 0.00000 0.00990 1.96347 D5 -2.10160 0.00216 0.00210 0.00000 0.00228 -2.09932 D6 -0.06595 0.00111 -0.01767 0.00000 -0.01764 -0.08360 D7 -2.25834 0.00241 0.00142 0.00000 0.00142 -2.25691 D8 -0.03033 -0.00004 -0.00620 0.00000 -0.00619 -0.03653 D9 2.00532 -0.00109 -0.02597 0.00000 -0.02612 1.97920 D10 -0.25329 -0.00552 0.02283 0.00000 0.02289 -0.23040 D11 3.07657 -0.00122 -0.00974 0.00000 -0.00975 3.06682 D12 -2.27895 0.00010 0.04022 0.00000 0.04034 -2.23861 D13 1.05091 0.00440 0.00765 0.00000 0.00770 1.05861 D14 1.98210 -0.00374 0.01771 0.00000 0.01775 1.99985 D15 -0.97123 0.00056 -0.01487 0.00000 -0.01489 -0.98612 D16 -1.75067 0.00508 -0.04200 0.00000 -0.04195 -1.79262 D17 0.35308 0.00900 -0.00574 0.00000 -0.00554 0.34754 D18 2.41332 0.00614 -0.01008 0.00000 -0.01006 2.40326 D19 0.30977 0.00729 -0.01960 0.00000 -0.01952 0.29025 D20 -3.06098 0.00209 0.00890 0.00000 0.00894 -3.05204 D21 -1.94494 0.00535 -0.01368 0.00000 -0.01361 -1.95855 D22 0.96749 0.00015 0.01482 0.00000 0.01485 0.98234 D23 2.34618 0.00151 -0.03442 0.00000 -0.03439 2.31179 D24 -1.02457 -0.00369 -0.00592 0.00000 -0.00593 -1.03050 D25 1.60933 -0.00436 -0.00826 0.00000 -0.00805 1.60127 D26 -0.47131 -0.01463 -0.03157 0.00000 -0.03156 -0.50287 D27 -2.53691 -0.00803 -0.03495 0.00000 -0.03481 -2.57172 D28 -0.30506 -0.00600 0.01919 0.00000 0.01917 -0.28589 D29 2.96206 -0.00437 0.02412 0.00000 0.02406 2.98613 D30 3.07484 -0.00083 -0.00978 0.00000 -0.00974 3.06510 D31 0.05878 0.00080 -0.00485 0.00000 -0.00484 0.05393 D32 -0.00254 0.00044 0.00010 0.00000 0.00002 -0.00252 D33 -3.02310 0.00289 0.00507 0.00000 0.00503 -3.01807 D34 3.01932 -0.00222 -0.00540 0.00000 -0.00544 3.01387 D35 -0.00124 0.00023 -0.00043 0.00000 -0.00043 -0.00168 D36 0.28225 0.00616 -0.02245 0.00000 -0.02246 0.25979 D37 -3.05631 0.00172 0.01064 0.00000 0.01067 -3.04564 D38 -2.98657 0.00471 -0.02703 0.00000 -0.02708 -3.01365 D39 -0.04195 0.00027 0.00606 0.00000 0.00605 -0.03590 D40 0.84301 0.00215 0.06301 0.00000 0.06315 0.90616 D41 -0.52547 -0.00913 0.04494 0.00000 0.04527 -0.48020 D42 0.01810 -0.00102 0.00075 0.00000 0.00080 0.01890 D43 -2.93404 0.00749 -0.10403 0.00000 -0.10390 -3.03794 D44 2.91418 -0.00563 0.09840 0.00000 0.09799 3.01217 D45 -0.03796 0.00288 -0.00638 0.00000 -0.00671 -0.04468 D46 -0.05484 0.00003 0.00323 0.00000 0.00323 -0.05161 D47 3.06331 -0.00036 0.03448 0.00000 0.03477 3.09809 D48 -2.98485 0.00242 -0.08782 0.00000 -0.08864 -3.07349 D49 0.13330 0.00203 -0.05658 0.00000 -0.05709 0.07621 D50 0.70777 0.01345 0.03481 0.00000 0.03483 0.74261 D51 -2.70975 0.00978 0.14801 0.00000 0.14813 -2.56162 D52 0.02431 0.00147 -0.00477 0.00000 -0.00485 0.01947 D53 -3.06488 0.00020 -0.04182 0.00000 -0.04174 -3.10662 D54 2.95820 -0.00260 0.10985 0.00000 0.10959 3.06780 D55 -0.13099 -0.00386 0.07281 0.00000 0.07270 -0.05829 D56 -0.91638 -0.01257 -0.09773 0.00000 -0.09755 -1.01393 D57 2.45855 -0.00500 -0.22673 0.00000 -0.22640 2.23215 D58 -0.06083 -0.00053 0.00804 0.00000 0.00815 -0.05268 D59 3.04011 0.00034 0.03678 0.00000 0.03675 3.07686 D60 0.07289 -0.00028 -0.00784 0.00000 -0.00791 0.06498 D61 -3.05031 0.00004 -0.03242 0.00000 -0.03270 -3.08301 Item Value Threshold Converged? Maximum Force 0.071623 0.000450 NO RMS Force 0.015943 0.000300 NO Maximum Displacement 0.526768 0.001800 NO RMS Displacement 0.112246 0.001200 NO Predicted change in Energy=-8.182846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.681966 3.332943 -0.038444 2 6 0 -5.736244 3.273615 1.468297 3 6 0 -4.391210 3.099270 2.085776 4 6 0 -3.190592 3.321919 1.440439 5 6 0 -3.147897 3.405759 0.050073 6 6 0 -4.317377 3.259743 -0.652983 7 1 0 -6.189702 2.401052 -0.384037 8 1 0 -6.280377 4.136249 1.937288 9 1 0 -4.400495 2.962335 3.182638 10 1 0 -2.227586 3.317564 1.984664 11 1 0 -2.160594 3.465250 -0.440999 12 1 0 -4.306433 3.230224 -1.755387 13 1 0 -6.236880 4.225132 -0.432730 14 1 0 -6.340442 2.367811 1.706258 15 6 0 -4.329610 1.124590 -0.049504 16 6 0 -4.448228 1.064320 1.361043 17 6 0 -3.094835 0.756132 1.933380 18 8 0 -2.180363 0.662220 0.855756 19 6 0 -2.880453 0.821633 -0.359225 20 1 0 -5.048234 1.216464 -0.894242 21 1 0 -5.431839 1.151130 1.874263 22 8 0 -2.221053 0.699432 -1.385257 23 8 0 -2.636622 0.565968 3.053259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508885 0.000000 3 C 2.496590 1.490232 0.000000 4 C 2.897268 2.546263 1.381128 0.000000 5 C 2.536660 2.954380 2.404963 1.393546 0.000000 6 C 1.498372 2.552098 2.744449 2.378219 1.372331 7 H 1.116088 2.097172 3.134016 3.629238 3.232718 8 H 2.215155 1.122573 2.160168 3.233692 3.729293 9 H 3.486386 2.195469 1.105416 2.151377 3.402732 10 H 4.003242 3.546724 2.176958 1.106156 2.144153 11 H 3.546776 4.058006 3.390307 2.149709 1.104291 12 H 2.202394 3.526810 3.844330 3.386269 2.152372 13 H 1.122226 2.184016 3.319176 3.688418 3.232071 14 H 2.099775 1.114523 2.116263 3.301899 3.743344 15 C 2.589559 2.983396 2.909051 2.888866 2.571011 16 C 2.937230 2.559584 2.160905 2.585479 2.981919 17 C 4.149855 3.678460 2.682184 2.614464 3.251182 18 O 4.493727 4.454085 3.512834 2.904550 3.018651 19 C 3.775985 4.184208 3.667158 3.096192 2.629974 20 H 2.369281 3.207307 3.585686 3.651645 3.048938 21 H 2.912271 2.182295 2.218760 3.150193 3.691533 22 O 4.552715 5.208240 4.745195 3.975174 3.200535 23 O 5.146737 4.410342 3.229895 3.240885 4.164726 6 7 8 9 10 6 C 0.000000 7 H 2.077326 0.000000 8 H 3.366175 2.899600 0.000000 9 H 3.848032 4.029575 2.542229 0.000000 10 H 3.365673 4.706283 4.134926 2.506564 0.000000 11 H 2.176898 4.167670 4.804072 4.289618 2.431078 12 H 1.102854 2.472819 4.284062 4.946181 4.279862 13 H 2.159856 1.825339 2.372083 4.247099 4.768848 14 H 3.233319 2.095987 1.784476 2.509293 4.230263 15 C 2.218832 2.280616 4.101576 3.718747 3.655883 16 C 2.982164 2.804441 3.622924 2.631150 3.224479 17 C 3.801573 4.201713 4.644662 2.851794 2.704752 18 O 3.686495 4.542623 5.481670 3.953972 2.885743 19 C 2.845247 3.666921 5.274480 4.408846 3.485645 20 H 2.183426 1.722355 4.249810 4.482029 4.545193 21 H 3.474946 2.690089 3.104018 2.460891 3.869479 22 O 3.389100 4.432621 6.271295 5.544039 4.267438 23 O 4.880327 5.273226 5.221997 2.978349 2.980014 11 12 13 14 15 11 H 0.000000 12 H 2.527346 0.000000 13 H 4.146516 2.542812 0.000000 14 H 4.825579 4.106573 2.834720 0.000000 15 C 3.215056 2.710032 3.660315 2.944783 0.000000 16 C 3.774266 3.797813 4.050633 2.323518 1.416808 17 C 3.721532 4.603923 5.244510 3.630848 2.364796 18 O 3.088517 4.234724 5.550663 4.575877 2.377508 19 C 2.741094 3.127939 4.780671 4.316065 1.512536 20 H 3.687944 2.312373 3.267714 3.123780 1.112854 21 H 4.627811 4.331690 3.926805 1.527776 2.217317 22 O 2.923188 3.300108 5.428143 5.413901 2.531997 23 O 4.565333 5.745399 6.205115 4.333513 3.578464 16 17 18 19 20 16 C 0.000000 17 C 1.501407 0.000000 18 O 2.358010 1.416457 0.000000 19 C 2.340115 2.303538 1.411282 0.000000 20 H 2.338688 3.467437 3.405050 2.267468 0.000000 21 H 1.112844 2.370887 3.442163 3.406847 2.795718 22 O 3.554662 3.432210 2.241692 1.225759 2.915711 23 O 2.528610 1.224847 2.246431 3.430723 4.671379 21 22 23 21 H 0.000000 22 O 4.597570 0.000000 23 O 3.089610 4.459925 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366802 0.647685 -0.463616 2 6 0 -2.302116 -0.858000 -0.389714 3 6 0 -1.201622 -1.343845 0.489865 4 6 0 -0.534612 -0.571663 1.420643 5 6 0 -0.620044 0.818260 1.367882 6 6 0 -1.373882 1.392802 0.375449 7 1 0 -2.083526 0.899140 -1.513462 8 1 0 -3.276426 -1.341141 -0.111389 9 1 0 -1.067046 -2.441005 0.498420 10 1 0 0.172546 -1.015739 2.146112 11 1 0 0.017194 1.408459 2.049829 12 1 0 -1.390175 2.488336 0.249647 13 1 0 -3.404702 1.022801 -0.260040 14 1 0 -2.081796 -1.195141 -1.428924 15 6 0 0.147069 0.698083 -1.083075 16 6 0 0.162942 -0.718516 -1.064625 17 6 0 1.361865 -1.164522 -0.278567 18 8 0 2.031796 -0.005394 0.183995 19 6 0 1.374232 1.138671 -0.316446 20 1 0 -0.460950 1.469317 -1.606481 21 1 0 -0.573907 -1.323939 -1.638156 22 8 0 1.885576 2.219576 -0.046898 23 8 0 1.865954 -2.239784 0.021361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2547363 0.9329366 0.6875896 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7523565879 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.135991981575E-01 A.U. after 15 cycles Convg = 0.4523D-08 -V/T = 0.9997 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 0.005355109 0.011649810 -0.008163047 2 6 0.007563159 0.017312051 0.001616556 3 6 0.012968588 0.025087013 0.009478502 4 6 -0.008024759 0.010045406 0.034111914 5 6 -0.004779946 0.010191922 -0.025461863 6 6 0.001472835 0.022568055 -0.000983487 7 1 -0.019882293 0.004585628 -0.008031421 8 1 0.004058818 0.003192825 -0.003753580 9 1 0.000838778 -0.000358206 -0.000710136 10 1 -0.003612095 0.000545577 0.002674098 11 1 -0.002775669 0.000898162 -0.002661681 12 1 0.000338138 0.000309941 -0.000026458 13 1 0.002106628 -0.000072649 0.000546998 14 1 -0.019527726 0.005453246 0.008405208 15 6 0.025501363 -0.030948192 0.023232833 16 6 0.001666553 -0.018641074 -0.043058448 17 6 -0.008408106 -0.008016263 -0.007699530 18 8 -0.003702924 -0.003250836 0.002203713 19 6 -0.007749570 -0.001286345 0.001546009 20 1 0.008324305 -0.021046960 0.013662736 21 1 0.021306754 -0.031875064 0.004031154 22 8 -0.007381614 0.000851935 0.010969162 23 8 -0.005656327 0.002804018 -0.011929232 ------------------------------------------------------------------- Cartesian Forces: Max 0.043058448 RMS 0.013363685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048286166 RMS 0.008555481 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 4 3 6 5 7 ITU= 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05748 -0.00164 0.00581 0.00882 0.01107 Eigenvalues --- 0.01838 0.02039 0.02190 0.02352 0.02568 Eigenvalues --- 0.02775 0.03024 0.03603 0.03751 0.03975 Eigenvalues --- 0.04375 0.04709 0.04977 0.05898 0.07028 Eigenvalues --- 0.07198 0.08545 0.09164 0.11088 0.11238 Eigenvalues --- 0.11807 0.11936 0.12093 0.13146 0.16201 Eigenvalues --- 0.16438 0.17153 0.18301 0.19103 0.22687 Eigenvalues --- 0.24819 0.26899 0.29913 0.31896 0.31944 Eigenvalues --- 0.32911 0.33694 0.35188 0.35301 0.36432 Eigenvalues --- 0.36598 0.36677 0.37095 0.40093 0.40668 Eigenvalues --- 0.43585 0.47295 0.50227 0.53409 0.59778 Eigenvalues --- 0.70085 0.77803 0.80890 1.00612 1.23498 Eigenvalues --- 1.315331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.84185486D-02 EMin=-5.74821502D-02 Mixed 2 eigenvectors in step. Raw Step.Grad= 4.78D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.56D-03. Quartic linear search produced a step of -0.04406. Iteration 1 RMS(Cart)= 0.05480068 RMS(Int)= 0.00672876 Iteration 2 RMS(Cart)= 0.01083110 RMS(Int)= 0.00296192 Iteration 3 RMS(Cart)= 0.00013203 RMS(Int)= 0.00296083 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00296083 Iteration 1 RMS(Cart)= 0.00045829 RMS(Int)= 0.00014177 Iteration 2 RMS(Cart)= 0.00011177 RMS(Int)= 0.00015597 Iteration 3 RMS(Cart)= 0.00003572 RMS(Int)= 0.00016579 Iteration 4 RMS(Cart)= 0.00001162 RMS(Int)= 0.00016942 Iteration 5 RMS(Cart)= 0.00000379 RMS(Int)= 0.00017065 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00017105 Iteration 7 RMS(Cart)= 0.00000040 RMS(Int)= 0.00017118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85138 0.00757 0.00018 -0.00382 -0.00750 2.84388 R2 2.83151 -0.00565 0.00018 0.00785 0.00803 2.83955 R3 2.10910 0.01271 0.00044 0.02479 0.02405 2.13315 R4 2.12070 -0.00129 -0.00004 0.00113 0.00108 2.12178 R5 2.81613 0.00158 0.00012 0.00834 0.00836 2.82449 R6 2.12136 -0.00108 -0.00005 0.00108 0.00103 2.12239 R7 2.10614 0.01296 0.00066 0.00821 0.00601 2.11215 R8 2.60995 -0.01567 -0.00033 0.00391 0.00392 2.61388 R9 2.08893 -0.00067 -0.00006 0.00341 0.00335 2.09228 R10 4.08352 0.04829 0.00000 0.00000 0.00000 4.08352 R11 2.63342 0.02487 0.00073 0.01522 0.01582 2.64924 R12 2.09033 -0.00183 -0.00008 -0.00365 -0.00374 2.08659 R13 2.59333 -0.00515 -0.00028 -0.00231 -0.00306 2.59027 R14 2.08681 -0.00125 -0.00009 -0.00440 -0.00449 2.08231 R15 2.08409 0.00002 -0.00006 0.00365 0.00359 2.08769 R16 4.19299 0.03832 0.00000 0.00000 0.00000 4.19299 R17 3.25478 0.01614 -0.00006 0.15268 0.15157 3.40635 R18 2.88708 0.02067 -0.00064 0.08016 0.07698 2.96406 R19 2.67738 -0.02757 -0.00104 -0.02713 -0.02310 2.65428 R20 2.85828 -0.01609 -0.00035 0.01078 0.01062 2.86890 R21 2.10299 -0.00763 -0.00034 0.00493 0.00865 2.11164 R22 2.83725 -0.01644 -0.00036 0.00845 0.00849 2.84574 R23 2.10297 -0.00471 -0.00045 -0.01948 -0.01849 2.08448 R24 2.67672 -0.01016 -0.00032 -0.01095 -0.01219 2.66453 R25 2.31462 -0.01346 -0.00028 -0.00687 -0.00715 2.30747 R26 2.66694 -0.00852 -0.00036 -0.00899 -0.01019 2.65675 R27 2.31635 -0.01324 -0.00031 -0.00813 -0.00844 2.30791 A1 2.02683 -0.00515 0.00041 0.00215 0.00290 2.02974 A2 1.83383 -0.00222 -0.00037 0.03090 0.02721 1.86104 A3 1.94369 0.00461 -0.00017 -0.01874 -0.01811 1.92559 A4 1.81988 0.00500 0.00012 -0.02639 -0.02537 1.79451 A5 1.92311 -0.00132 -0.00017 0.00043 -0.00044 1.92267 A6 1.90717 -0.00081 0.00019 0.01425 0.01642 1.92359 A7 1.96697 0.00548 0.00023 -0.02311 -0.02412 1.94286 A8 1.98713 0.00089 -0.00009 -0.00574 -0.00485 1.98228 A9 1.83865 -0.00328 -0.00038 0.03486 0.03340 1.87205 A10 1.93295 -0.00442 -0.00014 0.01100 0.01145 1.94439 A11 1.88152 -0.00168 0.00031 0.00033 0.00133 1.88285 A12 1.84685 0.00276 0.00008 -0.01529 -0.01507 1.83179 A13 2.17991 -0.00136 -0.00057 0.04561 0.04415 2.22406 A14 2.00210 0.00117 0.00030 -0.01736 -0.01706 1.98504 A15 2.08393 -0.00090 0.00031 -0.02110 -0.02081 2.06312 A16 2.09731 -0.00416 0.00036 -0.00981 -0.01034 2.08696 A17 2.12502 -0.00204 -0.00022 -0.00128 -0.00122 2.12380 A18 2.05380 0.00595 -0.00015 0.01424 0.01435 2.06815 A19 2.06989 0.00075 0.00030 -0.01969 -0.02112 2.04877 A20 2.06498 0.00297 -0.00013 0.02006 0.02054 2.08552 A21 2.14102 -0.00397 -0.00018 0.00272 0.00325 2.14426 A22 2.16613 0.00139 -0.00066 0.03930 0.03711 2.20324 A23 2.00459 -0.00080 0.00033 -0.01599 -0.01568 1.98891 A24 2.10191 -0.00124 0.00037 -0.01600 -0.01538 2.08653 A25 1.94389 0.00164 -0.00011 0.00830 0.00224 1.94613 A26 1.92656 -0.00004 0.00003 0.03008 0.02649 1.95305 A27 1.84997 0.00442 0.00005 -0.00572 -0.00616 1.84381 A28 2.35346 -0.00760 0.00045 0.16649 0.16662 2.52007 A29 2.07121 0.00249 -0.00040 -0.17377 -0.17677 1.89445 A30 1.88891 -0.00161 0.00006 0.00191 0.00031 1.88922 A31 2.12919 0.00974 -0.00001 0.12079 0.12233 2.25151 A32 2.26133 -0.00886 0.00003 -0.13108 -0.13612 2.12520 A33 1.88132 0.00538 0.00008 0.00451 0.00562 1.88693 A34 2.37117 -0.00362 -0.00003 -0.00591 -0.00648 2.36469 A35 2.03060 -0.00178 -0.00004 0.00151 0.00095 2.03155 A36 1.90415 -0.00917 -0.00026 -0.01002 -0.00979 1.89436 A37 1.89823 0.00099 0.00008 0.00720 0.00768 1.90592 A38 2.35574 -0.00071 -0.00006 -0.00735 -0.00777 2.34797 A39 2.02919 -0.00026 -0.00002 -0.00008 -0.00080 2.02839 A40 1.83370 0.00898 -0.00094 -0.18179 -0.17634 1.65736 A41 2.13775 0.00235 -0.00048 -0.12526 -0.12025 2.01751 D1 -0.03685 -0.00160 -0.00003 -0.01136 -0.01203 -0.04888 D2 2.18354 -0.00221 -0.00010 -0.02117 -0.02093 2.16260 D3 -2.08392 -0.00045 -0.00029 -0.02097 -0.02092 -2.10484 D4 1.96347 0.00039 0.00009 -0.02221 -0.02366 1.93982 D5 -2.09932 -0.00021 0.00001 -0.03202 -0.03256 -2.13188 D6 -0.08360 0.00154 -0.00017 -0.03182 -0.03255 -0.11614 D7 -2.25691 0.00049 0.00001 0.00328 0.00241 -2.25450 D8 -0.03653 -0.00011 -0.00006 -0.00653 -0.00649 -0.04301 D9 1.97920 0.00164 -0.00025 -0.00633 -0.00647 1.97273 D10 -0.23040 -0.00524 0.00022 0.08397 0.08425 -0.14614 D11 3.06682 -0.00033 -0.00009 0.03241 0.03176 3.09859 D12 -2.23861 -0.00320 0.00038 0.06245 0.06629 -2.17232 D13 1.05861 0.00171 0.00007 0.01089 0.01381 1.07241 D14 1.99985 -0.00434 0.00017 0.05997 0.06108 2.06093 D15 -0.98612 0.00057 -0.00014 0.00842 0.00859 -0.97752 D16 -1.79262 0.00666 -0.00041 -0.03953 -0.03768 -1.83030 D17 0.34754 0.00216 -0.00006 -0.03516 -0.03410 0.31344 D18 2.40326 0.00289 -0.00010 -0.04190 -0.04053 2.36273 D19 0.29025 0.00838 -0.00019 -0.06239 -0.06122 0.22904 D20 -3.05204 0.00202 0.00008 -0.02451 -0.02350 -3.07554 D21 -1.95855 0.00638 -0.00014 -0.04481 -0.04449 -2.00304 D22 0.98234 0.00002 0.00014 -0.00693 -0.00677 0.97557 D23 2.31179 0.00641 -0.00034 -0.03260 -0.03333 2.27846 D24 -1.03050 0.00005 -0.00006 0.00528 0.00439 -1.02611 D25 1.60127 -0.00647 -0.00009 0.00841 0.00767 1.60894 D26 -0.50287 -0.01026 -0.00031 0.01656 0.01716 -0.48572 D27 -2.57172 -0.00572 -0.00034 0.01156 0.01103 -2.56069 D28 -0.28589 -0.00675 0.00019 0.07201 0.07143 -0.21446 D29 2.98613 -0.00493 0.00024 0.04195 0.04178 3.02791 D30 3.06510 -0.00032 -0.00010 0.03161 0.03139 3.09649 D31 0.05393 0.00150 -0.00005 0.00155 0.00175 0.05568 D32 -0.00252 0.00020 0.00000 0.00126 0.00083 -0.00169 D33 -3.01807 0.00257 0.00005 -0.02544 -0.02490 -3.04298 D34 3.01387 -0.00210 -0.00005 0.02907 0.02846 3.04234 D35 -0.00168 0.00027 0.00000 0.00236 0.00272 0.00105 D36 0.25979 0.00680 -0.00022 -0.08261 -0.08149 0.17831 D37 -3.04564 0.00169 0.00010 -0.02795 -0.02601 -3.07165 D38 -3.01365 0.00487 -0.00026 -0.05345 -0.05358 -3.06723 D39 -0.03590 -0.00024 0.00006 0.00120 0.00190 -0.03401 D40 0.90616 -0.00393 0.00060 0.11536 0.11519 1.02135 D41 -0.48020 -0.00561 0.00042 -0.05086 -0.05170 -0.53189 D42 0.01890 -0.00085 0.00000 0.00669 0.00526 0.02416 D43 -3.03794 0.00792 -0.00101 0.10906 0.11961 -2.91833 D44 3.01217 -0.00623 0.00097 -0.12534 -0.13675 2.87542 D45 -0.04468 0.00254 -0.00005 -0.02297 -0.02240 -0.06707 D46 -0.05161 0.00040 0.00003 -0.02369 -0.02096 -0.07258 D47 3.09809 -0.00237 0.00032 0.01387 0.02032 3.11841 D48 -3.07349 0.00580 -0.00082 0.05124 0.03606 -3.03744 D49 0.07621 0.00303 -0.00053 0.08880 0.07734 0.15355 D50 0.74261 0.00297 0.00034 -0.02917 -0.02325 0.71936 D51 -2.56162 -0.00295 0.00143 -0.15882 -0.15565 -2.71727 D52 0.01947 0.00104 -0.00004 0.01195 0.01154 0.03100 D53 -3.10662 0.00293 -0.00041 0.00208 0.00002 -3.10660 D54 3.06780 -0.00736 0.00108 -0.08356 -0.07698 2.99081 D55 -0.05829 -0.00547 0.00071 -0.09343 -0.08850 -0.14679 D56 -1.01393 -0.00235 -0.00096 0.04123 0.03570 -0.97823 D57 2.23215 0.00776 -0.00221 0.15617 0.15399 2.38614 D58 -0.05268 -0.00044 0.00007 -0.02688 -0.02458 -0.07727 D59 3.07686 -0.00195 0.00036 -0.01929 -0.01566 3.06120 D60 0.06498 -0.00027 -0.00007 0.03143 0.02828 0.09326 D61 -3.08301 0.00191 -0.00030 0.00176 -0.00456 -3.08758 Item Value Threshold Converged? Maximum Force 0.026916 0.000450 NO RMS Force 0.006503 0.000300 NO Maximum Displacement 0.304348 0.001800 NO RMS Displacement 0.057836 0.001200 NO Predicted change in Energy=-1.231082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.699756 3.323856 -0.027274 2 6 0 -5.748615 3.267845 1.475806 3 6 0 -4.378366 3.143589 2.059740 4 6 0 -3.169344 3.330247 1.414234 5 6 0 -3.138375 3.419998 0.015534 6 6 0 -4.332133 3.313700 -0.649673 7 1 0 -6.152307 2.359763 -0.401358 8 1 0 -6.315841 4.119447 1.938864 9 1 0 -4.371785 3.032277 3.161299 10 1 0 -2.211074 3.317619 1.962655 11 1 0 -2.167724 3.474578 -0.503185 12 1 0 -4.342041 3.312552 -1.754383 13 1 0 -6.289996 4.201440 -0.404288 14 1 0 -6.324957 2.351796 1.754987 15 6 0 -4.329052 1.180946 -0.037653 16 6 0 -4.467118 1.101769 1.357883 17 6 0 -3.135000 0.712004 1.942076 18 8 0 -2.207690 0.603872 0.885419 19 6 0 -2.888930 0.798775 -0.328854 20 1 0 -4.887180 1.226311 -1.004652 21 1 0 -5.387239 1.112313 1.966161 22 8 0 -2.224316 0.676122 -1.346103 23 8 0 -2.710197 0.479934 3.063094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504916 0.000000 3 C 2.476730 1.494657 0.000000 4 C 2.912211 2.580760 1.383204 0.000000 5 C 2.563542 2.994811 2.406814 1.401918 0.000000 6 C 1.502624 2.554640 2.715141 2.368979 1.370714 7 H 1.128812 2.123987 3.133408 3.624401 3.222062 8 H 2.208670 1.123118 2.172721 3.286110 3.779513 9 H 3.466341 2.189073 1.107189 2.141701 3.401097 10 H 4.016312 3.571232 2.176435 1.104177 2.159085 11 H 3.567136 4.096574 3.400746 2.168080 1.101913 12 H 2.196913 3.523431 3.818036 3.378708 2.143121 13 H 1.122798 2.167821 3.293146 3.715437 3.274083 14 H 2.124201 1.117702 2.123447 3.321351 3.784317 15 C 2.543816 2.942934 2.872882 2.841195 2.536512 16 C 2.894085 2.519528 2.160904 2.579439 2.990257 17 C 4.156692 3.685202 2.733571 2.671141 3.323372 18 O 4.519496 4.470286 3.541331 2.938970 3.090863 19 C 3.790479 4.186991 3.663598 3.086315 2.655492 20 H 2.452600 3.326049 3.650390 3.637103 2.985190 21 H 2.993722 2.239946 2.269948 3.184794 3.766662 22 O 4.563825 5.205851 4.725261 3.944226 3.196625 23 O 5.155165 4.418587 3.299176 3.324731 4.256163 6 7 8 9 10 6 C 0.000000 7 H 2.069950 0.000000 8 H 3.359293 2.932553 0.000000 9 H 3.821554 4.039190 2.540795 0.000000 10 H 3.364991 4.694610 4.182417 2.487336 0.000000 11 H 2.175317 4.138850 4.856576 4.299064 2.471210 12 H 1.104755 2.452662 4.264627 4.923756 4.284556 13 H 2.163683 1.846819 2.344729 4.214248 4.798038 14 H 3.267873 2.163259 1.777212 2.501130 4.230836 15 C 2.218833 2.201397 4.060632 3.696288 3.612815 16 C 2.990174 2.741777 3.586320 2.643531 3.219546 17 C 3.862527 4.160641 4.661376 2.898242 2.764650 18 O 3.770004 4.505436 5.508713 3.969898 2.919739 19 C 2.917295 3.618228 5.283287 4.400972 3.472043 20 H 2.188899 1.802561 4.367562 4.569715 4.509992 21 H 3.577980 2.783273 3.147364 2.479065 3.866705 22 O 3.447423 4.376792 6.275992 5.520848 4.233859 23 O 4.944243 5.233001 5.245056 3.047125 3.084241 11 12 13 14 15 11 H 0.000000 12 H 2.513843 0.000000 13 H 4.187032 2.531286 0.000000 14 H 4.862362 4.143752 2.843391 0.000000 15 C 3.185719 2.736983 3.619821 2.927128 0.000000 16 C 3.792229 3.819608 4.004509 2.274164 1.404582 17 C 3.814018 4.677992 5.256957 3.591622 2.359024 18 O 3.189164 4.342920 5.592054 4.556673 2.384377 19 C 2.776770 3.234616 4.811556 4.308195 1.518158 20 H 3.563932 2.282909 3.343609 3.309006 1.117432 21 H 4.695023 4.447015 3.997087 1.568511 2.267099 22 O 2.923195 3.406203 5.463025 5.407393 2.529191 23 O 4.688337 5.821917 6.219912 4.275687 3.567455 16 17 18 19 20 16 C 0.000000 17 C 1.505901 0.000000 18 O 2.361385 1.410007 0.000000 19 C 2.329713 2.285870 1.405892 0.000000 20 H 2.402818 3.466678 3.337584 2.152323 0.000000 21 H 1.103057 2.287664 3.396475 3.406896 3.014761 22 O 3.538768 3.412148 2.232753 1.221291 2.740464 23 O 2.526102 1.221063 2.238335 3.411585 4.673638 21 22 23 21 H 0.000000 22 O 4.600591 0.000000 23 O 2.961370 4.440224 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374214 0.562823 -0.536253 2 6 0 -2.270857 -0.933106 -0.408641 3 6 0 -1.197177 -1.323327 0.555174 4 6 0 -0.537936 -0.505912 1.455445 5 6 0 -0.671228 0.885850 1.352462 6 6 0 -1.462184 1.370534 0.343339 7 1 0 -2.016641 0.823943 -1.574605 8 1 0 -3.246179 -1.431147 -0.159448 9 1 0 -1.041548 -2.416958 0.630119 10 1 0 0.168464 -0.913839 2.199623 11 1 0 -0.073381 1.538127 2.009216 12 1 0 -1.539327 2.461556 0.187764 13 1 0 -3.438232 0.893521 -0.397754 14 1 0 -1.991341 -1.333209 -1.414149 15 6 0 0.115251 0.666046 -1.049002 16 6 0 0.166740 -0.737182 -1.015072 17 6 0 1.405301 -1.145441 -0.262060 18 8 0 2.055750 0.025103 0.179373 19 6 0 1.366595 1.139054 -0.331225 20 1 0 -0.365246 1.545820 -1.542737 21 1 0 -0.437333 -1.467862 -1.578932 22 8 0 1.848562 2.232937 -0.080866 23 8 0 1.938065 -2.205037 0.028480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597909 0.9207938 0.6830120 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1806389547 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.106583918405E-01 A.U. after 15 cycles Convg = 0.2624D-08 -V/T = 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004806718 0.008919231 -0.013407652 2 6 0.011860654 0.017568225 0.002528861 3 6 0.013764680 0.019866721 0.014140392 4 6 -0.013401264 0.012044082 0.027363611 5 6 -0.009159840 0.011022934 -0.014164974 6 6 -0.001427495 0.019065093 -0.005558270 7 1 -0.018483401 0.010618945 -0.003551370 8 1 0.005028171 0.003447081 -0.003302887 9 1 0.000616539 -0.000290157 -0.000936391 10 1 -0.003106209 0.000496084 0.002020505 11 1 -0.001996566 0.000943315 -0.001705825 12 1 -0.000077783 0.000656294 0.000263224 13 1 0.001768777 -0.001608552 -0.001140474 14 1 -0.017102016 0.006659737 0.005349394 15 6 0.032829755 -0.045619951 0.005784154 16 6 0.006867514 -0.027898322 -0.030773152 17 6 -0.008012715 -0.001317953 -0.011590028 18 8 0.000262640 -0.006231425 0.002467785 19 6 -0.004550534 0.007243113 0.008501572 20 1 -0.006481360 -0.013029782 0.022604375 21 1 0.011819600 -0.022400950 -0.002516722 22 8 -0.002678662 -0.001694014 0.001384290 23 8 -0.003147206 0.001540250 -0.003760419 ------------------------------------------------------------------- Cartesian Forces: Max 0.045619951 RMS 0.012668484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048073927 RMS 0.008530725 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 4 3 6 5 8 7 ITU= 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.70217. Iteration 1 RMS(Cart)= 0.04306899 RMS(Int)= 0.00294890 Iteration 2 RMS(Cart)= 0.00485320 RMS(Int)= 0.00061739 Iteration 3 RMS(Cart)= 0.00002706 RMS(Int)= 0.00061722 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00061722 Iteration 1 RMS(Cart)= 0.00009247 RMS(Int)= 0.00002940 Iteration 2 RMS(Cart)= 0.00002319 RMS(Int)= 0.00003233 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00003431 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00003502 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00003526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84388 0.00778 0.00527 0.00000 0.00602 2.84990 R2 2.83955 -0.01083 -0.00564 0.00000 -0.00563 2.83391 R3 2.13315 0.00489 -0.01688 0.00000 -0.01669 2.11646 R4 2.12178 -0.00180 -0.00076 0.00000 -0.00076 2.12102 R5 2.82449 -0.00360 -0.00587 0.00000 -0.00587 2.81862 R6 2.12239 -0.00129 -0.00072 0.00000 -0.00072 2.12166 R7 2.11215 0.00698 -0.00422 0.00000 -0.00368 2.10847 R8 2.61388 -0.02126 -0.00275 0.00000 -0.00284 2.61104 R9 2.09228 -0.00090 -0.00235 0.00000 -0.00235 2.08993 R10 4.08352 0.04807 0.00000 0.00000 0.00000 4.08352 R11 2.64924 0.01875 -0.01111 0.00000 -0.01109 2.63815 R12 2.08659 -0.00170 0.00263 0.00000 0.00263 2.08922 R13 2.59027 -0.00371 0.00215 0.00000 0.00225 2.59253 R14 2.08231 -0.00091 0.00316 0.00000 0.00316 2.08547 R15 2.08769 -0.00026 -0.00252 0.00000 -0.00252 2.08516 R16 4.19299 0.03809 0.00000 0.00000 0.00000 4.19299 R17 3.40635 0.01624 -0.10643 0.00000 -0.10629 3.30006 R18 2.96406 0.02059 -0.05405 0.00000 -0.05353 2.91053 R19 2.65428 -0.02150 0.01622 0.00000 0.01520 2.66947 R20 2.86890 -0.00854 -0.00746 0.00000 -0.00752 2.86138 R21 2.11164 -0.00847 -0.00607 0.00000 -0.00684 2.10480 R22 2.84574 -0.01238 -0.00596 0.00000 -0.00604 2.83970 R23 2.08448 0.00488 0.01299 0.00000 0.01280 2.09728 R24 2.66453 -0.00443 0.00856 0.00000 0.00877 2.67330 R25 2.30747 -0.00484 0.00502 0.00000 0.00502 2.31249 R26 2.65675 -0.00302 0.00715 0.00000 0.00734 2.66409 R27 2.30791 -0.00244 0.00593 0.00000 0.00593 2.31383 A1 2.02974 -0.00714 -0.00204 0.00000 -0.00212 2.02762 A2 1.86104 -0.00598 -0.01911 0.00000 -0.01843 1.84261 A3 1.92559 0.00645 0.01271 0.00000 0.01255 1.93814 A4 1.79451 0.00875 0.01782 0.00000 0.01763 1.81214 A5 1.92267 -0.00088 0.00031 0.00000 0.00047 1.92314 A6 1.92359 -0.00131 -0.01153 0.00000 -0.01193 1.91166 A7 1.94286 0.01162 0.01693 0.00000 0.01721 1.96007 A8 1.98228 0.00017 0.00341 0.00000 0.00320 1.98548 A9 1.87205 -0.00723 -0.02346 0.00000 -0.02325 1.84881 A10 1.94439 -0.00681 -0.00804 0.00000 -0.00816 1.93623 A11 1.88285 -0.00413 -0.00093 0.00000 -0.00110 1.88174 A12 1.83179 0.00553 0.01058 0.00000 0.01057 1.84236 A13 2.22406 -0.00693 -0.03100 0.00000 -0.03082 2.19324 A14 1.98504 0.00367 0.01198 0.00000 0.01197 1.99702 A15 2.06312 0.00227 0.01461 0.00000 0.01462 2.07773 A16 2.08696 -0.00225 0.00726 0.00000 0.00743 2.09440 A17 2.12380 -0.00216 0.00086 0.00000 0.00081 2.12461 A18 2.06815 0.00417 -0.01008 0.00000 -0.01012 2.05803 A19 2.04877 0.00544 0.01483 0.00000 0.01519 2.06397 A20 2.08552 -0.00058 -0.01442 0.00000 -0.01455 2.07097 A21 2.14426 -0.00513 -0.00228 0.00000 -0.00243 2.14183 A22 2.20324 -0.00347 -0.02606 0.00000 -0.02576 2.17748 A23 1.98891 0.00126 0.01101 0.00000 0.01103 1.99994 A24 2.08653 0.00175 0.01080 0.00000 0.01074 2.09727 A25 1.94613 0.00474 -0.00157 0.00000 -0.00042 1.94570 A26 1.95305 -0.00374 -0.01860 0.00000 -0.01791 1.93513 A27 1.84381 0.00370 0.00433 0.00000 0.00448 1.84829 A28 2.52007 -0.01929 -0.11699 0.00000 -0.11719 2.40289 A29 1.89445 0.01472 0.12412 0.00000 0.12486 2.01930 A30 1.88922 -0.00052 -0.00022 0.00000 0.00009 1.88931 A31 2.25151 0.00027 -0.08589 0.00000 -0.08625 2.16527 A32 2.12520 -0.00102 0.09558 0.00000 0.09674 2.22194 A33 1.88693 0.00497 -0.00394 0.00000 -0.00416 1.88277 A34 2.36469 -0.00445 0.00455 0.00000 0.00467 2.36936 A35 2.03155 -0.00053 -0.00067 0.00000 -0.00056 2.03100 A36 1.89436 -0.00827 0.00687 0.00000 0.00681 1.90117 A37 1.90592 0.00023 -0.00539 0.00000 -0.00553 1.90039 A38 2.34797 -0.00117 0.00546 0.00000 0.00558 2.35355 A39 2.02839 0.00114 0.00056 0.00000 0.00072 2.02910 A40 1.65736 0.01811 0.12382 0.00000 0.12281 1.78017 A41 2.01751 0.01152 0.08443 0.00000 0.08348 2.10098 D1 -0.04888 -0.00236 0.00845 0.00000 0.00859 -0.04030 D2 2.16260 -0.00176 0.01470 0.00000 0.01464 2.17725 D3 -2.10484 0.00053 0.01469 0.00000 0.01465 -2.09019 D4 1.93982 0.00058 0.01661 0.00000 0.01692 1.95674 D5 -2.13188 0.00117 0.02286 0.00000 0.02298 -2.10890 D6 -0.11614 0.00347 0.02285 0.00000 0.02299 -0.09315 D7 -2.25450 -0.00097 -0.00170 0.00000 -0.00153 -2.25603 D8 -0.04301 -0.00038 0.00456 0.00000 0.00453 -0.03848 D9 1.97273 0.00192 0.00455 0.00000 0.00454 1.97727 D10 -0.14614 -0.00611 -0.05916 0.00000 -0.05919 -0.20533 D11 3.09859 -0.00100 -0.02230 0.00000 -0.02220 3.07639 D12 -2.17232 -0.00106 -0.04655 0.00000 -0.04726 -2.21958 D13 1.07241 0.00405 -0.00969 0.00000 -0.01027 1.06214 D14 2.06093 -0.00381 -0.04289 0.00000 -0.04309 2.01784 D15 -0.97752 0.00130 -0.00603 0.00000 -0.00610 -0.98362 D16 -1.83030 0.00514 0.02646 0.00000 0.02597 -1.80433 D17 0.31344 -0.00140 0.02394 0.00000 0.02367 0.33712 D18 2.36273 0.00166 0.02846 0.00000 0.02814 2.39087 D19 0.22904 0.01016 0.04298 0.00000 0.04271 0.27174 D20 -3.07554 0.00322 0.01650 0.00000 0.01631 -3.05923 D21 -2.00304 0.00607 0.03124 0.00000 0.03114 -1.97190 D22 0.97557 -0.00087 0.00475 0.00000 0.00475 0.98031 D23 2.27846 0.00547 0.02340 0.00000 0.02347 2.30193 D24 -1.02611 -0.00147 -0.00308 0.00000 -0.00292 -1.02903 D25 1.60894 -0.00422 -0.00538 0.00000 -0.00524 1.60370 D26 -0.48572 -0.01174 -0.01205 0.00000 -0.01223 -0.49795 D27 -2.56069 -0.00473 -0.00775 0.00000 -0.00770 -2.56839 D28 -0.21446 -0.00818 -0.05015 0.00000 -0.05000 -0.26446 D29 3.02791 -0.00562 -0.02934 0.00000 -0.02926 2.99865 D30 3.09649 -0.00104 -0.02204 0.00000 -0.02202 3.07447 D31 0.05568 0.00153 -0.00123 0.00000 -0.00128 0.05440 D32 -0.00169 -0.00014 -0.00059 0.00000 -0.00050 -0.00219 D33 -3.04298 0.00308 0.01749 0.00000 0.01739 -3.02559 D34 3.04234 -0.00297 -0.01998 0.00000 -0.01988 3.02246 D35 0.00105 0.00024 -0.00191 0.00000 -0.00199 -0.00094 D36 0.17831 0.00834 0.05722 0.00000 0.05695 0.23526 D37 -3.07165 0.00292 0.01826 0.00000 0.01789 -3.05377 D38 -3.06723 0.00532 0.03762 0.00000 0.03760 -3.02963 D39 -0.03401 -0.00010 -0.00133 0.00000 -0.00146 -0.03547 D40 1.02135 -0.00977 -0.08088 0.00000 -0.08076 0.94059 D41 -0.53189 -0.00776 0.03630 0.00000 0.03655 -0.49534 D42 0.02416 -0.00129 -0.00370 0.00000 -0.00346 0.02070 D43 -2.91833 0.00610 -0.08399 0.00000 -0.08660 -3.00494 D44 2.87542 -0.00183 0.09602 0.00000 0.09886 2.97428 D45 -0.06707 0.00555 0.01573 0.00000 0.01571 -0.05136 D46 -0.07258 0.00145 0.01472 0.00000 0.01423 -0.05835 D47 3.11841 -0.00386 -0.01427 0.00000 -0.01550 3.10291 D48 -3.03744 0.00747 -0.02532 0.00000 -0.02238 -3.05982 D49 0.15355 0.00216 -0.05431 0.00000 -0.05211 0.10144 D50 0.71936 0.00197 0.01633 0.00000 0.01499 0.73435 D51 -2.71727 0.00023 0.10929 0.00000 0.10918 -2.60809 D52 0.03100 0.00080 -0.00810 0.00000 -0.00798 0.02302 D53 -3.10660 0.00266 -0.00001 0.00000 0.00032 -3.10628 D54 2.99081 -0.00577 0.05405 0.00000 0.05300 3.04382 D55 -0.14679 -0.00392 0.06214 0.00000 0.06131 -0.08548 D56 -0.97823 -0.00259 -0.02507 0.00000 -0.02406 -1.00229 D57 2.38614 0.00560 -0.10813 0.00000 -0.10824 2.27789 D58 -0.07727 0.00055 0.01726 0.00000 0.01680 -0.06046 D59 3.06120 -0.00092 0.01099 0.00000 0.01035 3.07155 D60 0.09326 -0.00166 -0.01986 0.00000 -0.01927 0.07399 D61 -3.08758 0.00249 0.00321 0.00000 0.00443 -3.08315 Item Value Threshold Converged? Maximum Force 0.021051 0.000450 NO RMS Force 0.006488 0.000300 NO Maximum Displacement 0.220587 0.001800 NO RMS Displacement 0.041516 0.001200 NO Predicted change in Energy=-7.387136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.687259 3.330629 -0.035289 2 6 0 -5.739571 3.272017 1.470764 3 6 0 -4.386881 3.111343 2.078330 4 6 0 -3.183604 3.321764 1.432613 5 6 0 -3.144520 3.407493 0.039746 6 6 0 -4.321604 3.275106 -0.652404 7 1 0 -6.179816 2.389438 -0.390124 8 1 0 -6.289728 4.131945 1.938083 9 1 0 -4.391403 2.981909 3.176664 10 1 0 -2.221890 3.313559 1.977880 11 1 0 -2.162037 3.464278 -0.459651 12 1 0 -4.316794 3.254478 -1.755621 13 1 0 -6.252101 4.219256 -0.423966 14 1 0 -6.336462 2.363244 1.721293 15 6 0 -4.330180 1.140796 -0.045881 16 6 0 -4.454636 1.074563 1.359692 17 6 0 -3.106552 0.745831 1.936513 18 8 0 -2.187467 0.650433 0.865339 19 6 0 -2.882365 0.817975 -0.349780 20 1 0 -5.003910 1.216475 -0.929591 21 1 0 -5.420979 1.137897 1.901816 22 8 0 -2.221227 0.696249 -1.373159 23 8 0 -2.658049 0.544077 3.057062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508101 0.000000 3 C 2.491276 1.491551 0.000000 4 C 2.902258 2.556736 1.381702 0.000000 5 C 2.545007 2.966557 2.405616 1.396050 0.000000 6 C 1.499642 2.553133 2.736419 2.375819 1.371906 7 H 1.119983 2.106103 3.135128 3.628896 3.230208 8 H 2.213431 1.122736 2.163822 3.249600 3.744443 9 H 3.481019 2.193585 1.105944 2.148486 3.402366 10 H 4.007733 3.554289 2.176733 1.105567 2.148589 11 H 3.553187 4.069671 3.393500 2.155128 1.103583 12 H 2.200799 3.526212 3.837262 3.384300 2.149647 13 H 1.122397 2.179439 3.311797 3.697032 3.245157 14 H 2.107814 1.115756 2.118488 3.307961 3.755869 15 C 2.576266 2.971313 2.898023 2.873534 2.559499 16 C 2.924921 2.547979 2.160903 2.582780 2.983492 17 C 4.150812 3.678496 2.693511 2.625888 3.268580 18 O 4.499237 4.456085 3.516368 2.906906 3.032975 19 C 3.778858 4.183340 3.663171 3.088143 2.631741 20 H 2.395076 3.244712 3.608162 3.650446 3.032738 21 H 2.937917 2.200403 2.234951 3.161530 3.714921 22 O 4.554473 5.205884 4.736613 3.961295 3.193683 23 O 5.148168 4.410644 3.246172 3.260459 4.188079 6 7 8 9 10 6 C 0.000000 7 H 2.075126 0.000000 8 H 3.364270 2.910148 0.000000 9 H 3.840911 4.033785 2.541713 0.000000 10 H 3.365809 4.703894 4.149536 2.500772 0.000000 11 H 2.176389 4.159647 4.820036 4.292498 2.442920 12 H 1.103420 2.466521 4.278536 4.940374 4.281488 13 H 2.161116 1.831558 2.363962 4.237660 4.778258 14 H 3.244316 2.117382 1.782550 2.506812 4.230678 15 C 2.218834 2.258044 4.089366 3.711905 3.641619 16 C 2.984730 2.786933 3.612435 2.635025 3.221865 17 C 3.817863 4.190422 4.647406 2.861619 2.716168 18 O 3.707694 4.532017 5.486370 3.954155 2.886377 19 C 2.863649 3.652986 5.275115 4.404045 3.475941 20 H 2.186397 1.746316 4.286822 4.511457 4.537706 21 H 3.507182 2.719408 3.117750 2.466910 3.869555 22 O 3.403171 4.416296 6.270648 5.534871 4.252032 23 O 4.897559 5.262252 5.226281 2.993635 3.004147 11 12 13 14 15 11 H 0.000000 12 H 2.523199 0.000000 13 H 4.159313 2.539590 0.000000 14 H 4.836798 4.118530 2.837963 0.000000 15 C 3.204780 2.718647 3.648787 2.939805 0.000000 16 C 3.778459 3.804760 4.037500 2.309269 1.412625 17 C 3.744819 4.624917 5.247002 3.618655 2.362869 18 O 3.110301 4.264331 5.560581 4.569523 2.379495 19 C 2.744788 3.157613 4.788459 4.313698 1.514178 20 H 3.653724 2.303890 3.290947 3.180874 1.113815 21 H 4.648578 4.367606 3.949025 1.540186 2.232347 22 O 2.915473 3.328995 5.436956 5.411992 2.531199 23 O 4.597921 5.767117 6.208197 4.315597 3.574962 16 17 18 19 20 16 C 0.000000 17 C 1.502704 0.000000 18 O 2.358883 1.414649 0.000000 19 C 2.336700 2.298391 1.409776 0.000000 20 H 2.358528 3.469298 3.387407 2.235159 0.000000 21 H 1.109832 2.347657 3.430380 3.408313 2.863037 22 O 3.549607 3.426396 2.239222 1.224428 2.865433 23 O 2.527887 1.223720 2.244195 3.425188 4.674247 21 22 23 21 H 0.000000 22 O 4.599883 0.000000 23 O 3.053031 4.454305 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370280 0.622164 -0.482258 2 6 0 -2.292761 -0.881270 -0.392544 3 6 0 -1.197008 -1.338728 0.510108 4 6 0 -0.529954 -0.552533 1.429911 5 6 0 -0.630523 0.838264 1.362628 6 6 0 -1.399113 1.386473 0.367208 7 1 0 -2.067593 0.876868 -1.530050 8 1 0 -3.266715 -1.368999 -0.120387 9 1 0 -1.055386 -2.435211 0.538039 10 1 0 0.179461 -0.985523 2.158970 11 1 0 -0.003043 1.447450 2.035723 12 1 0 -1.434470 2.481158 0.233225 13 1 0 -3.416304 0.983719 -0.295477 14 1 0 -2.057231 -1.237793 -1.423237 15 6 0 0.136043 0.688495 -1.074785 16 6 0 0.163298 -0.723687 -1.052197 17 6 0 1.373366 -1.158628 -0.274585 18 8 0 2.036348 0.004176 0.183208 19 6 0 1.369558 1.139289 -0.321153 20 1 0 -0.434740 1.492951 -1.592123 21 1 0 -0.535836 -1.368117 -1.624604 22 8 0 1.871857 2.224349 -0.057399 23 8 0 1.886308 -2.229217 0.022432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562657 0.9306978 0.6869145 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6706744249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.142495581769E-01 A.U. after 14 cycles Convg = 0.8453D-08 -V/T = 0.9997 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 0.005204538 0.010614564 -0.009444223 2 6 0.008838564 0.017132144 0.001650848 3 6 0.013057938 0.023551487 0.010691238 4 6 -0.009658689 0.010770914 0.032029300 5 6 -0.006229377 0.010606900 -0.022131708 6 6 0.000640750 0.021505182 -0.002167231 7 1 -0.019236426 0.006450673 -0.006535467 8 1 0.004345230 0.003239187 -0.003630993 9 1 0.000771020 -0.000339841 -0.000780387 10 1 -0.003444411 0.000536263 0.002476969 11 1 -0.002534517 0.000924872 -0.002372929 12 1 0.000217991 0.000397543 0.000069720 13 1 0.002011055 -0.000532046 0.000070399 14 1 -0.018631877 0.005991542 0.007387224 15 6 0.027534576 -0.035292951 0.017415701 16 6 0.002855898 -0.021287130 -0.038825063 17 6 -0.008435474 -0.006190613 -0.008920548 18 8 -0.002566751 -0.004139770 0.002270129 19 6 -0.007007115 0.001125688 0.003482959 20 1 0.004314378 -0.018595215 0.016732837 21 1 0.018794207 -0.029057928 0.001889780 22 8 -0.005989134 0.000102096 0.008175459 23 8 -0.004852373 0.002486437 -0.009534012 ------------------------------------------------------------------- Cartesian Forces: Max 0.038825063 RMS 0.012844287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048470251 RMS 0.008388886 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 4 3 6 5 8 7 9 ITU= 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00196 0.00567 0.00886 0.01093 0.01857 Eigenvalues --- 0.02024 0.02055 0.02356 0.02475 0.02766 Eigenvalues --- 0.02939 0.03159 0.03660 0.04018 0.04236 Eigenvalues --- 0.04396 0.04749 0.05243 0.05898 0.07029 Eigenvalues --- 0.07199 0.09123 0.09500 0.11195 0.11272 Eigenvalues --- 0.11823 0.11955 0.12394 0.13143 0.14842 Eigenvalues --- 0.16481 0.17180 0.18316 0.19151 0.23324 Eigenvalues --- 0.25198 0.26881 0.30150 0.31961 0.31995 Eigenvalues --- 0.32978 0.34026 0.35198 0.35305 0.36478 Eigenvalues --- 0.36615 0.36785 0.37366 0.40088 0.40662 Eigenvalues --- 0.43568 0.47408 0.50350 0.54581 0.61370 Eigenvalues --- 0.70184 0.78560 0.81143 1.01144 1.23659 Eigenvalues --- 1.346091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.98966333D-02 EMin=-1.95807668D-03 Quartic linear search produced a step of 0.02370. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.05019883 RMS(Int)= 0.01694841 Iteration 2 RMS(Cart)= 0.03636280 RMS(Int)= 0.00417646 Iteration 3 RMS(Cart)= 0.00095556 RMS(Int)= 0.00411939 Iteration 4 RMS(Cart)= 0.00000589 RMS(Int)= 0.00411939 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00411939 Iteration 1 RMS(Cart)= 0.00120350 RMS(Int)= 0.00039343 Iteration 2 RMS(Cart)= 0.00030566 RMS(Int)= 0.00043201 Iteration 3 RMS(Cart)= 0.00009218 RMS(Int)= 0.00045690 Iteration 4 RMS(Cart)= 0.00002802 RMS(Int)= 0.00046543 Iteration 5 RMS(Cart)= 0.00000852 RMS(Int)= 0.00046811 Iteration 6 RMS(Cart)= 0.00000259 RMS(Int)= 0.00046893 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00046918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84990 0.00712 -0.00004 0.00315 -0.00172 2.84818 R2 2.83391 -0.00733 0.00006 -0.01979 -0.01953 2.81438 R3 2.11646 0.01010 0.00017 -0.00353 -0.01073 2.10573 R4 2.12102 -0.00146 0.00001 -0.00426 -0.00425 2.11677 R5 2.81862 -0.00012 0.00006 -0.00190 -0.00240 2.81623 R6 2.12166 -0.00116 0.00001 -0.00335 -0.00334 2.11832 R7 2.10847 0.01082 0.00006 0.00198 0.00323 2.11170 R8 2.61104 -0.01734 0.00003 -0.01013 -0.01119 2.59985 R9 2.08993 -0.00074 0.00002 -0.00744 -0.00742 2.08252 R10 4.08352 0.04847 0.00000 0.00000 0.00000 4.08352 R11 2.63815 0.02290 0.00011 0.01062 0.01074 2.64889 R12 2.08922 -0.00178 -0.00003 -0.00223 -0.00225 2.08696 R13 2.59253 -0.00491 -0.00002 0.00108 0.00215 2.59468 R14 2.08547 -0.00114 -0.00003 0.00213 0.00210 2.08757 R15 2.08516 -0.00008 0.00003 -0.00341 -0.00339 2.08177 R16 4.19299 0.03840 0.00000 0.00000 0.00000 4.19299 R17 3.30006 0.01606 0.00107 0.06523 0.05654 3.35660 R18 2.91053 0.02046 0.00056 0.34074 0.34572 3.25625 R19 2.66947 -0.02543 -0.00019 -0.00631 -0.00056 2.66892 R20 2.86138 -0.01400 0.00007 -0.00992 -0.01003 2.85135 R21 2.10480 -0.00774 0.00004 -0.00461 -0.00610 2.09870 R22 2.83970 -0.01531 0.00006 0.01202 0.01276 2.85246 R23 2.09728 -0.00198 -0.00013 -0.01307 -0.00623 2.09105 R24 2.67330 -0.00845 -0.00008 -0.00947 -0.00981 2.66349 R25 2.31249 -0.01092 -0.00005 0.00360 0.00355 2.31605 R26 2.66409 -0.00689 -0.00007 0.00745 0.00607 2.67016 R27 2.31383 -0.01008 -0.00006 0.00360 0.00354 2.31737 A1 2.02762 -0.00563 0.00002 -0.01329 -0.01732 2.01030 A2 1.84261 -0.00339 0.00021 -0.07168 -0.07243 1.77018 A3 1.93814 0.00512 -0.00013 0.02419 0.02624 1.96438 A4 1.81214 0.00611 -0.00018 0.05627 0.05831 1.87045 A5 1.92314 -0.00123 0.00000 0.00001 0.00278 1.92591 A6 1.91166 -0.00093 0.00011 0.00366 0.00065 1.91231 A7 1.96007 0.00724 -0.00016 0.04954 0.05149 2.01155 A8 1.98548 0.00072 -0.00004 -0.02433 -0.02368 1.96180 A9 1.84881 -0.00446 0.00024 -0.02427 -0.02892 1.81989 A10 1.93623 -0.00513 0.00008 -0.00006 -0.00216 1.93407 A11 1.88174 -0.00230 0.00001 -0.03503 -0.03590 1.84584 A12 1.84236 0.00352 -0.00011 0.03012 0.03587 1.87822 A13 2.19324 -0.00303 0.00032 -0.06778 -0.06914 2.12410 A14 1.99702 0.00190 -0.00012 0.02844 0.02831 2.02533 A15 2.07773 0.00004 -0.00015 0.03088 0.03141 2.10915 A16 2.09440 -0.00361 -0.00007 0.00279 -0.00077 2.09362 A17 2.12461 -0.00205 -0.00001 -0.00237 -0.00163 2.12298 A18 2.05803 0.00541 0.00010 -0.00638 -0.00529 2.05273 A19 2.06397 0.00204 -0.00014 0.03338 0.03208 2.09604 A20 2.07097 0.00196 0.00014 -0.02169 -0.02191 2.04906 A21 2.14183 -0.00425 0.00002 -0.01774 -0.01751 2.12432 A22 2.17748 -0.00004 0.00027 -0.04465 -0.04594 2.13154 A23 1.99994 -0.00021 -0.00011 0.02269 0.02254 2.02248 A24 2.09727 -0.00035 -0.00011 0.01599 0.01606 2.11333 A25 1.94570 0.00249 0.00004 -0.04093 -0.03794 1.90777 A26 1.93513 -0.00112 0.00020 -0.00329 -0.02356 1.91158 A27 1.84829 0.00427 -0.00004 0.01596 0.01610 1.86439 A28 2.40289 -0.01111 0.00117 -0.03986 -0.03414 2.36874 A29 2.01930 0.00609 -0.00123 0.02868 0.02170 2.04101 A30 1.88931 -0.00140 0.00001 -0.02099 -0.02412 1.86519 A31 2.16527 0.00715 0.00086 0.17174 0.17812 2.34339 A32 2.22194 -0.00670 -0.00093 -0.15831 -0.16293 2.05901 A33 1.88277 0.00527 0.00003 0.01671 0.01819 1.90096 A34 2.36936 -0.00385 -0.00004 -0.02067 -0.02146 2.34790 A35 2.03100 -0.00144 0.00001 0.00408 0.00332 2.03431 A36 1.90117 -0.00882 -0.00007 -0.01185 -0.01165 1.88951 A37 1.90039 0.00071 0.00005 0.00004 0.00036 1.90075 A38 2.35355 -0.00081 -0.00005 -0.00162 -0.00193 2.35162 A39 2.02910 0.00016 0.00000 0.00195 0.00169 2.03079 A40 1.78017 0.01170 -0.00127 0.03209 0.03314 1.81332 A41 2.10098 0.00510 -0.00087 -0.20575 -0.20585 1.89514 D1 -0.04030 -0.00184 -0.00008 -0.00279 -0.00005 -0.04035 D2 2.17725 -0.00208 -0.00015 0.01921 0.02118 2.19843 D3 -2.09019 -0.00022 -0.00015 0.02779 0.03472 -2.05547 D4 1.95674 0.00046 -0.00016 0.01183 0.01574 1.97248 D5 -2.10890 0.00022 -0.00023 0.03382 0.03698 -2.07192 D6 -0.09315 0.00209 -0.00023 0.04240 0.05052 -0.04264 D7 -2.25603 0.00005 0.00002 -0.01337 -0.01278 -2.26880 D8 -0.03848 -0.00019 -0.00005 0.00863 0.00846 -0.03002 D9 1.97727 0.00167 -0.00005 0.01721 0.02200 1.99927 D10 -0.20533 -0.00554 0.00059 -0.09413 -0.09630 -0.30163 D11 3.07639 -0.00053 0.00023 -0.04702 -0.04799 3.02840 D12 -2.21958 -0.00258 0.00045 -0.03688 -0.03652 -2.25610 D13 1.06214 0.00243 0.00008 0.01023 0.01178 1.07393 D14 2.01784 -0.00423 0.00043 -0.07153 -0.07184 1.94600 D15 -0.98362 0.00079 0.00006 -0.02442 -0.02353 -1.00716 D16 -1.80433 0.00615 -0.00028 -0.03535 -0.03236 -1.83670 D17 0.33712 0.00113 -0.00025 -0.05677 -0.05995 0.27716 D18 2.39087 0.00250 -0.00029 -0.02526 -0.02388 2.36698 D19 0.27174 0.00900 -0.00044 0.09183 0.09139 0.36313 D20 -3.05923 0.00239 -0.00017 0.04422 0.04595 -3.01328 D21 -1.97190 0.00637 -0.00032 0.08440 0.08252 -1.88938 D22 0.98031 -0.00024 -0.00005 0.03679 0.03709 1.01740 D23 2.30193 0.00621 -0.00023 0.06848 0.06140 2.36333 D24 -1.02903 -0.00039 0.00003 0.02087 0.01597 -1.01307 D25 1.60370 -0.00583 0.00006 0.15024 0.14894 1.75264 D26 -0.49795 -0.01071 0.00012 0.12351 0.12215 -0.37580 D27 -2.56839 -0.00545 0.00008 0.12523 0.12459 -2.44380 D28 -0.26446 -0.00725 0.00051 -0.09037 -0.09053 -0.35499 D29 2.99865 -0.00518 0.00030 -0.03139 -0.02970 2.96895 D30 3.07447 -0.00052 0.00022 -0.03986 -0.04192 3.03255 D31 0.05440 0.00154 0.00001 0.01912 0.01890 0.07330 D32 -0.00219 0.00010 0.00001 -0.00511 -0.00263 -0.00482 D33 -3.02559 0.00275 -0.00018 0.05154 0.05369 -2.97190 D34 3.02246 -0.00238 0.00020 -0.06162 -0.06081 2.96165 D35 -0.00094 0.00027 0.00002 -0.00498 -0.00449 -0.00544 D36 0.23526 0.00735 -0.00058 0.10399 0.10550 0.34075 D37 -3.05377 0.00209 -0.00019 0.05455 0.05484 -2.99892 D38 -3.02963 0.00506 -0.00038 0.04482 0.04659 -2.98304 D39 -0.03547 -0.00020 0.00001 -0.00462 -0.00407 -0.03953 D40 0.94059 -0.00556 0.00082 0.02309 0.02242 0.96301 D41 -0.49534 -0.00641 -0.00036 -0.29547 -0.29096 -0.78631 D42 0.02070 -0.00101 0.00004 -0.04031 -0.04180 -0.02110 D43 -3.00494 0.00777 0.00078 0.03882 0.04263 -2.96231 D44 2.97428 -0.00528 -0.00090 0.00002 -0.00907 2.96521 D45 -0.05136 0.00349 -0.00016 0.07915 0.07536 0.02400 D46 -0.05835 0.00076 -0.00016 0.02494 0.02732 -0.03103 D47 3.10291 -0.00269 0.00011 -0.00013 -0.00090 3.10201 D48 -3.05982 0.00606 0.00032 0.00317 0.00862 -3.05120 D49 0.10144 0.00261 0.00060 -0.02190 -0.01960 0.08184 D50 0.73435 0.00263 -0.00020 0.00787 0.00100 0.73534 D51 -2.60809 -0.00229 -0.00110 0.04913 0.03500 -2.57309 D52 0.02302 0.00098 0.00008 0.04326 0.04404 0.06706 D53 -3.10628 0.00289 0.00001 0.03124 0.02663 -3.07965 D54 3.04382 -0.00696 -0.00057 -0.01047 0.00273 3.04655 D55 -0.08548 -0.00506 -0.00064 -0.02249 -0.01467 -0.10016 D56 -1.00229 -0.00254 0.00028 0.16430 0.15240 -0.84989 D57 2.27789 0.00732 0.00108 0.24320 0.23120 2.50909 D58 -0.06046 -0.00012 -0.00018 -0.02645 -0.02627 -0.08674 D59 3.07155 -0.00164 -0.00013 -0.01732 -0.01262 3.05893 D60 0.07399 -0.00073 0.00021 0.00111 -0.00042 0.07357 D61 -3.08315 0.00198 0.00000 0.02088 0.02190 -3.06124 Item Value Threshold Converged? Maximum Force 0.024785 0.000450 NO RMS Force 0.006260 0.000300 NO Maximum Displacement 0.339878 0.001800 NO RMS Displacement 0.071448 0.001200 NO Predicted change in Energy=-1.622249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.671081 3.353301 -0.074409 2 6 0 -5.730662 3.305544 1.430846 3 6 0 -4.421050 3.103871 2.112890 4 6 0 -3.228882 3.386290 1.486988 5 6 0 -3.173009 3.460358 0.088331 6 6 0 -4.305203 3.245861 -0.658249 7 1 0 -6.219334 2.422181 -0.346635 8 1 0 -6.274703 4.184257 1.864959 9 1 0 -4.462748 2.941194 3.202038 10 1 0 -2.272086 3.391625 2.038490 11 1 0 -2.173591 3.524997 -0.377857 12 1 0 -4.256295 3.167660 -1.756009 13 1 0 -6.206771 4.241392 -0.497565 14 1 0 -6.332975 2.391089 1.653831 15 6 0 -4.339711 1.113984 -0.044139 16 6 0 -4.436202 1.076795 1.364401 17 6 0 -3.069772 0.705538 1.887370 18 8 0 -2.173959 0.617048 0.802817 19 6 0 -2.906521 0.795395 -0.392208 20 1 0 -5.056870 1.193294 -0.888409 21 1 0 -5.278542 1.097138 2.081671 22 8 0 -2.282295 0.659108 -1.438907 23 8 0 -2.606772 0.482832 3.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507190 0.000000 3 C 2.531614 1.490282 0.000000 4 C 2.898860 2.503712 1.375782 0.000000 5 C 2.505656 2.892733 2.404896 1.401731 0.000000 6 C 1.489307 2.529785 2.777192 2.404212 1.373046 7 H 1.114303 2.044154 3.122145 3.637923 3.247630 8 H 2.194537 1.120969 2.159799 3.171220 3.647045 9 H 3.516391 2.208502 1.102020 2.159151 3.410004 10 H 4.002372 3.512604 2.169420 1.104374 2.149304 11 H 3.514826 3.996539 3.381159 2.147214 1.104693 12 H 2.205417 3.514088 3.872930 3.408872 2.158881 13 H 1.120148 2.195736 3.361135 3.679331 3.187005 14 H 2.085849 1.117466 2.091471 3.263993 3.685038 15 C 2.605379 2.985508 2.935820 2.956631 2.623778 16 C 2.962698 2.578248 2.160903 2.608911 2.984189 17 C 4.198337 3.748170 2.762030 2.715152 3.291843 18 O 4.526198 4.502507 3.598610 3.041325 3.097257 19 C 3.779771 4.195252 3.728052 3.216836 2.721022 20 H 2.388615 3.208510 3.614189 3.713931 3.105242 21 H 3.145320 2.346282 2.182486 3.129692 3.740519 22 O 4.539208 5.208679 4.813149 4.110282 3.312526 23 O 5.204044 4.493205 3.308861 3.332648 4.202925 6 7 8 9 10 6 C 0.000000 7 H 2.107000 0.000000 8 H 3.335580 2.828272 0.000000 9 H 3.875495 3.993501 2.572191 0.000000 10 H 3.380417 4.712686 4.084032 2.521057 0.000000 11 H 2.168020 4.193473 4.720589 4.289139 2.422029 12 H 1.101628 2.528952 4.268354 4.967509 4.287828 13 H 2.152408 1.825505 2.364190 4.291759 4.757670 14 H 3.191897 2.003932 1.806495 2.489440 4.199982 15 C 2.218834 2.309949 4.100661 3.727130 3.714844 16 C 2.968691 2.813764 3.645128 2.617938 3.239789 17 C 3.802593 4.225799 4.730071 2.943958 2.806101 18 O 3.686133 4.576549 5.537980 4.049256 3.038881 19 C 2.834056 3.690967 5.284301 4.465971 3.612646 20 H 2.197956 1.776234 4.243820 4.487749 4.599393 21 H 3.615462 2.921900 3.251093 2.306791 3.782236 22 O 3.375334 4.449917 6.267498 5.612546 4.422561 23 O 4.889007 5.292654 5.333176 3.086904 3.081842 11 12 13 14 15 11 H 0.000000 12 H 2.522825 0.000000 13 H 4.098060 2.557526 0.000000 14 H 4.765918 4.067268 2.840432 0.000000 15 C 3.258286 2.674891 3.670448 2.913280 0.000000 16 C 3.761458 3.760458 4.076335 2.325700 1.412331 17 C 3.726089 4.554568 5.294425 3.680233 2.347402 18 O 3.138497 4.170052 5.575880 4.600963 2.377974 19 C 2.826327 3.051145 4.772593 4.298034 1.508868 20 H 3.743101 2.300386 3.281149 3.086444 1.110585 21 H 4.645912 4.478821 4.171379 1.723132 2.323953 22 O 3.057935 3.207813 5.396332 5.382638 2.526906 23 O 4.566496 5.705229 6.270590 4.397547 3.559313 16 17 18 19 20 16 C 0.000000 17 C 1.509457 0.000000 18 O 2.375813 1.409456 0.000000 19 C 2.346228 2.287181 1.412989 0.000000 20 H 2.339648 3.448392 3.391677 2.242440 0.000000 21 H 1.106538 2.251615 3.391812 3.440582 2.979892 22 O 3.559820 3.418537 2.244735 1.226301 2.878657 23 O 2.524888 1.225600 2.243505 3.419821 4.650601 21 22 23 21 H 0.000000 22 O 4.643688 0.000000 23 O 2.891229 4.454322 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358621 0.695463 -0.490683 2 6 0 -2.317047 -0.810246 -0.438391 3 6 0 -1.247903 -1.387163 0.424765 4 6 0 -0.652148 -0.654132 1.425023 5 6 0 -0.711948 0.746047 1.397231 6 6 0 -1.359394 1.387252 0.370135 7 1 0 -2.069658 0.887583 -1.549580 8 1 0 -3.314545 -1.256767 -0.189012 9 1 0 -1.123980 -2.481083 0.375474 10 1 0 0.019991 -1.123174 2.165206 11 1 0 -0.085890 1.296160 2.122334 12 1 0 -1.304028 2.481775 0.258171 13 1 0 -3.384483 1.103697 -0.301783 14 1 0 -2.061588 -1.115214 -1.482645 15 6 0 0.181724 0.696909 -1.069172 16 6 0 0.187155 -0.715195 -1.044442 17 6 0 1.413255 -1.134981 -0.270544 18 8 0 2.059311 0.016826 0.221918 19 6 0 1.387837 1.152013 -0.285046 20 1 0 -0.396187 1.480555 -1.603323 21 1 0 -0.384408 -1.499194 -1.576502 22 8 0 1.882848 2.241717 -0.017984 23 8 0 1.928757 -2.212311 0.004617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516159 0.9119766 0.6763587 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0414455406 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.244301267676E-01 A.U. after 14 cycles Convg = 0.8075D-08 -V/T = 0.9995 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 0.003071067 0.006548717 -0.003344509 2 6 0.000623499 0.009455980 0.010583851 3 6 0.007985528 0.029541504 0.000354411 4 6 -0.002237427 0.003734634 0.021118626 5 6 0.000609583 0.004295414 -0.020131654 6 6 0.005373023 0.022705903 0.002193732 7 1 -0.016732643 0.002260054 -0.015757075 8 1 0.003097338 0.002141819 -0.001083497 9 1 0.000562417 0.000156586 0.000243026 10 1 -0.002241999 0.001475146 0.002232865 11 1 -0.002264506 0.001668587 -0.002447635 12 1 0.000728417 0.000797088 -0.000255042 13 1 0.001504245 0.000872244 0.001261180 14 1 -0.017894285 0.003923020 0.008865890 15 6 0.015532764 -0.022757090 0.022960482 16 6 0.017188473 -0.027318979 -0.028088929 17 6 -0.003823527 -0.000519969 -0.001904326 18 8 -0.004470578 -0.003579880 -0.001707850 19 6 -0.003612259 -0.002437478 0.001193974 20 1 0.004519383 -0.017879078 0.014061349 21 1 0.005638873 -0.019547594 -0.011280151 22 8 -0.007864384 0.002039740 0.012882950 23 8 -0.005293003 0.002423633 -0.011951665 ------------------------------------------------------------------- Cartesian Forces: Max 0.029541504 RMS 0.010977507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038851067 RMS 0.007025234 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= -1.02D-02 DEPred=-1.62D-02 R= 6.28D-01 SS= 1.41D+00 RLast= 7.59D-01 DXNew= 8.4853D-01 2.2779D+00 Trust test= 6.28D-01 RLast= 7.59D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00865 0.00562 0.00936 0.01594 0.01834 Eigenvalues --- 0.01933 0.02054 0.02383 0.02660 0.02766 Eigenvalues --- 0.02979 0.03304 0.03618 0.03933 0.04038 Eigenvalues --- 0.04412 0.04419 0.05621 0.05814 0.07012 Eigenvalues --- 0.07176 0.07755 0.09317 0.10876 0.11126 Eigenvalues --- 0.11611 0.11834 0.11915 0.13117 0.14492 Eigenvalues --- 0.16259 0.16685 0.18414 0.18745 0.23438 Eigenvalues --- 0.25223 0.26972 0.30106 0.31360 0.31998 Eigenvalues --- 0.32817 0.33073 0.35193 0.35310 0.36527 Eigenvalues --- 0.36709 0.36854 0.37033 0.39995 0.40642 Eigenvalues --- 0.43742 0.47080 0.49953 0.51637 0.61372 Eigenvalues --- 0.69434 0.73053 0.80574 1.00266 1.23100 Eigenvalues --- 1.316661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.94850054D-02 EMin=-8.64699273D-03 Quartic linear search produced a step of 0.04390. Iteration 1 RMS(Cart)= 0.07677527 RMS(Int)= 0.01863296 Iteration 2 RMS(Cart)= 0.02599339 RMS(Int)= 0.00487146 Iteration 3 RMS(Cart)= 0.00035172 RMS(Int)= 0.00486220 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00486220 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00486220 Iteration 1 RMS(Cart)= 0.00143505 RMS(Int)= 0.00017231 Iteration 2 RMS(Cart)= 0.00010050 RMS(Int)= 0.00017878 Iteration 3 RMS(Cart)= 0.00001709 RMS(Int)= 0.00018088 Iteration 4 RMS(Cart)= 0.00000497 RMS(Int)= 0.00018147 Iteration 5 RMS(Cart)= 0.00000151 RMS(Int)= 0.00018165 Iteration 6 RMS(Cart)= 0.00000046 RMS(Int)= 0.00018171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84818 0.00912 -0.00008 0.07136 0.07808 2.92625 R2 2.81438 0.00202 -0.00086 -0.00789 -0.00821 2.80618 R3 2.10573 0.01230 -0.00047 0.07817 0.07534 2.18106 R4 2.11677 -0.00050 -0.00019 -0.01231 -0.01249 2.10428 R5 2.81623 0.00254 -0.00011 0.00219 0.00211 2.81834 R6 2.11832 -0.00024 -0.00015 -0.01209 -0.01223 2.10609 R7 2.11170 0.01140 0.00014 0.09754 0.09726 2.20897 R8 2.59985 -0.00642 -0.00049 -0.04721 -0.04774 2.55212 R9 2.08252 0.00020 -0.00033 0.00279 0.00247 2.08498 R10 4.08352 0.03885 0.00000 0.00000 0.00000 4.08352 R11 2.64889 0.01415 0.00047 0.10014 0.10051 2.74940 R12 2.08696 -0.00082 -0.00010 -0.01429 -0.01438 2.07258 R13 2.59468 -0.00556 0.00009 -0.02527 -0.02523 2.56945 R14 2.08757 -0.00092 0.00009 -0.01243 -0.01233 2.07523 R15 2.08177 0.00023 -0.00015 0.00748 0.00733 2.08911 R16 4.19299 0.03330 0.00000 0.00000 0.00000 4.19299 R17 3.35660 0.01020 0.00248 0.36272 0.36132 3.71792 R18 3.25625 0.01372 0.01518 0.32505 0.33800 3.59425 R19 2.66892 -0.02610 -0.00002 -0.08505 -0.09104 2.57788 R20 2.85135 -0.01325 -0.00044 -0.07217 -0.07263 2.77872 R21 2.09870 -0.00423 -0.00027 -0.07959 -0.08574 2.01297 R22 2.85246 -0.01249 0.00056 -0.06564 -0.06475 2.78771 R23 2.09105 -0.00052 -0.00027 -0.03686 -0.04222 2.04883 R24 2.66349 -0.00786 -0.00043 0.00101 0.00032 2.66380 R25 2.31605 -0.01329 0.00016 -0.01233 -0.01218 2.30387 R26 2.67016 -0.00919 0.00027 0.00072 0.00032 2.67049 R27 2.31737 -0.01523 0.00016 -0.01405 -0.01390 2.30348 A1 2.01030 -0.00369 -0.00076 -0.06156 -0.06349 1.94680 A2 1.77018 0.00050 -0.00318 0.07850 0.08695 1.85713 A3 1.96438 0.00356 0.00115 0.02410 0.01637 1.98075 A4 1.87045 0.00226 0.00256 0.05425 0.05079 1.92123 A5 1.92591 -0.00159 0.00012 -0.04301 -0.03831 1.88760 A6 1.91231 -0.00079 0.00003 -0.04038 -0.04385 1.86846 A7 2.01155 -0.00356 0.00226 0.00730 0.00982 2.02138 A8 1.96180 0.00418 -0.00104 0.00138 -0.00771 1.95409 A9 1.81989 -0.00323 -0.00127 0.05610 0.06689 1.88678 A10 1.93407 -0.00225 -0.00009 -0.05155 -0.04608 1.88799 A11 1.84584 0.00423 -0.00158 -0.00643 -0.01857 1.82727 A12 1.87822 0.00094 0.00157 0.00006 -0.00093 1.87729 A13 2.12410 0.00599 -0.00304 0.02550 0.01932 2.14342 A14 2.02533 -0.00289 0.00124 -0.02311 -0.02271 2.00261 A15 2.10915 -0.00378 0.00138 -0.02796 -0.02939 2.07976 A16 2.09362 -0.00361 -0.00003 -0.04250 -0.04141 2.05222 A17 2.12298 -0.00093 -0.00007 -0.01748 -0.01828 2.10470 A18 2.05273 0.00436 -0.00023 0.06297 0.06256 2.11529 A19 2.09604 -0.00329 0.00141 -0.01533 -0.01306 2.08298 A20 2.04906 0.00458 -0.00096 0.04991 0.04862 2.09768 A21 2.12432 -0.00137 -0.00077 -0.02942 -0.03092 2.09340 A22 2.13154 0.00598 -0.00202 0.05793 0.05601 2.18756 A23 2.02248 -0.00254 0.00099 -0.03352 -0.03286 1.98962 A24 2.11333 -0.00406 0.00071 -0.03468 -0.03518 2.07816 A25 1.90777 0.00029 -0.00167 -0.12079 -0.12919 1.77858 A26 1.91158 -0.00070 -0.00103 -0.12800 -0.14071 1.77087 A27 1.86439 0.00176 0.00071 0.03086 0.03366 1.89805 A28 2.36874 -0.00323 -0.00150 -0.12606 -0.13450 2.23425 A29 2.04101 0.00077 0.00095 0.08028 0.07956 2.12056 A30 1.86519 0.00123 -0.00106 -0.00198 -0.00356 1.86163 A31 2.34339 -0.00258 0.00782 -0.06779 -0.06854 2.27485 A32 2.05901 0.00046 -0.00715 0.04550 0.03724 2.09625 A33 1.90096 0.00206 0.00080 0.00917 0.01008 1.91103 A34 2.34790 -0.00137 -0.00094 -0.00977 -0.01097 2.33693 A35 2.03431 -0.00068 0.00015 0.00074 0.00054 2.03485 A36 1.88951 -0.00741 -0.00051 -0.03001 -0.03200 1.85751 A37 1.90075 0.00240 0.00002 -0.00772 -0.00841 1.89234 A38 2.35162 -0.00146 -0.00008 0.00110 0.00106 2.35268 A39 2.03079 -0.00096 0.00007 0.00634 0.00614 2.03693 A40 1.81332 0.01059 0.00145 0.16828 0.16849 1.98181 A41 1.89514 0.00952 -0.00904 0.16187 0.14923 2.04437 D1 -0.04035 -0.00007 0.00000 -0.05788 -0.05635 -0.09671 D2 2.19843 -0.00259 0.00093 -0.12344 -0.11945 2.07897 D3 -2.05547 -0.00133 0.00152 -0.08986 -0.08400 -2.13946 D4 1.97248 0.00129 0.00069 0.02765 0.02636 1.99884 D5 -2.07192 -0.00124 0.00162 -0.03792 -0.03674 -2.10867 D6 -0.04264 0.00002 0.00222 -0.00434 -0.00129 -0.04392 D7 -2.26880 0.00220 -0.00056 0.03570 0.03472 -2.23409 D8 -0.03002 -0.00032 0.00037 -0.02986 -0.02839 -0.05840 D9 1.99927 0.00094 0.00097 0.00372 0.00707 2.00634 D10 -0.30163 -0.00401 -0.00423 0.00159 -0.00073 -0.30236 D11 3.02840 0.00015 -0.00211 0.06650 0.06611 3.09451 D12 -2.25610 -0.00412 -0.00160 -0.09646 -0.10364 -2.35973 D13 1.07393 0.00004 0.00052 -0.03154 -0.03679 1.03714 D14 1.94600 -0.00362 -0.00315 -0.05606 -0.05839 1.88762 D15 -1.00716 0.00054 -0.00103 0.00886 0.00846 -0.99870 D16 -1.83670 0.00867 -0.00142 0.16163 0.14419 -1.69251 D17 0.27716 0.00571 -0.00263 0.15296 0.14235 0.41951 D18 2.36698 0.00468 -0.00105 0.11058 0.10029 2.46727 D19 0.36313 0.00466 0.00401 0.10243 0.10426 0.46739 D20 -3.01328 0.00092 0.00202 -0.02173 -0.02227 -3.03555 D21 -1.88938 0.00393 0.00362 0.14133 0.14738 -1.74200 D22 1.01740 0.00019 0.00163 0.01717 0.02085 1.03825 D23 2.36333 0.00157 0.00270 0.17081 0.17978 2.54312 D24 -1.01307 -0.00217 0.00070 0.04666 0.05325 -0.95982 D25 1.75264 -0.00844 0.00654 -0.19303 -0.16859 1.58405 D26 -0.37580 -0.00480 0.00536 -0.22587 -0.20461 -0.58041 D27 -2.44380 -0.00483 0.00547 -0.16284 -0.14218 -2.58598 D28 -0.35499 -0.00481 -0.00397 -0.07710 -0.07713 -0.43212 D29 2.96895 -0.00401 -0.00130 -0.10305 -0.10269 2.86626 D30 3.03255 -0.00109 -0.00184 0.05183 0.05344 3.08599 D31 0.07330 -0.00029 0.00083 0.02588 0.02788 0.10118 D32 -0.00482 0.00036 -0.00012 0.02101 0.02090 0.01609 D33 -2.97190 0.00100 0.00236 -0.00853 -0.00875 -2.98066 D34 2.96165 -0.00091 -0.00267 0.03817 0.03824 2.99989 D35 -0.00544 -0.00027 -0.00020 0.00864 0.00858 0.00314 D36 0.34075 0.00408 0.00463 0.02423 0.02605 0.36680 D37 -2.99892 -0.00005 0.00241 -0.04316 -0.04297 -3.04189 D38 -2.98304 0.00400 0.00204 0.06321 0.06376 -2.91928 D39 -0.03953 -0.00013 -0.00018 -0.00418 -0.00525 -0.04479 D40 0.96301 -0.00472 0.00098 -0.27567 -0.27506 0.68795 D41 -0.78631 0.00282 -0.01277 0.31295 0.30144 -0.48487 D42 -0.02110 0.00018 -0.00183 -0.01836 -0.02113 -0.04223 D43 -2.96231 0.00565 0.00187 0.12829 0.12333 -2.83898 D44 2.96521 -0.00555 -0.00040 -0.13388 -0.12862 2.83658 D45 0.02400 -0.00009 0.00331 0.01278 0.01583 0.03983 D46 -0.03103 -0.00004 0.00120 0.02005 0.02081 -0.01022 D47 3.10201 -0.00184 -0.00004 -0.02426 -0.02796 3.07405 D48 -3.05120 0.00488 0.00038 0.13085 0.14178 -2.90942 D49 0.08184 0.00308 -0.00086 0.08653 0.09301 0.17485 D50 0.73534 0.00324 0.00004 0.14018 0.13890 0.87424 D51 -2.57309 -0.00290 0.00154 0.01061 0.01309 -2.56000 D52 0.06706 -0.00024 0.00193 0.01108 0.01470 0.08176 D53 -3.07965 0.00202 0.00117 0.04783 0.05080 -3.02885 D54 3.04655 -0.00510 0.00012 -0.12176 -0.12563 2.92092 D55 -0.10016 -0.00283 -0.00064 -0.08500 -0.08954 -0.18969 D56 -0.84989 -0.00426 0.00669 -0.21952 -0.21969 -1.06958 D57 2.50909 0.00166 0.01015 -0.05457 -0.05338 2.45572 D58 -0.08674 0.00069 -0.00115 0.00314 -0.00021 -0.08695 D59 3.05893 -0.00111 -0.00055 -0.02611 -0.02925 3.02968 D60 0.07357 -0.00052 -0.00002 -0.01517 -0.01318 0.06039 D61 -3.06124 0.00091 0.00096 0.01997 0.02556 -3.03568 Item Value Threshold Converged? Maximum Force 0.025400 0.000450 NO RMS Force 0.005301 0.000300 NO Maximum Displacement 0.285432 0.001800 NO RMS Displacement 0.088868 0.001200 NO Predicted change in Energy=-4.049483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.730619 3.368856 -0.100370 2 6 0 -5.757697 3.359591 1.447872 3 6 0 -4.452009 3.096147 2.118729 4 6 0 -3.263689 3.388795 1.547622 5 6 0 -3.211804 3.452259 0.095014 6 6 0 -4.346665 3.237177 -0.622341 7 1 0 -6.370378 2.471390 -0.442964 8 1 0 -6.177341 4.304905 1.863057 9 1 0 -4.509604 2.989044 3.215332 10 1 0 -2.348526 3.425805 2.150939 11 1 0 -2.245450 3.535893 -0.419898 12 1 0 -4.284512 3.191810 -1.725168 13 1 0 -6.184244 4.282614 -0.546726 14 1 0 -6.450775 2.484165 1.793825 15 6 0 -4.216890 1.098751 -0.044838 16 6 0 -4.326448 1.094247 1.314902 17 6 0 -3.014421 0.675625 1.843614 18 8 0 -2.100541 0.537896 0.779238 19 6 0 -2.836685 0.745771 -0.408998 20 1 0 -5.000732 1.096456 -0.766135 21 1 0 -5.205690 1.054631 1.948021 22 8 0 -2.247077 0.556472 -1.458932 23 8 0 -2.597237 0.412452 2.958532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548507 0.000000 3 C 2.575581 1.491400 0.000000 4 C 2.966820 2.496173 1.350522 0.000000 5 C 2.527758 2.884508 2.400072 1.454919 0.000000 6 C 1.484965 2.508342 2.746716 2.429931 1.359695 7 H 1.154169 2.177048 3.260787 3.802049 3.350838 8 H 2.220539 1.114495 2.122083 3.070524 3.556317 9 H 3.553733 2.195213 1.103325 2.119755 3.411047 10 H 4.063274 3.481543 2.129402 1.096761 2.229972 11 H 3.503770 3.981900 3.392183 2.220267 1.098166 12 H 2.182324 3.502372 3.848734 3.433954 2.128756 13 H 1.113537 2.238825 3.393081 3.703356 3.152257 14 H 2.211171 1.168935 2.115455 3.322120 3.783398 15 C 2.729073 3.116676 2.953962 2.947681 2.562959 16 C 3.024655 2.682897 2.160904 2.539403 2.879372 17 C 4.290722 3.858218 2.828652 2.740627 3.287288 18 O 4.686737 4.667314 3.724014 3.173477 3.193208 19 C 3.917995 4.337319 3.810898 3.316063 2.778457 20 H 2.477858 3.255242 3.552787 3.691288 3.080852 21 H 3.134820 2.422334 2.182880 3.062680 3.627374 22 O 4.678702 5.350835 4.910329 4.253813 3.425059 23 O 5.283492 4.577797 3.368629 3.360572 4.221120 6 7 8 9 10 6 C 0.000000 7 H 2.171179 0.000000 8 H 3.266285 2.952417 0.000000 9 H 3.849137 4.136856 2.518231 0.000000 10 H 3.423335 4.880014 3.938974 2.448255 0.000000 11 H 2.131976 4.260133 4.611185 4.317445 2.575256 12 H 1.105509 2.552232 4.206797 4.949780 4.339010 13 H 2.115503 1.823717 2.409896 4.316344 4.766996 14 H 3.291225 2.238269 1.842458 2.458400 4.224058 15 C 2.218833 2.584600 4.214600 3.779894 3.705051 16 C 2.888852 3.027254 3.746279 2.689877 3.169748 17 C 3.797020 4.440232 4.814157 3.077188 2.846288 18 O 3.780954 4.843933 5.655556 4.212631 3.206724 19 C 2.921072 3.932672 5.384204 4.578941 3.738203 20 H 2.243026 1.967439 4.311751 4.435671 4.579234 21 H 3.479683 3.013389 3.393465 2.415071 3.718472 22 O 3.506327 4.658402 6.366579 5.734560 4.612432 23 O 4.884897 5.481423 5.400778 3.218993 3.129594 11 12 13 14 15 11 H 0.000000 12 H 2.445384 0.000000 13 H 4.010958 2.487480 0.000000 14 H 4.867387 4.192465 2.963720 0.000000 15 C 3.157041 2.684955 3.776157 3.207849 0.000000 16 C 3.647152 3.693718 4.133128 2.583409 1.364154 17 C 3.727725 4.547585 5.363942 3.883532 2.278424 18 O 3.232168 4.252651 5.697168 4.872564 2.339357 19 C 2.852097 3.132351 4.871795 4.575597 1.470433 20 H 3.696257 2.413136 3.405943 3.252960 1.065215 21 H 4.530643 4.348382 4.195380 1.901994 2.225121 22 O 3.155399 3.341711 5.497048 5.653981 2.484731 23 O 4.614480 5.701647 6.334951 4.527504 3.480590 16 17 18 19 20 16 C 0.000000 17 C 1.475194 0.000000 18 O 2.356082 1.409625 0.000000 19 C 2.304921 2.260702 1.413161 0.000000 20 H 2.187550 3.306557 3.333358 2.221177 0.000000 21 H 1.084194 2.226254 3.357829 3.356057 2.722205 22 O 3.508153 3.392614 2.243039 1.218948 2.890357 23 O 2.481237 1.219157 2.238697 3.392446 4.485286 21 22 23 21 H 0.000000 22 O 4.539701 0.000000 23 O 2.870114 4.433660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400981 0.818067 -0.528984 2 6 0 -2.426988 -0.728431 -0.454540 3 6 0 -1.348085 -1.357671 0.360506 4 6 0 -0.743727 -0.724029 1.388689 5 6 0 -0.741178 0.730828 1.375486 6 6 0 -1.353713 1.389035 0.355519 7 1 0 -2.180544 1.087794 -1.629330 8 1 0 -3.407458 -1.111665 -0.088605 9 1 0 -1.319424 -2.459753 0.316682 10 1 0 -0.150462 -1.286566 2.119766 11 1 0 -0.136631 1.288599 2.103073 12 1 0 -1.267962 2.489726 0.298278 13 1 0 -3.373737 1.291512 -0.265242 14 1 0 -2.265429 -1.146833 -1.534006 15 6 0 0.289870 0.708856 -0.970833 16 6 0 0.205721 -0.652690 -0.965462 17 6 0 1.403481 -1.147759 -0.260853 18 8 0 2.138704 -0.055169 0.241879 19 6 0 1.494579 1.110893 -0.229743 20 1 0 -0.237835 1.396286 -1.590228 21 1 0 -0.372458 -1.322588 -1.591898 22 8 0 2.045544 2.173117 0.002530 23 8 0 1.870510 -2.256587 -0.064059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2796044 0.8720234 0.6507238 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8516086304 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.352099095448E-01 A.U. after 14 cycles Convg = 0.7258D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001389175 -0.018275064 0.024326114 2 6 -0.015736060 -0.022848666 -0.007046951 3 6 -0.016433401 0.035820857 0.013370489 4 6 0.015922738 0.009584300 -0.037608910 5 6 0.003963593 0.007394794 0.028252568 6 6 -0.002782443 0.023534300 -0.014699092 7 1 0.007529154 0.016394982 0.001719924 8 1 -0.001530312 0.003338368 -0.002397579 9 1 -0.001508388 -0.005040321 0.001118838 10 1 0.004275309 0.000963506 -0.003211378 11 1 0.002747235 0.001067483 0.002820831 12 1 0.000470909 -0.001865365 -0.000576508 13 1 -0.002621100 0.004410310 0.003995450 14 1 0.005698211 0.023153212 -0.008549966 15 6 -0.007449589 -0.015011091 -0.006925824 16 6 -0.006533544 -0.032293244 0.010494885 17 6 0.015940941 -0.003624282 0.012001364 18 8 -0.000844714 -0.002661709 -0.001401801 19 6 0.015163525 -0.006557352 -0.003770976 20 1 -0.014445459 -0.007350454 -0.015961809 21 1 -0.006902852 -0.010488156 0.002059267 22 8 0.002967450 0.001024569 -0.001759672 23 8 0.003497973 -0.000670977 0.003750736 ------------------------------------------------------------------- Cartesian Forces: Max 0.037608910 RMS 0.012596037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037262534 RMS 0.008331684 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= -1.08D-02 DEPred=-4.05D-02 R= 2.66D-01 Trust test= 2.66D-01 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00855 0.01526 0.01861 0.01976 Eigenvalues --- 0.02045 0.02381 0.02657 0.02756 0.02951 Eigenvalues --- 0.03189 0.03687 0.03841 0.03991 0.04393 Eigenvalues --- 0.04570 0.04766 0.05736 0.06042 0.07017 Eigenvalues --- 0.07197 0.08817 0.09714 0.10604 0.10993 Eigenvalues --- 0.11742 0.11871 0.12356 0.13058 0.15473 Eigenvalues --- 0.16094 0.17489 0.17622 0.20865 0.23951 Eigenvalues --- 0.25686 0.27492 0.30514 0.32060 0.32275 Eigenvalues --- 0.32929 0.34943 0.35318 0.35556 0.36496 Eigenvalues --- 0.36637 0.37092 0.39021 0.40551 0.41634 Eigenvalues --- 0.45833 0.46068 0.50751 0.56840 0.62621 Eigenvalues --- 0.69801 0.80543 1.00553 1.02936 1.23761 Eigenvalues --- 3.196651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.24913071D-03 EMin= 5.65862375D-03 Quartic linear search produced a step of -0.31587. Iteration 1 RMS(Cart)= 0.04203886 RMS(Int)= 0.00252356 Iteration 2 RMS(Cart)= 0.00313362 RMS(Int)= 0.00172502 Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00172501 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00172501 Iteration 1 RMS(Cart)= 0.00037256 RMS(Int)= 0.00010359 Iteration 2 RMS(Cart)= 0.00008517 RMS(Int)= 0.00011346 Iteration 3 RMS(Cart)= 0.00002544 RMS(Int)= 0.00011977 Iteration 4 RMS(Cart)= 0.00000770 RMS(Int)= 0.00012192 Iteration 5 RMS(Cart)= 0.00000233 RMS(Int)= 0.00012259 Iteration 6 RMS(Cart)= 0.00000071 RMS(Int)= 0.00012280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92625 -0.01964 -0.02466 -0.00487 -0.03251 2.89374 R2 2.80618 0.00738 0.00259 0.00027 0.00267 2.80884 R3 2.18106 -0.01431 -0.02380 0.00341 -0.02063 2.16043 R4 2.10428 0.00309 0.00395 0.01114 0.01509 2.11937 R5 2.81834 0.00077 -0.00067 -0.00451 -0.00511 2.81322 R6 2.10609 0.00251 0.00386 0.00791 0.01178 2.11786 R7 2.20897 -0.01455 -0.03072 -0.02832 -0.05928 2.14969 R8 2.55212 0.02403 0.01508 0.01235 0.02730 2.57942 R9 2.08498 0.00168 -0.00078 0.00270 0.00192 2.08691 R10 4.08352 0.03390 0.00000 0.00000 0.00000 4.08352 R11 2.74940 -0.03222 -0.03175 -0.01737 -0.04905 2.70035 R12 2.07258 0.00183 0.00454 0.00239 0.00693 2.07951 R13 2.56945 0.00589 0.00797 0.00467 0.01284 2.58229 R14 2.07523 0.00118 0.00390 -0.00065 0.00325 2.07848 R15 2.08911 0.00068 -0.00232 -0.00218 -0.00449 2.08462 R16 4.19299 0.03726 0.00000 0.00000 0.00000 4.19299 R17 3.71792 -0.00133 -0.11413 0.12204 0.00717 3.72509 R18 3.59425 0.00814 -0.10676 0.20539 0.09972 3.69397 R19 2.57788 0.02843 0.02876 -0.00156 0.03001 2.60789 R20 2.77872 0.01894 0.02294 0.01291 0.03582 2.81454 R21 2.01297 0.01667 0.02708 0.01480 0.04312 2.05609 R22 2.78771 0.02087 0.02045 0.00698 0.02741 2.81513 R23 2.04883 0.00419 0.01334 0.00846 0.02477 2.07360 R24 2.66380 0.00480 -0.00010 0.00152 0.00148 2.66528 R25 2.30387 0.00477 0.00385 -0.00318 0.00066 2.30454 R26 2.67049 0.00523 -0.00010 -0.00803 -0.00806 2.66242 R27 2.30348 0.00279 0.00439 -0.00346 0.00093 2.30441 A1 1.94680 0.00651 0.02006 0.03003 0.04889 1.99569 A2 1.85713 0.00186 -0.02747 0.05600 0.02522 1.88235 A3 1.98075 -0.00507 -0.00517 -0.03695 -0.03845 1.94230 A4 1.92123 0.00014 -0.01604 -0.01250 -0.02739 1.89384 A5 1.88760 -0.00110 0.01210 -0.01343 -0.00124 1.88636 A6 1.86846 -0.00259 0.01385 -0.02460 -0.01054 1.85792 A7 2.02138 -0.00645 -0.00310 -0.02983 -0.03201 1.98937 A8 1.95409 -0.00093 0.00244 -0.01074 -0.00574 1.94835 A9 1.88678 -0.00097 -0.02113 -0.03198 -0.05737 1.82941 A10 1.88799 0.00174 0.01455 -0.01701 -0.00618 1.88181 A11 1.82727 0.01005 0.00587 0.08898 0.09741 1.92467 A12 1.87729 -0.00263 0.00029 0.00987 0.01073 1.88802 A13 2.14342 0.00036 -0.00610 -0.00238 -0.00858 2.13483 A14 2.00261 -0.00155 0.00717 0.00595 0.01314 2.01576 A15 2.07976 0.00136 0.00928 0.00259 0.01256 2.09232 A16 2.05222 0.00165 0.01308 0.00841 0.02059 2.07280 A17 2.10470 0.00459 0.00577 0.00370 0.00991 2.11461 A18 2.11529 -0.00636 -0.01976 -0.01497 -0.03460 2.08069 A19 2.08298 -0.00086 0.00413 -0.00788 -0.00457 2.07841 A20 2.09768 -0.00342 -0.01536 -0.00477 -0.02014 2.07754 A21 2.09340 0.00434 0.00977 0.00759 0.01711 2.11051 A22 2.18756 -0.00218 -0.01769 -0.03013 -0.04814 2.13941 A23 1.98962 0.00190 0.01038 0.01678 0.02747 2.01709 A24 2.07816 -0.00061 0.01111 0.00514 0.01653 2.09469 A25 1.77858 0.01147 0.04081 -0.03922 0.00340 1.78197 A26 1.77087 0.01716 0.04445 -0.06513 -0.02217 1.74870 A27 1.89805 -0.00682 -0.01063 -0.01164 -0.02276 1.87530 A28 2.23425 0.00014 0.04248 0.00242 0.04741 2.28166 A29 2.12056 0.00600 -0.02513 -0.00161 -0.02679 2.09377 A30 1.86163 0.00047 0.00113 0.01213 0.01246 1.87409 A31 2.27485 -0.00565 0.02165 -0.01417 0.01148 2.28633 A32 2.09625 0.00572 -0.01176 -0.00155 -0.01368 2.08257 A33 1.91103 -0.00416 -0.00318 -0.00824 -0.01133 1.89970 A34 2.33693 0.00420 0.00347 0.00694 0.01042 2.34735 A35 2.03485 -0.00006 -0.00017 0.00087 0.00075 2.03561 A36 1.85751 0.00981 0.01011 0.00579 0.01620 1.87371 A37 1.89234 0.00082 0.00266 0.00506 0.00779 1.90013 A38 2.35268 0.00122 -0.00033 -0.00441 -0.00474 2.34794 A39 2.03693 -0.00203 -0.00194 -0.00040 -0.00227 2.03466 A40 1.98181 -0.00710 -0.05322 0.01948 -0.03308 1.94873 A41 2.04437 -0.00892 -0.04714 -0.01857 -0.06653 1.97784 D1 -0.09671 0.00246 0.01780 0.02712 0.04514 -0.05156 D2 2.07897 -0.00126 0.03773 -0.03033 0.00683 2.08580 D3 -2.13946 -0.00564 0.02653 -0.04480 -0.01809 -2.15756 D4 1.99884 0.00749 -0.00833 0.06409 0.05764 2.05648 D5 -2.10867 0.00378 0.01161 0.00664 0.01933 -2.08934 D6 -0.04392 -0.00061 0.00041 -0.00783 -0.00559 -0.04951 D7 -2.23409 0.00269 -0.01097 0.04935 0.03908 -2.19500 D8 -0.05840 -0.00103 0.00897 -0.00810 0.00077 -0.05764 D9 2.00634 -0.00541 -0.00223 -0.02257 -0.02415 1.98219 D10 -0.30236 -0.00375 0.00023 -0.07208 -0.07350 -0.37587 D11 3.09451 0.00028 -0.02088 -0.03669 -0.05924 3.03527 D12 -2.35973 -0.01020 0.03274 -0.15234 -0.11779 -2.47753 D13 1.03714 -0.00617 0.01162 -0.11694 -0.10353 0.93361 D14 1.88762 -0.00654 0.01844 -0.10828 -0.09000 1.79762 D15 -0.99870 -0.00251 -0.00267 -0.07288 -0.07574 -1.07444 D16 -1.69251 -0.00536 -0.04554 0.04254 0.00320 -1.68931 D17 0.41951 0.00368 -0.04496 0.10547 0.06181 0.48133 D18 2.46727 0.00097 -0.03168 0.06877 0.04057 2.50784 D19 0.46739 -0.00118 -0.03293 0.02314 -0.00811 0.45928 D20 -3.03555 -0.00040 0.00703 0.04246 0.05129 -2.98426 D21 -1.74200 0.00356 -0.04655 0.07495 0.02784 -1.71415 D22 1.03825 0.00434 -0.00659 0.09427 0.08725 1.12550 D23 2.54312 0.00096 -0.05679 0.02842 -0.03196 2.51116 D24 -0.95982 0.00174 -0.01682 0.04774 0.02744 -0.93238 D25 1.58405 0.00281 0.05325 0.05012 0.09642 1.68048 D26 -0.58041 0.00521 0.06463 0.05169 0.11258 -0.46783 D27 -2.58598 -0.00036 0.04491 0.02482 0.06410 -2.52187 D28 -0.43212 -0.00227 0.02436 -0.03953 -0.01670 -0.44883 D29 2.86626 -0.00083 0.03244 -0.01791 0.01374 2.88000 D30 3.08599 -0.00250 -0.01688 -0.06025 -0.07847 3.00751 D31 0.10118 -0.00106 -0.00881 -0.03863 -0.04803 0.05315 D32 0.01609 0.00005 -0.00660 -0.01268 -0.01979 -0.00371 D33 -2.98066 -0.00077 0.00276 0.02659 0.02899 -2.95166 D34 2.99989 -0.00036 -0.01208 -0.03265 -0.04553 2.95436 D35 0.00314 -0.00117 -0.00271 0.00662 0.00326 0.00640 D36 0.36680 0.00144 -0.00823 0.06519 0.05724 0.42404 D37 -3.04189 -0.00246 0.01357 0.02934 0.04324 -2.99865 D38 -2.91928 0.00160 -0.02014 0.02498 0.00433 -2.91495 D39 -0.04479 -0.00230 0.00166 -0.01087 -0.00967 -0.05446 D40 0.68795 0.00617 0.08688 -0.11574 -0.02841 0.65954 D41 -0.48487 0.00725 -0.09521 -0.04730 -0.14111 -0.62598 D42 -0.04223 0.00106 0.00667 0.03006 0.03679 -0.00544 D43 -2.83898 -0.00219 -0.03896 0.04096 0.00335 -2.83563 D44 2.83658 -0.00111 0.04063 -0.01657 0.02109 2.85767 D45 0.03983 -0.00436 -0.00500 -0.00567 -0.01236 0.02747 D46 -0.01022 -0.00028 -0.00657 -0.01372 -0.01988 -0.03011 D47 3.07405 -0.00010 0.00883 -0.00774 0.00226 3.07631 D48 -2.90942 0.00259 -0.04478 0.02843 -0.01944 -2.92886 D49 0.17485 0.00277 -0.02938 0.03441 0.00271 0.17756 D50 0.87424 0.00042 -0.04387 0.06348 0.01922 0.89346 D51 -2.56000 -0.00381 -0.00414 0.01035 0.00432 -2.55567 D52 0.08176 -0.00152 -0.00464 -0.03732 -0.04250 0.03926 D53 -3.02885 -0.00064 -0.01605 -0.01918 -0.03612 -3.06497 D54 2.92092 -0.00123 0.03968 -0.05026 -0.00850 2.91242 D55 -0.18969 -0.00035 0.02828 -0.03212 -0.00212 -0.19181 D56 -1.06958 0.00195 0.06939 0.01424 0.08434 -0.98524 D57 2.45572 -0.00042 0.01686 0.02466 0.04263 2.49835 D58 -0.08695 0.00090 0.00007 0.02872 0.02939 -0.05756 D59 3.02968 0.00029 0.00924 0.01427 0.02454 3.05422 D60 0.06039 -0.00015 0.00416 -0.00956 -0.00616 0.05423 D61 -3.03568 -0.00039 -0.00807 -0.01412 -0.02365 -3.05933 Item Value Threshold Converged? Maximum Force 0.032330 0.000450 NO RMS Force 0.007018 0.000300 NO Maximum Displacement 0.180662 0.001800 NO RMS Displacement 0.042465 0.001200 NO Predicted change in Energy=-8.673693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.707771 3.370851 -0.073509 2 6 0 -5.765667 3.331231 1.456185 3 6 0 -4.448189 3.088614 2.105491 4 6 0 -3.267726 3.428030 1.510137 5 6 0 -3.213466 3.503314 0.084192 6 6 0 -4.340326 3.229830 -0.638773 7 1 0 -6.354706 2.516132 -0.470949 8 1 0 -6.186541 4.280232 1.878427 9 1 0 -4.481757 2.900701 3.193211 10 1 0 -2.331162 3.471041 2.086282 11 1 0 -2.234582 3.596706 -0.408563 12 1 0 -4.285223 3.150372 -1.737658 13 1 0 -6.153621 4.319075 -0.473382 14 1 0 -6.486243 2.484919 1.698223 15 6 0 -4.245696 1.096916 -0.034667 16 6 0 -4.342814 1.069953 1.341681 17 6 0 -3.009544 0.672272 1.874082 18 8 0 -2.115658 0.516914 0.794231 19 6 0 -2.848414 0.724313 -0.391111 20 1 0 -5.018175 1.105240 -0.800843 21 1 0 -5.219078 1.027576 2.000802 22 8 0 -2.253063 0.541737 -1.439566 23 8 0 -2.569613 0.434785 2.986404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531303 0.000000 3 C 2.532637 1.488694 0.000000 4 C 2.909472 2.500398 1.364970 0.000000 5 C 2.502793 2.902707 2.404614 1.428962 0.000000 6 C 1.486376 2.535888 2.750011 2.409890 1.366487 7 H 1.143253 2.173753 3.255855 3.779644 3.339176 8 H 2.205958 1.120726 2.119760 3.062902 3.558379 9 H 3.520740 2.202507 1.104343 2.141188 3.411408 10 H 4.009517 3.494623 2.151376 1.100429 2.188120 11 H 3.496614 4.002040 3.388020 2.185692 1.099883 12 H 2.200374 3.524920 3.847099 3.414758 2.142981 13 H 1.121521 2.202175 3.327630 3.613406 3.101752 14 H 2.128362 1.137566 2.164250 3.359120 3.788574 15 C 2.703692 3.086279 2.930553 2.962590 2.621141 16 C 3.026549 2.674136 2.160903 2.597059 2.962761 17 C 4.284374 3.852391 2.821694 2.791651 3.355606 18 O 4.669176 4.656300 3.711300 3.211600 3.260050 19 C 3.909086 4.326533 3.792390 3.331764 2.842890 20 H 2.477408 3.256986 3.564469 3.714842 3.129061 21 H 3.167416 2.429442 2.202977 3.132204 3.718219 22 O 4.669583 5.339011 4.885959 4.249821 3.466288 23 O 5.275565 4.576651 3.368659 3.409727 4.272383 6 7 8 9 10 6 C 0.000000 7 H 2.143654 0.000000 8 H 3.293653 2.942770 0.000000 9 H 3.848692 4.133026 2.556961 0.000000 10 H 3.394238 4.862118 3.944863 2.485083 0.000000 11 H 2.149826 4.259924 4.616873 4.301976 2.499875 12 H 1.103132 2.507902 4.238829 4.941097 4.306240 13 H 2.121755 1.814123 2.352360 4.272098 4.677845 14 H 3.259049 2.173380 1.829056 2.534921 4.288090 15 C 2.218834 2.579233 4.190503 3.705208 3.714880 16 C 2.930405 3.069979 3.740765 2.607510 3.219689 17 C 3.824464 4.482086 4.807360 2.978827 2.887618 18 O 3.789797 4.854594 5.648906 4.127466 3.231517 19 C 2.926561 3.938410 5.379448 4.500204 3.734908 20 H 2.235985 1.971234 4.315570 4.411790 4.599189 21 H 3.548166 3.100807 3.395693 2.339674 3.783898 22 O 3.496253 4.654023 6.360635 5.656361 4.584597 23 O 4.908117 5.532832 5.394187 3.127268 3.175835 11 12 13 14 15 11 H 0.000000 12 H 2.484116 0.000000 13 H 3.985584 2.540703 0.000000 14 H 4.873524 4.134319 2.861928 0.000000 15 C 3.230067 2.668038 3.770273 3.154284 0.000000 16 C 3.727261 3.716691 4.138873 2.592979 1.380033 17 C 3.789901 4.562127 5.356769 3.924799 2.313377 18 O 3.308470 4.248833 5.689325 4.877731 2.358079 19 C 2.937301 3.124640 4.884002 4.549598 1.489390 20 H 3.756285 2.365884 3.424209 3.209995 1.088034 21 H 4.616566 4.399368 4.222431 1.954765 2.257303 22 O 3.224305 3.320167 5.515084 5.616181 2.500510 23 O 4.651429 5.712661 6.316878 4.604612 3.517747 16 17 18 19 20 16 C 0.000000 17 C 1.489701 0.000000 18 O 2.359190 1.410406 0.000000 19 C 2.314144 2.271512 1.408893 0.000000 20 H 2.246723 3.373022 3.363777 2.240725 0.000000 21 H 1.097304 2.241504 3.368651 3.381311 2.809913 22 O 3.518722 3.401406 2.238157 1.219441 2.893327 23 O 2.500559 1.219509 2.240188 3.401347 4.559408 21 22 23 21 H 0.000000 22 O 4.568306 0.000000 23 O 2.888335 4.438565 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397803 0.755646 -0.523425 2 6 0 -2.395955 -0.775248 -0.488100 3 6 0 -1.318035 -1.359718 0.356112 4 6 0 -0.770207 -0.686434 1.409542 5 6 0 -0.799883 0.742204 1.402826 6 6 0 -1.370118 1.389770 0.343214 7 1 0 -2.212923 1.081488 -1.603551 8 1 0 -3.375001 -1.181294 -0.123928 9 1 0 -1.194311 -2.454360 0.278498 10 1 0 -0.161197 -1.207461 2.163586 11 1 0 -0.207557 1.291942 2.148937 12 1 0 -1.283057 2.485882 0.254566 13 1 0 -3.399736 1.168347 -0.234255 14 1 0 -2.262202 -1.091115 -1.572717 15 6 0 0.264469 0.705675 -0.992211 16 6 0 0.229180 -0.673899 -0.987495 17 6 0 1.430716 -1.147165 -0.244840 18 8 0 2.143263 -0.026552 0.230292 19 6 0 1.484048 1.123720 -0.246457 20 1 0 -0.272290 1.427480 -1.604343 21 1 0 -0.329587 -1.381837 -1.612539 22 8 0 2.014082 2.195330 -0.006140 23 8 0 1.912580 -2.242074 -0.007808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2691399 0.8668912 0.6503547 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0463367259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.444455093648E-01 A.U. after 14 cycles Convg = 0.5916D-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 -0.005557843 -0.005780210 0.002009456 2 6 -0.005402093 -0.006964941 -0.010575185 3 6 -0.005434402 0.024294505 0.011229522 4 6 0.006200366 0.005444261 -0.011798654 5 6 0.003073509 0.001453179 0.009513280 6 6 0.000243900 0.022323122 -0.004844355 7 1 0.002783792 0.010798773 0.002084597 8 1 -0.000832501 0.000820711 -0.002131747 9 1 -0.000371483 -0.000825512 -0.000049371 10 1 0.000540329 0.001304666 -0.000370330 11 1 0.000820677 0.001880557 0.000302057 12 1 -0.000209820 -0.001030926 -0.000297693 13 1 -0.000224065 0.001524956 0.002404442 14 1 0.002124150 0.009597634 0.005551478 15 6 0.000640504 -0.017898304 -0.000379108 16 6 -0.002887924 -0.023846067 0.002171084 17 6 0.003834300 -0.002731265 0.000054538 18 8 -0.000535812 -0.002024180 0.001269280 19 6 0.001706275 -0.000903595 -0.000662250 20 1 -0.003289653 -0.008716852 -0.000531253 21 1 0.000283531 -0.010153352 -0.004864189 22 8 0.001263803 0.000668958 -0.000779465 23 8 0.001230460 0.000763884 0.000693866 ------------------------------------------------------------------- Cartesian Forces: Max 0.024294505 RMS 0.006881678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029715889 RMS 0.004435613 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= -9.24D-03 DEPred=-8.67D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 1.4270D+00 1.3941D+00 Trust test= 1.06D+00 RLast= 4.65D-01 DXMaxT set to 1.39D+00 ITU= 1 0 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.00916 0.01487 0.01863 0.02018 Eigenvalues --- 0.02045 0.02389 0.02662 0.02772 0.02960 Eigenvalues --- 0.03152 0.03711 0.03843 0.04019 0.04398 Eigenvalues --- 0.04559 0.04760 0.05800 0.06905 0.07085 Eigenvalues --- 0.07202 0.08878 0.09671 0.10705 0.10951 Eigenvalues --- 0.11712 0.11785 0.12224 0.13134 0.15532 Eigenvalues --- 0.16075 0.17551 0.17712 0.20662 0.23645 Eigenvalues --- 0.25392 0.27463 0.30568 0.32038 0.32262 Eigenvalues --- 0.32923 0.34805 0.35321 0.35390 0.36504 Eigenvalues --- 0.36689 0.36810 0.39014 0.40565 0.41112 Eigenvalues --- 0.45838 0.46234 0.50596 0.52609 0.62890 Eigenvalues --- 0.69493 0.80371 0.98118 1.00917 1.23394 Eigenvalues --- 3.091081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67406279D-03 EMin= 5.68562833D-03 Quartic linear search produced a step of 0.20976. Iteration 1 RMS(Cart)= 0.03599874 RMS(Int)= 0.00077987 Iteration 2 RMS(Cart)= 0.00101768 RMS(Int)= 0.00030197 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00030196 Iteration 1 RMS(Cart)= 0.00004971 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89374 -0.00743 -0.00682 -0.00385 -0.01090 2.88284 R2 2.80884 0.00430 0.00056 0.00531 0.00562 2.81446 R3 2.16043 -0.00718 -0.00433 -0.01506 -0.01950 2.14093 R4 2.11937 0.00052 0.00317 -0.00079 0.00238 2.12175 R5 2.81322 0.00192 -0.00107 0.00387 0.00304 2.81626 R6 2.11786 0.00020 0.00247 0.00270 0.00517 2.12303 R7 2.14969 -0.00280 -0.01243 -0.00547 -0.01814 2.13155 R8 2.57942 0.00775 0.00573 0.00881 0.01472 2.59414 R9 2.08691 0.00010 0.00040 -0.00104 -0.00064 2.08626 R10 4.08352 0.02972 0.00000 0.00000 0.00000 4.08352 R11 2.70035 -0.01130 -0.01029 -0.01206 -0.02231 2.67804 R12 2.07951 0.00032 0.00145 -0.00090 0.00055 2.08006 R13 2.58229 0.00322 0.00269 0.00389 0.00645 2.58873 R14 2.07848 0.00075 0.00068 0.00071 0.00139 2.07986 R15 2.08462 0.00036 -0.00094 0.00057 -0.00037 2.08425 R16 4.19299 0.02805 0.00000 0.00000 0.00000 4.19299 R17 3.72509 0.00180 0.00150 0.05588 0.05700 3.78209 R18 3.69397 0.00533 0.02092 0.09998 0.12096 3.81493 R19 2.60789 0.00842 0.00629 -0.00441 0.00213 2.61001 R20 2.81454 0.00325 0.00751 -0.00514 0.00243 2.81697 R21 2.05609 0.00192 0.00905 0.00355 0.01250 2.06859 R22 2.81513 0.00482 0.00575 -0.00038 0.00535 2.82048 R23 2.07360 -0.00242 0.00520 -0.00696 -0.00151 2.07210 R24 2.66528 -0.00009 0.00031 -0.00702 -0.00678 2.65851 R25 2.30454 0.00093 0.00014 -0.00253 -0.00239 2.30214 R26 2.66242 0.00159 -0.00169 -0.00004 -0.00176 2.66066 R27 2.30441 0.00119 0.00020 -0.00300 -0.00280 2.30161 A1 1.99569 -0.00089 0.01025 -0.01214 -0.00298 1.99271 A2 1.88235 -0.00099 0.00529 -0.01067 -0.00530 1.87705 A3 1.94230 -0.00038 -0.00806 -0.00816 -0.01568 1.92662 A4 1.89384 0.00339 -0.00575 0.00612 0.00049 1.89434 A5 1.88636 0.00013 -0.00026 0.00193 0.00190 1.88827 A6 1.85792 -0.00120 -0.00221 0.02617 0.02382 1.88174 A7 1.98937 -0.00082 -0.00671 0.00342 -0.00368 1.98569 A8 1.94835 -0.00090 -0.00120 -0.01868 -0.01971 1.92865 A9 1.82941 0.00183 -0.01203 0.04296 0.03099 1.86040 A10 1.88181 -0.00025 -0.00130 0.00556 0.00392 1.88572 A11 1.92467 0.00163 0.02043 -0.02138 -0.00113 1.92354 A12 1.88802 -0.00147 0.00225 -0.01306 -0.01081 1.87721 A13 2.13483 0.00059 -0.00180 -0.00841 -0.01064 2.12419 A14 2.01576 -0.00077 0.00276 0.00479 0.00757 2.02333 A15 2.09232 -0.00027 0.00264 0.00163 0.00435 2.09666 A16 2.07280 -0.00036 0.00432 -0.00443 -0.00056 2.07224 A17 2.11461 0.00110 0.00208 -0.00036 0.00186 2.11647 A18 2.08069 -0.00073 -0.00726 0.00242 -0.00475 2.07593 A19 2.07841 -0.00110 -0.00096 -0.00381 -0.00564 2.07277 A20 2.07754 -0.00031 -0.00423 0.00330 -0.00068 2.07686 A21 2.11051 0.00155 0.00359 -0.00186 0.00182 2.11232 A22 2.13941 0.00158 -0.01010 -0.00545 -0.01644 2.12297 A23 2.01709 -0.00109 0.00576 0.00134 0.00752 2.02461 A24 2.09469 -0.00094 0.00347 0.00114 0.00493 2.09962 A25 1.78197 0.00738 0.00071 0.00034 0.00023 1.78220 A26 1.74870 0.00970 -0.00465 0.00684 0.00124 1.74994 A27 1.87530 -0.00111 -0.00477 0.00046 -0.00444 1.87085 A28 2.28166 -0.00099 0.00995 -0.01751 -0.00797 2.27369 A29 2.09377 0.00165 -0.00562 0.00677 0.00080 2.09457 A30 1.87409 -0.00121 0.00261 -0.00017 0.00221 1.87630 A31 2.28633 -0.00186 0.00241 -0.00003 0.00250 2.28883 A32 2.08257 0.00278 -0.00287 -0.00860 -0.01175 2.07082 A33 1.89970 0.00000 -0.00238 0.00051 -0.00197 1.89773 A34 2.34735 0.00080 0.00219 -0.00072 0.00151 2.34886 A35 2.03561 -0.00079 0.00016 0.00031 0.00052 2.03612 A36 1.87371 0.00217 0.00340 0.00020 0.00345 1.87717 A37 1.90013 0.00016 0.00163 0.00008 0.00172 1.90184 A38 2.34794 0.00052 -0.00099 0.00333 0.00231 2.35025 A39 2.03466 -0.00069 -0.00048 -0.00345 -0.00395 2.03071 A40 1.94873 -0.00159 -0.00694 0.01404 0.00602 1.95475 A41 1.97784 -0.00276 -0.01396 -0.03119 -0.04517 1.93267 D1 -0.05156 0.00081 0.00947 0.03340 0.04289 -0.00867 D2 2.08580 -0.00084 0.00143 0.02881 0.03029 2.11609 D3 -2.15756 -0.00197 -0.00379 0.02889 0.02519 -2.13236 D4 2.05648 0.00385 0.01209 0.02570 0.03784 2.09432 D5 -2.08934 0.00220 0.00405 0.02111 0.02524 -2.06410 D6 -0.04951 0.00107 -0.00117 0.02119 0.02014 -0.02937 D7 -2.19500 0.00160 0.00820 0.04644 0.05475 -2.14025 D8 -0.05764 -0.00004 0.00016 0.04184 0.04215 -0.01549 D9 1.98219 -0.00117 -0.00507 0.04192 0.03705 2.01924 D10 -0.37587 -0.00237 -0.01542 -0.07071 -0.08630 -0.46217 D11 3.03527 -0.00033 -0.01243 -0.05872 -0.07145 2.96381 D12 -2.47753 -0.00297 -0.02471 -0.05356 -0.07797 -2.55549 D13 0.93361 -0.00093 -0.02172 -0.04157 -0.06312 0.87049 D14 1.79762 -0.00339 -0.01888 -0.08847 -0.10732 1.69030 D15 -1.07444 -0.00135 -0.01589 -0.07647 -0.09247 -1.16691 D16 -1.68931 0.00043 0.00067 0.03971 0.04128 -1.64803 D17 0.48133 0.00083 0.01297 0.02198 0.03465 0.51598 D18 2.50784 0.00204 0.00851 0.04079 0.04973 2.55757 D19 0.45928 0.00075 -0.00170 0.01459 0.01312 0.47240 D20 -2.98426 -0.00097 0.01076 0.00778 0.01873 -2.96552 D21 -1.71415 0.00267 0.00584 0.03221 0.03815 -1.67600 D22 1.12550 0.00095 0.01830 0.02540 0.04376 1.16926 D23 2.51116 0.00368 -0.00670 0.05662 0.04950 2.56066 D24 -0.93238 0.00196 0.00576 0.04981 0.05511 -0.87727 D25 1.68048 -0.00108 0.02023 0.00092 0.02074 1.70121 D26 -0.46783 -0.00212 0.02361 -0.01765 0.00639 -0.46144 D27 -2.52187 -0.00187 0.01345 -0.00458 0.00863 -2.51324 D28 -0.44883 -0.00176 -0.00350 -0.03337 -0.03701 -0.48584 D29 2.88000 -0.00172 0.00288 -0.01907 -0.01633 2.86367 D30 3.00751 0.00011 -0.01646 -0.02669 -0.04324 2.96427 D31 0.05315 0.00014 -0.01008 -0.01240 -0.02256 0.03059 D32 -0.00371 0.00056 -0.00415 0.00036 -0.00406 -0.00777 D33 -2.95166 -0.00041 0.00608 0.01419 0.01986 -2.93181 D34 2.95436 0.00072 -0.00955 -0.01393 -0.02354 2.93081 D35 0.00640 -0.00024 0.00068 -0.00011 0.00038 0.00678 D36 0.42404 0.00151 0.01201 0.05580 0.06752 0.49156 D37 -2.99865 -0.00061 0.00907 0.04326 0.05223 -2.94642 D38 -2.91495 0.00227 0.00091 0.04229 0.04279 -2.87216 D39 -0.05446 0.00015 -0.00203 0.02975 0.02750 -0.02696 D40 0.65954 0.00145 -0.00596 -0.07370 -0.07986 0.57968 D41 -0.62598 0.00438 -0.02960 0.02836 -0.00053 -0.62651 D42 -0.00544 -0.00002 0.00772 0.01069 0.01837 0.01293 D43 -2.83563 0.00049 0.00070 0.04543 0.04607 -2.78956 D44 2.85767 -0.00165 0.00442 -0.03058 -0.02604 2.83163 D45 0.02747 -0.00113 -0.00259 0.00416 0.00166 0.02913 D46 -0.03011 0.00025 -0.00417 0.00056 -0.00359 -0.03370 D47 3.07631 -0.00010 0.00047 -0.00092 -0.00044 3.07587 D48 -2.92886 0.00210 -0.00408 0.04101 0.03693 -2.89193 D49 0.17756 0.00175 0.00057 0.03954 0.04008 0.21764 D50 0.89346 0.00298 0.00403 0.08058 0.08436 0.97783 D51 -2.55567 0.00076 0.00091 0.03354 0.03427 -2.52141 D52 0.03926 -0.00018 -0.00892 -0.01853 -0.02747 0.01179 D53 -3.06497 -0.00017 -0.00758 -0.02191 -0.02957 -3.09454 D54 2.91242 -0.00149 -0.00178 -0.04690 -0.04852 2.86390 D55 -0.19181 -0.00148 -0.00044 -0.05028 -0.05061 -0.24243 D56 -0.98524 -0.00087 0.01769 -0.01891 -0.00106 -0.98630 D57 2.49835 0.00038 0.00894 0.01781 0.02681 2.52516 D58 -0.05756 0.00024 0.00616 0.01867 0.02482 -0.03274 D59 3.05422 0.00026 0.00515 0.02134 0.02653 3.08075 D60 0.05423 -0.00025 -0.00129 -0.01210 -0.01345 0.04078 D61 -3.05933 0.00001 -0.00496 -0.01107 -0.01607 -3.07540 Item Value Threshold Converged? Maximum Force 0.011382 0.000450 NO RMS Force 0.002451 0.000300 NO Maximum Displacement 0.118814 0.001800 NO RMS Displacement 0.036305 0.001200 NO Predicted change in Energy=-2.324681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.701689 3.391987 -0.084258 2 6 0 -5.777934 3.321751 1.437748 3 6 0 -4.461763 3.083028 2.094787 4 6 0 -3.282223 3.470842 1.509336 5 6 0 -3.215964 3.546697 0.095763 6 6 0 -4.328319 3.221430 -0.634641 7 1 0 -6.360282 2.568025 -0.497633 8 1 0 -6.207574 4.272474 1.854515 9 1 0 -4.495604 2.853864 3.174214 10 1 0 -2.349468 3.533196 2.090424 11 1 0 -2.233329 3.659580 -0.386983 12 1 0 -4.258072 3.092214 -1.727726 13 1 0 -6.107119 4.372549 -0.451355 14 1 0 -6.494614 2.486907 1.686183 15 6 0 -4.254446 1.090824 -0.019594 16 6 0 -4.329127 1.055551 1.359093 17 6 0 -2.985316 0.656323 1.871386 18 8 0 -2.120478 0.473874 0.776894 19 6 0 -2.867014 0.696457 -0.395923 20 1 0 -5.049631 1.080540 -0.771812 21 1 0 -5.190989 0.985070 2.033298 22 8 0 -2.286335 0.509321 -1.450064 23 8 0 -2.521747 0.438250 2.976675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525532 0.000000 3 C 2.526086 1.490300 0.000000 4 C 2.898201 2.501184 1.372758 0.000000 5 C 2.497032 2.900899 2.400646 1.417157 0.000000 6 C 1.489348 2.531056 2.736191 2.398575 1.369899 7 H 1.132933 2.157066 3.254266 3.783840 3.346140 8 H 2.188611 1.123460 2.126116 3.052776 3.545376 9 H 3.515943 2.208755 1.104003 2.150528 3.405049 10 H 3.998320 3.496437 2.159736 1.100720 2.174781 11 H 3.491814 4.000999 3.384895 2.175277 1.100617 12 H 2.207914 3.518934 3.827948 3.402089 2.148873 13 H 1.122781 2.186607 3.294374 3.554915 3.056165 14 H 2.140645 1.127969 2.157499 3.364350 3.795015 15 C 2.719199 3.069511 2.912468 2.991209 2.668907 16 C 3.070199 2.690890 2.160903 2.636705 3.006817 17 C 4.322856 3.884747 2.849334 2.853200 3.400044 18 O 4.699152 4.682319 3.745149 3.296656 3.332607 19 C 3.924079 4.327582 3.800340 3.391109 2.913313 20 H 2.498139 3.230419 3.545835 3.747120 3.193267 21 H 3.246245 2.481786 2.221932 3.177575 3.770504 22 O 4.673310 5.332961 4.891056 4.303539 3.532625 23 O 5.310923 4.613635 3.396504 3.453697 4.294652 6 7 8 9 10 6 C 0.000000 7 H 2.138827 0.000000 8 H 3.291230 2.908792 0.000000 9 H 3.830204 4.128097 2.585518 0.000000 10 H 3.382163 4.869931 3.935374 2.498398 0.000000 11 H 2.154598 4.270301 4.603757 4.295252 2.483346 12 H 1.102935 2.491424 4.245707 4.913476 4.291329 13 H 2.126687 1.822784 2.310225 4.248309 4.613577 14 H 3.258617 2.189447 1.816309 2.518915 4.294225 15 C 2.218834 2.616332 4.177308 3.656074 3.747840 16 C 2.943809 3.140159 3.758005 2.560529 3.254631 17 C 3.829309 4.545026 4.843530 2.967746 2.954434 18 O 3.796848 4.897533 5.682868 4.129493 3.337252 19 C 2.927095 3.964346 5.386252 4.478012 3.807475 20 H 2.263298 2.001398 4.292654 4.361508 4.636680 21 H 3.586559 3.206027 3.445641 2.297312 3.817126 22 O 3.491439 4.662878 6.360635 5.635752 4.656486 23 O 4.904222 5.598313 5.435609 3.125752 3.223944 11 12 13 14 15 11 H 0.000000 12 H 2.493808 0.000000 13 H 3.939380 2.585992 0.000000 14 H 4.881775 4.125930 2.876606 0.000000 15 C 3.289133 2.631215 3.793223 3.142782 0.000000 16 C 3.771223 3.698851 4.176297 2.616315 1.381159 17 C 3.832136 4.528475 5.380624 3.962388 2.318467 18 O 3.393533 4.206915 5.709778 4.900222 2.359839 19 C 3.030138 3.073825 4.900511 4.549765 1.490676 20 H 3.838111 2.363720 3.472507 3.179244 1.094649 21 H 4.664603 4.410861 4.299745 2.018773 2.258908 22 O 3.325218 3.261315 5.524521 5.608610 2.501569 23 O 4.666299 5.673600 6.331271 4.652531 3.522176 16 17 18 19 20 16 C 0.000000 17 C 1.492534 0.000000 18 O 2.356997 1.406821 0.000000 19 C 2.312316 2.270748 1.407963 0.000000 20 H 2.249557 3.380511 3.368452 2.247805 0.000000 21 H 1.096506 2.235908 3.356771 3.374207 2.810292 22 O 3.516067 3.397384 2.233407 1.217958 2.902089 23 O 2.502849 1.218242 2.236363 3.400043 4.566606 21 22 23 21 H 0.000000 22 O 4.560391 0.000000 23 O 2.883371 4.433563 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410697 0.758726 -0.519576 2 6 0 -2.390883 -0.766572 -0.537577 3 6 0 -1.322965 -1.363565 0.313391 4 6 0 -0.826747 -0.709093 1.413346 5 6 0 -0.856082 0.707613 1.433814 6 6 0 -1.369933 1.371957 0.351582 7 1 0 -2.246438 1.115024 -1.582406 8 1 0 -3.378968 -1.177016 -0.194963 9 1 0 -1.162328 -2.449427 0.195399 10 1 0 -0.240212 -1.240836 2.178074 11 1 0 -0.286749 1.241875 2.209560 12 1 0 -1.240533 2.463059 0.255569 13 1 0 -3.414387 1.132907 -0.183079 14 1 0 -2.249311 -1.074201 -1.613511 15 6 0 0.267384 0.700889 -0.987104 16 6 0 0.260540 -0.680253 -0.988567 17 6 0 1.464240 -1.135933 -0.232843 18 8 0 2.166019 -0.005242 0.223435 19 6 0 1.485723 1.134676 -0.245757 20 1 0 -0.267624 1.411837 -1.624738 21 1 0 -0.256866 -1.398413 -1.635762 22 8 0 2.000898 2.210752 -0.000649 23 8 0 1.950575 -2.222445 0.026165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2677862 0.8535514 0.6453711 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0650101165 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.474958575788E-01 A.U. after 14 cycles Convg = 0.7607D-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 -0.001544386 -0.005131662 0.000337119 2 6 -0.000788858 -0.001455940 -0.004495022 3 6 -0.001757011 0.020982489 0.008321365 4 6 0.001975476 0.002046238 -0.001359510 5 6 0.003616098 -0.001127506 0.001929021 6 6 -0.001512478 0.019344402 -0.005125128 7 1 -0.000427746 0.007393912 -0.001049992 8 1 0.000184860 0.000081081 -0.000944054 9 1 -0.000253846 0.001122723 0.000055086 10 1 -0.000142753 0.001479614 0.000677294 11 1 0.000288209 0.001905121 -0.000197779 12 1 -0.000404933 0.000191356 -0.000033374 13 1 -0.000148832 -0.000031696 0.000641599 14 1 -0.000269818 0.004403902 0.004436490 15 6 -0.001279242 -0.016066875 -0.004565749 16 6 -0.001661014 -0.018172230 0.005409400 17 6 -0.000056417 -0.001325384 -0.002251130 18 8 0.001826544 -0.001633592 0.000592591 19 6 -0.000907927 0.000868410 0.000517938 20 1 0.000086816 -0.007162955 0.002776161 21 1 -0.000904289 -0.008009193 -0.005073055 22 8 0.002293574 0.000110519 -0.003999507 23 8 0.001787972 0.000187266 0.003400239 ------------------------------------------------------------------- Cartesian Forces: Max 0.020982489 RMS 0.005306898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024962182 RMS 0.003361011 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= -3.05D-03 DEPred=-2.32D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.3445D+00 1.1216D+00 Trust test= 1.31D+00 RLast= 3.74D-01 DXMaxT set to 1.39D+00 ITU= 1 1 0 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00896 0.01398 0.01857 0.02003 Eigenvalues --- 0.02046 0.02320 0.02597 0.02773 0.02839 Eigenvalues --- 0.03005 0.03619 0.03787 0.04009 0.04394 Eigenvalues --- 0.04573 0.05097 0.05731 0.06590 0.07018 Eigenvalues --- 0.07200 0.08855 0.09678 0.10641 0.10915 Eigenvalues --- 0.11666 0.11723 0.12168 0.13098 0.15604 Eigenvalues --- 0.16022 0.17157 0.17561 0.20455 0.23222 Eigenvalues --- 0.25086 0.27526 0.30502 0.32055 0.32359 Eigenvalues --- 0.32958 0.34864 0.35318 0.35422 0.36504 Eigenvalues --- 0.36661 0.36951 0.39307 0.40605 0.41194 Eigenvalues --- 0.45439 0.46041 0.50536 0.52538 0.64634 Eigenvalues --- 0.69724 0.80165 0.97254 1.00835 1.23330 Eigenvalues --- 3.048481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37550413D-03 EMin= 4.46871968D-03 Quartic linear search produced a step of 0.80389. Iteration 1 RMS(Cart)= 0.05269349 RMS(Int)= 0.00280747 Iteration 2 RMS(Cart)= 0.00313314 RMS(Int)= 0.00125540 Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00125536 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00125536 Iteration 1 RMS(Cart)= 0.00020770 RMS(Int)= 0.00002609 Iteration 2 RMS(Cart)= 0.00001594 RMS(Int)= 0.00002725 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00002773 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88284 -0.00149 -0.00877 0.00689 -0.00122 2.88162 R2 2.81446 0.00191 0.00451 -0.00622 -0.00205 2.81241 R3 2.14093 -0.00202 -0.01568 0.00412 -0.01083 2.13010 R4 2.12175 -0.00018 0.00191 0.00337 0.00528 2.12703 R5 2.81626 0.00130 0.00244 -0.00008 0.00286 2.81912 R6 2.12303 -0.00035 0.00415 -0.00301 0.00114 2.12417 R7 2.13155 0.00123 -0.01458 -0.00345 -0.01932 2.11223 R8 2.59414 0.00213 0.01183 -0.00272 0.00937 2.60351 R9 2.08626 -0.00017 -0.00052 -0.00097 -0.00149 2.08478 R10 4.08352 0.02496 0.00000 0.00000 0.00000 4.08352 R11 2.67804 -0.00142 -0.01793 0.01082 -0.00719 2.67085 R12 2.08006 0.00032 0.00044 -0.00077 -0.00033 2.07973 R13 2.58873 0.00364 0.00518 0.00311 0.00796 2.59669 R14 2.07986 0.00054 0.00111 -0.00082 0.00029 2.08015 R15 2.08425 -0.00002 -0.00030 -0.00035 -0.00065 2.08360 R16 4.19299 0.02053 0.00000 0.00000 0.00000 4.19298 R17 3.78209 0.00205 0.04582 0.11951 0.16581 3.94791 R18 3.81493 0.00300 0.09724 0.04501 0.14085 3.95577 R19 2.61001 0.00902 0.00171 0.00376 0.00487 2.61488 R20 2.81697 0.00199 0.00195 -0.00502 -0.00278 2.81419 R21 2.06859 -0.00198 0.01005 -0.01455 -0.00506 2.06353 R22 2.82048 0.00289 0.00430 -0.00355 0.00045 2.82093 R23 2.07210 -0.00177 -0.00121 0.00027 -0.00140 2.07070 R24 2.65851 0.00249 -0.00545 0.00317 -0.00246 2.65604 R25 2.30214 0.00373 -0.00192 0.00266 0.00073 2.30288 R26 2.66066 0.00265 -0.00141 0.00472 0.00349 2.66415 R27 2.30161 0.00454 -0.00225 0.00245 0.00020 2.30181 A1 1.99271 -0.00104 -0.00240 -0.00435 -0.00864 1.98407 A2 1.87705 -0.00014 -0.00426 0.04059 0.03838 1.91543 A3 1.92662 0.00026 -0.01261 -0.01129 -0.02453 1.90208 A4 1.89434 0.00306 0.00040 0.01724 0.01586 1.91020 A5 1.88827 -0.00057 0.00153 -0.01446 -0.01257 1.87569 A6 1.88174 -0.00157 0.01915 -0.02874 -0.00896 1.87277 A7 1.98569 0.00055 -0.00296 0.00077 -0.00347 1.98222 A8 1.92865 -0.00014 -0.01584 0.00095 -0.01478 1.91387 A9 1.86040 -0.00007 0.02491 -0.01591 0.00977 1.87017 A10 1.88572 -0.00138 0.00315 -0.00596 -0.00224 1.88348 A11 1.92354 0.00169 -0.00091 0.00953 0.00867 1.93221 A12 1.87721 -0.00067 -0.00869 0.01157 0.00232 1.87953 A13 2.12419 0.00046 -0.00856 -0.00175 -0.01068 2.11351 A14 2.02333 -0.00062 0.00608 -0.00324 0.00287 2.02619 A15 2.09666 -0.00031 0.00349 -0.00295 0.00055 2.09722 A16 2.07224 -0.00051 -0.00045 -0.00336 -0.00449 2.06775 A17 2.11647 -0.00003 0.00149 -0.00640 -0.00461 2.11185 A18 2.07593 0.00066 -0.00382 0.01301 0.00946 2.08540 A19 2.07277 -0.00073 -0.00453 -0.00370 -0.00955 2.06322 A20 2.07686 0.00028 -0.00054 0.00985 0.00994 2.08680 A21 2.11232 0.00074 0.00146 -0.00122 0.00072 2.11305 A22 2.12297 0.00083 -0.01322 -0.00119 -0.01611 2.10687 A23 2.02461 -0.00089 0.00605 -0.00260 0.00403 2.02864 A24 2.09962 -0.00023 0.00396 -0.00192 0.00245 2.10207 A25 1.78220 0.00475 0.00018 -0.05326 -0.05846 1.72374 A26 1.74994 0.00654 0.00100 0.01078 0.01276 1.76270 A27 1.87085 0.00033 -0.00357 0.00685 0.00239 1.87325 A28 2.27369 -0.00068 -0.00641 -0.02114 -0.03064 2.24305 A29 2.09457 0.00018 0.00064 0.00206 0.00327 2.09783 A30 1.87630 -0.00185 0.00177 -0.00571 -0.00340 1.87290 A31 2.28883 -0.00156 0.00201 -0.02608 -0.02524 2.26360 A32 2.07082 0.00304 -0.00944 0.02481 0.01473 2.08555 A33 1.89773 0.00053 -0.00158 0.00410 0.00174 1.89948 A34 2.34886 -0.00009 0.00121 -0.00206 -0.00048 2.34838 A35 2.03612 -0.00043 0.00042 -0.00232 -0.00156 2.03456 A36 1.87717 0.00143 0.00278 -0.00119 0.00113 1.87830 A37 1.90184 -0.00043 0.00138 -0.00336 -0.00184 1.90000 A38 2.35025 0.00009 0.00186 0.00139 0.00318 2.35343 A39 2.03071 0.00034 -0.00317 0.00195 -0.00129 2.02942 A40 1.95475 -0.00134 0.00484 0.03159 0.03014 1.98490 A41 1.93267 -0.00230 -0.03631 -0.02460 -0.06052 1.87215 D1 -0.00867 0.00012 0.03448 0.01696 0.05104 0.04237 D2 2.11609 -0.00139 0.02435 0.01046 0.03487 2.15096 D3 -2.13236 -0.00230 0.02025 0.01566 0.03538 -2.09698 D4 2.09432 0.00324 0.03042 0.06473 0.09363 2.18795 D5 -2.06410 0.00173 0.02029 0.05822 0.07746 -1.98664 D6 -0.02937 0.00083 0.01619 0.06343 0.07797 0.04859 D7 -2.14025 0.00142 0.04401 0.04769 0.09114 -2.04911 D8 -0.01549 -0.00009 0.03388 0.04119 0.07497 0.05948 D9 2.01924 -0.00100 0.02978 0.04639 0.07548 2.09471 D10 -0.46217 -0.00059 -0.06938 -0.02834 -0.09722 -0.55939 D11 2.96381 0.00058 -0.05744 -0.00602 -0.06313 2.90069 D12 -2.55549 -0.00193 -0.06268 -0.08943 -0.15234 -2.70783 D13 0.87049 -0.00075 -0.05074 -0.06711 -0.11825 0.75224 D14 1.69030 -0.00140 -0.08627 -0.05684 -0.14330 1.54699 D15 -1.16691 -0.00023 -0.07433 -0.03453 -0.10921 -1.27612 D16 -1.64803 0.00072 0.03318 0.05899 0.09081 -1.55722 D17 0.51598 0.00123 0.02786 0.08924 0.11541 0.63139 D18 2.55757 0.00134 0.03997 0.06580 0.10403 2.66160 D19 0.47240 0.00076 0.01055 0.00427 0.01469 0.48709 D20 -2.96552 -0.00104 0.01506 -0.02562 -0.01067 -2.97619 D21 -1.67600 0.00159 0.03067 0.00692 0.03750 -1.63850 D22 1.16926 -0.00021 0.03518 -0.02297 0.01214 1.18140 D23 2.56066 0.00225 0.03979 -0.00882 0.03118 2.59184 D24 -0.87727 0.00045 0.04430 -0.03871 0.00582 -0.87145 D25 1.70121 -0.00120 0.01667 0.02030 0.03673 1.73795 D26 -0.46144 -0.00285 0.00514 0.02382 0.02923 -0.43221 D27 -2.51324 -0.00174 0.00694 0.01902 0.02577 -2.48747 D28 -0.48584 -0.00095 -0.02975 -0.01638 -0.04599 -0.53183 D29 2.86367 -0.00174 -0.01313 -0.03596 -0.04910 2.81457 D30 2.96427 0.00098 -0.03476 0.01477 -0.01989 2.94439 D31 0.03059 0.00018 -0.01813 -0.00481 -0.02299 0.00760 D32 -0.00777 0.00069 -0.00326 0.00725 0.00379 -0.00398 D33 -2.93181 -0.00087 0.01596 -0.01753 -0.00194 -2.93375 D34 2.93081 0.00138 -0.01892 0.02407 0.00517 2.93599 D35 0.00678 -0.00018 0.00030 -0.00071 -0.00055 0.00622 D36 0.49156 0.00023 0.05428 0.01670 0.07043 0.56199 D37 -2.94642 -0.00109 0.04198 -0.00666 0.03498 -2.91144 D38 -2.87216 0.00176 0.03440 0.04342 0.07741 -2.79476 D39 -0.02696 0.00044 0.02211 0.02005 0.04196 0.01500 D40 0.57968 -0.00015 -0.06420 -0.12878 -0.19151 0.38817 D41 -0.62651 0.00278 -0.00043 -0.00098 -0.00013 -0.62664 D42 0.01293 -0.00051 0.01476 0.01072 0.02617 0.03910 D43 -2.78956 0.00018 0.03704 0.02904 0.06656 -2.72300 D44 2.83163 -0.00103 -0.02093 -0.03110 -0.04913 2.78250 D45 0.02913 -0.00033 0.00134 -0.01279 -0.00874 0.02039 D46 -0.03370 0.00051 -0.00289 0.00299 -0.00068 -0.03438 D47 3.07587 0.00031 -0.00036 0.00218 0.00148 3.07735 D48 -2.89193 0.00115 0.02969 0.04495 0.07462 -2.81731 D49 0.21764 0.00096 0.03222 0.04414 0.07678 0.29442 D50 0.97783 0.00279 0.06782 0.09945 0.16932 1.14714 D51 -2.52141 0.00221 0.02755 0.05308 0.08438 -2.43703 D52 0.01179 0.00037 -0.02208 -0.02103 -0.04358 -0.03179 D53 -3.09454 0.00005 -0.02377 -0.01026 -0.03376 -3.12829 D54 2.86390 -0.00111 -0.03900 -0.04732 -0.08773 2.77617 D55 -0.24243 -0.00143 -0.04069 -0.03655 -0.07791 -0.32033 D56 -0.98630 -0.00228 -0.00085 -0.01321 -0.00999 -0.99629 D57 2.52516 -0.00065 0.02156 0.01287 0.03856 2.56373 D58 -0.03274 -0.00009 0.01995 0.02265 0.04267 0.00993 D59 3.08075 0.00017 0.02132 0.01405 0.03485 3.11560 D60 0.04078 -0.00023 -0.01081 -0.01630 -0.02669 0.01409 D61 -3.07540 -0.00007 -0.01292 -0.01567 -0.02849 -3.10389 Item Value Threshold Converged? Maximum Force 0.009310 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.187188 0.001800 NO RMS Displacement 0.053329 0.001200 NO Predicted change in Energy=-2.127156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.691481 3.410393 -0.102732 2 6 0 -5.788017 3.305241 1.415460 3 6 0 -4.473648 3.074382 2.082278 4 6 0 -3.299699 3.517837 1.513688 5 6 0 -3.218112 3.588350 0.104455 6 6 0 -4.314787 3.205626 -0.629713 7 1 0 -6.390870 2.667081 -0.581192 8 1 0 -6.225919 4.252558 1.833010 9 1 0 -4.511269 2.830598 3.157564 10 1 0 -2.384965 3.628870 2.115460 11 1 0 -2.240454 3.747535 -0.375692 12 1 0 -4.228775 3.037321 -1.715985 13 1 0 -6.025716 4.437122 -0.420594 14 1 0 -6.498570 2.473164 1.643755 15 6 0 -4.262876 1.083337 0.015585 16 6 0 -4.306381 1.031629 1.397669 17 6 0 -2.947814 0.632356 1.870163 18 8 0 -2.125331 0.411517 0.752025 19 6 0 -2.895741 0.664992 -0.401137 20 1 0 -5.092134 1.034520 -0.693185 21 1 0 -5.166149 0.915123 2.066945 22 8 0 -2.342632 0.480246 -1.470538 23 8 0 -2.447693 0.430958 2.963038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524888 0.000000 3 C 2.523944 1.491814 0.000000 4 C 2.888768 2.499314 1.377716 0.000000 5 C 2.488403 2.898844 2.398399 1.413353 0.000000 6 C 1.488263 2.522512 2.719809 2.392080 1.374110 7 H 1.127200 2.181124 3.306918 3.829836 3.374202 8 H 2.177605 1.124062 2.126191 3.033900 3.532136 9 H 3.515479 2.211401 1.103216 2.154652 3.401164 10 H 3.987626 3.489341 2.161285 1.100544 2.177135 11 H 3.478183 3.998631 3.388496 2.178191 1.100770 12 H 2.209362 3.508414 3.806329 3.394829 2.153851 13 H 1.125577 2.169965 3.245049 3.466655 2.979720 14 H 2.140095 1.117746 2.157331 3.367645 3.791370 15 C 2.733148 3.036868 2.877483 3.016424 2.715607 16 C 3.135000 2.713830 2.160905 2.684790 3.064890 17 C 4.374645 3.926554 2.887327 2.928634 3.453793 18 O 4.737224 4.714770 3.791440 3.407124 3.421372 19 C 3.929686 4.316967 3.802933 3.459546 2.984219 20 H 2.520441 3.175974 3.499537 3.774914 3.266533 21 H 3.348110 2.554176 2.267640 3.250207 3.846083 22 O 4.655260 5.308508 4.888075 4.364464 3.592684 23 O 5.366390 4.670574 3.444985 3.515018 4.328299 6 7 8 9 10 6 C 0.000000 7 H 2.145345 0.000000 8 H 3.288389 2.892977 0.000000 9 H 3.810869 4.187831 2.591609 0.000000 10 H 3.382207 4.923844 3.901499 2.498878 0.000000 11 H 2.158946 4.293665 4.584468 4.298984 2.498159 12 H 1.102593 2.469714 4.249795 4.886104 4.292964 13 H 2.118394 1.814435 2.269995 4.204483 4.509979 14 H 3.236366 2.235976 1.810082 2.523636 4.298827 15 C 2.218832 2.718960 4.147353 3.603700 3.796810 16 C 2.972644 3.306915 3.774723 2.524974 3.309490 17 C 3.839234 4.690830 4.883976 2.988990 3.058769 18 O 3.809195 5.005982 5.721621 4.163084 3.503959 19 C 2.919034 4.031960 5.380718 4.468124 3.921572 20 H 2.306946 2.089142 4.245339 4.288539 4.684859 21 H 3.639119 3.403223 3.509460 2.299426 3.886098 22 O 3.467575 4.686300 6.342215 5.625519 4.772317 23 O 4.908431 5.754169 5.491501 3.170877 3.308923 11 12 13 14 15 11 H 0.000000 12 H 2.500842 0.000000 13 H 3.847825 2.620397 0.000000 14 H 4.881980 4.093665 2.888296 0.000000 15 C 3.367675 2.611044 3.813887 3.095301 0.000000 16 C 3.845648 3.704547 4.226060 2.635199 1.383736 17 C 3.904941 4.503907 5.403453 4.005959 2.317808 18 O 3.523353 4.172577 5.726564 4.916380 2.358556 19 C 3.151526 3.022209 4.901641 4.520116 1.489204 20 H 3.948839 2.408884 3.538868 3.083675 1.091974 21 H 4.748549 4.437674 4.396724 2.093306 2.247727 22 O 3.447362 3.186912 5.506756 5.562586 2.501923 23 O 4.710600 5.644346 6.348273 4.724481 3.522495 16 17 18 19 20 16 C 0.000000 17 C 1.492774 0.000000 18 O 2.357620 1.405518 0.000000 19 C 2.315174 2.272132 1.409810 0.000000 20 H 2.233627 3.366096 3.358375 2.246327 0.000000 21 H 1.095766 2.244925 3.351000 3.362848 2.763702 22 O 3.519509 3.398481 2.234218 1.218064 2.910542 23 O 2.503179 1.218629 2.234474 3.401940 4.552508 21 22 23 21 H 0.000000 22 O 4.546993 0.000000 23 O 2.902999 4.435095 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427831 0.752728 -0.515981 2 6 0 -2.374724 -0.768962 -0.599191 3 6 0 -1.317659 -1.376918 0.260176 4 6 0 -0.890494 -0.752572 1.411621 5 6 0 -0.924731 0.659359 1.464959 6 6 0 -1.378979 1.340320 0.361271 7 1 0 -2.342780 1.193855 -1.549786 8 1 0 -3.364767 -1.199537 -0.286244 9 1 0 -1.132584 -2.454432 0.112548 10 1 0 -0.355487 -1.311389 2.194365 11 1 0 -0.411325 1.184504 2.284918 12 1 0 -1.222868 2.428210 0.272754 13 1 0 -3.427451 1.062038 -0.101239 14 1 0 -2.212764 -1.034953 -1.672678 15 6 0 0.265473 0.683651 -0.975807 16 6 0 0.310030 -0.699302 -0.989212 17 6 0 1.517915 -1.112274 -0.215363 18 8 0 2.198521 0.040558 0.212696 19 6 0 1.471192 1.159216 -0.242454 20 1 0 -0.262546 1.353660 -1.657490 21 1 0 -0.152956 -1.407730 -1.685257 22 8 0 1.948203 2.251367 0.009233 23 8 0 2.026323 -2.182637 0.069070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2639058 0.8384423 0.6388765 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7162441061 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.497362641268E-01 A.U. after 15 cycles Convg = 0.3566D-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 -0.000325973 -0.000085826 -0.000378173 2 6 0.002516064 -0.000304636 -0.005073009 3 6 -0.002077706 0.016616710 0.007232300 4 6 0.001200380 0.000389941 -0.000680173 5 6 0.003757925 -0.002770388 0.002611158 6 6 -0.001365367 0.014119730 -0.006181051 7 1 -0.000024602 0.003615079 0.001007916 8 1 0.000048440 -0.000137195 0.000051872 9 1 -0.000372783 0.001819073 0.000523528 10 1 0.000014527 0.001117887 0.000153675 11 1 0.000085158 0.000950310 0.000312195 12 1 -0.000199586 0.000475320 -0.000111325 13 1 -0.000405332 -0.000555093 -0.000713892 14 1 -0.002973854 -0.000861168 0.005341479 15 6 -0.002121089 -0.015047124 -0.006542006 16 6 -0.000530611 -0.010386919 0.005803292 17 6 -0.001377484 -0.002418557 -0.000343617 18 8 0.001753302 0.000242914 -0.000863774 19 6 0.000132136 0.001615951 0.001228910 20 1 -0.000983853 -0.003961768 0.000518244 21 1 -0.000125665 -0.004863285 -0.003240095 22 8 0.001841726 -0.000046469 -0.003557422 23 8 0.001534248 0.000475513 0.002899968 ------------------------------------------------------------------- Cartesian Forces: Max 0.016616710 RMS 0.004177807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017674471 RMS 0.002517936 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= -2.24D-03 DEPred=-2.13D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 6.02D-01 DXNew= 2.3445D+00 1.8065D+00 Trust test= 1.05D+00 RLast= 6.02D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 0 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00529 0.00972 0.01128 0.01855 0.01987 Eigenvalues --- 0.02038 0.02234 0.02489 0.02759 0.02855 Eigenvalues --- 0.03006 0.03547 0.03773 0.04005 0.04393 Eigenvalues --- 0.04542 0.05063 0.05623 0.06427 0.07014 Eigenvalues --- 0.07184 0.08625 0.09746 0.10490 0.10816 Eigenvalues --- 0.11656 0.11737 0.12068 0.13158 0.15418 Eigenvalues --- 0.15877 0.16486 0.17561 0.20254 0.22950 Eigenvalues --- 0.25455 0.27774 0.30436 0.32049 0.32372 Eigenvalues --- 0.32938 0.34863 0.35308 0.35501 0.36491 Eigenvalues --- 0.36609 0.36940 0.39076 0.40575 0.41204 Eigenvalues --- 0.44920 0.46246 0.50650 0.52215 0.63571 Eigenvalues --- 0.69215 0.79836 0.96850 1.00869 1.23268 Eigenvalues --- 3.020371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61517825D-03 EMin= 5.29019490D-03 Quartic linear search produced a step of 0.23035. Iteration 1 RMS(Cart)= 0.02583303 RMS(Int)= 0.00075994 Iteration 2 RMS(Cart)= 0.00074472 RMS(Int)= 0.00048997 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00048997 Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88162 0.00072 -0.00028 0.00257 0.00256 2.88418 R2 2.81241 0.00224 -0.00047 0.01077 0.01014 2.82255 R3 2.13010 0.00021 -0.00250 -0.01267 -0.01488 2.11521 R4 2.12703 -0.00018 0.00122 -0.00355 -0.00233 2.12470 R5 2.81912 0.00059 0.00066 -0.00012 0.00072 2.81984 R6 2.12417 -0.00012 0.00026 0.00120 0.00146 2.12563 R7 2.11223 0.00532 -0.00445 0.01994 0.01530 2.12754 R8 2.60351 0.00138 0.00216 0.00602 0.00824 2.61175 R9 2.08478 0.00012 -0.00034 0.00244 0.00209 2.08687 R10 4.08352 0.01767 0.00000 0.00000 0.00000 4.08352 R11 2.67085 -0.00040 -0.00166 -0.00140 -0.00308 2.66777 R12 2.07973 0.00021 -0.00008 -0.00084 -0.00091 2.07881 R13 2.59669 0.00410 0.00183 0.00579 0.00754 2.60423 R14 2.08015 0.00008 0.00007 -0.00069 -0.00063 2.07953 R15 2.08360 0.00002 -0.00015 -0.00025 -0.00040 2.08320 R16 4.19298 0.01263 0.00000 0.00000 0.00000 4.19299 R17 3.94791 0.00179 0.03820 0.02048 0.05900 4.00691 R18 3.95577 0.00122 0.03244 0.05127 0.08341 4.03919 R19 2.61488 0.00960 0.00112 0.00967 0.01060 2.62548 R20 2.81419 0.00185 -0.00064 -0.00344 -0.00420 2.80999 R21 2.06353 -0.00073 -0.00116 0.01202 0.01073 2.07426 R22 2.82093 0.00179 0.00010 -0.00060 -0.00034 2.82059 R23 2.07070 -0.00087 -0.00032 -0.00560 -0.00610 2.06460 R24 2.65604 0.00295 -0.00057 0.00068 0.00014 2.65619 R25 2.30288 0.00315 0.00017 -0.00200 -0.00183 2.30105 R26 2.66415 0.00175 0.00080 -0.00254 -0.00187 2.66229 R27 2.30181 0.00397 0.00005 -0.00026 -0.00021 2.30160 A1 1.98407 -0.00091 -0.00199 0.00241 -0.00036 1.98372 A2 1.91543 -0.00099 0.00884 -0.04466 -0.03530 1.88013 A3 1.90208 0.00053 -0.00565 0.01317 0.00778 1.90986 A4 1.91020 0.00260 0.00365 0.00813 0.01129 1.92148 A5 1.87569 -0.00018 -0.00290 0.00285 -0.00016 1.87553 A6 1.87277 -0.00107 -0.00206 0.02059 0.01864 1.89141 A7 1.98222 0.00116 -0.00080 -0.01555 -0.01696 1.96526 A8 1.91387 -0.00021 -0.00340 0.00211 -0.00102 1.91285 A9 1.87017 0.00085 0.00225 0.02968 0.03212 1.90229 A10 1.88348 -0.00166 -0.00052 0.00016 -0.00032 1.88316 A11 1.93221 0.00026 0.00200 0.00376 0.00591 1.93812 A12 1.87953 -0.00046 0.00053 -0.02087 -0.02052 1.85900 A13 2.11351 0.00023 -0.00246 0.02081 0.01832 2.13182 A14 2.02619 -0.00047 0.00066 -0.01242 -0.01192 2.01428 A15 2.09722 -0.00004 0.00013 -0.01444 -0.01446 2.08276 A16 2.06775 -0.00002 -0.00104 -0.00504 -0.00621 2.06154 A17 2.11185 0.00012 -0.00106 -0.00129 -0.00236 2.10949 A18 2.08540 0.00004 0.00218 0.00974 0.01192 2.09732 A19 2.06322 0.00017 -0.00220 -0.00773 -0.01030 2.05292 A20 2.08680 -0.00043 0.00229 0.00939 0.01172 2.09851 A21 2.11305 0.00054 0.00017 0.00374 0.00387 2.11692 A22 2.10687 -0.00009 -0.00371 -0.00109 -0.00536 2.10150 A23 2.02864 -0.00013 0.00093 -0.00099 0.00012 2.02876 A24 2.10207 0.00029 0.00056 -0.00100 -0.00039 2.10169 A25 1.72374 0.00510 -0.01347 0.02638 0.01182 1.73556 A26 1.76270 0.00264 0.00294 0.00467 0.00785 1.77055 A27 1.87325 -0.00042 0.00055 -0.00259 -0.00181 1.87144 A28 2.24305 0.00000 -0.00706 -0.01252 -0.02089 2.22217 A29 2.09783 0.00094 0.00075 0.01862 0.01989 2.11773 A30 1.87290 -0.00111 -0.00078 0.00002 -0.00126 1.87163 A31 2.26360 -0.00048 -0.00581 -0.00995 -0.01808 2.24552 A32 2.08555 0.00122 0.00339 -0.01760 -0.01565 2.06991 A33 1.89948 0.00000 0.00040 -0.00053 -0.00009 1.89938 A34 2.34838 -0.00002 -0.00011 0.00281 0.00256 2.35094 A35 2.03456 0.00008 -0.00036 -0.00134 -0.00185 2.03271 A36 1.87830 0.00172 0.00026 0.00086 0.00091 1.87921 A37 1.90000 -0.00013 -0.00042 0.00342 0.00268 1.90268 A38 2.35343 -0.00010 0.00073 -0.00176 -0.00092 2.35252 A39 2.02942 0.00023 -0.00030 -0.00204 -0.00223 2.02719 A40 1.98490 -0.00394 0.00694 -0.02750 -0.02272 1.96218 A41 1.87215 -0.00134 -0.01394 -0.02939 -0.04455 1.82760 D1 0.04237 0.00061 0.01176 0.03833 0.04976 0.09213 D2 2.15096 -0.00089 0.00803 0.02954 0.03737 2.18833 D3 -2.09698 -0.00108 0.00815 0.02238 0.03035 -2.06664 D4 2.18795 0.00261 0.02157 0.01693 0.03803 2.22598 D5 -1.98664 0.00111 0.01784 0.00814 0.02564 -1.96100 D6 0.04859 0.00092 0.01796 0.00098 0.01862 0.06722 D7 -2.04911 0.00106 0.02099 0.02390 0.04470 -2.00441 D8 0.05948 -0.00044 0.01727 0.01511 0.03231 0.09179 D9 2.09471 -0.00063 0.01739 0.00794 0.02529 2.12001 D10 -0.55939 0.00054 -0.02239 -0.03695 -0.05947 -0.61886 D11 2.90069 0.00025 -0.01454 -0.02634 -0.04101 2.85968 D12 -2.70783 0.00052 -0.03509 0.01331 -0.02185 -2.72969 D13 0.75224 0.00022 -0.02724 0.02393 -0.00339 0.74885 D14 1.54699 0.00051 -0.03301 -0.01688 -0.05000 1.49699 D15 -1.27612 0.00022 -0.02516 -0.00626 -0.03154 -1.30766 D16 -1.55722 -0.00032 0.02092 -0.00823 0.01295 -1.54426 D17 0.63139 -0.00036 0.02658 -0.03029 -0.00382 0.62757 D18 2.66160 0.00020 0.02396 -0.01139 0.01263 2.67423 D19 0.48709 -0.00066 0.00338 -0.02317 -0.01969 0.46740 D20 -2.97619 -0.00158 -0.00246 -0.04659 -0.04894 -3.02513 D21 -1.63850 0.00004 0.00864 -0.01584 -0.00735 -1.64585 D22 1.18140 -0.00088 0.00280 -0.03927 -0.03659 1.14481 D23 2.59184 0.00144 0.00718 0.00716 0.01431 2.60615 D24 -0.87145 0.00052 0.00134 -0.01626 -0.01493 -0.88638 D25 1.73795 -0.00150 0.00846 -0.01981 -0.01192 1.72603 D26 -0.43221 -0.00367 0.00673 -0.02272 -0.01656 -0.44877 D27 -2.48747 -0.00154 0.00594 -0.01260 -0.00728 -2.49476 D28 -0.53183 0.00014 -0.01059 0.00290 -0.00765 -0.53948 D29 2.81457 -0.00065 -0.01131 -0.01724 -0.02850 2.78607 D30 2.94439 0.00117 -0.00458 0.02653 0.02192 2.96631 D31 0.00760 0.00038 -0.00530 0.00640 0.00106 0.00866 D32 -0.00398 0.00086 0.00087 -0.00423 -0.00342 -0.00740 D33 -2.93375 -0.00071 -0.00045 -0.03274 -0.03343 -2.96717 D34 2.93599 0.00165 0.00119 0.01430 0.01559 2.95158 D35 0.00622 0.00008 -0.00013 -0.01421 -0.01442 -0.00820 D36 0.56199 -0.00110 0.01622 0.01598 0.03196 0.59394 D37 -2.91144 -0.00087 0.00806 0.00492 0.01277 -2.89868 D38 -2.79476 0.00037 0.01783 0.04562 0.06327 -2.73149 D39 0.01500 0.00060 0.00966 0.03456 0.04408 0.05907 D40 0.38817 -0.00139 -0.04412 0.00331 -0.04027 0.34790 D41 -0.62664 0.00038 -0.00003 0.05054 0.05069 -0.57596 D42 0.03910 -0.00124 0.00603 -0.02593 -0.01970 0.01940 D43 -2.72300 -0.00038 0.01533 0.05939 0.07433 -2.64867 D44 2.78250 0.00038 -0.01132 -0.01135 -0.02154 2.76095 D45 0.02039 0.00124 -0.00201 0.07397 0.07249 0.09288 D46 -0.03438 0.00084 -0.00016 0.03030 0.02993 -0.00445 D47 3.07735 0.00101 0.00034 0.01319 0.01340 3.09075 D48 -2.81731 -0.00040 0.01719 0.02511 0.04234 -2.77497 D49 0.29442 -0.00023 0.01769 0.00800 0.02581 0.32023 D50 1.14714 0.00159 0.03900 0.00357 0.04233 1.18948 D51 -2.43703 0.00310 0.01944 0.01448 0.03430 -2.40273 D52 -0.03179 0.00130 -0.01004 0.01353 0.00338 -0.02841 D53 -3.12829 -0.00011 -0.00778 -0.01395 -0.02169 3.13320 D54 2.77617 0.00017 -0.02021 -0.06003 -0.08059 2.69558 D55 -0.32033 -0.00125 -0.01795 -0.08751 -0.10566 -0.42599 D56 -0.99629 -0.00242 -0.00230 -0.08349 -0.08354 -1.07983 D57 2.56373 -0.00099 0.00888 0.00722 0.01708 2.58081 D58 0.00993 -0.00072 0.00983 0.00562 0.01543 0.02537 D59 3.11560 0.00040 0.00803 0.02763 0.03546 -3.13212 D60 0.01409 0.00001 -0.00615 -0.02144 -0.02753 -0.01344 D61 -3.10389 -0.00012 -0.00656 -0.00790 -0.01447 -3.11835 Item Value Threshold Converged? Maximum Force 0.009774 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 0.115227 0.001800 NO RMS Displacement 0.025970 0.001200 NO Predicted change in Energy=-9.516432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.678788 3.427604 -0.107577 2 6 0 -5.797275 3.294720 1.408245 3 6 0 -4.477095 3.080953 2.070115 4 6 0 -3.294702 3.533332 1.515640 5 6 0 -3.201201 3.596803 0.108448 6 6 0 -4.296851 3.193283 -0.623587 7 1 0 -6.390820 2.698344 -0.570260 8 1 0 -6.250144 4.231810 1.834886 9 1 0 -4.519084 2.864078 3.152119 10 1 0 -2.396862 3.671300 2.136111 11 1 0 -2.231764 3.792152 -0.374248 12 1 0 -4.206213 3.004467 -1.705892 13 1 0 -5.983049 4.464835 -0.416967 14 1 0 -6.510128 2.456941 1.648013 15 6 0 -4.274726 1.067641 0.012317 16 6 0 -4.305300 1.033478 1.400905 17 6 0 -2.945802 0.626352 1.863346 18 8 0 -2.136700 0.388036 0.738954 19 6 0 -2.908776 0.657297 -0.408292 20 1 0 -5.128474 0.997858 -0.674041 21 1 0 -5.157533 0.854148 2.060589 22 8 0 -2.359550 0.474655 -1.479926 23 8 0 -2.428201 0.450667 2.951430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526242 0.000000 3 C 2.511290 1.492194 0.000000 4 C 2.886153 2.516215 1.382079 0.000000 5 C 2.492736 2.918959 2.396277 1.411723 0.000000 6 C 1.493627 2.527825 2.702062 2.386678 1.378099 7 H 1.119323 2.149986 3.283339 3.825458 3.382535 8 H 2.178613 1.124833 2.126854 3.053592 3.560881 9 H 3.505438 2.204614 1.104323 2.150598 3.396709 10 H 3.983034 3.497772 2.163385 1.100061 2.182642 11 H 3.476490 4.017161 3.394440 2.183690 1.100438 12 H 2.214076 3.509070 3.786483 3.389517 2.157022 13 H 1.124342 2.176023 3.220032 3.439459 2.961118 14 H 2.171500 1.125843 2.168129 3.393391 3.823421 15 C 2.748671 3.037540 2.885985 3.049600 2.749247 16 C 3.145446 2.709107 2.160904 2.698841 3.075730 17 C 4.381868 3.931692 2.900461 2.948417 3.459548 18 O 4.743625 4.721924 3.808049 3.440508 3.439025 19 C 3.929122 4.312683 3.804765 3.481671 2.998872 20 H 2.554877 3.171559 3.506276 3.819169 3.328842 21 H 3.405192 2.605996 2.328465 3.308343 3.893616 22 O 4.649795 5.302099 4.886673 4.382172 3.602655 23 O 5.365258 4.671265 3.448635 3.509292 4.310249 6 7 8 9 10 6 C 0.000000 7 H 2.152327 0.000000 8 H 3.307261 2.855877 0.000000 9 H 3.796540 4.169768 2.569506 0.000000 10 H 3.384435 4.921665 3.905469 2.487509 0.000000 11 H 2.164579 4.304948 4.606620 4.304464 2.518683 12 H 1.102384 2.481104 4.268621 4.870099 4.298768 13 H 2.121980 1.819413 2.279579 4.176600 4.473102 14 H 3.255912 2.234557 1.803517 2.528310 4.316464 15 C 2.218832 2.734309 4.151626 3.625638 3.849145 16 C 2.960303 3.317629 3.768300 2.542351 3.337779 17 C 3.820903 4.699334 4.890686 3.023833 3.106034 18 O 3.793703 5.014888 5.735511 4.198797 3.577647 19 C 2.899022 4.039398 5.382725 4.487705 3.977469 20 H 2.348197 2.120364 4.243972 4.300422 4.744044 21 H 3.662940 3.441428 3.557154 2.374632 3.945042 22 O 3.446359 4.692912 6.343572 5.641699 4.826558 23 O 4.877965 5.758185 5.490989 3.199471 3.322379 11 12 13 14 15 11 H 0.000000 12 H 2.508421 0.000000 13 H 3.811361 2.636503 0.000000 14 H 4.916983 4.105665 2.928070 0.000000 15 C 3.427256 2.590026 3.826693 3.098819 0.000000 16 C 3.880850 3.680598 4.230096 2.636015 1.389344 17 C 3.941949 4.470294 5.399875 4.012710 2.321009 18 O 3.582773 4.135925 5.722836 4.922766 2.358181 19 C 3.207307 2.979315 4.893728 4.520713 1.486981 20 H 4.035949 2.437573 3.579989 3.070802 1.097653 21 H 4.808370 4.440187 4.456100 2.137447 2.240613 22 O 3.499234 3.140251 5.493739 5.562442 2.499264 23 O 4.718499 5.601238 6.332186 4.731401 3.525435 16 17 18 19 20 16 C 0.000000 17 C 1.492594 0.000000 18 O 2.357456 1.405594 0.000000 19 C 2.316244 2.272150 1.408821 0.000000 20 H 2.232551 3.367552 3.364394 2.261341 0.000000 21 H 1.092540 2.232163 3.330076 3.345300 2.738557 22 O 3.520996 3.397671 2.231724 1.217952 2.930893 23 O 2.503457 1.217663 2.232474 3.400203 4.553562 21 22 23 21 H 0.000000 22 O 4.528572 0.000000 23 O 2.899249 4.431952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425136 0.775646 -0.501591 2 6 0 -2.375992 -0.744283 -0.631258 3 6 0 -1.337027 -1.361238 0.244278 4 6 0 -0.912440 -0.762723 1.415451 5 6 0 -0.923694 0.647285 1.484090 6 6 0 -1.350823 1.337834 0.370600 7 1 0 -2.350094 1.208084 -1.531276 8 1 0 -3.372669 -1.179829 -0.344583 9 1 0 -1.181938 -2.445549 0.103759 10 1 0 -0.416663 -1.350542 2.202095 11 1 0 -0.443607 1.164835 2.328260 12 1 0 -1.167890 2.421282 0.281573 13 1 0 -3.412806 1.081549 -0.059917 14 1 0 -2.207276 -1.014646 -1.711055 15 6 0 0.278753 0.688119 -0.987916 16 6 0 0.308846 -0.700897 -0.990453 17 6 0 1.516002 -1.118542 -0.218323 18 8 0 2.206867 0.031653 0.200549 19 6 0 1.477071 1.153168 -0.240335 20 1 0 -0.240705 1.343801 -1.698610 21 1 0 -0.103334 -1.391125 -1.730275 22 8 0 1.956372 2.241976 0.020770 23 8 0 2.007214 -2.189140 0.090277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602279 0.8354478 0.6394681 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3009076424 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503466487942E-01 A.U. after 14 cycles Convg = 0.6651D-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 0.002685653 -0.003470021 0.003837945 2 6 0.004280846 0.001172913 -0.003375974 3 6 -0.002207012 0.010425199 0.010036676 4 6 -0.002007804 0.000674159 -0.003456596 5 6 0.001733038 -0.002383386 0.004497872 6 6 -0.004444574 0.010691934 -0.005550856 7 1 -0.002057040 0.001498826 -0.004331071 8 1 0.000427387 0.000102013 -0.000271233 9 1 -0.000212653 0.000402998 0.000021091 10 1 0.000206309 0.000657818 -0.000306138 11 1 0.000145906 -0.000550240 0.000660412 12 1 -0.000391453 0.001062216 -0.000175967 13 1 -0.000568252 -0.000696848 -0.000727625 14 1 0.001913885 0.001904626 0.001607812 15 6 -0.005083822 -0.007885537 -0.005165567 16 6 0.000206319 -0.010817451 0.004245312 17 6 -0.000948938 0.000938357 -0.002123492 18 8 0.002221257 0.001002179 -0.000461990 19 6 -0.001423856 -0.000893808 0.000030996 20 1 0.003343836 -0.002548390 0.001957129 21 1 -0.002266392 -0.000797971 -0.001167835 22 8 0.002429702 0.000331018 -0.004706297 23 8 0.002017658 -0.000820604 0.004925398 ------------------------------------------------------------------- Cartesian Forces: Max 0.010817451 RMS 0.003571307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011488329 RMS 0.002002285 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.10D-04 DEPred=-9.52D-04 R= 6.41D-01 SS= 1.41D+00 RLast= 3.26D-01 DXNew= 3.0382D+00 9.7719D-01 Trust test= 6.41D-01 RLast= 3.26D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00960 0.01649 0.01874 0.01983 Eigenvalues --- 0.02037 0.02208 0.02482 0.02745 0.02916 Eigenvalues --- 0.03003 0.03483 0.03798 0.04013 0.04363 Eigenvalues --- 0.04527 0.05031 0.05864 0.06861 0.07013 Eigenvalues --- 0.07160 0.08309 0.09586 0.10559 0.10745 Eigenvalues --- 0.11684 0.11772 0.11922 0.13317 0.15292 Eigenvalues --- 0.15401 0.16167 0.17550 0.20484 0.24455 Eigenvalues --- 0.25223 0.27842 0.30231 0.32060 0.32402 Eigenvalues --- 0.32937 0.34711 0.35284 0.35470 0.36483 Eigenvalues --- 0.36549 0.37139 0.38738 0.40498 0.41247 Eigenvalues --- 0.44925 0.46235 0.50645 0.52245 0.61489 Eigenvalues --- 0.68929 0.79399 0.97027 0.99993 1.23158 Eigenvalues --- 2.948091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.56684708D-04 EMin= 4.71908106D-03 Quartic linear search produced a step of -0.23631. Iteration 1 RMS(Cart)= 0.02217594 RMS(Int)= 0.00040949 Iteration 2 RMS(Cart)= 0.00052615 RMS(Int)= 0.00013889 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00013889 Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000953 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88418 0.00051 -0.00060 -0.00008 -0.00068 2.88350 R2 2.82255 -0.00314 -0.00240 -0.00381 -0.00617 2.81638 R3 2.11521 0.00366 0.00352 0.00855 0.01206 2.12727 R4 2.12470 -0.00029 0.00055 -0.00063 -0.00008 2.12462 R5 2.81984 -0.00115 -0.00017 0.00269 0.00255 2.82239 R6 2.12563 -0.00019 -0.00034 -0.00054 -0.00089 2.12474 R7 2.12754 -0.00097 -0.00362 0.00397 0.00021 2.12775 R8 2.61175 -0.00044 -0.00195 0.00077 -0.00116 2.61059 R9 2.08687 -0.00005 -0.00049 -0.00155 -0.00204 2.08482 R10 4.08352 0.01149 0.00000 0.00000 0.00000 4.08352 R11 2.66777 -0.00148 0.00073 -0.00155 -0.00087 2.66689 R12 2.07881 0.00008 0.00022 -0.00012 0.00010 2.07891 R13 2.60423 0.00283 -0.00178 0.00404 0.00219 2.60642 R14 2.07953 -0.00026 0.00015 -0.00020 -0.00005 2.07947 R15 2.08320 -0.00004 0.00009 -0.00003 0.00007 2.08327 R16 4.19299 0.00649 0.00000 0.00000 0.00000 4.19299 R17 4.00691 0.00232 -0.01394 0.04286 0.02892 4.03583 R18 4.03919 0.00054 -0.01971 0.00634 -0.01352 4.02567 R19 2.62548 0.00753 -0.00250 0.00707 0.00456 2.63004 R20 2.80999 0.00204 0.00099 -0.00182 -0.00076 2.80923 R21 2.07426 -0.00343 -0.00254 -0.00537 -0.00788 2.06638 R22 2.82059 0.00221 0.00008 -0.00118 -0.00120 2.81939 R23 2.06460 0.00119 0.00144 -0.00029 0.00116 2.06576 R24 2.65619 0.00336 -0.00003 0.00132 0.00128 2.65747 R25 2.30105 0.00538 0.00043 0.00187 0.00230 2.30335 R26 2.66229 0.00237 0.00044 0.00144 0.00198 2.66427 R27 2.30160 0.00519 0.00005 0.00101 0.00106 2.30265 A1 1.98372 -0.00079 0.00008 -0.00959 -0.00934 1.97438 A2 1.88013 0.00199 0.00834 0.01566 0.02415 1.90428 A3 1.90986 -0.00031 -0.00184 0.00462 0.00267 1.91253 A4 1.92148 0.00031 -0.00267 -0.00217 -0.00502 1.91646 A5 1.87553 -0.00020 0.00004 0.00251 0.00254 1.87807 A6 1.89141 -0.00106 -0.00440 -0.01153 -0.01592 1.87550 A7 1.96526 0.00376 0.00401 0.01267 0.01666 1.98193 A8 1.91285 -0.00076 0.00024 0.00107 0.00118 1.91404 A9 1.90229 -0.00101 -0.00759 0.00148 -0.00590 1.89639 A10 1.88316 -0.00152 0.00008 0.00068 0.00076 1.88392 A11 1.93812 -0.00127 -0.00140 -0.01273 -0.01420 1.92392 A12 1.85900 0.00063 0.00485 -0.00399 0.00078 1.85978 A13 2.13182 -0.00375 -0.00433 -0.01305 -0.01738 2.11445 A14 2.01428 0.00173 0.00282 0.00100 0.00380 2.01807 A15 2.08276 0.00191 0.00342 0.00455 0.00788 2.09064 A16 2.06154 0.00129 0.00147 -0.00002 0.00146 2.06300 A17 2.10949 -0.00024 0.00056 0.00104 0.00161 2.11110 A18 2.09732 -0.00099 -0.00282 0.00004 -0.00276 2.09456 A19 2.05292 0.00166 0.00243 0.00408 0.00643 2.05935 A20 2.09851 -0.00134 -0.00277 -0.00109 -0.00383 2.09468 A21 2.11692 -0.00014 -0.00091 0.00041 -0.00045 2.11647 A22 2.10150 -0.00143 0.00127 -0.00330 -0.00197 2.09953 A23 2.02876 0.00040 -0.00003 0.00145 0.00137 2.03013 A24 2.10169 0.00118 0.00009 -0.00215 -0.00206 2.09963 A25 1.73556 0.00185 -0.00279 -0.00258 -0.00600 1.72956 A26 1.77055 0.00237 -0.00186 0.02017 0.01825 1.78881 A27 1.87144 0.00066 0.00043 0.00406 0.00434 1.87578 A28 2.22217 0.00132 0.00494 0.00001 0.00467 2.22684 A29 2.11773 -0.00147 -0.00470 -0.01384 -0.01841 2.09932 A30 1.87163 -0.00129 0.00030 -0.00623 -0.00570 1.86593 A31 2.24552 -0.00103 0.00427 -0.01907 -0.01447 2.23105 A32 2.06991 0.00249 0.00370 0.01921 0.02325 2.09316 A33 1.89938 -0.00003 0.00002 0.00455 0.00445 1.90383 A34 2.35094 -0.00030 -0.00060 -0.00320 -0.00373 2.34720 A35 2.03271 0.00033 0.00044 -0.00141 -0.00091 2.03180 A36 1.87921 0.00156 -0.00021 -0.00113 -0.00127 1.87794 A37 1.90268 -0.00088 -0.00063 -0.00143 -0.00204 1.90064 A38 2.35252 0.00015 0.00022 -0.00003 0.00003 2.35255 A39 2.02719 0.00078 0.00053 0.00233 0.00270 2.02989 A40 1.96218 -0.00172 0.00537 -0.01531 -0.01038 1.95180 A41 1.82760 -0.00142 0.01053 -0.02878 -0.01788 1.80972 D1 0.09213 -0.00088 -0.01176 0.01946 0.00769 0.09982 D2 2.18833 -0.00087 -0.00883 0.02932 0.02057 2.20890 D3 -2.06664 -0.00111 -0.00717 0.02598 0.01883 -2.04781 D4 2.22598 0.00043 -0.00899 0.02169 0.01250 2.23848 D5 -1.96100 0.00044 -0.00606 0.03156 0.02538 -1.93562 D6 0.06722 0.00020 -0.00440 0.02822 0.02364 0.09085 D7 -2.00441 0.00013 -0.01056 0.01932 0.00873 -1.99568 D8 0.09179 0.00014 -0.00764 0.02918 0.02161 0.11340 D9 2.12001 -0.00010 -0.00598 0.02584 0.01987 2.13987 D10 -0.61886 0.00228 0.01405 -0.01779 -0.00362 -0.62247 D11 2.85968 0.00157 0.00969 -0.00470 0.00510 2.86477 D12 -2.72969 0.00003 0.00516 -0.02982 -0.02465 -2.75434 D13 0.74885 -0.00069 0.00080 -0.01673 -0.01594 0.73291 D14 1.49699 0.00124 0.01182 -0.01627 -0.00438 1.49262 D15 -1.30766 0.00053 0.00745 -0.00318 0.00434 -1.30332 D16 -1.54426 0.00038 -0.00306 0.04502 0.04180 -1.50246 D17 0.62757 0.00091 0.00090 0.04211 0.04302 0.67058 D18 2.67423 0.00023 -0.00299 0.03719 0.03420 2.70843 D19 0.46740 -0.00021 0.00465 -0.00568 -0.00099 0.46641 D20 -3.02513 -0.00011 0.01156 -0.02788 -0.01628 -3.04141 D21 -1.64585 -0.00059 0.00174 -0.01543 -0.01367 -1.65952 D22 1.14481 -0.00048 0.00865 -0.03764 -0.02896 1.11584 D23 2.60615 0.00024 -0.00338 -0.00401 -0.00730 2.59885 D24 -0.88638 0.00035 0.00353 -0.02622 -0.02259 -0.90897 D25 1.72603 -0.00032 0.00282 0.01656 0.01950 1.74553 D26 -0.44877 -0.00352 0.00391 0.00812 0.01215 -0.43662 D27 -2.49476 -0.00139 0.00172 0.01640 0.01826 -2.47650 D28 -0.53948 0.00070 0.00181 -0.01384 -0.01201 -0.55148 D29 2.78607 0.00043 0.00674 -0.02037 -0.01364 2.77243 D30 2.96631 0.00068 -0.00518 0.01008 0.00498 2.97129 D31 0.00866 0.00041 -0.00025 0.00354 0.00335 0.01202 D32 -0.00740 0.00118 0.00081 0.02079 0.02162 0.01422 D33 -2.96717 0.00008 0.00790 0.00010 0.00808 -2.95910 D34 2.95158 0.00153 -0.00368 0.02739 0.02371 2.97528 D35 -0.00820 0.00042 0.00341 0.00670 0.01017 0.00196 D36 0.59394 -0.00150 -0.00755 0.00002 -0.00747 0.58647 D37 -2.89868 -0.00093 -0.00302 -0.01294 -0.01588 -2.91456 D38 -2.73149 -0.00051 -0.01495 0.02078 0.00589 -2.72560 D39 0.05907 0.00005 -0.01042 0.00782 -0.00252 0.05656 D40 0.34790 -0.00211 0.00952 -0.07760 -0.06768 0.28022 D41 -0.57596 -0.00085 -0.01198 -0.00618 -0.01838 -0.59434 D42 0.01940 -0.00019 0.00465 0.00420 0.00889 0.02829 D43 -2.64867 -0.00126 -0.01757 0.01206 -0.00519 -2.65386 D44 2.76095 0.00075 0.00509 -0.02481 -0.01982 2.74113 D45 0.09288 -0.00032 -0.01713 -0.01695 -0.03390 0.05898 D46 -0.00445 -0.00016 -0.00707 -0.00104 -0.00815 -0.01260 D47 3.09075 0.00139 -0.00317 0.02399 0.02086 3.11161 D48 -2.77497 -0.00177 -0.01001 0.02237 0.01219 -2.76278 D49 0.32023 -0.00022 -0.00610 0.04740 0.04120 0.36143 D50 1.18948 0.00047 -0.01000 0.08077 0.07107 1.26055 D51 -2.40273 0.00208 -0.00810 0.05226 0.04458 -2.35815 D52 -0.02841 0.00051 -0.00080 -0.00611 -0.00694 -0.03535 D53 3.13320 0.00004 0.00513 -0.00178 0.00337 3.13658 D54 2.69558 0.00047 0.01904 -0.02433 -0.00538 2.69019 D55 -0.42599 0.00000 0.02497 -0.02000 0.00493 -0.42106 D56 -1.07983 -0.00127 0.01974 -0.00037 0.01920 -1.06064 D57 2.58081 -0.00146 -0.00404 0.01548 0.01173 2.59254 D58 0.02537 -0.00055 -0.00365 0.00551 0.00190 0.02727 D59 -3.13212 -0.00019 -0.00838 0.00203 -0.00636 -3.13849 D60 -0.01344 0.00046 0.00651 -0.00281 0.00371 -0.00973 D61 -3.11835 -0.00075 0.00342 -0.02255 -0.01921 -3.13756 Item Value Threshold Converged? Maximum Force 0.007630 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.083241 0.001800 NO RMS Displacement 0.022389 0.001200 NO Predicted change in Energy=-5.141120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.668881 3.428074 -0.118659 2 6 0 -5.788762 3.291513 1.396364 3 6 0 -4.479207 3.077412 2.081854 4 6 0 -3.299743 3.537911 1.529366 5 6 0 -3.196176 3.585715 0.122723 6 6 0 -4.286769 3.185299 -0.620662 7 1 0 -6.384719 2.712229 -0.610952 8 1 0 -6.255863 4.220453 1.824242 9 1 0 -4.534981 2.875841 3.165090 10 1 0 -2.407247 3.697252 2.152512 11 1 0 -2.222369 3.780537 -0.351244 12 1 0 -4.185072 3.001689 -1.702915 13 1 0 -5.965298 4.467575 -0.427898 14 1 0 -6.492263 2.443172 1.626972 15 6 0 -4.295219 1.064201 0.030562 16 6 0 -4.304020 1.027254 1.421800 17 6 0 -2.931275 0.634101 1.854170 18 8 0 -2.140538 0.398160 0.715457 19 6 0 -2.937306 0.658463 -0.418180 20 1 0 -5.150175 0.969862 -0.644605 21 1 0 -5.156303 0.847553 2.082333 22 8 0 -2.403599 0.497719 -1.501734 23 8 0 -2.393248 0.458772 2.933733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525882 0.000000 3 C 2.525974 1.493543 0.000000 4 C 2.888055 2.504719 1.381463 0.000000 5 C 2.489454 2.903484 2.396400 1.411260 0.000000 6 C 1.490362 2.517074 2.711505 2.391897 1.379256 7 H 1.125705 2.172568 3.318966 3.844449 3.386452 8 H 2.178824 1.124363 2.128242 3.048190 3.558053 9 H 3.517626 2.207519 1.103241 2.154006 3.398869 10 H 3.983582 3.488700 2.163843 1.100114 2.180572 11 H 3.472286 4.001555 3.392295 2.180893 1.100409 12 H 2.212094 3.501621 3.796936 3.393962 2.156839 13 H 1.124302 2.177664 3.231079 3.435162 2.957854 14 H 2.166845 1.125955 2.159067 3.376413 3.798994 15 C 2.738085 3.009486 2.880046 3.058860 2.752166 16 C 3.162246 2.707762 2.160904 2.706204 3.075815 17 C 4.380962 3.928952 2.901328 2.945061 3.432216 18 O 4.724969 4.705812 3.809830 3.444451 3.409723 19 C 3.901533 4.284429 3.805121 3.495070 2.988042 20 H 2.566804 3.156488 3.510775 3.839938 3.354041 21 H 3.430188 2.616008 2.330393 3.315210 3.896113 22 O 4.600211 5.259619 4.879044 4.385591 3.578094 23 O 5.372488 4.681607 3.454591 3.503581 4.280683 6 7 8 9 10 6 C 0.000000 7 H 2.150647 0.000000 8 H 3.305515 2.867318 0.000000 9 H 3.806479 4.207944 2.562673 0.000000 10 H 3.388981 4.942397 3.897865 2.495452 0.000000 11 H 2.165327 4.305100 4.603839 4.304794 2.511953 12 H 1.102419 2.472775 4.267833 4.882186 4.302184 13 H 2.121049 1.814018 2.284213 4.181983 4.462246 14 H 3.235245 2.256604 1.803754 2.526650 4.305377 15 C 2.218832 2.737434 4.125935 3.628331 3.872992 16 C 2.971381 3.361627 3.764063 2.551406 3.355678 17 C 3.804046 4.724587 4.890369 3.052176 3.121940 18 O 3.762933 5.012719 5.724965 4.227642 3.608361 19 C 2.871750 4.017434 5.359949 4.506567 4.015428 20 H 2.377857 2.135668 4.228959 4.304067 4.773487 21 H 3.677951 3.498543 3.556979 2.381671 3.960180 22 O 3.397897 4.641860 6.305617 5.654864 4.857009 23 O 4.863445 5.794368 5.504636 3.237710 3.331405 11 12 13 14 15 11 H 0.000000 12 H 2.507154 0.000000 13 H 3.806234 2.635089 0.000000 14 H 4.892226 4.089403 2.932301 0.000000 15 C 3.438162 2.602102 3.818678 3.045831 0.000000 16 C 3.880402 3.698160 4.244648 2.614446 1.391757 17 C 3.907232 4.453127 5.395244 4.000624 2.317515 18 O 3.547537 4.099635 5.700543 4.893919 2.356977 19 C 3.203586 2.949266 4.866022 4.472756 1.486580 20 H 4.069152 2.485913 3.597970 3.021904 1.093481 21 H 4.809642 4.462252 4.478872 2.130291 2.235658 22 O 3.483298 3.079608 5.440458 5.503704 2.499412 23 O 4.674869 5.583509 6.334873 4.737868 3.523130 16 17 18 19 20 16 C 0.000000 17 C 1.491959 0.000000 18 O 2.361214 1.406272 0.000000 19 C 2.321517 2.272489 1.409869 0.000000 20 H 2.233675 3.358591 3.351794 2.246113 0.000000 21 H 1.093153 2.246858 3.341428 3.348473 2.729686 22 O 3.526905 3.399873 2.234960 1.218512 2.915693 23 O 2.502031 1.218880 2.233447 3.401646 4.546027 21 22 23 21 H 0.000000 22 O 4.532692 0.000000 23 O 2.917278 4.435650 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418306 0.786696 -0.483478 2 6 0 -2.364471 -0.730442 -0.637464 3 6 0 -1.330565 -1.381281 0.221674 4 6 0 -0.915056 -0.800181 1.404093 5 6 0 -0.910519 0.608491 1.489389 6 6 0 -1.338243 1.324912 0.391145 7 1 0 -2.357321 1.262817 -1.501712 8 1 0 -3.363478 -1.173325 -0.372831 9 1 0 -1.194013 -2.464907 0.065955 10 1 0 -0.437717 -1.400689 2.192628 11 1 0 -0.427929 1.106700 2.343670 12 1 0 -1.154021 2.410037 0.328744 13 1 0 -3.403092 1.084699 -0.030217 14 1 0 -2.181374 -0.976214 -1.720906 15 6 0 0.269297 0.680841 -0.996013 16 6 0 0.318433 -0.710031 -1.002963 17 6 0 1.523971 -1.105607 -0.218018 18 8 0 2.198577 0.053866 0.204038 19 6 0 1.457482 1.165741 -0.245674 20 1 0 -0.233473 1.334099 -1.714467 21 1 0 -0.092224 -1.391666 -1.752442 22 8 0 1.907815 2.263205 0.032792 23 8 0 2.030172 -2.170370 0.091349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566408 0.8412102 0.6426457 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5403537121 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508876217533E-01 A.U. after 14 cycles Convg = 0.7138D-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 0.000641936 -0.004333644 0.002738793 2 6 0.000487310 -0.001781662 -0.002248112 3 6 -0.003964992 0.011881379 0.006017455 4 6 0.000709561 -0.000079819 -0.004034020 5 6 0.001428341 -0.001138501 0.004492916 6 6 -0.001914875 0.009310553 -0.005345620 7 1 0.000178947 0.003062173 -0.000218939 8 1 0.000580399 0.000404309 -0.000410828 9 1 -0.000160591 -0.000066283 0.000073132 10 1 0.000312979 0.000298086 -0.000194173 11 1 0.000220817 -0.000733850 0.000402547 12 1 -0.000227831 0.000308026 -0.000086479 13 1 -0.000364213 -0.000137320 -0.000197071 14 1 0.000731463 0.002038491 0.001493559 15 6 -0.002975687 -0.009274632 -0.004565324 16 6 0.000425318 -0.008232756 0.000623341 17 6 -0.000456648 -0.001142648 0.001132558 18 8 0.000866543 0.001103721 -0.000612959 19 6 0.000611655 0.001361855 0.000937632 20 1 0.000209710 -0.000886471 0.000915122 21 1 -0.000515719 -0.001264296 -0.000321392 22 8 0.001735493 -0.000556139 -0.003290442 23 8 0.001440084 -0.000140571 0.002698306 ------------------------------------------------------------------- Cartesian Forces: Max 0.011881379 RMS 0.003010522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009710976 RMS 0.001488615 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -5.41D-04 DEPred=-5.14D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 1.89D-01 DXNew= 3.0382D+00 5.6709D-01 Trust test= 1.05D+00 RLast= 1.89D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.01035 0.01590 0.01877 0.01980 Eigenvalues --- 0.02052 0.02368 0.02559 0.02912 0.02976 Eigenvalues --- 0.03005 0.03431 0.03832 0.04036 0.04319 Eigenvalues --- 0.04542 0.05002 0.05818 0.06840 0.07010 Eigenvalues --- 0.07177 0.07649 0.09525 0.10557 0.10682 Eigenvalues --- 0.11429 0.11764 0.11814 0.13151 0.14540 Eigenvalues --- 0.15380 0.16905 0.17531 0.20506 0.24051 Eigenvalues --- 0.25727 0.27910 0.30084 0.32069 0.32423 Eigenvalues --- 0.32926 0.34504 0.35247 0.35428 0.36385 Eigenvalues --- 0.36517 0.37086 0.38596 0.40487 0.41103 Eigenvalues --- 0.45152 0.46252 0.50078 0.52294 0.61826 Eigenvalues --- 0.69113 0.79123 0.97415 0.98600 1.23060 Eigenvalues --- 2.767651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.23195329D-04 EMin= 4.42366515D-03 Quartic linear search produced a step of 0.10109. Iteration 1 RMS(Cart)= 0.01174961 RMS(Int)= 0.00011801 Iteration 2 RMS(Cart)= 0.00012619 RMS(Int)= 0.00005203 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005203 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88350 -0.00092 -0.00007 -0.00041 -0.00043 2.88307 R2 2.81638 -0.00060 -0.00062 0.00019 -0.00041 2.81597 R3 2.12727 -0.00070 0.00122 -0.00086 0.00039 2.12766 R4 2.12462 0.00002 -0.00001 0.00167 0.00167 2.12629 R5 2.82239 -0.00166 0.00026 -0.00270 -0.00246 2.81993 R6 2.12474 -0.00006 -0.00009 -0.00066 -0.00075 2.12399 R7 2.12775 -0.00056 0.00002 0.00094 0.00093 2.12867 R8 2.61059 0.00157 -0.00012 -0.00026 -0.00039 2.61020 R9 2.08482 0.00009 -0.00021 0.00077 0.00057 2.08539 R10 4.08352 0.00971 0.00000 0.00000 0.00000 4.08352 R11 2.66689 -0.00242 -0.00009 -0.00109 -0.00119 2.66571 R12 2.07891 0.00019 0.00001 0.00045 0.00046 2.07937 R13 2.60642 0.00218 0.00022 0.00257 0.00279 2.60921 R14 2.07947 -0.00011 -0.00001 -0.00066 -0.00067 2.07880 R15 2.08327 0.00001 0.00001 -0.00034 -0.00034 2.08293 R16 4.19299 0.00599 0.00000 0.00000 0.00000 4.19299 R17 4.03583 0.00190 0.00292 0.02493 0.02786 4.06369 R18 4.02567 0.00144 -0.00137 -0.01156 -0.01296 4.01271 R19 2.63004 0.00560 0.00046 0.00383 0.00424 2.63428 R20 2.80923 0.00231 -0.00008 -0.00067 -0.00075 2.80848 R21 2.06638 -0.00076 -0.00080 -0.00603 -0.00686 2.05952 R22 2.81939 0.00191 -0.00012 -0.00092 -0.00104 2.81835 R23 2.06576 0.00090 0.00012 0.00038 0.00048 2.06624 R24 2.65747 0.00214 0.00013 0.00252 0.00265 2.66012 R25 2.30335 0.00305 0.00023 0.00017 0.00040 2.30375 R26 2.66427 0.00162 0.00020 -0.00155 -0.00134 2.66292 R27 2.30265 0.00376 0.00011 0.00138 0.00149 2.30415 A1 1.97438 0.00044 -0.00094 0.00578 0.00477 1.97915 A2 1.90428 0.00047 0.00244 0.00855 0.01107 1.91535 A3 1.91253 -0.00060 0.00027 -0.00260 -0.00234 1.91019 A4 1.91646 0.00031 -0.00051 0.00291 0.00221 1.91867 A5 1.87807 -0.00022 0.00026 -0.00514 -0.00484 1.87323 A6 1.87550 -0.00047 -0.00161 -0.01063 -0.01224 1.86326 A7 1.98193 0.00106 0.00168 -0.00374 -0.00211 1.97981 A8 1.91404 -0.00046 0.00012 0.00187 0.00199 1.91603 A9 1.89639 0.00002 -0.00060 -0.00108 -0.00163 1.89476 A10 1.88392 -0.00088 0.00008 -0.00132 -0.00123 1.88269 A11 1.92392 -0.00019 -0.00144 -0.00019 -0.00163 1.92228 A12 1.85978 0.00042 0.00008 0.00507 0.00512 1.86490 A13 2.11445 -0.00081 -0.00176 0.00689 0.00510 2.11955 A14 2.01807 0.00037 0.00038 -0.00159 -0.00119 2.01689 A15 2.09064 0.00061 0.00080 -0.00287 -0.00208 2.08855 A16 2.06300 0.00063 0.00015 0.00353 0.00363 2.06663 A17 2.11110 0.00004 0.00016 -0.00171 -0.00156 2.10954 A18 2.09456 -0.00061 -0.00028 0.00000 -0.00028 2.09428 A19 2.05935 0.00054 0.00065 -0.00112 -0.00051 2.05884 A20 2.09468 -0.00052 -0.00039 0.00073 0.00033 2.09501 A21 2.11647 0.00006 -0.00005 0.00192 0.00186 2.11833 A22 2.09953 -0.00079 -0.00020 0.00065 0.00044 2.09997 A23 2.03013 0.00041 0.00014 -0.00022 -0.00008 2.03005 A24 2.09963 0.00064 -0.00021 -0.00013 -0.00034 2.09929 A25 1.72956 0.00225 -0.00061 -0.01403 -0.01477 1.71480 A26 1.78881 0.00169 0.00185 0.01347 0.01534 1.80414 A27 1.87578 -0.00059 0.00044 -0.00164 -0.00121 1.87457 A28 2.22684 -0.00035 0.00047 -0.00189 -0.00161 2.22523 A29 2.09932 0.00149 -0.00186 0.00969 0.00792 2.10725 A30 1.86593 0.00024 -0.00058 0.00096 0.00036 1.86630 A31 2.23105 -0.00035 -0.00146 -0.00379 -0.00542 2.22563 A32 2.09316 0.00026 0.00235 -0.00709 -0.00482 2.08834 A33 1.90383 -0.00094 0.00045 -0.00072 -0.00030 1.90353 A34 2.34720 0.00049 -0.00038 0.00124 0.00083 2.34804 A35 2.03180 0.00047 -0.00009 -0.00017 -0.00028 2.03152 A36 1.87794 0.00180 -0.00013 0.00011 -0.00003 1.87792 A37 1.90064 -0.00048 -0.00021 0.00176 0.00153 1.90217 A38 2.35255 0.00037 0.00000 -0.00174 -0.00175 2.35080 A39 2.02989 0.00011 0.00027 -0.00005 0.00022 2.03010 A40 1.95180 -0.00141 -0.00105 0.00154 0.00027 1.95207 A41 1.80972 -0.00041 -0.00181 -0.01877 -0.02061 1.78910 D1 0.09982 -0.00004 0.00078 0.01338 0.01414 0.11396 D2 2.20890 -0.00080 0.00208 0.01050 0.01257 2.22147 D3 -2.04781 -0.00054 0.00190 0.01699 0.01888 -2.02893 D4 2.23848 0.00100 0.00126 0.02729 0.02853 2.26701 D5 -1.93562 0.00025 0.00257 0.02441 0.02696 -1.90867 D6 0.09085 0.00050 0.00239 0.03090 0.03327 0.12412 D7 -1.99568 0.00036 0.00088 0.01792 0.01880 -1.97688 D8 0.11340 -0.00039 0.00218 0.01504 0.01723 0.13063 D9 2.13987 -0.00013 0.00201 0.02154 0.02354 2.16341 D10 -0.62247 0.00147 -0.00037 0.00309 0.00276 -0.61971 D11 2.86477 0.00053 0.00052 0.00221 0.00277 2.86754 D12 -2.75434 0.00032 -0.00249 -0.01407 -0.01660 -2.77094 D13 0.73291 -0.00061 -0.00161 -0.01495 -0.01659 0.71632 D14 1.49262 0.00084 -0.00044 -0.00009 -0.00054 1.49207 D15 -1.30332 -0.00010 0.00044 -0.00097 -0.00054 -1.30386 D16 -1.50246 -0.00064 0.00423 0.00625 0.01034 -1.49212 D17 0.67058 0.00044 0.00435 0.02122 0.02548 0.69606 D18 2.70843 0.00008 0.00346 0.01070 0.01410 2.72253 D19 0.46641 -0.00098 -0.00010 -0.02154 -0.02164 0.44477 D20 -3.04141 -0.00032 -0.00165 -0.01511 -0.01674 -3.05815 D21 -1.65952 -0.00045 -0.00138 -0.02054 -0.02192 -1.68144 D22 1.11584 0.00020 -0.00293 -0.01411 -0.01702 1.09883 D23 2.59885 -0.00034 -0.00074 -0.02575 -0.02646 2.57240 D24 -0.90897 0.00031 -0.00228 -0.01931 -0.02156 -0.93052 D25 1.74553 -0.00089 0.00197 -0.00008 0.00187 1.74740 D26 -0.43662 -0.00211 0.00123 0.00550 0.00673 -0.42989 D27 -2.47650 -0.00120 0.00185 0.00430 0.00615 -2.47035 D28 -0.55148 0.00091 -0.00121 0.01202 0.01085 -0.54063 D29 2.77243 0.00060 -0.00138 0.00071 -0.00063 2.77180 D30 2.97129 0.00030 0.00050 0.00494 0.00549 2.97678 D31 0.01202 -0.00002 0.00034 -0.00636 -0.00599 0.00602 D32 0.01422 0.00039 0.00219 0.00411 0.00632 0.02055 D33 -2.95910 -0.00017 0.00082 -0.00615 -0.00532 -2.96442 D34 2.97528 0.00077 0.00240 0.01512 0.01756 2.99284 D35 0.00196 0.00021 0.00103 0.00486 0.00591 0.00788 D36 0.58647 -0.00164 -0.00076 -0.01439 -0.01515 0.57132 D37 -2.91456 -0.00073 -0.00160 -0.01348 -0.01510 -2.92966 D38 -2.72560 -0.00113 0.00060 -0.00412 -0.00350 -2.72910 D39 0.05656 -0.00021 -0.00025 -0.00321 -0.00345 0.05311 D40 0.28022 -0.00119 -0.00684 -0.02448 -0.03123 0.24899 D41 -0.59434 -0.00011 -0.00186 -0.00117 -0.00305 -0.59739 D42 0.02829 -0.00081 0.00090 -0.01255 -0.01163 0.01667 D43 -2.65386 -0.00128 -0.00052 0.01205 0.01155 -2.64230 D44 2.74113 0.00091 -0.00200 0.00531 0.00333 2.74446 D45 0.05898 0.00044 -0.00343 0.02991 0.02651 0.08548 D46 -0.01260 0.00046 -0.00082 0.00869 0.00784 -0.00476 D47 3.11161 0.00054 0.00211 0.00584 0.00795 3.11956 D48 -2.76278 -0.00062 0.00123 -0.00450 -0.00332 -2.76610 D49 0.36143 -0.00054 0.00417 -0.00735 -0.00321 0.35822 D50 1.26055 -0.00037 0.00718 0.00687 0.01411 1.27466 D51 -2.35815 0.00103 0.00451 0.02387 0.02849 -2.32966 D52 -0.03535 0.00095 -0.00070 0.01259 0.01187 -0.02348 D53 3.13658 -0.00024 0.00034 -0.00290 -0.00255 3.13402 D54 2.69019 0.00118 -0.00054 -0.00887 -0.00947 2.68073 D55 -0.42106 -0.00001 0.00050 -0.02436 -0.02389 -0.44496 D56 -1.06064 -0.00092 0.00194 -0.02040 -0.01829 -1.07892 D57 2.59254 -0.00141 0.00119 0.00506 0.00635 2.59890 D58 0.02727 -0.00063 0.00019 -0.00710 -0.00690 0.02037 D59 -3.13849 0.00032 -0.00064 0.00528 0.00460 -3.13389 D60 -0.00973 0.00013 0.00037 -0.00067 -0.00029 -0.01003 D61 -3.13756 0.00007 -0.00194 0.00161 -0.00036 -3.13792 Item Value Threshold Converged? Maximum Force 0.005692 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.039804 0.001800 NO RMS Displacement 0.011760 0.001200 NO Predicted change in Energy=-1.676708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.663241 3.425672 -0.117724 2 6 0 -5.788895 3.284646 1.396195 3 6 0 -4.480260 3.081603 2.083972 4 6 0 -3.297472 3.529868 1.529048 5 6 0 -3.188242 3.569294 0.123203 6 6 0 -4.282969 3.179374 -0.622423 7 1 0 -6.387671 2.729551 -0.625950 8 1 0 -6.264861 4.207700 1.825989 9 1 0 -4.537260 2.893256 3.169826 10 1 0 -2.407878 3.696776 2.154787 11 1 0 -2.212651 3.759473 -0.348153 12 1 0 -4.183140 3.002771 -1.705834 13 1 0 -5.949760 4.470448 -0.421676 14 1 0 -6.482071 2.425399 1.619982 15 6 0 -4.305866 1.059191 0.031430 16 6 0 -4.307816 1.030822 1.425140 17 6 0 -2.932989 0.642769 1.853581 18 8 0 -2.142249 0.415973 0.711284 19 6 0 -2.944599 0.668587 -0.419266 20 1 0 -5.162534 0.962288 -0.635280 21 1 0 -5.156279 0.833520 2.085990 22 8 0 -2.412101 0.514777 -1.505306 23 8 0 -2.388231 0.476998 2.931517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525656 0.000000 3 C 2.522952 1.492242 0.000000 4 C 2.884368 2.506985 1.381257 0.000000 5 C 2.490842 2.909455 2.398284 1.410633 0.000000 6 C 1.490146 2.520657 2.715337 2.392254 1.380733 7 H 1.125911 2.180764 3.332541 3.851474 3.391569 8 H 2.179802 1.123965 2.125899 3.058272 3.573881 9 H 3.515577 2.205798 1.103541 2.152789 3.399822 10 H 3.979345 3.489497 2.162920 1.100356 2.180035 11 H 3.474347 4.007210 3.393640 2.180238 1.100055 12 H 2.211705 3.504352 3.802252 3.395099 2.157810 13 H 1.125183 2.176387 3.219719 3.424127 2.955495 14 H 2.165791 1.126445 2.157113 3.371913 3.794490 15 C 2.732205 3.002433 2.886779 3.060060 2.749204 16 C 3.154824 2.697064 2.160903 2.697559 3.064691 17 C 4.368623 3.917258 2.897420 2.928055 3.409385 18 O 4.705627 4.690033 3.802125 3.420471 3.373926 19 C 3.883743 4.269623 3.800935 3.479566 2.961037 20 H 2.566483 3.148423 3.514446 3.841255 3.357024 21 H 3.439857 2.623745 2.347528 3.321994 3.900021 22 O 4.579149 5.243436 4.873274 4.368291 3.547466 23 O 5.358940 4.669541 3.446576 3.480468 4.253109 6 7 8 9 10 6 C 0.000000 7 H 2.152236 0.000000 8 H 3.313619 2.865661 0.000000 9 H 3.811519 4.225959 2.553089 0.000000 10 H 3.390659 4.950431 3.904544 2.492031 0.000000 11 H 2.167477 4.309141 4.620412 4.304685 2.511325 12 H 1.102240 2.469970 4.273078 4.889729 4.305530 13 H 2.117868 1.806714 2.284803 4.169122 4.447657 14 H 3.230001 2.268398 1.807267 2.530454 4.301333 15 C 2.218834 2.748847 4.119613 3.642371 3.881734 16 C 2.968065 3.379119 3.752767 2.562271 3.354022 17 C 3.793073 4.736830 4.879637 3.061188 3.113427 18 O 3.741369 5.016418 5.711015 4.232899 3.594152 19 C 2.852466 4.018089 5.347021 4.513015 4.010455 20 H 2.385219 2.150411 4.219677 4.312591 4.780171 21 H 3.687981 3.530705 3.561130 2.408401 3.969468 22 O 3.373382 4.635046 6.291182 5.659534 4.849889 23 O 4.850088 5.807330 5.492594 3.242440 3.312200 11 12 13 14 15 11 H 0.000000 12 H 2.509725 0.000000 13 H 3.804848 2.631366 0.000000 14 H 4.886845 4.084053 2.938358 0.000000 15 C 3.437609 2.609722 3.813708 3.020909 0.000000 16 C 3.870378 3.702313 4.235297 2.590404 1.394000 17 C 3.883344 4.449935 5.378553 3.978482 2.319145 18 O 3.508042 4.086468 5.676223 4.868016 2.357365 19 C 3.177166 2.938989 4.846148 4.445068 1.486185 20 H 4.075353 2.503771 3.601742 2.994675 1.089850 21 H 4.811570 4.475553 4.488346 2.123433 2.235027 22 O 3.450629 3.060540 5.416329 5.475633 2.498858 23 O 4.643459 5.577297 6.314747 4.719737 3.525164 16 17 18 19 20 16 C 0.000000 17 C 1.491407 0.000000 18 O 2.361633 1.407675 0.000000 19 C 2.321941 2.273024 1.409157 0.000000 20 H 2.231719 3.356694 3.351689 2.247701 0.000000 21 H 1.093407 2.243528 3.338943 3.345899 2.724322 22 O 3.528109 3.401446 2.235141 1.219301 2.919263 23 O 2.502139 1.219093 2.234651 3.402058 4.544701 21 22 23 21 H 0.000000 22 O 4.530951 0.000000 23 O 2.916181 4.437048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411411 0.788641 -0.470160 2 6 0 -2.360093 -0.727214 -0.635010 3 6 0 -1.331981 -1.383232 0.224882 4 6 0 -0.899525 -0.802550 1.401173 5 6 0 -0.883288 0.605297 1.488287 6 6 0 -1.325726 1.326621 0.397249 7 1 0 -2.375150 1.282592 -1.481285 8 1 0 -3.359742 -1.171877 -0.377578 9 1 0 -1.207788 -2.469337 0.074035 10 1 0 -0.426907 -1.407915 2.189177 11 1 0 -0.391866 1.098638 2.339898 12 1 0 -1.147302 2.412798 0.339643 13 1 0 -3.391311 1.081462 -0.001022 14 1 0 -2.166997 -0.963660 -1.719300 15 6 0 0.265091 0.681181 -1.008429 16 6 0 0.311040 -0.712062 -1.007804 17 6 0 1.517041 -1.106499 -0.224046 18 8 0 2.187574 0.054975 0.203635 19 6 0 1.447728 1.165323 -0.249664 20 1 0 -0.239206 1.327989 -1.726131 21 1 0 -0.087698 -1.391829 -1.765739 22 8 0 1.894200 2.264192 0.032903 23 8 0 2.020814 -2.170654 0.092141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550833 0.8478236 0.6464458 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9569670264 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.510808652073E-01 A.U. after 14 cycles Convg = 0.2351D-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 -0.000200784 -0.001964612 0.001287357 2 6 0.000340039 -0.002352542 -0.003521120 3 6 -0.003394135 0.010085890 0.006130808 4 6 0.001189425 0.000896952 -0.003782385 5 6 -0.000538344 -0.000576811 0.003759565 6 6 -0.000812700 0.008548229 -0.003737500 7 1 0.000674921 0.002185884 0.000948554 8 1 0.000118635 0.000402463 -0.000573080 9 1 -0.000141355 -0.000380048 -0.000103634 10 1 0.000363218 -0.000066255 -0.000260834 11 1 0.000296686 -0.000908163 0.000187202 12 1 -0.000168204 -0.000014624 -0.000072027 13 1 -0.000221155 0.000124472 0.000108602 14 1 0.000445681 0.002625215 0.001606865 15 6 -0.000493609 -0.007544680 -0.000850490 16 6 0.000000368 -0.010292140 -0.000512720 17 6 0.000909222 0.000183053 0.000681770 18 8 0.000328596 0.000855015 0.000352027 19 6 0.000756809 0.000530143 -0.000648797 20 1 -0.001350397 -0.001122569 -0.000678107 21 1 -0.000523680 -0.000243359 -0.000201114 22 8 0.001302828 -0.000402031 -0.002175556 23 8 0.001117935 -0.000569484 0.002054614 ------------------------------------------------------------------- Cartesian Forces: Max 0.010292140 RMS 0.002678734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009083128 RMS 0.001340719 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 Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.93D-04 DEPred=-1.68D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 3.0382D+00 3.8861D-01 Trust test= 1.15D+00 RLast= 1.30D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01055 0.01531 0.01969 0.01997 Eigenvalues --- 0.02084 0.02370 0.02537 0.02913 0.03002 Eigenvalues --- 0.03154 0.03296 0.03835 0.04032 0.04095 Eigenvalues --- 0.04531 0.05161 0.05781 0.06218 0.06966 Eigenvalues --- 0.07020 0.07209 0.09480 0.10510 0.10696 Eigenvalues --- 0.10976 0.11780 0.11813 0.12854 0.14400 Eigenvalues --- 0.15440 0.16812 0.17505 0.20541 0.24120 Eigenvalues --- 0.25683 0.27852 0.30119 0.32054 0.32533 Eigenvalues --- 0.33105 0.34384 0.35274 0.35497 0.36423 Eigenvalues --- 0.36531 0.37725 0.39271 0.40484 0.41728 Eigenvalues --- 0.45453 0.46838 0.49524 0.52278 0.63783 Eigenvalues --- 0.70292 0.78570 0.97096 0.98144 1.23051 Eigenvalues --- 2.513381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71208118D-04 EMin= 5.04651600D-03 Quartic linear search produced a step of 0.19724. Iteration 1 RMS(Cart)= 0.01329666 RMS(Int)= 0.00007678 Iteration 2 RMS(Cart)= 0.00012770 RMS(Int)= 0.00001841 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001841 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88307 -0.00151 -0.00008 -0.00081 -0.00088 2.88219 R2 2.81597 -0.00092 -0.00008 -0.00124 -0.00131 2.81465 R3 2.12766 -0.00121 0.00008 0.00012 0.00021 2.12788 R4 2.12629 0.00014 0.00033 -0.00039 -0.00006 2.12623 R5 2.81993 -0.00090 -0.00048 0.00052 0.00003 2.81996 R6 2.12399 0.00006 -0.00015 0.00101 0.00086 2.12484 R7 2.12867 -0.00106 0.00018 -0.00049 -0.00031 2.12836 R8 2.61020 0.00178 -0.00008 0.00122 0.00114 2.61133 R9 2.08539 -0.00003 0.00011 -0.00048 -0.00037 2.08502 R10 4.08352 0.00908 0.00000 0.00000 0.00000 4.08352 R11 2.66571 -0.00246 -0.00023 -0.00071 -0.00095 2.66476 R12 2.07937 0.00014 0.00009 0.00033 0.00042 2.07979 R13 2.60921 0.00064 0.00055 0.00002 0.00057 2.60978 R14 2.07880 0.00003 -0.00013 0.00032 0.00018 2.07899 R15 2.08293 0.00006 -0.00007 0.00030 0.00023 2.08317 R16 4.19299 0.00637 0.00000 0.00000 0.00000 4.19299 R17 4.06369 0.00188 0.00550 -0.00016 0.00534 4.06902 R18 4.01271 0.00187 -0.00256 0.00812 0.00557 4.01827 R19 2.63428 0.00385 0.00084 0.00225 0.00307 2.63735 R20 2.80848 0.00230 -0.00015 -0.00100 -0.00114 2.80734 R21 2.05952 0.00159 -0.00135 0.00228 0.00092 2.06043 R22 2.81835 0.00220 -0.00021 -0.00004 -0.00025 2.81810 R23 2.06624 0.00100 0.00009 -0.00150 -0.00140 2.06484 R24 2.66012 0.00123 0.00052 -0.00019 0.00033 2.66045 R25 2.30375 0.00239 0.00008 0.00056 0.00064 2.30439 R26 2.66292 0.00166 -0.00027 0.00078 0.00053 2.66345 R27 2.30415 0.00256 0.00029 0.00021 0.00050 2.30465 A1 1.97915 0.00018 0.00094 -0.00150 -0.00059 1.97856 A2 1.91535 -0.00001 0.00218 -0.00680 -0.00461 1.91074 A3 1.91019 -0.00040 -0.00046 0.00338 0.00293 1.91313 A4 1.91867 0.00020 0.00044 0.00158 0.00198 1.92065 A5 1.87323 0.00006 -0.00095 0.00109 0.00014 1.87337 A6 1.86326 -0.00004 -0.00241 0.00276 0.00035 1.86361 A7 1.97981 0.00110 -0.00042 0.00335 0.00291 1.98272 A8 1.91603 -0.00063 0.00039 -0.00165 -0.00123 1.91479 A9 1.89476 0.00030 -0.00032 0.00111 0.00077 1.89554 A10 1.88269 -0.00050 -0.00024 -0.00292 -0.00316 1.87953 A11 1.92228 -0.00054 -0.00032 0.00291 0.00259 1.92488 A12 1.86490 0.00022 0.00101 -0.00323 -0.00222 1.86268 A13 2.11955 -0.00114 0.00101 -0.00272 -0.00173 2.11782 A14 2.01689 0.00054 -0.00023 0.00160 0.00137 2.01826 A15 2.08855 0.00074 -0.00041 0.00207 0.00166 2.09022 A16 2.06663 0.00013 0.00072 -0.00024 0.00045 2.06708 A17 2.10954 0.00026 -0.00031 0.00100 0.00070 2.11024 A18 2.09428 -0.00041 -0.00006 -0.00086 -0.00091 2.09337 A19 2.05884 0.00089 -0.00010 0.00220 0.00207 2.06091 A20 2.09501 -0.00058 0.00006 -0.00119 -0.00112 2.09389 A21 2.11833 -0.00030 0.00037 -0.00112 -0.00074 2.11759 A22 2.09997 -0.00056 0.00009 0.00043 0.00051 2.10048 A23 2.03005 0.00028 -0.00002 0.00088 0.00087 2.03092 A24 2.09929 0.00048 -0.00007 -0.00027 -0.00033 2.09896 A25 1.71480 0.00226 -0.00291 0.00781 0.00487 1.71966 A26 1.80414 0.00165 0.00302 -0.00708 -0.00405 1.80010 A27 1.87457 -0.00011 -0.00024 0.00137 0.00113 1.87570 A28 2.22523 -0.00078 -0.00032 0.00051 0.00012 2.22534 A29 2.10725 0.00122 0.00156 0.00088 0.00246 2.10971 A30 1.86630 0.00004 0.00007 -0.00132 -0.00125 1.86504 A31 2.22563 -0.00045 -0.00107 -0.00824 -0.00936 2.21627 A32 2.08834 0.00077 -0.00095 0.01298 0.01203 2.10037 A33 1.90353 -0.00077 -0.00006 0.00032 0.00024 1.90378 A34 2.34804 0.00053 0.00016 -0.00011 0.00005 2.34809 A35 2.03152 0.00024 -0.00006 -0.00026 -0.00031 2.03121 A36 1.87792 0.00169 -0.00001 0.00096 0.00095 1.87887 A37 1.90217 -0.00084 0.00030 -0.00122 -0.00093 1.90124 A38 2.35080 0.00068 -0.00034 0.00149 0.00115 2.35195 A39 2.03010 0.00016 0.00004 -0.00019 -0.00015 2.02995 A40 1.95207 -0.00074 0.00005 -0.00935 -0.00940 1.94267 A41 1.78910 0.00040 -0.00407 0.00152 -0.00259 1.78651 D1 0.11396 0.00008 0.00279 0.00612 0.00891 0.12288 D2 2.22147 -0.00027 0.00248 0.00346 0.00593 2.22740 D3 -2.02893 -0.00019 0.00372 -0.00070 0.00303 -2.02590 D4 2.26701 0.00046 0.00563 0.00198 0.00761 2.27462 D5 -1.90867 0.00010 0.00532 -0.00069 0.00463 -1.90404 D6 0.12412 0.00019 0.00656 -0.00484 0.00172 0.12584 D7 -1.97688 0.00017 0.00371 0.00335 0.00706 -1.96981 D8 0.13063 -0.00018 0.00340 0.00068 0.00408 0.13471 D9 2.16341 -0.00010 0.00464 -0.00347 0.00118 2.16459 D10 -0.61971 0.00079 0.00054 -0.00018 0.00037 -0.61934 D11 2.86754 0.00008 0.00055 -0.00335 -0.00279 2.86475 D12 -2.77094 0.00052 -0.00327 0.00858 0.00531 -2.76563 D13 0.71632 -0.00018 -0.00327 0.00541 0.00214 0.71846 D14 1.49207 0.00043 -0.00011 0.00389 0.00379 1.49586 D15 -1.30386 -0.00027 -0.00011 0.00072 0.00062 -1.30324 D16 -1.49212 -0.00041 0.00204 0.00532 0.00738 -1.48474 D17 0.69606 -0.00005 0.00503 -0.00025 0.00480 0.70086 D18 2.72253 0.00010 0.00278 0.00337 0.00617 2.72870 D19 0.44477 -0.00077 -0.00427 -0.00526 -0.00953 0.43524 D20 -3.05815 -0.00015 -0.00330 -0.00192 -0.00522 -3.06337 D21 -1.68144 -0.00032 -0.00432 -0.00327 -0.00759 -1.68903 D22 1.09883 0.00029 -0.00336 0.00007 -0.00329 1.09554 D23 2.57240 -0.00001 -0.00522 0.00067 -0.00454 2.56786 D24 -0.93052 0.00061 -0.00425 0.00401 -0.00023 -0.93076 D25 1.74740 -0.00062 0.00037 0.00426 0.00459 1.75199 D26 -0.42989 -0.00184 0.00133 -0.00263 -0.00132 -0.43121 D27 -2.47035 -0.00108 0.00121 0.00114 0.00233 -2.46802 D28 -0.54063 0.00064 0.00214 -0.00262 -0.00047 -0.54110 D29 2.77180 0.00075 -0.00012 -0.00187 -0.00199 2.76981 D30 2.97678 0.00006 0.00108 -0.00594 -0.00486 2.97192 D31 0.00602 0.00017 -0.00118 -0.00520 -0.00638 -0.00035 D32 0.02055 0.00041 0.00125 0.01012 0.01137 0.03191 D33 -2.96442 0.00031 -0.00105 0.01100 0.00995 -2.95446 D34 2.99284 0.00037 0.00346 0.00956 0.01303 3.00587 D35 0.00788 0.00026 0.00117 0.01045 0.01162 0.01949 D36 0.57132 -0.00096 -0.00299 -0.00767 -0.01065 0.56066 D37 -2.92966 -0.00028 -0.00298 -0.00414 -0.00712 -2.93677 D38 -2.72910 -0.00088 -0.00069 -0.00857 -0.00925 -2.73836 D39 0.05311 -0.00020 -0.00068 -0.00504 -0.00571 0.04739 D40 0.24899 -0.00073 -0.00616 -0.00987 -0.01601 0.23298 D41 -0.59739 0.00010 -0.00060 -0.00339 -0.00397 -0.60136 D42 0.01667 -0.00024 -0.00229 -0.00241 -0.00469 0.01197 D43 -2.64230 -0.00128 0.00228 -0.01399 -0.01171 -2.65401 D44 2.74446 0.00092 0.00066 0.00497 0.00564 2.75010 D45 0.08548 -0.00011 0.00523 -0.00661 -0.00137 0.08412 D46 -0.00476 0.00006 0.00155 -0.00050 0.00105 -0.00371 D47 3.11956 0.00024 0.00157 0.00596 0.00754 3.12710 D48 -2.76610 -0.00046 -0.00065 -0.00716 -0.00783 -2.77393 D49 0.35822 -0.00029 -0.00063 -0.00070 -0.00134 0.35689 D50 1.27466 -0.00058 0.00278 0.01344 0.01619 1.29085 D51 -2.32966 0.00036 0.00562 0.02178 0.02738 -2.30228 D52 -0.02348 0.00035 0.00234 0.00459 0.00692 -0.01656 D53 3.13402 -0.00007 -0.00050 0.00852 0.00800 -3.14116 D54 2.68073 0.00091 -0.00187 0.00851 0.00665 2.68738 D55 -0.44496 0.00048 -0.00471 0.01244 0.00774 -0.43722 D56 -1.07892 -0.00004 -0.00361 0.00296 -0.00058 -1.07950 D57 2.59890 -0.00096 0.00125 -0.00555 -0.00424 2.59466 D58 0.02037 -0.00029 -0.00136 -0.00484 -0.00620 0.01417 D59 -3.13389 0.00005 0.00091 -0.00797 -0.00706 -3.14095 D60 -0.01003 0.00015 -0.00006 0.00336 0.00330 -0.00673 D61 -3.13792 0.00000 -0.00007 -0.00179 -0.00186 -3.13978 Item Value Threshold Converged? Maximum Force 0.003940 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.056992 0.001800 NO RMS Displacement 0.013356 0.001200 NO Predicted change in Energy=-9.135763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.656813 3.425369 -0.120190 2 6 0 -5.788517 3.281574 1.392485 3 6 0 -4.484327 3.080830 2.089356 4 6 0 -3.298098 3.523944 1.536141 5 6 0 -3.181950 3.552786 0.131101 6 6 0 -4.276701 3.171837 -0.619666 7 1 0 -6.384480 2.732151 -0.628007 8 1 0 -6.266302 4.204835 1.821001 9 1 0 -4.546808 2.895920 3.175301 10 1 0 -2.411002 3.696382 2.164313 11 1 0 -2.201561 3.729314 -0.335816 12 1 0 -4.172988 2.994213 -1.702671 13 1 0 -5.937191 4.471236 -0.426000 14 1 0 -6.484959 2.424257 1.612677 15 6 0 -4.318102 1.051799 0.033746 16 6 0 -4.309088 1.030717 1.429180 17 6 0 -2.926734 0.658878 1.847188 18 8 0 -2.141090 0.443313 0.698999 19 6 0 -2.955651 0.679447 -0.426719 20 1 0 -5.179776 0.947465 -0.626151 21 1 0 -5.157260 0.833114 2.089085 22 8 0 -2.427286 0.534150 -1.516241 23 8 0 -2.372351 0.497222 2.921217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525191 0.000000 3 C 2.524980 1.492260 0.000000 4 C 2.883866 2.506305 1.381859 0.000000 5 C 2.490849 2.908408 2.398686 1.410128 0.000000 6 C 1.489450 2.519202 2.718490 2.393564 1.381034 7 H 1.126024 2.177022 3.334100 3.851782 3.392033 8 H 2.178823 1.124418 2.123874 3.058593 3.576893 9 H 3.517484 2.206583 1.103346 2.154190 3.400216 10 H 3.978403 3.489326 2.164070 1.100579 2.179205 11 H 3.475290 4.006713 3.393083 2.179173 1.100152 12 H 2.211758 3.503212 3.805772 3.396461 2.157980 13 H 1.125153 2.178138 3.220413 3.422305 2.957240 14 H 2.165845 1.126281 2.158898 3.372128 3.791902 15 C 2.729409 2.996696 2.893117 3.067425 2.748683 16 C 3.154564 2.693774 2.160903 2.692531 3.052259 17 C 4.356304 3.908337 2.889739 2.905730 3.374136 18 O 4.682311 4.673369 3.792143 3.395551 3.327871 19 C 3.863978 4.255079 3.799227 3.472932 2.935720 20 H 2.573630 3.145397 3.522623 3.854149 3.369338 21 H 3.442417 2.622726 2.346287 3.317046 3.890009 22 O 4.553894 5.225601 4.870044 4.360530 3.520713 23 O 5.349008 4.664743 3.439107 3.454922 4.216239 6 7 8 9 10 6 C 0.000000 7 H 2.153166 0.000000 8 H 3.313978 2.860141 0.000000 9 H 3.814559 4.227175 2.550304 0.000000 10 H 3.392126 4.951295 3.903810 2.494895 0.000000 11 H 2.167385 4.310049 4.626025 4.303798 2.509103 12 H 1.102364 2.472706 4.273621 4.893262 4.307110 13 H 2.117350 1.807012 2.286547 4.169431 4.443437 14 H 3.227791 2.263970 1.806009 2.533908 4.303456 15 C 2.218833 2.744342 4.114778 3.649994 3.894890 16 C 2.963649 3.381442 3.749565 2.566015 3.353941 17 C 3.771305 4.730862 4.871059 3.064781 3.097254 18 O 3.707366 5.000608 5.694324 4.234954 3.578053 19 C 2.827439 4.001373 5.333013 4.518748 4.013974 20 H 2.400712 2.153235 4.216581 4.318352 4.796806 21 H 3.685423 3.534826 3.559543 2.409914 3.968110 22 O 3.343887 4.612977 6.272892 5.664001 4.852469 23 O 4.828868 5.804229 5.488144 3.247548 3.287707 11 12 13 14 15 11 H 0.000000 12 H 2.509022 0.000000 13 H 3.809660 2.631330 0.000000 14 H 4.883370 4.081861 2.940473 0.000000 15 C 3.432989 2.609439 3.811215 3.011965 0.000000 16 C 3.852183 3.698963 4.234334 2.590375 1.395623 17 C 3.836530 4.428141 5.363237 3.979011 2.319238 18 O 3.445621 4.050150 5.648024 4.860880 2.356311 19 C 3.143025 2.910001 4.823614 4.433906 1.485580 20 H 4.085675 2.522240 3.609807 2.982746 1.090335 21 H 4.796278 4.473986 4.491088 2.126378 2.230791 22 O 3.413713 3.022275 5.385974 5.461442 2.499122 23 O 4.591716 5.554961 6.301169 4.726445 3.525761 16 17 18 19 20 16 C 0.000000 17 C 1.491274 0.000000 18 O 2.361869 1.407851 0.000000 19 C 2.323692 2.274183 1.409435 0.000000 20 H 2.233700 3.358107 3.353178 2.249075 0.000000 21 H 1.092665 2.250360 3.343885 3.346635 2.717736 22 O 3.530335 3.402596 2.235497 1.219566 2.922206 23 O 2.502346 1.219430 2.234869 3.403250 4.546225 21 22 23 21 H 0.000000 22 O 4.532165 0.000000 23 O 2.925916 4.437952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402754 0.803746 -0.448396 2 6 0 -2.361468 -0.709950 -0.630676 3 6 0 -1.335928 -1.386015 0.216700 4 6 0 -0.887674 -0.817372 1.393665 5 6 0 -0.851815 0.589084 1.488828 6 6 0 -1.304092 1.325302 0.411477 7 1 0 -2.374455 1.304243 -1.456677 8 1 0 -3.363034 -1.150544 -0.371719 9 1 0 -1.223921 -2.471774 0.055598 10 1 0 -0.419017 -1.433023 2.176359 11 1 0 -0.339622 1.069765 2.335551 12 1 0 -1.117580 2.410680 0.362756 13 1 0 -3.375255 1.099703 0.033911 14 1 0 -2.179537 -0.936023 -1.718932 15 6 0 0.262976 0.682683 -1.021896 16 6 0 0.304257 -0.712325 -1.018385 17 6 0 1.505723 -1.107469 -0.228297 18 8 0 2.172331 0.053559 0.207236 19 6 0 1.439319 1.165601 -0.253810 20 1 0 -0.240179 1.330074 -1.740611 21 1 0 -0.101715 -1.383865 -1.778738 22 8 0 1.883430 2.263720 0.036432 23 8 0 2.009620 -2.172146 0.087236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2539208 0.8550296 0.6505806 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4497310953 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511925495704E-01 A.U. after 13 cycles Convg = 0.9615D-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 -0.000549466 -0.002194736 0.001353326 2 6 -0.000121415 -0.001186258 -0.002601393 3 6 -0.003005532 0.010003165 0.004775898 4 6 0.000952075 0.000625353 -0.003057038 5 6 -0.000933302 0.000088179 0.002996214 6 6 -0.000324697 0.008013811 -0.003683009 7 1 0.000835057 0.002275365 0.000536495 8 1 0.000059588 0.000374300 -0.000647475 9 1 -0.000123924 -0.000313199 -0.000117307 10 1 0.000240856 -0.000314285 -0.000234805 11 1 0.000241845 -0.000733256 0.000127891 12 1 -0.000177396 -0.000073761 -0.000000166 13 1 -0.000270624 0.000135576 0.000308897 14 1 0.000646080 0.002378827 0.001608419 15 6 -0.000260334 -0.006866404 0.000393653 16 6 0.000038384 -0.010622746 -0.002918641 17 6 0.000750846 -0.000244260 0.001208335 18 8 0.000230579 0.000609268 0.000440644 19 6 0.001012223 0.000443857 -0.000512853 20 1 -0.000927447 -0.000796583 -0.000337109 21 1 -0.000247302 -0.000695954 0.000681041 22 8 0.001047144 -0.000529780 -0.001777628 23 8 0.000886761 -0.000376480 0.001456612 ------------------------------------------------------------------- Cartesian Forces: Max 0.010622746 RMS 0.002539896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009323192 RMS 0.001292299 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 14 15 16 17 18 DE= -1.12D-04 DEPred=-9.14D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 6.36D-02 DXNew= 3.0382D+00 1.9073D-01 Trust test= 1.22D+00 RLast= 6.36D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00445 0.01071 0.01600 0.01922 0.01965 Eigenvalues --- 0.01987 0.02395 0.02576 0.02920 0.02986 Eigenvalues --- 0.03204 0.03556 0.03824 0.03869 0.04051 Eigenvalues --- 0.04667 0.05169 0.05632 0.06383 0.07018 Eigenvalues --- 0.07148 0.07191 0.09468 0.10316 0.10695 Eigenvalues --- 0.10820 0.11768 0.11826 0.12792 0.14357 Eigenvalues --- 0.15481 0.17479 0.17655 0.20456 0.24491 Eigenvalues --- 0.25677 0.28061 0.30289 0.32072 0.32533 Eigenvalues --- 0.33112 0.34375 0.35296 0.35541 0.36403 Eigenvalues --- 0.36530 0.37752 0.39397 0.40485 0.41917 Eigenvalues --- 0.45477 0.46733 0.49334 0.52435 0.65412 Eigenvalues --- 0.69268 0.78045 0.94710 1.01549 1.23400 Eigenvalues --- 2.204041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-7.98714090D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29139 -0.29139 Iteration 1 RMS(Cart)= 0.00828569 RMS(Int)= 0.00004052 Iteration 2 RMS(Cart)= 0.00004495 RMS(Int)= 0.00001251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001251 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88219 -0.00128 -0.00026 -0.00138 -0.00163 2.88057 R2 2.81465 -0.00081 -0.00038 0.00029 -0.00008 2.81457 R3 2.12788 -0.00181 0.00006 -0.00113 -0.00107 2.12681 R4 2.12623 0.00011 -0.00002 0.00090 0.00089 2.12712 R5 2.81996 -0.00114 0.00001 -0.00106 -0.00105 2.81891 R6 2.12484 0.00004 0.00025 0.00020 0.00045 2.12529 R7 2.12836 -0.00085 -0.00009 -0.00024 -0.00033 2.12803 R8 2.61133 0.00119 0.00033 0.00020 0.00053 2.61186 R9 2.08502 -0.00006 -0.00011 -0.00018 -0.00029 2.08473 R10 4.08352 0.00932 0.00000 0.00000 0.00000 4.08352 R11 2.66476 -0.00222 -0.00028 -0.00055 -0.00083 2.66393 R12 2.07979 0.00001 0.00012 0.00028 0.00040 2.08020 R13 2.60978 0.00012 0.00017 -0.00059 -0.00042 2.60935 R14 2.07899 0.00004 0.00005 0.00018 0.00024 2.07922 R15 2.08317 0.00000 0.00007 -0.00037 -0.00031 2.08286 R16 4.19299 0.00683 0.00000 0.00000 0.00000 4.19299 R17 4.06902 0.00183 0.00155 0.01581 0.01737 4.08639 R18 4.01827 0.00212 0.00162 0.00419 0.00581 4.02408 R19 2.63735 0.00238 0.00089 -0.00032 0.00058 2.63792 R20 2.80734 0.00232 -0.00033 0.00167 0.00135 2.80869 R21 2.06043 0.00155 0.00027 -0.00138 -0.00111 2.05932 R22 2.81810 0.00191 -0.00007 0.00070 0.00062 2.81872 R23 2.06484 0.00123 -0.00041 0.00090 0.00049 2.06533 R24 2.66045 0.00091 0.00010 0.00059 0.00068 2.66113 R25 2.30439 0.00174 0.00019 -0.00006 0.00013 2.30452 R26 2.66345 0.00148 0.00015 -0.00070 -0.00054 2.66290 R27 2.30465 0.00210 0.00015 0.00044 0.00059 2.30523 A1 1.97856 0.00042 -0.00017 0.00272 0.00253 1.98109 A2 1.91074 0.00050 -0.00134 0.00661 0.00529 1.91604 A3 1.91313 -0.00053 0.00086 -0.00338 -0.00253 1.91060 A4 1.92065 -0.00052 0.00058 -0.00276 -0.00222 1.91843 A5 1.87337 0.00010 0.00004 -0.00034 -0.00028 1.87309 A6 1.86361 0.00000 0.00010 -0.00344 -0.00333 1.86027 A7 1.98272 0.00048 0.00085 -0.00014 0.00069 1.98341 A8 1.91479 -0.00051 -0.00036 -0.00231 -0.00266 1.91213 A9 1.89554 0.00045 0.00022 0.00456 0.00478 1.90032 A10 1.87953 -0.00008 -0.00092 0.00148 0.00055 1.88008 A11 1.92488 -0.00054 0.00076 -0.00427 -0.00351 1.92137 A12 1.86268 0.00017 -0.00065 0.00066 0.00001 1.86269 A13 2.11782 -0.00065 -0.00050 -0.00082 -0.00134 2.11648 A14 2.01826 0.00031 0.00040 0.00148 0.00188 2.02014 A15 2.09022 0.00047 0.00048 0.00099 0.00147 2.09169 A16 2.06708 0.00015 0.00013 0.00140 0.00152 2.06860 A17 2.11024 0.00014 0.00020 -0.00002 0.00019 2.11043 A18 2.09337 -0.00031 -0.00026 -0.00199 -0.00225 2.09112 A19 2.06091 0.00065 0.00060 0.00136 0.00195 2.06287 A20 2.09389 -0.00040 -0.00033 -0.00131 -0.00164 2.09225 A21 2.11759 -0.00026 -0.00022 -0.00069 -0.00090 2.11669 A22 2.10048 -0.00058 0.00015 -0.00254 -0.00241 2.09807 A23 2.03092 0.00027 0.00025 0.00094 0.00120 2.03212 A24 2.09896 0.00044 -0.00010 0.00229 0.00219 2.10115 A25 1.71966 0.00145 0.00142 -0.00806 -0.00668 1.71299 A26 1.80010 0.00234 -0.00118 0.00334 0.00216 1.80226 A27 1.87570 -0.00020 0.00033 -0.00144 -0.00114 1.87456 A28 2.22534 -0.00104 0.00003 -0.00053 -0.00056 2.22479 A29 2.10971 0.00134 0.00072 0.00565 0.00636 2.11607 A30 1.86504 0.00035 -0.00037 0.00172 0.00136 1.86640 A31 2.21627 0.00025 -0.00273 0.00342 0.00069 2.21696 A32 2.10037 -0.00023 0.00351 -0.00580 -0.00230 2.09808 A33 1.90378 -0.00074 0.00007 -0.00134 -0.00130 1.90248 A34 2.34809 0.00054 0.00002 0.00128 0.00130 2.34939 A35 2.03121 0.00020 -0.00009 0.00015 0.00006 2.03127 A36 1.87887 0.00134 0.00028 0.00073 0.00099 1.87986 A37 1.90124 -0.00074 -0.00027 0.00047 0.00021 1.90145 A38 2.35195 0.00064 0.00033 -0.00013 0.00020 2.35215 A39 2.02995 0.00011 -0.00004 -0.00037 -0.00041 2.02954 A40 1.94267 0.00072 -0.00274 0.00445 0.00167 1.94434 A41 1.78651 0.00034 -0.00075 -0.00514 -0.00591 1.78060 D1 0.12288 0.00002 0.00260 0.00493 0.00753 0.13041 D2 2.22740 -0.00012 0.00173 0.00507 0.00680 2.23420 D3 -2.02590 0.00005 0.00088 0.00715 0.00803 -2.01787 D4 2.27462 0.00001 0.00222 0.00822 0.01044 2.28506 D5 -1.90404 -0.00013 0.00135 0.00836 0.00970 -1.89433 D6 0.12584 0.00004 0.00050 0.01044 0.01094 0.13678 D7 -1.96981 0.00000 0.00206 0.00594 0.00801 -1.96181 D8 0.13471 -0.00015 0.00119 0.00608 0.00727 0.14198 D9 2.16459 0.00002 0.00034 0.00817 0.00851 2.17310 D10 -0.61934 0.00061 0.00011 0.00021 0.00032 -0.61902 D11 2.86475 0.00011 -0.00081 -0.00242 -0.00323 2.86151 D12 -2.76563 0.00005 0.00155 -0.00828 -0.00673 -2.77236 D13 0.71846 -0.00044 0.00062 -0.01091 -0.01028 0.70817 D14 1.49586 0.00027 0.00110 -0.00257 -0.00147 1.49439 D15 -1.30324 -0.00022 0.00018 -0.00520 -0.00502 -1.30826 D16 -1.48474 -0.00008 0.00215 0.00334 0.00547 -1.47926 D17 0.70086 0.00044 0.00140 0.00949 0.01085 0.71171 D18 2.72870 0.00028 0.00180 0.00576 0.00754 2.73624 D19 0.43524 -0.00057 -0.00278 -0.00553 -0.00830 0.42695 D20 -3.06337 -0.00007 -0.00152 -0.00031 -0.00183 -3.06520 D21 -1.68903 -0.00017 -0.00221 -0.00355 -0.00576 -1.69479 D22 1.09554 0.00032 -0.00096 0.00166 0.00071 1.09625 D23 2.56786 -0.00004 -0.00132 -0.00288 -0.00421 2.56365 D24 -0.93076 0.00045 -0.00007 0.00233 0.00226 -0.92849 D25 1.75199 -0.00068 0.00134 -0.00133 -0.00001 1.75198 D26 -0.43121 -0.00123 -0.00039 -0.00142 -0.00181 -0.43302 D27 -2.46802 -0.00096 0.00068 -0.00132 -0.00065 -2.46866 D28 -0.54110 0.00054 -0.00014 0.00077 0.00064 -0.54047 D29 2.76981 0.00063 -0.00058 0.00505 0.00448 2.77429 D30 2.97192 0.00007 -0.00141 -0.00473 -0.00614 2.96578 D31 -0.00035 0.00016 -0.00186 -0.00045 -0.00230 -0.00266 D32 0.03191 0.00007 0.00331 0.00394 0.00725 0.03917 D33 -2.95446 0.00015 0.00290 0.00855 0.01146 -2.94301 D34 3.00587 0.00002 0.00380 -0.00011 0.00370 3.00957 D35 0.01949 0.00010 0.00339 0.00451 0.00790 0.02739 D36 0.56066 -0.00068 -0.00310 -0.00530 -0.00840 0.55226 D37 -2.93677 -0.00021 -0.00207 -0.00288 -0.00495 -2.94172 D38 -2.73836 -0.00078 -0.00270 -0.01004 -0.01273 -2.75108 D39 0.04739 -0.00031 -0.00167 -0.00762 -0.00928 0.03812 D40 0.23298 0.00006 -0.00466 -0.00993 -0.01459 0.21839 D41 -0.60136 0.00085 -0.00116 0.00070 -0.00045 -0.60181 D42 0.01197 -0.00015 -0.00137 -0.00377 -0.00514 0.00684 D43 -2.65401 -0.00092 -0.00341 -0.00057 -0.00397 -2.65798 D44 2.75010 0.00047 0.00164 0.00727 0.00890 2.75900 D45 0.08412 -0.00030 -0.00040 0.01047 0.01007 0.09418 D46 -0.00371 0.00004 0.00030 -0.00114 -0.00084 -0.00455 D47 3.12710 -0.00013 0.00220 -0.00402 -0.00181 3.12529 D48 -2.77393 0.00009 -0.00228 -0.00974 -0.01205 -2.78597 D49 0.35689 -0.00008 -0.00039 -0.01261 -0.01302 0.34387 D50 1.29085 -0.00084 0.00472 0.00049 0.00521 1.29606 D51 -2.30228 -0.00054 0.00798 0.01117 0.01919 -2.28309 D52 -0.01656 0.00022 0.00202 0.00754 0.00954 -0.00702 D53 -3.14116 -0.00025 0.00233 0.00122 0.00355 -3.13761 D54 2.68738 0.00108 0.00194 0.00742 0.00935 2.69673 D55 -0.43722 0.00060 0.00226 0.00110 0.00336 -0.43386 D56 -1.07950 0.00036 -0.00017 -0.00394 -0.00408 -1.08358 D57 2.59466 -0.00067 -0.00123 -0.00258 -0.00378 2.59088 D58 0.01417 -0.00019 -0.00181 -0.00823 -0.01003 0.00414 D59 -3.14095 0.00019 -0.00206 -0.00318 -0.00525 3.13699 D60 -0.00673 0.00009 0.00096 0.00586 0.00683 0.00010 D61 -3.13978 0.00022 -0.00054 0.00814 0.00759 -3.13219 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.050680 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-6.873870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.655142 3.427109 -0.119882 2 6 0 -5.789755 3.280096 1.391358 3 6 0 -4.487714 3.079987 2.091236 4 6 0 -3.300179 3.518081 1.536133 5 6 0 -3.181584 3.540590 0.131621 6 6 0 -4.277040 3.167463 -0.621628 7 1 0 -6.385987 2.744064 -0.635608 8 1 0 -6.269465 4.203434 1.818183 9 1 0 -4.550785 2.894506 3.176894 10 1 0 -2.411619 3.688428 2.163178 11 1 0 -2.197350 3.702496 -0.332795 12 1 0 -4.174585 2.989541 -1.704539 13 1 0 -5.929052 4.476665 -0.420598 14 1 0 -6.484173 2.421891 1.613567 15 6 0 -4.322221 1.048159 0.033913 16 6 0 -4.309571 1.030571 1.429674 17 6 0 -2.924455 0.667154 1.847119 18 8 0 -2.137086 0.465133 0.697211 19 6 0 -2.955922 0.688612 -0.427627 20 1 0 -5.185910 0.945249 -0.622591 21 1 0 -5.154541 0.829150 2.092956 22 8 0 -2.427584 0.544251 -1.517635 23 8 0 -2.367312 0.508124 2.920188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524330 0.000000 3 C 2.524366 1.491705 0.000000 4 C 2.880366 2.505112 1.382138 0.000000 5 C 2.488900 2.908153 2.399630 1.409690 0.000000 6 C 1.489405 2.520537 2.722438 2.394394 1.380809 7 H 1.125460 2.179774 3.339455 3.851983 3.389881 8 H 2.176274 1.124657 2.123988 3.060379 3.580344 9 H 3.517386 2.207231 1.103193 2.155217 3.400856 10 H 3.975059 3.489161 2.164613 1.100792 2.177596 11 H 3.475269 4.007057 3.392523 2.177874 1.100278 12 H 2.212386 3.503966 3.809743 3.397925 2.158979 13 H 1.125622 2.175860 3.215195 3.414477 2.954618 14 H 2.168549 1.126104 2.155715 3.368301 3.788767 15 C 2.731251 2.996307 2.896254 3.066227 2.742774 16 C 3.155167 2.693098 2.160903 2.686617 3.042612 17 C 4.352367 3.904502 2.885331 2.892346 3.356439 18 O 4.670938 4.663459 3.782356 3.372991 3.296863 19 C 3.857442 4.249130 3.796015 3.461323 2.915040 20 H 2.575368 3.141994 3.522703 3.851692 3.364811 21 H 3.449151 2.627332 2.347536 3.313466 3.884752 22 O 4.547715 5.220277 4.868064 4.350930 3.502372 23 O 5.345309 4.662003 3.434785 3.441757 4.199404 6 7 8 9 10 6 C 0.000000 7 H 2.151074 0.000000 8 H 3.315972 2.857346 0.000000 9 H 3.818142 4.233884 2.552107 0.000000 10 H 3.392101 4.951831 3.907330 2.496791 0.000000 11 H 2.166748 4.307548 4.632469 4.302258 2.505193 12 H 1.102202 2.468435 4.274532 4.896830 4.307636 13 H 2.117444 1.804695 2.280938 4.164709 4.435037 14 H 3.228531 2.274253 1.806063 2.530879 4.300220 15 C 2.218833 2.753812 4.114746 3.652337 3.892966 16 C 2.962297 3.393074 3.749558 2.566168 3.347305 17 C 3.765069 4.739166 4.867772 3.061756 3.080745 18 O 3.690708 5.002309 5.684015 4.228075 3.551627 19 C 2.815615 4.004183 5.327025 4.516872 4.000929 20 H 2.400891 2.162426 4.212746 4.317299 4.793978 21 H 3.688723 3.553648 3.564316 2.409385 3.962830 22 O 3.332350 4.613687 6.267165 5.663063 4.840919 23 O 4.823236 5.813163 5.486031 3.244730 3.269459 11 12 13 14 15 11 H 0.000000 12 H 2.509870 0.000000 13 H 3.812171 2.634046 0.000000 14 H 4.879050 4.082432 2.944161 0.000000 15 C 3.419803 2.610168 3.813546 3.009399 0.000000 16 C 3.834965 3.698523 4.233413 2.588143 1.395928 17 C 3.807100 4.423865 5.355607 3.975581 2.320912 18 O 3.397803 4.036390 5.632131 4.854459 2.356841 19 C 3.109327 2.899985 4.815485 4.429366 1.486293 20 H 4.076504 2.524385 3.614409 2.977643 1.089746 21 H 4.783865 4.477563 4.496908 2.129450 2.231676 22 O 3.381030 3.011045 5.378443 5.457644 2.500175 23 O 4.562324 5.550835 6.292549 4.724226 3.527590 16 17 18 19 20 16 C 0.000000 17 C 1.491603 0.000000 18 O 2.361337 1.408208 0.000000 19 C 2.323546 2.275065 1.409148 0.000000 20 H 2.233168 3.360206 3.356742 2.253158 0.000000 21 H 1.092926 2.249436 3.344495 3.347688 2.718208 22 O 3.530582 3.403462 2.235217 1.219876 2.927502 23 O 2.503389 1.219498 2.235280 3.403954 4.548281 21 22 23 21 H 0.000000 22 O 4.533633 0.000000 23 O 2.925067 4.438379 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402975 0.804265 -0.435607 2 6 0 -2.362687 -0.707910 -0.623447 3 6 0 -1.335103 -1.387957 0.217262 4 6 0 -0.876287 -0.818345 1.390009 5 6 0 -0.833106 0.587574 1.483554 6 6 0 -1.296736 1.327119 0.413622 7 1 0 -2.389255 1.313250 -1.439302 8 1 0 -3.364490 -1.146666 -0.361268 9 1 0 -1.224247 -2.473363 0.054045 10 1 0 -0.401491 -1.433539 2.169655 11 1 0 -0.303102 1.065130 2.321199 12 1 0 -1.110698 2.412354 0.363594 13 1 0 -3.371350 1.095212 0.058988 14 1 0 -2.184144 -0.935281 -1.711811 15 6 0 0.260002 0.682746 -1.030181 16 6 0 0.300635 -0.712572 -1.022786 17 6 0 1.501392 -1.108126 -0.231206 18 8 0 2.161587 0.054037 0.212156 19 6 0 1.433294 1.165783 -0.256148 20 1 0 -0.248807 1.327378 -1.746498 21 1 0 -0.104280 -1.386757 -1.781737 22 8 0 1.878494 2.264026 0.033262 23 8 0 2.006330 -2.172211 0.084920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543827 0.8590027 0.6524788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7531032698 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512909674314E-01 A.U. after 14 cycles Convg = 0.2214D-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 -0.000782504 -0.001572274 0.000302751 2 6 -0.000443788 -0.001161435 -0.002045296 3 6 -0.002066142 0.010361522 0.004049685 4 6 0.000960410 0.000348945 -0.002024445 5 6 -0.000681133 0.000323259 0.002091618 6 6 -0.000339446 0.008278462 -0.002870168 7 1 0.000511113 0.001759668 0.000908734 8 1 0.000053144 0.000266150 -0.000503879 9 1 -0.000131855 -0.000142952 -0.000093018 10 1 0.000104378 -0.000316881 -0.000142816 11 1 0.000203474 -0.000421802 0.000075655 12 1 -0.000119475 -0.000107477 0.000013045 13 1 -0.000122329 0.000111170 0.000275084 14 1 0.000352577 0.002332333 0.001159230 15 6 0.000857691 -0.006566674 0.001609686 16 6 -0.000098475 -0.011781348 -0.002829670 17 6 0.000818009 0.000512085 0.000547741 18 8 0.000218360 0.000122663 0.000731358 19 6 0.000471853 0.000136276 -0.000919999 20 1 -0.000929496 -0.001074045 -0.000644394 21 1 -0.000254396 -0.000575458 0.000438029 22 8 0.000755068 -0.000346034 -0.001308783 23 8 0.000662964 -0.000486154 0.001179853 ------------------------------------------------------------------- Cartesian Forces: Max 0.011781348 RMS 0.002523888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009963788 RMS 0.001286817 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 14 15 16 17 18 19 DE= -9.84D-05 DEPred=-6.87D-05 R= 1.43D+00 SS= 1.41D+00 RLast= 6.41D-02 DXNew= 3.0382D+00 1.9235D-01 Trust test= 1.43D+00 RLast= 6.41D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00490 0.01079 0.01526 0.01708 0.01963 Eigenvalues --- 0.02193 0.02316 0.02542 0.02905 0.02980 Eigenvalues --- 0.03326 0.03491 0.03557 0.03850 0.04048 Eigenvalues --- 0.04650 0.05165 0.05868 0.06180 0.07019 Eigenvalues --- 0.07163 0.07424 0.09578 0.10080 0.10696 Eigenvalues --- 0.10811 0.11748 0.11826 0.12711 0.14355 Eigenvalues --- 0.15513 0.16803 0.17489 0.19737 0.25215 Eigenvalues --- 0.26319 0.28027 0.30219 0.31921 0.32552 Eigenvalues --- 0.33159 0.34290 0.35297 0.35540 0.36352 Eigenvalues --- 0.36535 0.37842 0.39344 0.40491 0.41493 Eigenvalues --- 0.44707 0.45751 0.49727 0.52388 0.61291 Eigenvalues --- 0.69283 0.77685 0.92075 1.00319 1.23354 Eigenvalues --- 1.953771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-6.56235139D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67944 -0.52980 -0.14964 Iteration 1 RMS(Cart)= 0.00970393 RMS(Int)= 0.00004754 Iteration 2 RMS(Cart)= 0.00005239 RMS(Int)= 0.00001381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001381 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88057 -0.00114 -0.00124 0.00011 -0.00113 2.87944 R2 2.81457 -0.00070 -0.00025 0.00003 -0.00022 2.81435 R3 2.12681 -0.00157 -0.00069 -0.00190 -0.00259 2.12422 R4 2.12712 0.00006 0.00059 0.00027 0.00087 2.12798 R5 2.81891 -0.00056 -0.00071 0.00058 -0.00012 2.81879 R6 2.12529 0.00000 0.00043 0.00032 0.00076 2.12605 R7 2.12803 -0.00076 -0.00027 -0.00220 -0.00248 2.12554 R8 2.61186 0.00075 0.00053 0.00008 0.00061 2.61248 R9 2.08473 -0.00006 -0.00025 0.00006 -0.00019 2.08454 R10 4.08352 0.00996 0.00000 0.00000 0.00000 4.08352 R11 2.66393 -0.00172 -0.00071 0.00016 -0.00055 2.66338 R12 2.08020 -0.00005 0.00034 -0.00006 0.00028 2.08047 R13 2.60935 0.00019 -0.00020 -0.00048 -0.00069 2.60866 R14 2.07922 0.00009 0.00019 -0.00003 0.00016 2.07938 R15 2.08286 -0.00001 -0.00017 0.00026 0.00009 2.08295 R16 4.19299 0.00761 0.00000 0.00000 0.00000 4.19299 R17 4.08639 0.00164 0.01260 0.01445 0.02706 4.11345 R18 4.02408 0.00201 0.00478 0.01719 0.02195 4.04603 R19 2.63792 0.00167 0.00085 -0.00103 -0.00017 2.63775 R20 2.80869 0.00161 0.00074 0.00015 0.00091 2.80960 R21 2.05932 0.00175 -0.00062 0.00177 0.00115 2.06047 R22 2.81872 0.00153 0.00038 0.00048 0.00085 2.81958 R23 2.06533 0.00094 0.00013 0.00031 0.00042 2.06576 R24 2.66113 0.00067 0.00051 -0.00063 -0.00013 2.66099 R25 2.30452 0.00140 0.00018 -0.00011 0.00007 2.30459 R26 2.66290 0.00144 -0.00029 0.00039 0.00010 2.66300 R27 2.30523 0.00154 0.00047 -0.00034 0.00013 2.30536 A1 1.98109 0.00012 0.00163 -0.00034 0.00129 1.98238 A2 1.91604 0.00027 0.00291 -0.00275 0.00015 1.91619 A3 1.91060 -0.00029 -0.00128 -0.00174 -0.00302 1.90757 A4 1.91843 -0.00017 -0.00121 0.00418 0.00295 1.92138 A5 1.87309 0.00003 -0.00017 -0.00138 -0.00155 1.87154 A6 1.86027 0.00003 -0.00221 0.00222 0.00001 1.86028 A7 1.98341 0.00024 0.00091 -0.00065 0.00023 1.98365 A8 1.91213 -0.00031 -0.00199 -0.00152 -0.00351 1.90862 A9 1.90032 0.00021 0.00336 -0.00036 0.00301 1.90332 A10 1.88008 -0.00008 -0.00010 -0.00099 -0.00108 1.87900 A11 1.92137 -0.00012 -0.00200 0.00306 0.00106 1.92242 A12 1.86269 0.00004 -0.00033 0.00052 0.00019 1.86288 A13 2.11648 -0.00018 -0.00117 0.00134 0.00015 2.11663 A14 2.02014 0.00005 0.00148 -0.00041 0.00107 2.02121 A15 2.09169 0.00021 0.00125 -0.00018 0.00106 2.09275 A16 2.06860 -0.00011 0.00110 -0.00049 0.00060 2.06920 A17 2.11043 0.00014 0.00023 -0.00040 -0.00017 2.11025 A18 2.09112 -0.00003 -0.00167 0.00062 -0.00104 2.09008 A19 2.06287 0.00035 0.00164 -0.00084 0.00077 2.06364 A20 2.09225 -0.00025 -0.00128 0.00042 -0.00086 2.09139 A21 2.11669 -0.00012 -0.00072 -0.00035 -0.00108 2.11561 A22 2.09807 -0.00011 -0.00156 0.00290 0.00132 2.09939 A23 2.03212 0.00003 0.00094 -0.00108 -0.00014 2.03198 A24 2.10115 0.00016 0.00144 -0.00064 0.00080 2.10195 A25 1.71299 0.00140 -0.00381 -0.00299 -0.00684 1.70615 A26 1.80226 0.00249 0.00086 -0.00780 -0.00693 1.79533 A27 1.87456 0.00023 -0.00061 0.00063 -0.00001 1.87455 A28 2.22479 -0.00116 -0.00036 0.00066 0.00023 2.22502 A29 2.11607 0.00090 0.00469 -0.00107 0.00359 2.11966 A30 1.86640 0.00002 0.00073 -0.00003 0.00070 1.86710 A31 2.21696 0.00020 -0.00093 0.00270 0.00177 2.21873 A32 2.09808 0.00014 0.00024 0.00059 0.00081 2.09889 A33 1.90248 -0.00043 -0.00085 -0.00034 -0.00122 1.90126 A34 2.34939 0.00034 0.00089 0.00035 0.00125 2.35064 A35 2.03127 0.00009 0.00000 -0.00005 -0.00005 2.03123 A36 1.87986 0.00099 0.00082 0.00062 0.00141 1.88127 A37 1.90145 -0.00081 0.00000 -0.00088 -0.00088 1.90057 A38 2.35215 0.00057 0.00031 0.00122 0.00153 2.35368 A39 2.02954 0.00024 -0.00030 -0.00036 -0.00067 2.02887 A40 1.94434 0.00096 -0.00027 -0.00128 -0.00158 1.94276 A41 1.78060 0.00042 -0.00440 0.00538 0.00098 1.78158 D1 0.13041 -0.00001 0.00645 -0.00534 0.00111 0.13152 D2 2.23420 -0.00017 0.00551 -0.00814 -0.00263 2.23157 D3 -2.01787 -0.00018 0.00591 -0.00857 -0.00267 -2.02054 D4 2.28506 0.00006 0.00823 -0.00222 0.00601 2.29108 D5 -1.89433 -0.00010 0.00729 -0.00502 0.00227 -1.89207 D6 0.13678 -0.00011 0.00769 -0.00545 0.00223 0.13901 D7 -1.96181 0.00008 0.00650 -0.00213 0.00436 -1.95744 D8 0.14198 -0.00008 0.00555 -0.00493 0.00062 0.14260 D9 2.17310 -0.00009 0.00596 -0.00536 0.00058 2.17368 D10 -0.61902 0.00034 0.00027 0.00480 0.00509 -0.61393 D11 2.86151 0.00006 -0.00261 0.00123 -0.00138 2.86013 D12 -2.77236 0.00003 -0.00378 0.00548 0.00171 -2.77066 D13 0.70817 -0.00025 -0.00667 0.00190 -0.00476 0.70341 D14 1.49439 0.00007 -0.00043 0.00144 0.00102 1.49541 D15 -1.30826 -0.00022 -0.00332 -0.00214 -0.00545 -1.31371 D16 -1.47926 0.00004 0.00482 -0.00836 -0.00355 -1.48281 D17 0.71171 0.00026 0.00809 -0.00780 0.00027 0.71199 D18 2.73624 0.00023 0.00605 -0.00609 -0.00004 2.73620 D19 0.42695 -0.00034 -0.00706 0.00285 -0.00421 0.42274 D20 -3.06520 -0.00003 -0.00202 0.00513 0.00312 -3.06208 D21 -1.69479 -0.00005 -0.00505 0.00590 0.00086 -1.69394 D22 1.09625 0.00026 -0.00001 0.00819 0.00818 1.10443 D23 2.56365 0.00002 -0.00354 0.00421 0.00068 2.56433 D24 -0.92849 0.00032 0.00150 0.00650 0.00801 -0.92049 D25 1.75198 -0.00056 0.00068 -0.00150 -0.00082 1.75117 D26 -0.43302 -0.00093 -0.00143 -0.00250 -0.00391 -0.43693 D27 -2.46866 -0.00079 -0.00009 -0.00320 -0.00328 -2.47195 D28 -0.54047 0.00042 0.00036 0.00036 0.00073 -0.53974 D29 2.77429 0.00045 0.00274 0.00207 0.00482 2.77911 D30 2.96578 0.00014 -0.00490 -0.00200 -0.00689 2.95889 D31 -0.00266 0.00017 -0.00252 -0.00028 -0.00279 -0.00545 D32 0.03917 -0.00005 0.00663 -0.00074 0.00589 0.04506 D33 -2.94301 0.00008 0.00927 0.00463 0.01390 -2.92911 D34 3.00957 -0.00006 0.00446 -0.00253 0.00194 3.01150 D35 0.02739 0.00006 0.00711 0.00283 0.00994 0.03733 D36 0.55226 -0.00032 -0.00730 -0.00177 -0.00907 0.54319 D37 -2.94172 -0.00005 -0.00443 0.00190 -0.00252 -2.94424 D38 -2.75108 -0.00046 -0.01003 -0.00714 -0.01717 -2.76826 D39 0.03812 -0.00019 -0.00716 -0.00347 -0.01062 0.02750 D40 0.21839 0.00043 -0.01231 0.01170 -0.00061 0.21778 D41 -0.60181 0.00087 -0.00090 0.00257 0.00168 -0.60013 D42 0.00684 0.00010 -0.00419 0.00109 -0.00310 0.00374 D43 -2.65798 -0.00071 -0.00445 -0.00605 -0.01048 -2.66846 D44 2.75900 0.00028 0.00689 0.00145 0.00832 2.76732 D45 0.09418 -0.00053 0.00664 -0.00569 0.00094 0.09512 D46 -0.00455 -0.00008 -0.00041 -0.00236 -0.00277 -0.00732 D47 3.12529 -0.00024 -0.00010 -0.00519 -0.00527 3.12002 D48 -2.78597 0.00030 -0.00936 -0.00312 -0.01252 -2.79850 D49 0.34387 0.00014 -0.00905 -0.00595 -0.01502 0.32884 D50 1.29606 -0.00074 0.00596 -0.00696 -0.00101 1.29505 D51 -2.28309 -0.00076 0.01713 -0.00616 0.01101 -2.27208 D52 -0.00702 -0.00008 0.00752 0.00052 0.00802 0.00100 D53 -3.13761 -0.00012 0.00361 0.00542 0.00903 -3.12858 D54 2.69673 0.00069 0.00735 0.00778 0.01511 2.71185 D55 -0.43386 0.00065 0.00344 0.01268 0.01612 -0.41774 D56 -1.08358 0.00045 -0.00286 0.00142 -0.00142 -1.08500 D57 2.59088 -0.00043 -0.00320 -0.00653 -0.00970 2.58118 D58 0.00414 0.00003 -0.00774 -0.00199 -0.00972 -0.00558 D59 3.13699 0.00007 -0.00462 -0.00588 -0.01051 3.12649 D60 0.00010 0.00003 0.00513 0.00266 0.00780 0.00789 D61 -3.13219 0.00015 0.00488 0.00489 0.00976 -3.12243 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.062148 0.001800 NO RMS Displacement 0.009713 0.001200 NO Predicted change in Energy=-7.332818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.657019 3.428482 -0.119458 2 6 0 -5.792849 3.281467 1.391070 3 6 0 -4.491969 3.077769 2.091931 4 6 0 -3.301910 3.508516 1.535674 5 6 0 -3.182227 3.526823 0.131484 6 6 0 -4.280342 3.164281 -0.622391 7 1 0 -6.392729 2.753016 -0.635263 8 1 0 -6.267198 4.209444 1.814871 9 1 0 -4.555421 2.889074 3.176911 10 1 0 -2.411517 3.672486 2.162075 11 1 0 -2.194417 3.669609 -0.331810 12 1 0 -4.179676 2.985388 -1.705360 13 1 0 -5.924311 4.481309 -0.416387 14 1 0 -6.491536 2.429090 1.615661 15 6 0 -4.321999 1.044878 0.033055 16 6 0 -4.308822 1.029318 1.428746 17 6 0 -2.920580 0.677582 1.847425 18 8 0 -2.129938 0.490828 0.697269 19 6 0 -2.951439 0.699835 -0.428475 20 1 0 -5.186299 0.941219 -0.623540 21 1 0 -5.152439 0.828502 2.094300 22 8 0 -2.421225 0.555061 -1.517593 23 8 0 -2.363171 0.516778 2.920133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523732 0.000000 3 C 2.524002 1.491640 0.000000 4 C 2.879653 2.505442 1.382463 0.000000 5 C 2.489425 2.908970 2.400089 1.409400 0.000000 6 C 1.489289 2.521000 2.723934 2.394383 1.380442 7 H 1.124090 2.178335 3.340051 3.851870 3.390280 8 H 2.173442 1.125057 2.123414 3.059768 3.580057 9 H 3.517176 2.207811 1.103092 2.156074 3.401031 10 H 3.974697 3.490093 2.164922 1.100938 2.176812 11 H 3.477477 4.008451 3.391687 2.177151 1.100362 12 H 2.212229 3.503979 3.811231 3.398298 2.159178 13 H 1.126080 2.173431 3.211416 3.410843 2.954696 14 H 2.169295 1.124790 2.155432 3.368274 3.789370 15 C 2.736258 3.001656 2.898363 3.060712 2.732914 16 C 3.157619 2.697393 2.160904 2.678008 3.031441 17 C 4.350193 3.903641 2.879227 2.873463 3.336329 18 O 4.662311 4.656817 3.770482 3.344081 3.262620 19 C 3.855019 4.248433 3.792130 3.445199 2.891138 20 H 2.581114 3.146954 3.524304 3.847614 3.357337 21 H 3.451843 2.630912 2.344233 3.304390 3.874960 22 O 4.547712 5.221251 4.866282 4.338311 3.482808 23 O 5.344770 4.663071 3.431672 3.427602 4.184231 6 7 8 9 10 6 C 0.000000 7 H 2.152087 0.000000 8 H 3.313639 2.853085 0.000000 9 H 3.819176 4.234015 2.555134 0.000000 10 H 3.391759 4.951825 3.908344 2.497989 0.000000 11 H 2.165843 4.307905 4.635429 4.300546 2.503318 12 H 1.102251 2.469151 4.271777 4.897655 4.307614 13 H 2.116514 1.803973 2.273762 4.161834 4.431973 14 H 3.230907 2.276258 1.805456 2.529353 4.300135 15 C 2.218832 2.766280 4.119847 3.652310 3.884197 16 C 2.960750 3.402048 3.754667 2.564289 3.335247 17 C 3.759338 4.746260 4.865692 3.054658 3.054112 18 O 3.676016 5.006447 5.673980 4.217010 3.513956 19 C 2.806614 4.012579 5.323928 4.512685 3.979839 20 H 2.400576 2.176744 4.218469 4.316893 4.787366 21 H 3.687388 3.562665 3.570929 2.403004 3.950378 22 O 3.326520 4.624105 6.265088 5.660457 4.822695 23 O 4.820197 5.820561 5.486238 3.240321 3.245840 11 12 13 14 15 11 H 0.000000 12 H 2.509192 0.000000 13 H 3.818130 2.634954 0.000000 14 H 4.878192 4.084525 2.943224 0.000000 15 C 3.398374 2.609200 3.818175 3.021187 0.000000 16 C 3.813318 3.696688 4.234449 2.599719 1.395840 17 C 3.772082 4.419680 5.349354 3.984121 2.321814 18 O 3.341827 4.024534 5.617956 4.860436 2.356540 19 C 3.066265 2.891843 4.810162 4.438592 1.486775 20 H 4.059627 2.522350 3.622127 2.988548 1.090356 21 H 4.765269 4.476141 4.499148 2.141064 2.232751 22 O 3.340349 3.005644 5.375843 5.467787 2.501474 23 O 4.532543 5.548775 6.287415 4.733073 3.528614 16 17 18 19 20 16 C 0.000000 17 C 1.492055 0.000000 18 O 2.360628 1.408137 0.000000 19 C 2.323859 2.276218 1.409200 0.000000 20 H 2.233742 3.362834 3.359870 2.256306 0.000000 21 H 1.093151 2.250538 3.346824 3.350425 2.720387 22 O 3.531127 3.404073 2.234857 1.219945 2.931566 23 O 2.504495 1.219535 2.235217 3.404812 4.550584 21 22 23 21 H 0.000000 22 O 4.536526 0.000000 23 O 2.925609 4.438271 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406384 0.804072 -0.423410 2 6 0 -2.368650 -0.707574 -0.611193 3 6 0 -1.333816 -1.388251 0.219944 4 6 0 -0.859903 -0.816608 1.386064 5 6 0 -0.811813 0.589087 1.476158 6 6 0 -1.291955 1.328449 0.413883 7 1 0 -2.408069 1.312210 -1.426092 8 1 0 -3.368691 -1.142716 -0.334929 9 1 0 -1.222276 -2.473136 0.054426 10 1 0 -0.374177 -1.430620 2.160095 11 1 0 -0.259523 1.066173 2.299664 12 1 0 -1.106397 2.413619 0.359757 13 1 0 -3.369273 1.092024 0.084511 14 1 0 -2.204581 -0.938356 -1.699757 15 6 0 0.257376 0.682554 -1.037190 16 6 0 0.296470 -0.712702 -1.027177 17 6 0 1.495820 -1.109241 -0.233110 18 8 0 2.150216 0.053294 0.217588 19 6 0 1.428078 1.165827 -0.258471 20 1 0 -0.255847 1.326853 -1.751583 21 1 0 -0.113208 -1.389628 -1.781441 22 8 0 1.877118 2.263302 0.028193 23 8 0 2.004004 -2.172858 0.079513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560631 0.8623669 0.6538876 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0561937067 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513876750840E-01 A.U. after 14 cycles Convg = 0.2509D-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 -0.000355080 -0.000628399 0.000209032 2 6 0.000122888 -0.000329893 -0.001513311 3 6 -0.001421895 0.010848270 0.003555245 4 6 0.000552283 0.000197030 -0.000877156 5 6 -0.000742889 0.000435976 0.001295923 6 6 -0.000413155 0.008299463 -0.002920775 7 1 0.000278729 0.001113714 0.000462236 8 1 0.000013071 0.000094160 -0.000290093 9 1 -0.000143157 0.000121716 -0.000040171 10 1 0.000010359 -0.000288317 -0.000104424 11 1 0.000163321 0.000030845 0.000046609 12 1 -0.000087232 -0.000045063 0.000037893 13 1 -0.000146668 -0.000014562 0.000098744 14 1 0.000088405 0.001647637 0.001160664 15 6 0.000807529 -0.006707497 0.001940645 16 6 -0.000170802 -0.012474087 -0.002887506 17 6 0.000424277 0.000598804 0.000044805 18 8 0.000493994 -0.000304583 0.000713408 19 6 0.000006376 -0.000182172 -0.000589826 20 1 -0.000434128 -0.001169179 -0.000379747 21 1 -0.000161413 -0.000759706 0.000152532 22 8 0.000581667 -0.000137622 -0.001203898 23 8 0.000533521 -0.000346536 0.001089170 ------------------------------------------------------------------- Cartesian Forces: Max 0.012474087 RMS 0.002534430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011059327 RMS 0.001352851 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 14 15 16 17 18 19 20 DE= -9.67D-05 DEPred=-7.33D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 6.71D-02 DXNew= 3.0382D+00 2.0140D-01 Trust test= 1.32D+00 RLast= 6.71D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00492 0.01077 0.01290 0.01760 0.01994 Eigenvalues --- 0.02187 0.02259 0.02518 0.02883 0.03043 Eigenvalues --- 0.03285 0.03492 0.03681 0.03931 0.04063 Eigenvalues --- 0.04630 0.05250 0.05848 0.06598 0.07018 Eigenvalues --- 0.07160 0.07603 0.09549 0.09837 0.10717 Eigenvalues --- 0.10826 0.11726 0.11820 0.12650 0.14352 Eigenvalues --- 0.15643 0.16057 0.17545 0.19548 0.24463 Eigenvalues --- 0.26446 0.28084 0.30191 0.31758 0.32622 Eigenvalues --- 0.33187 0.34270 0.35247 0.35428 0.36197 Eigenvalues --- 0.36531 0.36816 0.38453 0.40509 0.41314 Eigenvalues --- 0.43618 0.45664 0.49457 0.52514 0.59133 Eigenvalues --- 0.70216 0.77794 0.90513 0.99494 1.23203 Eigenvalues --- 1.850661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-4.55630152D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85340 -0.93732 -0.21123 0.29516 Iteration 1 RMS(Cart)= 0.00943415 RMS(Int)= 0.00004580 Iteration 2 RMS(Cart)= 0.00005001 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87944 -0.00065 -0.00057 -0.00013 -0.00070 2.87874 R2 2.81435 -0.00075 0.00021 -0.00002 0.00018 2.81453 R3 2.12422 -0.00094 -0.00218 0.00089 -0.00130 2.12292 R4 2.12798 0.00000 0.00068 -0.00046 0.00022 2.12820 R5 2.81879 -0.00047 -0.00003 -0.00025 -0.00027 2.81852 R6 2.12605 -0.00004 0.00035 0.00011 0.00046 2.12651 R7 2.12554 -0.00006 -0.00200 0.00067 -0.00134 2.12421 R8 2.61248 0.00005 0.00014 0.00046 0.00062 2.61309 R9 2.08454 -0.00005 -0.00003 -0.00001 -0.00004 2.08450 R10 4.08352 0.01106 0.00000 0.00000 0.00000 4.08352 R11 2.66338 -0.00107 -0.00012 -0.00035 -0.00046 2.66292 R12 2.08047 -0.00009 0.00008 -0.00002 0.00006 2.08053 R13 2.60866 0.00018 -0.00072 0.00025 -0.00048 2.60818 R14 2.07938 0.00013 0.00006 0.00023 0.00029 2.07967 R15 2.08295 -0.00004 0.00004 -0.00029 -0.00025 2.08270 R16 4.19299 0.00861 0.00000 0.00000 0.00000 4.19299 R17 4.11345 0.00127 0.02006 0.01505 0.03512 4.14857 R18 4.04603 0.00161 0.01660 0.01666 0.03324 4.07926 R19 2.63775 0.00126 -0.00110 -0.00030 -0.00140 2.63636 R20 2.80960 0.00111 0.00100 -0.00011 0.00089 2.81049 R21 2.06047 0.00116 0.00081 0.00081 0.00162 2.06210 R22 2.81958 0.00111 0.00075 0.00003 0.00079 2.82037 R23 2.06576 0.00051 0.00073 -0.00053 0.00019 2.06595 R24 2.66099 0.00066 -0.00027 0.00010 -0.00018 2.66082 R25 2.30459 0.00125 -0.00014 0.00014 0.00000 2.30459 R26 2.66300 0.00135 -0.00003 0.00042 0.00039 2.66339 R27 2.30536 0.00134 -0.00009 0.00006 -0.00003 2.30534 A1 1.98238 0.00005 0.00106 0.00061 0.00169 1.98407 A2 1.91619 0.00032 0.00105 -0.00117 -0.00013 1.91606 A3 1.90757 -0.00006 -0.00324 0.00150 -0.00175 1.90582 A4 1.92138 -0.00020 0.00212 -0.00376 -0.00165 1.91973 A5 1.87154 -0.00006 -0.00134 0.00222 0.00088 1.87242 A6 1.86028 -0.00008 0.00019 0.00074 0.00094 1.86123 A7 1.98365 0.00015 -0.00072 -0.00058 -0.00130 1.98234 A8 1.90862 -0.00005 -0.00241 0.00079 -0.00165 1.90697 A9 1.90332 -0.00003 0.00194 0.00108 0.00306 1.90638 A10 1.87900 -0.00016 -0.00004 -0.00017 -0.00019 1.87881 A11 1.92242 0.00017 0.00043 0.00062 0.00103 1.92345 A12 1.86288 -0.00010 0.00082 -0.00184 -0.00103 1.86184 A13 2.11663 -0.00008 0.00075 -0.00199 -0.00123 2.11541 A14 2.02121 -0.00005 0.00035 -0.00001 0.00034 2.02155 A15 2.09275 0.00012 0.00029 0.00039 0.00067 2.09342 A16 2.06920 -0.00018 0.00026 -0.00073 -0.00046 2.06874 A17 2.11025 0.00012 -0.00037 0.00039 0.00000 2.11025 A18 2.09008 0.00006 -0.00043 -0.00019 -0.00065 2.08943 A19 2.06364 0.00033 -0.00012 0.00065 0.00054 2.06417 A20 2.09139 -0.00028 -0.00027 -0.00049 -0.00079 2.09061 A21 2.11561 -0.00007 -0.00062 -0.00057 -0.00123 2.11438 A22 2.09939 -0.00026 0.00118 -0.00364 -0.00245 2.09694 A23 2.03198 0.00005 -0.00047 0.00128 0.00080 2.03278 A24 2.10195 0.00019 0.00060 0.00136 0.00195 2.10390 A25 1.70615 0.00135 -0.00671 0.00294 -0.00377 1.70238 A26 1.79533 0.00278 -0.00490 -0.00253 -0.00746 1.78787 A27 1.87455 0.00032 -0.00025 0.00031 0.00007 1.87461 A28 2.22502 -0.00102 0.00021 -0.00054 -0.00029 2.22473 A29 2.11966 0.00056 0.00180 -0.00015 0.00166 2.12132 A30 1.86710 -0.00013 0.00086 -0.00005 0.00080 1.86790 A31 2.21873 0.00032 0.00421 -0.00144 0.00277 2.22150 A32 2.09889 0.00007 -0.00267 0.00161 -0.00110 2.09779 A33 1.90126 -0.00013 -0.00100 0.00001 -0.00099 1.90027 A34 2.35064 0.00007 0.00095 -0.00023 0.00072 2.35136 A35 2.03123 0.00005 0.00005 0.00021 0.00025 2.03148 A36 1.88127 0.00052 0.00083 -0.00003 0.00080 1.88207 A37 1.90057 -0.00059 -0.00050 -0.00024 -0.00074 1.89982 A38 2.35368 0.00029 0.00095 0.00009 0.00104 2.35471 A39 2.02887 0.00030 -0.00049 0.00016 -0.00034 2.02853 A40 1.94276 0.00116 0.00128 -0.00594 -0.00462 1.93814 A41 1.78158 0.00021 0.00210 0.00052 0.00264 1.78422 D1 0.13152 0.00003 -0.00231 -0.00065 -0.00299 0.12854 D2 2.23157 -0.00012 -0.00457 -0.00070 -0.00526 2.22631 D3 -2.02054 -0.00028 -0.00384 -0.00186 -0.00571 -2.02625 D4 2.29108 0.00005 0.00201 -0.00602 -0.00402 2.28705 D5 -1.89207 -0.00009 -0.00024 -0.00606 -0.00630 -1.89836 D6 0.13901 -0.00025 0.00048 -0.00722 -0.00674 0.13227 D7 -1.95744 0.00011 0.00097 -0.00492 -0.00397 -1.96141 D8 0.14260 -0.00004 -0.00128 -0.00497 -0.00625 0.13635 D9 2.17368 -0.00020 -0.00056 -0.00612 -0.00669 2.16699 D10 -0.61393 0.00007 0.00421 -0.00510 -0.00089 -0.61482 D11 2.86013 0.00009 -0.00008 -0.00216 -0.00223 2.85790 D12 -2.77066 -0.00024 0.00045 -0.00113 -0.00068 -2.77133 D13 0.70341 -0.00022 -0.00383 0.00181 -0.00203 0.70138 D14 1.49541 -0.00002 -0.00013 -0.00129 -0.00142 1.49399 D15 -1.31371 0.00000 -0.00442 0.00165 -0.00277 -1.31648 D16 -1.48281 0.00031 -0.00567 -0.00163 -0.00734 -1.49015 D17 0.71199 0.00047 -0.00209 -0.00433 -0.00643 0.70555 D18 2.73620 0.00026 -0.00249 -0.00322 -0.00572 2.73047 D19 0.42274 -0.00002 -0.00008 0.00622 0.00613 0.42887 D20 -3.06208 -0.00004 0.00436 0.00126 0.00560 -3.05648 D21 -1.69394 0.00006 0.00346 0.00572 0.00918 -1.68475 D22 1.10443 0.00005 0.00790 0.00075 0.00865 1.11308 D23 2.56433 0.00018 0.00227 0.00768 0.00997 2.57430 D24 -0.92049 0.00017 0.00671 0.00272 0.00944 -0.91105 D25 1.75117 -0.00056 -0.00205 -0.00357 -0.00555 1.74561 D26 -0.43693 -0.00085 -0.00279 -0.00400 -0.00674 -0.44368 D27 -2.47195 -0.00069 -0.00344 -0.00309 -0.00647 -2.47842 D28 -0.53974 0.00017 0.00071 -0.00531 -0.00460 -0.54434 D29 2.77911 0.00015 0.00433 -0.00187 0.00245 2.78155 D30 2.95889 0.00022 -0.00393 -0.00004 -0.00396 2.95493 D31 -0.00545 0.00020 -0.00031 0.00339 0.00308 -0.00236 D32 0.04506 -0.00017 0.00107 -0.00160 -0.00054 0.04452 D33 -2.92911 -0.00009 0.00796 0.00113 0.00909 -2.92002 D34 3.01150 -0.00014 -0.00250 -0.00493 -0.00743 3.00407 D35 0.03733 -0.00006 0.00439 -0.00220 0.00219 0.03953 D36 0.54319 0.00007 -0.00389 0.00650 0.00260 0.54580 D37 -2.94424 0.00001 0.00037 0.00338 0.00374 -2.94050 D38 -2.76826 -0.00003 -0.01086 0.00375 -0.00711 -2.77537 D39 0.02750 -0.00009 -0.00660 0.00062 -0.00597 0.02152 D40 0.21778 0.00079 0.00542 0.00325 0.00865 0.22642 D41 -0.60013 0.00093 0.00265 0.00934 0.01200 -0.58813 D42 0.00374 0.00020 -0.00083 0.00011 -0.00072 0.00302 D43 -2.66846 -0.00040 -0.00516 -0.00068 -0.00585 -2.67432 D44 2.76732 -0.00001 0.00469 -0.00095 0.00374 2.77106 D45 0.09512 -0.00061 0.00036 -0.00174 -0.00139 0.09373 D46 -0.00732 -0.00012 -0.00260 -0.00045 -0.00305 -0.01037 D47 3.12002 -0.00025 -0.00657 -0.00014 -0.00671 3.11331 D48 -2.79850 0.00049 -0.00736 0.00065 -0.00671 -2.80521 D49 0.32884 0.00035 -0.01133 0.00096 -0.01037 0.31847 D50 1.29505 -0.00057 -0.00608 0.00082 -0.00523 1.28981 D51 -2.27208 -0.00092 -0.00030 -0.00030 -0.00059 -2.27267 D52 0.00100 -0.00022 0.00400 0.00027 0.00428 0.00529 D53 -3.12858 -0.00013 0.00504 0.00163 0.00669 -3.12190 D54 2.71185 0.00041 0.01015 0.00006 0.01017 2.72202 D55 -0.41774 0.00050 0.01119 0.00141 0.01258 -0.40516 D56 -1.08500 0.00035 -0.00070 -0.00849 -0.00923 -1.09423 D57 2.58118 -0.00029 -0.00671 -0.00884 -0.01558 2.56560 D58 -0.00558 0.00015 -0.00563 -0.00055 -0.00618 -0.01176 D59 3.12649 0.00008 -0.00644 -0.00163 -0.00808 3.11840 D60 0.00789 -0.00002 0.00511 0.00061 0.00573 0.01362 D61 -3.12243 0.00009 0.00824 0.00037 0.00861 -3.11383 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.032010 0.001800 NO RMS Displacement 0.009445 0.001200 NO Predicted change in Energy=-5.047214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.661024 3.432627 -0.116990 2 6 0 -5.794884 3.286913 1.393469 3 6 0 -4.493434 3.072991 2.089905 4 6 0 -3.303181 3.501481 1.531513 5 6 0 -3.187080 3.521045 0.127284 6 6 0 -4.287277 3.161739 -0.624641 7 1 0 -6.399901 2.760240 -0.630791 8 1 0 -6.258916 4.220600 1.816796 9 1 0 -4.554735 2.879288 3.174102 10 1 0 -2.409193 3.656033 2.155239 11 1 0 -2.198419 3.653266 -0.337693 12 1 0 -4.190616 2.980127 -1.707385 13 1 0 -5.924904 4.486944 -0.412117 14 1 0 -6.501254 2.443112 1.622814 15 6 0 -4.316304 1.041991 0.030371 16 6 0 -4.309254 1.025077 1.425351 17 6 0 -2.920475 0.682329 1.851136 18 8 0 -2.122376 0.507767 0.704334 19 6 0 -2.940727 0.707658 -0.425607 20 1 0 -5.178239 0.936232 -0.630412 21 1 0 -5.153736 0.822550 2.089454 22 8 0 -2.404900 0.562143 -1.511860 23 8 0 -2.368205 0.518599 2.926057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523364 0.000000 3 C 2.522497 1.491495 0.000000 4 C 2.877799 2.504731 1.382789 0.000000 5 C 2.487547 2.908382 2.399832 1.409157 0.000000 6 C 1.489386 2.522165 2.723809 2.394342 1.380191 7 H 1.123403 2.177398 3.336857 3.848983 3.387583 8 H 2.172074 1.125301 2.123328 3.055305 3.574913 9 H 3.515871 2.207890 1.103070 2.156760 3.400799 10 H 3.973329 3.489906 2.165240 1.100970 2.176220 11 H 3.476640 4.008204 3.390729 2.176573 1.100516 12 H 2.212739 3.504724 3.810477 3.398502 2.160021 13 H 1.126196 2.171894 3.210683 3.409145 2.952896 14 H 2.170724 1.124081 2.155520 3.369889 3.792400 15 C 2.746840 3.013953 2.897934 3.054332 2.725849 16 C 3.162657 2.706292 2.160904 2.675076 3.028880 17 C 4.352961 3.905835 2.871668 2.862908 3.331824 18 O 4.663841 4.656809 3.757937 3.322777 3.247526 19 C 3.862735 4.255327 3.785961 3.430326 2.877764 20 H 2.593968 3.162602 3.526304 3.843210 3.349638 21 H 3.455175 2.639801 2.345311 3.303411 3.872947 22 O 4.559352 5.230421 4.862000 4.325360 3.471844 23 O 5.347369 4.664174 3.426465 3.422940 4.185495 6 7 8 9 10 6 C 0.000000 7 H 2.150446 0.000000 8 H 3.311972 2.853631 0.000000 9 H 3.818608 4.230369 2.558442 0.000000 10 H 3.391056 4.948753 3.905592 2.498953 0.000000 11 H 2.165009 4.305328 4.631557 4.299299 2.501829 12 H 1.102116 2.467457 4.270420 4.896087 4.306993 13 H 2.117346 1.804148 2.269484 4.162078 4.431925 14 H 3.235610 2.278065 1.804389 2.526990 4.301118 15 C 2.218833 2.780448 4.131418 3.649049 3.871093 16 C 2.961128 3.407244 3.763745 2.560564 3.326395 17 C 3.760997 4.752271 4.864743 3.040999 3.032623 18 O 3.673764 5.015317 5.668656 4.200028 3.478357 19 C 2.806301 4.027540 5.327242 4.503210 3.954265 20 H 2.397233 2.195327 4.236008 4.317239 4.777529 21 H 3.686308 3.564730 3.583644 2.401132 3.945310 22 O 3.329925 4.644130 6.270383 5.652362 4.797895 23 O 4.824571 5.825006 5.483876 3.227273 3.230995 11 12 13 14 15 11 H 0.000000 12 H 2.509586 0.000000 13 H 3.819325 2.637417 0.000000 14 H 4.880824 4.088723 2.941152 0.000000 15 C 3.382258 2.606140 3.827675 3.045164 0.000000 16 C 3.804120 3.694636 4.239238 2.618144 1.395101 17 C 3.760160 4.422240 5.350141 3.996807 2.322259 18 O 3.314478 4.025738 5.616006 4.874806 2.356468 19 C 3.038973 2.892973 4.815444 4.459281 1.487248 20 H 4.043177 2.512523 3.634930 3.016303 1.091215 21 H 4.757929 4.471993 4.503370 2.158652 2.233667 22 O 3.313057 3.012251 5.385529 5.490387 2.502438 23 O 4.528469 5.554195 6.288185 4.741760 3.529027 16 17 18 19 20 16 C 0.000000 17 C 1.492474 0.000000 18 O 2.360066 1.408044 0.000000 19 C 2.323718 2.276974 1.409404 0.000000 20 H 2.233650 3.364528 3.362057 2.258462 0.000000 21 H 1.093251 2.250314 3.347654 3.352035 2.722351 22 O 3.531018 3.404410 2.234792 1.219931 2.933990 23 O 2.505256 1.219534 2.235308 3.405462 4.551832 21 22 23 21 H 0.000000 22 O 4.537992 0.000000 23 O 2.924290 4.438283 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414902 0.796076 -0.419376 2 6 0 -2.374867 -0.716323 -0.597377 3 6 0 -1.327455 -1.386497 0.226244 4 6 0 -0.847891 -0.806000 1.386049 5 6 0 -0.805300 0.600180 1.467075 6 6 0 -1.295015 1.331325 0.403809 7 1 0 -2.426113 1.297078 -1.424814 8 1 0 -3.370197 -1.151186 -0.303243 9 1 0 -1.209529 -2.471164 0.063908 10 1 0 -0.348466 -1.412469 2.157350 11 1 0 -0.242060 1.084120 2.279294 12 1 0 -1.112339 2.416242 0.338653 13 1 0 -3.374921 1.083131 0.094706 14 1 0 -2.226420 -0.957222 -1.685260 15 6 0 0.258115 0.681569 -1.041466 16 6 0 0.296613 -0.712954 -1.030039 17 6 0 1.493862 -1.110470 -0.232509 18 8 0 2.144160 0.052244 0.223338 19 6 0 1.426800 1.165360 -0.259143 20 1 0 -0.256196 1.325585 -1.756642 21 1 0 -0.114371 -1.392960 -1.780960 22 8 0 1.879451 2.262311 0.023767 23 8 0 2.003995 -2.173898 0.077571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579762 0.8629885 0.6537607 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1517560640 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514770517716E-01 A.U. after 14 cycles Convg = 0.2575D-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 -0.000439497 -0.000951472 -0.000179597 2 6 0.000583043 -0.000163305 -0.001275075 3 6 -0.001131153 0.011322211 0.003758405 4 6 0.000314880 -0.000095348 -0.000332181 5 6 -0.000048293 0.000087113 0.000840948 6 6 -0.000689095 0.008842186 -0.002607520 7 1 -0.000048898 0.000827372 0.000270373 8 1 0.000060812 0.000028872 -0.000180078 9 1 -0.000108440 0.000233872 -0.000004094 10 1 -0.000056603 -0.000093961 -0.000055451 11 1 0.000136742 0.000354279 0.000066406 12 1 -0.000049089 0.000073801 0.000010621 13 1 -0.000056399 -0.000107801 -0.000061026 14 1 0.000103142 0.001166605 0.001042444 15 6 0.000257873 -0.006762818 0.001101357 16 6 -0.000079773 -0.012326186 -0.002065099 17 6 0.000081281 0.000510498 -0.000386352 18 8 0.000659300 -0.000518206 0.000571303 19 6 -0.000310322 -0.000422085 -0.000231040 20 1 0.000069959 -0.001180079 -0.000059285 21 1 -0.000252139 -0.000696646 -0.000135060 22 8 0.000508855 0.000067990 -0.001151521 23 8 0.000493815 -0.000196891 0.001061523 ------------------------------------------------------------------- Cartesian Forces: Max 0.012326186 RMS 0.002544072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011554879 RMS 0.001375021 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 14 15 16 17 18 19 20 21 DE= -8.94D-05 DEPred=-5.05D-05 R= 1.77D+00 SS= 1.41D+00 RLast= 7.16D-02 DXNew= 3.0382D+00 2.1484D-01 Trust test= 1.77D+00 RLast= 7.16D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.00503 0.00920 0.01103 0.01706 0.02016 Eigenvalues --- 0.02226 0.02432 0.02598 0.02874 0.03050 Eigenvalues --- 0.03275 0.03372 0.03717 0.03911 0.04063 Eigenvalues --- 0.04567 0.05249 0.05823 0.06623 0.07005 Eigenvalues --- 0.07034 0.07552 0.09535 0.09637 0.10688 Eigenvalues --- 0.10808 0.11705 0.11794 0.12169 0.13538 Eigenvalues --- 0.15485 0.16686 0.17530 0.19913 0.24102 Eigenvalues --- 0.26451 0.28067 0.30484 0.31787 0.32697 Eigenvalues --- 0.33207 0.34060 0.35216 0.35552 0.36156 Eigenvalues --- 0.36468 0.36668 0.38710 0.40521 0.41709 Eigenvalues --- 0.43007 0.45594 0.49388 0.52448 0.59321 Eigenvalues --- 0.71055 0.77671 0.88636 0.98033 1.22801 Eigenvalues --- 1.755201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.45144147D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75537 -0.40393 -0.78424 0.33860 0.09420 Iteration 1 RMS(Cart)= 0.01045698 RMS(Int)= 0.00006692 Iteration 2 RMS(Cart)= 0.00007959 RMS(Int)= 0.00002409 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002409 Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000697 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87874 -0.00031 -0.00013 -0.00032 -0.00047 2.87827 R2 2.81453 -0.00059 0.00022 -0.00018 0.00003 2.81456 R3 2.12292 -0.00039 -0.00145 -0.00021 -0.00167 2.12125 R4 2.12820 -0.00007 0.00009 -0.00003 0.00007 2.12827 R5 2.81852 -0.00022 0.00020 0.00012 0.00034 2.81885 R6 2.12651 -0.00007 0.00034 -0.00008 0.00026 2.12677 R7 2.12421 0.00016 -0.00171 0.00077 -0.00096 2.12325 R8 2.61309 -0.00019 0.00035 0.00052 0.00089 2.61398 R9 2.08450 -0.00004 0.00006 -0.00001 0.00006 2.08456 R10 4.08352 0.01155 0.00000 0.00000 0.00000 4.08352 R11 2.66292 -0.00063 -0.00009 -0.00046 -0.00054 2.66238 R12 2.08053 -0.00009 -0.00007 -0.00010 -0.00017 2.08036 R13 2.60818 0.00061 -0.00047 0.00095 0.00046 2.60865 R14 2.07967 0.00014 0.00016 -0.00004 0.00012 2.07979 R15 2.08270 -0.00003 -0.00005 0.00018 0.00013 2.08283 R16 4.19299 0.00889 0.00000 0.00000 0.00000 4.19299 R17 4.14857 0.00088 0.02802 0.01836 0.04642 4.19499 R18 4.07926 0.00101 0.02978 0.01115 0.04087 4.12013 R19 2.63636 0.00167 -0.00165 0.00170 0.00006 2.63642 R20 2.81049 0.00073 0.00052 0.00049 0.00100 2.81150 R21 2.06210 0.00031 0.00203 -0.00026 0.00181 2.06391 R22 2.82037 0.00080 0.00065 0.00010 0.00076 2.82113 R23 2.06595 0.00022 0.00021 0.00054 0.00072 2.06667 R24 2.66082 0.00069 -0.00050 -0.00006 -0.00056 2.66026 R25 2.30459 0.00119 -0.00009 0.00014 0.00005 2.30464 R26 2.66339 0.00121 0.00051 -0.00011 0.00040 2.66379 R27 2.30534 0.00124 -0.00027 0.00014 -0.00014 2.30520 A1 1.98407 -0.00029 0.00069 -0.00183 -0.00110 1.98297 A2 1.91606 0.00031 -0.00190 0.00046 -0.00151 1.91455 A3 1.90582 0.00010 -0.00157 0.00085 -0.00070 1.90512 A4 1.91973 0.00031 0.00056 0.00190 0.00249 1.92222 A5 1.87242 -0.00020 0.00023 -0.00102 -0.00084 1.87158 A6 1.86123 -0.00026 0.00212 -0.00031 0.00185 1.86307 A7 1.98234 0.00038 -0.00148 0.00151 -0.00001 1.98233 A8 1.90697 0.00002 -0.00121 0.00024 -0.00098 1.90598 A9 1.90638 -0.00024 0.00122 0.00083 0.00210 1.90848 A10 1.87881 -0.00038 -0.00047 0.00056 0.00014 1.87895 A11 1.92345 0.00033 0.00242 -0.00280 -0.00039 1.92307 A12 1.86184 -0.00014 -0.00051 -0.00044 -0.00098 1.86087 A13 2.11541 -0.00007 -0.00013 -0.00034 -0.00048 2.11493 A14 2.02155 -0.00003 -0.00031 -0.00001 -0.00031 2.02124 A15 2.09342 0.00005 0.00009 -0.00038 -0.00029 2.09313 A16 2.06874 -0.00014 -0.00083 -0.00044 -0.00125 2.06750 A17 2.11025 0.00007 -0.00021 0.00021 -0.00002 2.11023 A18 2.08943 0.00009 0.00021 0.00032 0.00050 2.08993 A19 2.06417 0.00015 -0.00036 -0.00037 -0.00076 2.06342 A20 2.09061 -0.00024 -0.00008 0.00091 0.00081 2.09142 A21 2.11438 0.00011 -0.00084 0.00012 -0.00073 2.11365 A22 2.09694 0.00000 -0.00039 0.00200 0.00162 2.09856 A23 2.03278 -0.00009 -0.00005 -0.00071 -0.00076 2.03201 A24 2.10390 0.00005 0.00083 -0.00146 -0.00062 2.10328 A25 1.70238 0.00150 -0.00282 -0.00113 -0.00402 1.69837 A26 1.78787 0.00274 -0.00862 0.00225 -0.00643 1.78145 A27 1.87461 0.00026 0.00043 -0.00060 -0.00015 1.87447 A28 2.22473 -0.00070 0.00009 0.00066 0.00083 2.22556 A29 2.12132 0.00028 -0.00047 -0.00196 -0.00243 2.11889 A30 1.86790 -0.00030 0.00038 -0.00025 0.00013 1.86803 A31 2.22150 0.00026 0.00330 0.00093 0.00421 2.22571 A32 2.09779 0.00021 -0.00068 -0.00214 -0.00285 2.09494 A33 1.90027 0.00009 -0.00064 0.00048 -0.00014 1.90014 A34 2.35136 -0.00009 0.00041 -0.00033 0.00007 2.35143 A35 2.03148 0.00000 0.00018 -0.00013 0.00003 2.03151 A36 1.88207 0.00031 0.00058 -0.00017 0.00043 1.88250 A37 1.89982 -0.00037 -0.00087 0.00053 -0.00034 1.89948 A38 2.35471 0.00007 0.00112 -0.00049 0.00063 2.35534 A39 2.02853 0.00029 -0.00030 -0.00002 -0.00032 2.02821 A40 1.93814 0.00081 -0.00388 -0.00631 -0.01020 1.92794 A41 1.78422 -0.00004 0.00514 -0.00460 0.00051 1.78473 D1 0.12854 -0.00011 -0.00596 -0.00268 -0.00868 0.11986 D2 2.22631 -0.00034 -0.00840 -0.00080 -0.00921 2.21710 D3 -2.02625 -0.00063 -0.00901 -0.00073 -0.00975 -2.03600 D4 2.28705 0.00032 -0.00616 -0.00116 -0.00737 2.27968 D5 -1.89836 0.00010 -0.00860 0.00072 -0.00790 -1.90626 D6 0.13227 -0.00019 -0.00921 0.00079 -0.00844 0.12383 D7 -1.96141 0.00025 -0.00560 -0.00079 -0.00641 -1.96782 D8 0.13635 0.00003 -0.00803 0.00109 -0.00693 0.12942 D9 2.16699 -0.00026 -0.00864 0.00116 -0.00748 2.15951 D10 -0.61482 0.00015 0.00095 0.00210 0.00306 -0.61175 D11 2.85790 0.00026 -0.00051 0.00295 0.00243 2.86033 D12 -2.77133 -0.00029 0.00250 0.00137 0.00393 -2.76740 D13 0.70138 -0.00017 0.00104 0.00223 0.00330 0.70468 D14 1.49399 -0.00003 -0.00044 0.00132 0.00091 1.49490 D15 -1.31648 0.00008 -0.00189 0.00217 0.00029 -1.31620 D16 -1.49015 0.00038 -0.00985 -0.00158 -0.01136 -1.50151 D17 0.70555 0.00045 -0.00991 -0.00225 -0.01208 0.69347 D18 2.73047 0.00024 -0.00818 -0.00266 -0.01078 2.71969 D19 0.42887 0.00009 0.00764 0.00176 0.00943 0.43830 D20 -3.05648 -0.00006 0.00661 -0.00062 0.00599 -3.05048 D21 -1.68475 0.00009 0.01045 0.00011 0.01058 -1.67417 D22 1.11308 -0.00006 0.00941 -0.00227 0.00714 1.12023 D23 2.57430 0.00029 0.01002 0.00181 0.01187 2.58617 D24 -0.91105 0.00015 0.00899 -0.00057 0.00844 -0.90261 D25 1.74561 -0.00052 -0.00491 -0.00177 -0.00663 1.73898 D26 -0.44368 -0.00105 -0.00556 -0.00233 -0.00781 -0.45149 D27 -2.47842 -0.00069 -0.00598 -0.00130 -0.00723 -2.48565 D28 -0.54434 0.00016 -0.00345 -0.00032 -0.00377 -0.54811 D29 2.78155 -0.00001 0.00179 -0.00090 0.00087 2.78242 D30 2.95493 0.00033 -0.00230 0.00209 -0.00019 2.95473 D31 -0.00236 0.00015 0.00294 0.00150 0.00445 0.00208 D32 0.04452 -0.00012 -0.00255 0.00041 -0.00216 0.04236 D33 -2.92002 -0.00025 0.00585 -0.00374 0.00211 -2.91791 D34 3.00407 0.00005 -0.00776 0.00098 -0.00680 2.99727 D35 0.03953 -0.00007 0.00064 -0.00318 -0.00254 0.03699 D36 0.54580 0.00011 0.00342 -0.00058 0.00284 0.54863 D37 -2.94050 -0.00003 0.00476 -0.00129 0.00349 -2.93701 D38 -2.77537 0.00020 -0.00503 0.00372 -0.00132 -2.77669 D39 0.02152 0.00006 -0.00369 0.00301 -0.00067 0.02086 D40 0.22642 0.00068 0.01414 0.00208 0.01619 0.24262 D41 -0.58813 0.00053 0.01022 0.00579 0.01603 -0.57210 D42 0.00302 0.00021 0.00103 -0.00028 0.00075 0.00377 D43 -2.67432 -0.00021 -0.00529 0.00367 -0.00162 -2.67594 D44 2.77106 -0.00014 0.00137 -0.00621 -0.00480 2.76626 D45 0.09373 -0.00055 -0.00495 -0.00226 -0.00717 0.08656 D46 -0.01037 -0.00010 -0.00302 0.00002 -0.00299 -0.01337 D47 3.11331 -0.00013 -0.00685 0.00175 -0.00510 3.10821 D48 -2.80521 0.00047 -0.00352 0.00487 0.00135 -2.80386 D49 0.31847 0.00044 -0.00735 0.00660 -0.00076 0.31771 D50 1.28981 -0.00040 -0.00809 0.00367 -0.00444 1.28538 D51 -2.27267 -0.00083 -0.00746 -0.00265 -0.01013 -2.28280 D52 0.00529 -0.00024 0.00127 0.00045 0.00173 0.00702 D53 -3.12190 -0.00013 0.00593 -0.00129 0.00466 -3.11723 D54 2.72202 0.00016 0.00832 -0.00224 0.00606 2.72808 D55 -0.40516 0.00027 0.01298 -0.00397 0.00899 -0.39617 D56 -1.09423 0.00022 -0.00565 -0.00613 -0.01180 -1.10603 D57 2.56560 -0.00013 -0.01315 -0.00230 -0.01546 2.55014 D58 -0.01176 0.00017 -0.00316 -0.00044 -0.00361 -0.01537 D59 3.11840 0.00008 -0.00686 0.00094 -0.00593 3.11247 D60 0.01362 -0.00005 0.00380 0.00027 0.00407 0.01769 D61 -3.11383 -0.00002 0.00682 -0.00109 0.00572 -3.10811 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.037093 0.001800 NO RMS Displacement 0.010480 0.001200 NO Predicted change in Energy=-4.974450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.667922 3.436492 -0.115292 2 6 0 -5.796465 3.294720 1.395751 3 6 0 -4.494049 3.068160 2.086745 4 6 0 -3.302830 3.493324 1.526706 5 6 0 -3.191661 3.516353 0.122418 6 6 0 -4.296070 3.161362 -0.625823 7 1 0 -6.410912 2.765343 -0.622807 8 1 0 -6.248277 4.234724 1.818674 9 1 0 -4.553267 2.871091 3.170482 10 1 0 -2.405602 3.637675 2.148061 11 1 0 -2.204148 3.643455 -0.346558 12 1 0 -4.203124 2.979091 -1.708852 13 1 0 -5.928643 4.491470 -0.410997 14 1 0 -6.510903 2.460317 1.631907 15 6 0 -4.308630 1.040795 0.027060 16 6 0 -4.309906 1.020291 1.422041 17 6 0 -2.921481 0.684217 1.855646 18 8 0 -2.115141 0.519443 0.713534 19 6 0 -2.928143 0.714268 -0.421407 20 1 0 -5.165570 0.927754 -0.640559 21 1 0 -5.155266 0.813778 2.084426 22 8 0 -2.385271 0.569738 -1.504207 23 8 0 -2.375752 0.516893 2.933381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523113 0.000000 3 C 2.522422 1.491674 0.000000 4 C 2.879765 2.504957 1.383261 0.000000 5 C 2.488926 2.907835 2.399099 1.408870 0.000000 6 C 1.489401 2.521058 2.721380 2.393764 1.380436 7 H 1.122518 2.175398 3.332827 3.848446 3.388651 8 H 2.171224 1.125437 2.123689 3.051324 3.568788 9 H 3.515458 2.207866 1.103099 2.157027 3.400151 10 H 3.975672 3.490206 2.165575 1.100880 2.176198 11 H 3.477649 4.007742 3.390512 2.176869 1.100579 12 H 2.212302 3.503843 3.807772 3.397617 2.159921 13 H 1.126231 2.171179 3.212878 3.412606 2.954058 14 H 2.171691 1.123574 2.155006 3.371928 3.796201 15 C 2.758133 3.027729 2.896013 3.045565 2.717554 16 C 3.169483 2.717274 2.160904 2.672274 3.028171 17 C 4.359192 3.910469 2.865233 2.853894 3.331377 18 O 4.671015 4.660443 3.747115 3.303911 3.238794 19 C 3.874351 4.264747 3.779378 3.414482 2.866508 20 H 2.611901 3.185453 3.531354 3.840441 3.343546 21 H 3.461243 2.653391 2.349351 3.304926 3.874162 22 O 4.574183 5.241328 4.856335 4.309954 3.461028 23 O 5.353209 4.667109 3.422417 3.420139 4.190941 6 7 8 9 10 6 C 0.000000 7 H 2.151604 0.000000 8 H 3.307384 2.854182 0.000000 9 H 3.816063 4.225052 2.561238 0.000000 10 H 3.390453 4.947846 3.902706 2.499092 0.000000 11 H 2.164841 4.306304 4.625236 4.299357 2.502747 12 H 1.102186 2.469719 4.266463 4.893073 4.305879 13 H 2.116751 1.804705 2.267050 4.164646 4.437292 14 H 3.239490 2.277449 1.803434 2.523546 4.301869 15 C 2.218833 2.795708 4.144068 3.645673 3.855378 16 C 2.962790 3.411867 3.774544 2.557681 3.317254 17 C 3.766090 4.759196 4.865701 3.028851 3.012400 18 O 3.678324 5.028273 5.666346 4.184651 3.444649 19 C 2.810922 4.046870 5.332436 4.493838 3.927025 20 H 2.396926 2.219894 4.261001 4.321516 4.768385 21 H 3.687115 3.565721 3.601135 2.403010 3.941965 22 O 3.337548 4.669404 6.276661 5.643505 4.769875 23 O 4.832057 5.829624 5.482818 3.215593 3.218214 11 12 13 14 15 11 H 0.000000 12 H 2.508611 0.000000 13 H 3.820359 2.636121 0.000000 14 H 4.884903 4.093365 2.939059 0.000000 15 C 3.367828 2.604133 3.837120 3.072554 0.000000 16 C 3.800414 3.694697 4.246107 2.638581 1.395132 17 C 3.757840 4.428849 5.354986 4.011053 2.322727 18 O 3.300177 4.034538 5.619997 4.892150 2.356788 19 C 3.018262 2.900434 4.823937 4.483410 1.487780 20 H 4.028832 2.505102 3.651719 3.053321 1.092172 21 H 4.756663 4.470359 4.511171 2.180279 2.236311 22 O 3.289482 3.025137 5.397275 5.516370 2.503194 23 O 4.534627 5.563455 6.293263 4.750811 3.529475 16 17 18 19 20 16 C 0.000000 17 C 1.492878 0.000000 18 O 2.360048 1.407748 0.000000 19 C 2.324053 2.277262 1.409617 0.000000 20 H 2.234959 3.365455 3.362351 2.258248 0.000000 21 H 1.093634 2.249205 3.347886 3.353980 2.727387 22 O 3.531309 3.404297 2.234698 1.219858 2.933279 23 O 2.505696 1.219561 2.235094 3.405686 4.552465 21 22 23 21 H 0.000000 22 O 4.539902 0.000000 23 O 2.921397 4.437913 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426505 0.785033 -0.419910 2 6 0 -2.381485 -0.728793 -0.581709 3 6 0 -1.319124 -1.384783 0.234474 4 6 0 -0.834229 -0.793590 1.387201 5 6 0 -0.801799 0.613140 1.457730 6 6 0 -1.303643 1.332022 0.391446 7 1 0 -2.446523 1.273096 -1.430573 8 1 0 -3.370705 -1.164225 -0.267942 9 1 0 -1.194386 -2.469573 0.077952 10 1 0 -0.320434 -1.390989 2.156009 11 1 0 -0.234319 1.108097 2.260387 12 1 0 -1.126761 2.417265 0.315456 13 1 0 -3.383960 1.072971 0.098519 14 1 0 -2.248402 -0.983265 -1.667965 15 6 0 0.258131 0.680513 -1.043691 16 6 0 0.298185 -0.713994 -1.031963 17 6 0 1.494564 -1.110325 -0.231786 18 8 0 2.141198 0.052921 0.226993 19 6 0 1.425766 1.165726 -0.259673 20 1 0 -0.252211 1.325208 -1.762551 21 1 0 -0.110975 -1.398461 -1.780380 22 8 0 1.879984 2.262667 0.020436 23 8 0 2.007507 -2.173064 0.076117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601803 0.8624021 0.6530004 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1528570556 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515490455831E-01 A.U. after 13 cycles Convg = 0.8556D-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 0.000209242 -0.001042810 0.000252700 2 6 0.000980689 -0.000287971 -0.000835281 3 6 -0.001027030 0.011538798 0.003986120 4 6 0.000017522 -0.000219842 -0.000154217 5 6 -0.000112809 0.000004620 0.000704617 6 6 -0.000652631 0.008622486 -0.002973099 7 1 -0.000129999 0.000481526 -0.000184380 8 1 0.000146908 0.000002132 -0.000078029 9 1 -0.000107438 0.000246609 0.000005494 10 1 -0.000052123 0.000076386 -0.000020359 11 1 0.000112185 0.000465263 0.000118602 12 1 -0.000044258 0.000159444 -0.000003596 13 1 -0.000144600 -0.000170290 -0.000179493 14 1 0.000114915 0.000773839 0.000941110 15 6 -0.000381705 -0.007116492 0.000501671 16 6 -0.000008885 -0.011727567 -0.001702817 17 6 -0.000257633 0.000386912 -0.000587766 18 8 0.000748071 -0.000638517 0.000308173 19 6 -0.000561866 -0.000373924 0.000242064 20 1 0.000439862 -0.000862709 0.000451160 21 1 -0.000269930 -0.000434941 -0.000673126 22 8 0.000501289 0.000174880 -0.001224732 23 8 0.000480222 -0.000057829 0.001105184 ------------------------------------------------------------------- Cartesian Forces: Max 0.011727567 RMS 0.002519980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011634780 RMS 0.001365538 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 14 15 16 17 18 19 20 21 22 DE= -7.20D-05 DEPred=-4.97D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 8.50D-02 DXNew= 3.0382D+00 2.5514D-01 Trust test= 1.45D+00 RLast= 8.50D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.00474 0.00729 0.01138 0.01758 0.02022 Eigenvalues --- 0.02120 0.02352 0.02541 0.02823 0.02974 Eigenvalues --- 0.03266 0.03334 0.03711 0.03949 0.04048 Eigenvalues --- 0.04587 0.05289 0.05704 0.06446 0.06985 Eigenvalues --- 0.07025 0.07400 0.09506 0.09612 0.10627 Eigenvalues --- 0.10804 0.11660 0.11757 0.11841 0.13399 Eigenvalues --- 0.15510 0.16886 0.17499 0.20181 0.24649 Eigenvalues --- 0.26337 0.28007 0.30472 0.31907 0.32589 Eigenvalues --- 0.33188 0.34259 0.35246 0.35584 0.36444 Eigenvalues --- 0.36564 0.37410 0.39139 0.40524 0.42287 Eigenvalues --- 0.43087 0.45522 0.50060 0.52504 0.59561 Eigenvalues --- 0.70349 0.77864 0.87065 0.98738 1.22611 Eigenvalues --- 1.714801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.55496228D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66210 -0.40246 -0.81362 0.56734 -0.01335 Iteration 1 RMS(Cart)= 0.00877124 RMS(Int)= 0.00005285 Iteration 2 RMS(Cart)= 0.00006168 RMS(Int)= 0.00002051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002051 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87827 -0.00001 0.00011 0.00043 0.00053 2.87880 R2 2.81456 -0.00053 0.00019 -0.00041 -0.00022 2.81434 R3 2.12125 0.00015 -0.00002 0.00093 0.00090 2.12215 R4 2.12827 -0.00008 -0.00037 0.00001 -0.00035 2.12792 R5 2.81885 -0.00032 0.00021 -0.00025 -0.00004 2.81881 R6 2.12677 -0.00009 -0.00012 0.00005 -0.00007 2.12670 R7 2.12325 0.00022 0.00039 -0.00016 0.00022 2.12346 R8 2.61398 -0.00040 0.00042 0.00011 0.00053 2.61452 R9 2.08456 -0.00003 0.00013 -0.00002 0.00011 2.08467 R10 4.08352 0.01163 0.00000 0.00000 0.00000 4.08352 R11 2.66238 -0.00034 -0.00019 -0.00033 -0.00052 2.66186 R12 2.08036 -0.00004 -0.00024 0.00009 -0.00016 2.08020 R13 2.60865 0.00065 0.00056 0.00068 0.00124 2.60988 R14 2.07979 0.00010 0.00007 -0.00008 -0.00001 2.07978 R15 2.08283 -0.00003 -0.00003 -0.00003 -0.00007 2.08276 R16 4.19299 0.00877 0.00000 0.00000 0.00000 4.19299 R17 4.19499 0.00037 0.02510 0.00662 0.03173 4.22673 R18 4.12013 0.00033 0.02361 0.00832 0.03189 4.15202 R19 2.63642 0.00161 -0.00022 0.00070 0.00048 2.63690 R20 2.81150 0.00041 0.00041 -0.00065 -0.00024 2.81125 R21 2.06391 -0.00060 0.00097 -0.00064 0.00035 2.06426 R22 2.82113 0.00053 0.00025 -0.00028 -0.00004 2.82109 R23 2.06667 -0.00017 0.00030 -0.00070 -0.00041 2.06626 R24 2.66026 0.00077 -0.00033 0.00020 -0.00013 2.66013 R25 2.30464 0.00120 0.00000 0.00023 0.00022 2.30486 R26 2.66379 0.00101 0.00030 0.00018 0.00050 2.66429 R27 2.30520 0.00129 -0.00016 0.00016 0.00000 2.30519 A1 1.98297 -0.00018 -0.00097 0.00050 -0.00049 1.98248 A2 1.91455 0.00025 -0.00105 0.00093 -0.00012 1.91443 A3 1.90512 0.00014 0.00072 0.00019 0.00093 1.90606 A4 1.92222 0.00046 -0.00044 -0.00061 -0.00106 1.92116 A5 1.87158 -0.00031 0.00052 0.00009 0.00061 1.87219 A6 1.86307 -0.00039 0.00141 -0.00122 0.00021 1.86328 A7 1.98233 0.00051 -0.00047 -0.00006 -0.00057 1.98176 A8 1.90598 0.00015 0.00083 0.00029 0.00115 1.90713 A9 1.90848 -0.00049 0.00058 -0.00069 -0.00009 1.90839 A10 1.87895 -0.00063 0.00065 -0.00133 -0.00066 1.87829 A11 1.92307 0.00056 -0.00062 0.00176 0.00115 1.92422 A12 1.86087 -0.00014 -0.00102 0.00002 -0.00101 1.85985 A13 2.11493 -0.00035 -0.00074 -0.00030 -0.00108 2.11384 A14 2.02124 0.00007 -0.00068 0.00008 -0.00060 2.02064 A15 2.09313 0.00019 -0.00059 0.00006 -0.00053 2.09260 A16 2.06750 0.00001 -0.00126 0.00041 -0.00087 2.06663 A17 2.11023 0.00002 0.00008 -0.00040 -0.00031 2.10992 A18 2.08993 0.00001 0.00071 0.00049 0.00122 2.09115 A19 2.06342 0.00031 -0.00076 -0.00001 -0.00079 2.06263 A20 2.09142 -0.00036 0.00079 -0.00056 0.00026 2.09168 A21 2.11365 0.00009 -0.00022 0.00056 0.00037 2.11402 A22 2.09856 -0.00038 -0.00033 -0.00040 -0.00074 2.09782 A23 2.03201 0.00008 -0.00020 0.00021 0.00002 2.03203 A24 2.10328 0.00022 -0.00032 -0.00029 -0.00059 2.10269 A25 1.69837 0.00164 0.00006 0.00128 0.00126 1.69962 A26 1.78145 0.00239 -0.00232 -0.00304 -0.00545 1.77600 A27 1.87447 0.00020 -0.00009 0.00040 0.00030 1.87477 A28 2.22556 -0.00042 0.00034 -0.00115 -0.00083 2.22473 A29 2.11889 0.00010 -0.00308 0.00011 -0.00298 2.11591 A30 1.86803 -0.00029 -0.00008 -0.00048 -0.00053 1.86750 A31 2.22571 0.00009 0.00254 -0.00212 0.00041 2.22612 A32 2.09494 0.00028 -0.00265 0.00239 -0.00024 2.09470 A33 1.90014 0.00014 0.00031 0.00027 0.00058 1.90072 A34 2.35143 -0.00018 -0.00045 -0.00016 -0.00061 2.35082 A35 2.03151 0.00003 0.00011 -0.00011 0.00000 2.03151 A36 1.88250 0.00012 -0.00027 -0.00008 -0.00032 1.88217 A37 1.89948 -0.00017 0.00007 -0.00009 -0.00001 1.89947 A38 2.35534 -0.00010 -0.00016 0.00005 -0.00011 2.35523 A39 2.02821 0.00028 0.00007 0.00008 0.00014 2.02835 A40 1.92794 0.00042 -0.00705 -0.00419 -0.01128 1.91666 A41 1.78473 -0.00005 0.00040 0.00141 0.00171 1.78644 D1 0.11986 -0.00008 -0.00704 -0.00298 -0.01002 0.10984 D2 2.21710 -0.00044 -0.00591 -0.00450 -0.01042 2.20668 D3 -2.03600 -0.00081 -0.00635 -0.00470 -0.01104 -2.04704 D4 2.27968 0.00058 -0.00912 -0.00271 -0.01185 2.26783 D5 -1.90626 0.00022 -0.00799 -0.00423 -0.01225 -1.91851 D6 0.12383 -0.00015 -0.00843 -0.00443 -0.01287 0.11096 D7 -1.96782 0.00033 -0.00758 -0.00354 -0.01113 -1.97895 D8 0.12942 -0.00003 -0.00646 -0.00507 -0.01153 0.11789 D9 2.15951 -0.00040 -0.00690 -0.00527 -0.01215 2.14736 D10 -0.61175 0.00014 -0.00102 0.00163 0.00062 -0.61113 D11 2.86033 0.00034 0.00175 0.00320 0.00495 2.86528 D12 -2.76740 -0.00041 0.00139 0.00052 0.00194 -2.76546 D13 0.70468 -0.00020 0.00416 0.00209 0.00627 0.71096 D14 1.49490 -0.00002 -0.00035 0.00224 0.00191 1.49681 D15 -1.31620 0.00019 0.00242 0.00381 0.00624 -1.30996 D16 -1.50151 0.00035 -0.00739 -0.00101 -0.00835 -1.50986 D17 0.69347 0.00062 -0.00968 -0.00014 -0.00980 0.68367 D18 2.71969 0.00027 -0.00850 -0.00104 -0.00951 2.71018 D19 0.43830 0.00017 0.01005 0.00197 0.01203 0.45033 D20 -3.05048 -0.00006 0.00367 0.00148 0.00516 -3.04532 D21 -1.67417 0.00010 0.00884 0.00256 0.01140 -1.66277 D22 1.12023 -0.00013 0.00245 0.00208 0.00453 1.12476 D23 2.58617 0.00032 0.01002 0.00235 0.01237 2.59855 D24 -0.90261 0.00010 0.00363 0.00187 0.00550 -0.89711 D25 1.73898 -0.00062 -0.00538 -0.00268 -0.00811 1.73087 D26 -0.45149 -0.00132 -0.00478 -0.00334 -0.00812 -0.45961 D27 -2.48565 -0.00079 -0.00466 -0.00269 -0.00736 -2.49301 D28 -0.54811 0.00007 -0.00409 0.00099 -0.00310 -0.55121 D29 2.78242 -0.00018 -0.00140 -0.00206 -0.00346 2.77897 D30 2.95473 0.00033 0.00258 0.00149 0.00407 2.95881 D31 0.00208 0.00008 0.00526 -0.00155 0.00371 0.00580 D32 0.04236 -0.00011 -0.00474 -0.00272 -0.00746 0.03491 D33 -2.91791 -0.00032 -0.00379 -0.00273 -0.00652 -2.92443 D34 2.99727 0.00013 -0.00746 0.00019 -0.00727 2.99000 D35 0.03699 -0.00008 -0.00651 0.00018 -0.00633 0.03066 D36 0.54863 0.00016 0.00747 0.00138 0.00885 0.55749 D37 -2.93701 -0.00009 0.00461 -0.00016 0.00446 -2.93255 D38 -2.77669 0.00032 0.00662 0.00127 0.00789 -2.76880 D39 0.02086 0.00007 0.00377 -0.00027 0.00350 0.02435 D40 0.24262 0.00041 0.01311 -0.00130 0.01181 0.25443 D41 -0.57210 0.00006 0.01279 0.00551 0.01829 -0.55381 D42 0.00377 0.00013 0.00196 -0.00100 0.00096 0.00472 D43 -2.67594 -0.00010 0.00316 -0.00128 0.00189 -2.67405 D44 2.76626 -0.00016 -0.00670 -0.00273 -0.00942 2.75683 D45 0.08656 -0.00039 -0.00550 -0.00300 -0.00849 0.07807 D46 -0.01337 -0.00003 -0.00125 0.00119 -0.00007 -0.01343 D47 3.10821 0.00000 -0.00222 0.00352 0.00130 3.10951 D48 -2.80386 0.00038 0.00592 0.00312 0.00903 -2.79483 D49 0.31771 0.00041 0.00495 0.00545 0.01040 0.32811 D50 1.28538 -0.00030 -0.00367 0.00276 -0.00093 1.28445 D51 -2.28280 -0.00063 -0.01270 0.00082 -0.01188 -2.29468 D52 0.00702 -0.00019 -0.00206 0.00051 -0.00155 0.00547 D53 -3.11723 -0.00012 -0.00013 0.00057 0.00044 -3.11679 D54 2.72808 -0.00002 -0.00159 -0.00059 -0.00218 2.72590 D55 -0.39617 0.00005 0.00034 -0.00053 -0.00019 -0.39636 D56 -1.10603 -0.00003 -0.00948 -0.00498 -0.01443 -1.12046 D57 2.55014 -0.00015 -0.00896 -0.00443 -0.01336 2.53679 D58 -0.01537 0.00017 0.00126 0.00024 0.00150 -0.01387 D59 3.11247 0.00011 -0.00027 0.00019 -0.00009 3.11239 D60 0.01769 -0.00009 -0.00005 -0.00086 -0.00091 0.01678 D61 -3.10811 -0.00011 0.00072 -0.00270 -0.00199 -3.11010 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.030075 0.001800 NO RMS Displacement 0.008784 0.001200 NO Predicted change in Energy=-2.666594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.672525 3.438350 -0.113147 2 6 0 -5.795786 3.302001 1.399117 3 6 0 -4.492306 3.063997 2.084187 4 6 0 -3.301380 3.488652 1.522446 5 6 0 -3.195719 3.518065 0.118125 6 6 0 -4.302452 3.160847 -0.626821 7 1 0 -6.416566 2.763877 -0.615741 8 1 0 -6.235575 4.247370 1.822659 9 1 0 -4.549164 2.865444 3.167839 10 1 0 -2.402127 3.627484 2.141978 11 1 0 -2.210609 3.650718 -0.354342 12 1 0 -4.212195 2.979327 -1.710168 13 1 0 -5.934880 4.491615 -0.412777 14 1 0 -6.518581 2.476232 1.640674 15 6 0 -4.302261 1.039547 0.023796 16 6 0 -4.311850 1.015973 1.418951 17 6 0 -2.925000 0.682370 1.859387 18 8 0 -2.111866 0.520099 0.721827 19 6 0 -2.918859 0.716190 -0.417503 20 1 0 -5.154376 0.917649 -0.648725 21 1 0 -5.160031 0.805213 2.076014 22 8 0 -2.369476 0.576073 -1.497592 23 8 0 -2.385449 0.513658 2.940144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523393 0.000000 3 C 2.522168 1.491652 0.000000 4 C 2.880976 2.504418 1.383543 0.000000 5 C 2.488857 2.906540 2.398482 1.408597 0.000000 6 C 1.489284 2.520792 2.719372 2.393522 1.381090 7 H 1.122992 2.175913 3.329032 3.847275 3.388394 8 H 2.172299 1.125400 2.123147 3.045534 3.560624 9 H 3.514972 2.207493 1.103158 2.157005 3.399776 10 H 3.977042 3.489227 2.165573 1.100796 2.176635 11 H 3.476799 4.006210 3.390694 2.176782 1.100574 12 H 2.212180 3.504216 3.805622 3.396879 2.160120 13 H 1.126044 2.171978 3.217754 3.418530 2.955108 14 H 2.171951 1.123688 2.155913 3.374812 3.800656 15 C 2.765978 3.039872 2.894775 3.040696 2.715950 16 C 3.172802 2.725506 2.160904 2.673183 3.032880 17 C 4.362935 3.913531 2.859917 2.851388 3.338629 18 O 4.678852 4.665723 3.740847 3.296702 3.244532 19 C 3.884001 4.273551 3.774438 3.405329 2.866016 20 H 2.628546 3.207834 3.537506 3.841567 3.344632 21 H 3.462439 2.663893 2.355425 3.310871 3.879615 22 O 4.584697 5.249877 4.850290 4.297929 3.456665 23 O 5.355491 4.666907 3.416978 3.420438 4.200808 6 7 8 9 10 6 C 0.000000 7 H 2.151089 0.000000 8 H 3.304156 2.859948 0.000000 9 H 3.814127 4.220543 2.561876 0.000000 10 H 3.390462 4.946368 3.896350 2.498572 0.000000 11 H 2.165647 4.306377 4.614724 4.300146 2.503764 12 H 1.102151 2.470514 4.264137 4.890957 4.305286 13 H 2.116974 1.805075 2.268754 4.169586 4.444530 14 H 3.243680 2.276962 1.802815 2.522364 4.303706 15 C 2.218833 2.802251 4.154966 3.644155 3.846378 16 C 2.964077 3.409541 3.782278 2.556457 3.315087 17 C 3.771134 4.759198 4.865231 3.019233 3.004488 18 O 3.686606 5.035282 5.666512 4.174211 3.428837 19 C 2.816823 4.057866 5.337430 4.486854 3.910701 20 H 2.399623 2.236687 4.285297 4.327395 4.765093 21 H 3.686430 3.558201 3.615167 2.410351 3.946593 22 O 3.343007 4.684345 6.280860 5.635468 4.749594 23 O 4.837949 5.827325 5.478399 3.203811 3.214539 11 12 13 14 15 11 H 0.000000 12 H 2.509058 0.000000 13 H 3.818470 2.633986 0.000000 14 H 4.890616 4.098861 2.935837 0.000000 15 C 3.366929 2.603361 3.843542 3.096842 0.000000 16 C 3.808105 3.695412 4.250829 2.655406 1.395386 17 C 3.771212 4.435606 5.360266 4.022387 2.322459 18 O 3.311897 4.046452 5.628117 4.908144 2.356884 19 C 3.019447 2.909551 4.832208 4.504646 1.487651 20 H 4.027666 2.502974 3.665800 3.087327 1.092357 21 H 4.764727 4.467699 4.514868 2.197154 2.236577 22 O 3.284159 3.035857 5.405590 5.538447 2.503016 23 O 4.552511 5.571528 6.297991 4.756375 3.529280 16 17 18 19 20 16 C 0.000000 17 C 1.492859 0.000000 18 O 2.360467 1.407680 0.000000 19 C 2.324404 2.277149 1.409880 0.000000 20 H 2.234905 3.363941 3.360555 2.256455 0.000000 21 H 1.093418 2.248862 3.347600 3.353864 2.727064 22 O 3.531650 3.404293 2.235020 1.219855 2.931368 23 O 2.505469 1.219679 2.235134 3.405780 4.550841 21 22 23 21 H 0.000000 22 O 4.539863 0.000000 23 O 2.920622 4.438204 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433635 0.775517 -0.425260 2 6 0 -2.385303 -0.740144 -0.570727 3 6 0 -1.311701 -1.382785 0.241318 4 6 0 -0.827311 -0.782014 1.389634 5 6 0 -0.806787 0.625039 1.452274 6 6 0 -1.311087 1.333095 0.379079 7 1 0 -2.453785 1.252704 -1.441625 8 1 0 -3.368965 -1.176448 -0.241222 9 1 0 -1.181664 -2.467989 0.091715 10 1 0 -0.306066 -1.371776 2.159203 11 1 0 -0.245746 1.129483 2.253543 12 1 0 -1.139369 2.418551 0.295198 13 1 0 -3.391363 1.067923 0.089746 14 1 0 -2.264272 -1.006234 -1.655727 15 6 0 0.260411 0.679872 -1.044618 16 6 0 0.300592 -0.714887 -1.033017 17 6 0 1.495807 -1.110446 -0.230757 18 8 0 2.142721 0.052733 0.227588 19 6 0 1.427197 1.165484 -0.259826 20 1 0 -0.242401 1.324152 -1.769414 21 1 0 -0.106302 -1.399484 -1.782234 22 8 0 1.880098 2.262674 0.021422 23 8 0 2.008535 -2.173316 0.077517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610477 0.8612588 0.6521592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0612610297 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.516018009665E-01 A.U. after 12 cycles Convg = 0.6841D-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 0.000012756 -0.001825312 0.000366994 2 6 0.000976917 -0.000679388 -0.001057548 3 6 -0.001238297 0.011179775 0.004382793 4 6 -0.000033245 0.000013540 -0.000457891 5 6 -0.000025395 -0.000346084 0.000873988 6 6 -0.000339737 0.008579111 -0.002873171 7 1 0.000033563 0.000621702 -0.000034764 8 1 0.000163008 0.000072932 -0.000164829 9 1 -0.000085965 0.000100995 -0.000014417 10 1 0.000002077 0.000153986 -0.000055319 11 1 0.000089197 0.000342196 0.000094495 12 1 -0.000057602 0.000161297 -0.000028031 13 1 -0.000133813 -0.000135347 -0.000139961 14 1 0.000380592 0.000687922 0.000923275 15 6 -0.000959766 -0.007078501 -0.000026549 16 6 0.000226086 -0.010769481 -0.001672828 17 6 -0.000218519 0.000123875 -0.000316667 18 8 0.000577812 -0.000528837 0.000136558 19 6 -0.000290996 -0.000165863 0.000378903 20 1 0.000370000 -0.000461140 0.000534538 21 1 -0.000423846 -0.000178641 -0.000669876 22 8 0.000517401 0.000105356 -0.001158716 23 8 0.000457773 0.000025908 0.000979023 ------------------------------------------------------------------- Cartesian Forces: Max 0.011179775 RMS 0.002443494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011062103 RMS 0.001292688 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 14 15 16 17 18 19 20 21 22 23 DE= -5.28D-05 DEPred=-2.67D-05 R= 1.98D+00 SS= 1.41D+00 RLast= 7.91D-02 DXNew= 3.0382D+00 2.3722D-01 Trust test= 1.98D+00 RLast= 7.91D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.00379 0.00758 0.01130 0.01663 0.01821 Eigenvalues --- 0.02056 0.02427 0.02547 0.02666 0.02928 Eigenvalues --- 0.03277 0.03333 0.03656 0.03853 0.04049 Eigenvalues --- 0.04602 0.05184 0.05813 0.06351 0.06959 Eigenvalues --- 0.07025 0.07297 0.09458 0.09632 0.10555 Eigenvalues --- 0.10791 0.11501 0.11742 0.11811 0.13442 Eigenvalues --- 0.15496 0.16649 0.17486 0.20150 0.25488 Eigenvalues --- 0.25915 0.28038 0.30233 0.31863 0.32513 Eigenvalues --- 0.33173 0.34358 0.35241 0.35587 0.36413 Eigenvalues --- 0.36541 0.37475 0.38875 0.40508 0.41877 Eigenvalues --- 0.43450 0.45279 0.50606 0.52766 0.58843 Eigenvalues --- 0.69277 0.77519 0.84991 1.00413 1.22606 Eigenvalues --- 1.611591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.40810113D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91628 -0.75461 -0.61607 0.57580 -0.12140 Iteration 1 RMS(Cart)= 0.00919685 RMS(Int)= 0.00005438 Iteration 2 RMS(Cart)= 0.00007131 RMS(Int)= 0.00001738 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001738 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87880 -0.00017 0.00059 -0.00036 0.00021 2.87901 R2 2.81434 -0.00030 -0.00031 -0.00005 -0.00036 2.81398 R3 2.12215 -0.00003 0.00083 0.00017 0.00098 2.12313 R4 2.12792 -0.00006 -0.00031 0.00005 -0.00026 2.12766 R5 2.81881 -0.00033 0.00013 -0.00023 -0.00011 2.81871 R6 2.12670 -0.00006 -0.00014 -0.00004 -0.00018 2.12652 R7 2.12346 -0.00006 0.00035 0.00027 0.00062 2.12408 R8 2.61452 -0.00014 0.00043 0.00020 0.00063 2.61514 R9 2.08467 -0.00003 0.00011 -0.00010 0.00001 2.08467 R10 4.08352 0.01106 0.00000 0.00000 0.00000 4.08352 R11 2.66186 -0.00042 -0.00042 -0.00012 -0.00054 2.66132 R12 2.08020 -0.00001 -0.00017 -0.00007 -0.00023 2.07997 R13 2.60988 0.00055 0.00134 -0.00002 0.00131 2.61120 R14 2.07978 0.00008 -0.00010 0.00013 0.00002 2.07981 R15 2.08276 0.00000 0.00009 0.00001 0.00010 2.08286 R16 4.19299 0.00809 0.00000 0.00000 0.00000 4.19299 R17 4.22673 0.00006 0.02391 -0.00261 0.02131 4.24803 R18 4.15202 -0.00004 0.02339 -0.00111 0.02225 4.17427 R19 2.63690 0.00172 0.00106 0.00031 0.00139 2.63829 R20 2.81125 0.00054 -0.00036 0.00022 -0.00013 2.81113 R21 2.06426 -0.00086 0.00002 -0.00025 -0.00022 2.06404 R22 2.82109 0.00053 -0.00017 -0.00033 -0.00050 2.82060 R23 2.06626 -0.00008 -0.00029 0.00041 0.00011 2.06638 R24 2.66013 0.00072 -0.00015 0.00006 -0.00009 2.66004 R25 2.30486 0.00107 0.00022 0.00002 0.00024 2.30509 R26 2.66429 0.00083 0.00036 -0.00008 0.00028 2.66457 R27 2.30519 0.00125 0.00000 0.00010 0.00010 2.30529 A1 1.98248 -0.00021 -0.00124 0.00020 -0.00106 1.98142 A2 1.91443 0.00017 -0.00027 0.00065 0.00038 1.91481 A3 1.90606 0.00007 0.00117 0.00001 0.00119 1.90725 A4 1.92116 0.00072 0.00054 -0.00045 0.00009 1.92125 A5 1.87219 -0.00033 -0.00016 0.00012 -0.00003 1.87215 A6 1.86328 -0.00045 0.00006 -0.00060 -0.00053 1.86275 A7 1.98176 0.00071 0.00009 0.00089 0.00094 1.98269 A8 1.90713 0.00004 0.00122 0.00018 0.00143 1.90856 A9 1.90839 -0.00046 -0.00077 -0.00018 -0.00095 1.90744 A10 1.87829 -0.00071 -0.00063 0.00035 -0.00027 1.87803 A11 1.92422 0.00047 0.00065 -0.00145 -0.00079 1.92343 A12 1.85985 -0.00009 -0.00059 0.00020 -0.00040 1.85945 A13 2.11384 -0.00056 -0.00049 -0.00117 -0.00170 2.11215 A14 2.02064 0.00020 -0.00062 0.00053 -0.00009 2.02055 A15 2.09260 0.00029 -0.00071 0.00050 -0.00022 2.09238 A16 2.06663 0.00010 -0.00072 -0.00012 -0.00085 2.06578 A17 2.10992 0.00004 -0.00030 0.00058 0.00029 2.11021 A18 2.09115 -0.00010 0.00136 -0.00078 0.00060 2.09174 A19 2.06263 0.00036 -0.00100 0.00082 -0.00019 2.06244 A20 2.09168 -0.00033 0.00062 0.00017 0.00081 2.09249 A21 2.11402 0.00002 0.00064 -0.00065 0.00001 2.11403 A22 2.09782 -0.00039 0.00086 0.00014 0.00097 2.09880 A23 2.03203 0.00010 -0.00049 -0.00004 -0.00052 2.03151 A24 2.10269 0.00024 -0.00143 0.00002 -0.00141 2.10128 A25 1.69962 0.00177 0.00138 0.00227 0.00360 1.70322 A26 1.77600 0.00207 -0.00348 0.00029 -0.00325 1.77275 A27 1.87477 -0.00001 0.00022 -0.00063 -0.00044 1.87433 A28 2.22473 -0.00024 -0.00047 -0.00036 -0.00088 2.22384 A29 2.11591 0.00019 -0.00344 0.00074 -0.00274 2.11317 A30 1.86750 -0.00014 -0.00074 0.00053 -0.00019 1.86731 A31 2.22612 -0.00003 0.00001 0.00003 0.00001 2.22613 A32 2.09470 0.00021 -0.00008 -0.00023 -0.00031 2.09440 A33 1.90072 0.00002 0.00081 -0.00022 0.00059 1.90130 A34 2.35082 -0.00008 -0.00072 0.00018 -0.00054 2.35028 A35 2.03151 0.00006 -0.00011 0.00006 -0.00005 2.03146 A36 1.88217 0.00023 -0.00042 0.00003 -0.00040 1.88178 A37 1.89947 -0.00010 0.00017 0.00029 0.00047 1.89994 A38 2.35523 -0.00008 -0.00028 -0.00027 -0.00056 2.35468 A39 2.02835 0.00018 0.00015 -0.00002 0.00012 2.02847 A40 1.91666 0.00006 -0.01007 -0.00204 -0.01212 1.90454 A41 1.78644 -0.00002 0.00057 0.00170 0.00218 1.78862 D1 0.10984 -0.00013 -0.00909 -0.00542 -0.01451 0.09533 D2 2.20668 -0.00055 -0.00896 -0.00426 -0.01322 2.19346 D3 -2.04704 -0.00090 -0.00942 -0.00402 -0.01343 -2.06047 D4 2.26783 0.00078 -0.00949 -0.00536 -0.01487 2.25296 D5 -1.91851 0.00036 -0.00936 -0.00421 -0.01359 -1.93210 D6 0.11096 0.00002 -0.00982 -0.00397 -0.01380 0.09716 D7 -1.97895 0.00037 -0.00890 -0.00571 -0.01461 -1.99356 D8 0.11789 -0.00004 -0.00877 -0.00455 -0.01333 0.10456 D9 2.14736 -0.00039 -0.00923 -0.00431 -0.01353 2.13382 D10 -0.61113 0.00028 0.00208 0.00471 0.00679 -0.60434 D11 2.86528 0.00038 0.00578 0.00432 0.01010 2.87538 D12 -2.76546 -0.00034 0.00293 0.00405 0.00700 -2.75846 D13 0.71096 -0.00024 0.00662 0.00367 0.01031 0.72126 D14 1.49681 0.00000 0.00267 0.00493 0.00760 1.50441 D15 -1.30996 0.00010 0.00636 0.00455 0.01091 -1.29905 D16 -1.50986 0.00018 -0.00658 -0.00312 -0.00968 -1.51954 D17 0.68367 0.00054 -0.00798 -0.00272 -0.01070 0.67296 D18 2.71018 0.00027 -0.00786 -0.00314 -0.01099 2.69919 D19 0.45033 0.00008 0.00925 0.00403 0.01330 0.46363 D20 -3.04532 -0.00007 0.00353 0.00369 0.00724 -3.03808 D21 -1.66277 0.00009 0.00809 0.00299 0.01109 -1.65168 D22 1.12476 -0.00006 0.00237 0.00266 0.00503 1.12980 D23 2.59855 0.00034 0.00881 0.00333 0.01213 2.61068 D24 -0.89711 0.00020 0.00309 0.00299 0.00608 -0.89103 D25 1.73087 -0.00064 -0.00608 -0.00398 -0.01011 1.72076 D26 -0.45961 -0.00154 -0.00611 -0.00397 -0.01008 -0.46969 D27 -2.49301 -0.00089 -0.00537 -0.00375 -0.00914 -2.50215 D28 -0.55121 0.00009 -0.00127 -0.00094 -0.00219 -0.55340 D29 2.77897 -0.00012 -0.00355 0.00107 -0.00248 2.77649 D30 2.95881 0.00027 0.00467 -0.00058 0.00410 2.96291 D31 0.00580 0.00006 0.00238 0.00143 0.00382 0.00961 D32 0.03491 0.00003 -0.00622 -0.00017 -0.00639 0.02852 D33 -2.92443 -0.00026 -0.00807 -0.00219 -0.01027 -2.93470 D34 2.99000 0.00025 -0.00414 -0.00200 -0.00614 2.98386 D35 0.03066 -0.00004 -0.00600 -0.00402 -0.01002 0.02065 D36 0.55749 -0.00005 0.00629 -0.00156 0.00472 0.56221 D37 -2.93255 -0.00019 0.00265 -0.00117 0.00148 -2.93107 D38 -2.76880 0.00021 0.00816 0.00058 0.00874 -2.76006 D39 0.02435 0.00007 0.00452 0.00097 0.00549 0.02985 D40 0.25443 0.00012 0.00944 0.00442 0.01384 0.26827 D41 -0.55381 -0.00032 0.01411 0.00580 0.01990 -0.53391 D42 0.00472 0.00002 0.00095 -0.00058 0.00037 0.00509 D43 -2.67405 -0.00012 0.00285 -0.00129 0.00156 -2.67248 D44 2.75683 -0.00007 -0.01010 -0.00111 -0.01122 2.74561 D45 0.07807 -0.00021 -0.00819 -0.00182 -0.01003 0.06804 D46 -0.01343 0.00005 0.00051 0.00079 0.00129 -0.01214 D47 3.10951 0.00005 0.00278 0.00096 0.00375 3.11326 D48 -2.79483 0.00025 0.01002 0.00154 0.01154 -2.78329 D49 0.32811 0.00025 0.01229 0.00172 0.01399 0.34210 D50 1.28445 -0.00035 0.00069 -0.00272 -0.00206 1.28239 D51 -2.29468 -0.00051 -0.01092 -0.00363 -0.01454 -2.30922 D52 0.00547 -0.00009 -0.00211 0.00019 -0.00192 0.00356 D53 -3.11679 -0.00011 -0.00078 -0.00118 -0.00196 -3.11875 D54 2.72590 -0.00002 -0.00381 0.00090 -0.00291 2.72299 D55 -0.39636 -0.00005 -0.00248 -0.00047 -0.00295 -0.39932 D56 -1.12046 -0.00004 -0.01111 -0.00413 -0.01522 -1.13569 D57 2.53679 -0.00011 -0.00884 -0.00511 -0.01393 2.52286 D58 -0.01387 0.00012 0.00242 0.00030 0.00272 -0.01115 D59 3.11239 0.00014 0.00136 0.00139 0.00275 3.11514 D60 0.01678 -0.00011 -0.00184 -0.00065 -0.00249 0.01429 D61 -3.11010 -0.00010 -0.00363 -0.00078 -0.00442 -3.11452 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.029758 0.001800 NO RMS Displacement 0.009209 0.001200 NO Predicted change in Energy=-2.493617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.677206 3.437476 -0.110994 2 6 0 -5.793368 3.309432 1.402671 3 6 0 -4.489384 3.060379 2.082712 4 6 0 -3.298713 3.484055 1.518875 5 6 0 -3.198820 3.519514 0.114560 6 6 0 -4.308098 3.161587 -0.627546 7 1 0 -6.421000 2.757030 -0.607024 8 1 0 -6.221585 4.260272 1.825568 9 1 0 -4.544027 2.860562 3.166250 10 1 0 -2.396952 3.617357 2.135752 11 1 0 -2.216912 3.660857 -0.362063 12 1 0 -4.220030 2.983659 -1.711721 13 1 0 -5.944450 4.487589 -0.416794 14 1 0 -6.523232 2.491533 1.651174 15 6 0 -4.296940 1.039167 0.019316 16 6 0 -4.315047 1.012608 1.415068 17 6 0 -2.930650 0.679885 1.862934 18 8 0 -2.110526 0.518474 0.730340 19 6 0 -2.910450 0.717965 -0.413558 20 1 0 -5.143703 0.907909 -0.658000 21 1 0 -5.166760 0.798355 2.066509 22 8 0 -2.353729 0.583807 -1.490701 23 8 0 -2.397453 0.511281 2.946998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523507 0.000000 3 C 2.522989 1.491596 0.000000 4 C 2.883726 2.503457 1.383875 0.000000 5 C 2.489981 2.904315 2.397913 1.408311 0.000000 6 C 1.489093 2.519854 2.718199 2.393735 1.381785 7 H 1.123513 2.176682 3.325333 3.846646 3.388880 8 H 2.173388 1.125303 2.122825 3.039696 3.551532 9 H 3.515289 2.207385 1.103162 2.157173 3.399502 10 H 3.979987 3.488247 2.165943 1.100673 2.176646 11 H 3.476575 4.003601 3.391405 2.177035 1.100586 12 H 2.211705 3.504420 3.804755 3.396465 2.159933 13 H 1.125908 2.172862 3.225163 3.428384 2.959390 14 H 2.171590 1.124017 2.155539 3.376407 3.803898 15 C 2.770198 3.050749 2.894811 3.036875 2.714232 16 C 3.172432 2.731481 2.160904 2.674277 3.036751 17 C 4.363974 3.914270 2.853892 2.849072 3.345478 18 O 4.685043 4.669561 3.734857 3.290629 3.251124 19 C 3.891301 4.280842 3.769788 3.396513 2.865439 20 H 2.642451 3.230440 3.545809 3.844385 3.346625 21 H 3.459341 2.671859 2.361325 3.316999 3.884276 22 O 4.592659 5.256591 4.843936 4.285088 3.451002 23 O 5.354505 4.663351 3.408969 3.418946 4.208844 6 7 8 9 10 6 C 0.000000 7 H 2.151381 0.000000 8 H 3.299441 2.866532 0.000000 9 H 3.813026 4.215607 2.563360 0.000000 10 H 3.390579 4.945295 3.890677 2.498919 0.000000 11 H 2.166290 4.307118 4.602438 4.301736 2.504673 12 H 1.102202 2.473052 4.260092 4.890269 4.304444 13 H 2.116683 1.805027 2.270829 4.176913 4.456180 14 H 3.247823 2.276048 1.802732 2.519700 4.304472 15 C 2.218833 2.802674 4.164411 3.644410 3.838791 16 C 2.964865 3.401014 3.788234 2.556170 3.314090 17 C 3.776069 4.753710 4.863210 3.009479 2.998000 18 O 3.695839 5.037843 5.665808 4.164248 3.414718 19 C 2.823207 4.064379 5.340903 4.480438 3.894758 20 H 2.403794 2.247962 4.309092 4.335592 4.763487 21 H 3.685118 3.543628 3.627062 2.418662 3.952645 22 O 3.348066 4.695368 6.282861 5.627452 4.728156 23 O 4.842732 5.819226 5.471428 3.189824 3.210270 11 12 13 14 15 11 H 0.000000 12 H 2.508517 0.000000 13 H 3.818510 2.629119 0.000000 14 H 4.895389 4.105605 2.931845 0.000000 15 C 3.368267 2.604506 3.846569 3.119086 0.000000 16 C 3.817536 3.697415 4.252783 2.668154 1.396122 17 C 3.787641 4.443876 5.364583 4.029088 2.322662 18 O 3.328548 4.060887 5.636378 4.920657 2.357347 19 C 3.023948 2.921232 4.838929 4.523367 1.487584 20 H 4.028946 2.504443 3.676069 3.121417 1.092243 21 H 4.774252 4.466192 4.514648 2.208930 2.237314 22 O 3.280363 3.048150 5.411660 5.558376 2.502714 23 O 4.571905 5.580153 6.301374 4.756323 3.529594 16 17 18 19 20 16 C 0.000000 17 C 1.492596 0.000000 18 O 2.360706 1.407632 0.000000 19 C 2.324560 2.276901 1.410028 0.000000 20 H 2.235004 3.362248 3.358469 2.254607 0.000000 21 H 1.093479 2.248480 3.347274 3.353823 2.726808 22 O 3.531873 3.404253 2.235272 1.219907 2.929571 23 O 2.505056 1.219804 2.235162 3.405763 4.549200 21 22 23 21 H 0.000000 22 O 4.540145 0.000000 23 O 2.920057 4.438507 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438210 0.766745 -0.433081 2 6 0 -2.387817 -0.750714 -0.558986 3 6 0 -1.304159 -1.381305 0.249034 4 6 0 -0.820182 -0.770807 1.392786 5 6 0 -0.811108 0.636421 1.447227 6 6 0 -1.318511 1.334255 0.367921 7 1 0 -2.455086 1.231478 -1.455832 8 1 0 -3.366564 -1.186193 -0.214429 9 1 0 -1.169342 -2.466864 0.106368 10 1 0 -0.291649 -1.352262 2.163529 11 1 0 -0.259541 1.150754 2.248804 12 1 0 -1.153373 2.420346 0.278562 13 1 0 -3.397542 1.065943 0.074690 14 1 0 -2.277007 -1.029934 -1.642116 15 6 0 0.262084 0.680529 -1.045436 16 6 0 0.301786 -0.714982 -1.034110 17 6 0 1.496033 -1.110802 -0.231026 18 8 0 2.144763 0.051724 0.226259 19 6 0 1.428790 1.164923 -0.259900 20 1 0 -0.232029 1.324489 -1.776300 21 1 0 -0.103828 -1.399293 -1.784371 22 8 0 1.880036 2.262066 0.024399 23 8 0 2.006915 -2.174295 0.078656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614649 0.8606759 0.6516797 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9955410241 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.516440336309E-01 A.U. after 13 cycles Convg = 0.4763D-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 0.000045798 -0.002221147 0.000540439 2 6 0.000614395 -0.001296863 -0.001066012 3 6 -0.001262089 0.010861539 0.004444510 4 6 -0.000047406 0.000105514 -0.000835602 5 6 -0.000205094 -0.000271177 0.000982387 6 6 0.000051250 0.008182485 -0.002848884 7 1 0.000286458 0.000745712 0.000130083 8 1 0.000181947 0.000146152 -0.000247947 9 1 -0.000078970 -0.000039025 -0.000034792 10 1 0.000042657 0.000228245 -0.000019020 11 1 0.000080236 0.000089232 0.000117570 12 1 -0.000079843 0.000099174 -0.000017054 13 1 -0.000158068 -0.000074450 -0.000053099 14 1 0.000527853 0.000765232 0.000895587 15 6 -0.001150087 -0.007078141 0.000145675 16 6 0.000155634 -0.009923108 -0.001893945 17 6 -0.000073233 -0.000018581 -0.000041891 18 8 0.000395819 -0.000405041 -0.000007574 19 6 -0.000024410 0.000075023 0.000274106 20 1 0.000179777 -0.000049660 0.000487365 21 1 -0.000422273 0.000066736 -0.000776590 22 8 0.000513363 -0.000011992 -0.001035014 23 8 0.000426286 0.000024141 0.000859703 ------------------------------------------------------------------- Cartesian Forces: Max 0.010861539 RMS 0.002360401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010435025 RMS 0.001217380 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 14 15 16 17 18 19 20 21 22 23 24 DE= -4.22D-05 DEPred=-2.49D-05 R= 1.69D+00 SS= 1.41D+00 RLast= 8.29D-02 DXNew= 3.0382D+00 2.4878D-01 Trust test= 1.69D+00 RLast= 8.29D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00271 0.00764 0.01158 0.01468 0.01830 Eigenvalues --- 0.02090 0.02360 0.02564 0.02592 0.02936 Eigenvalues --- 0.03281 0.03352 0.03659 0.03843 0.04047 Eigenvalues --- 0.04616 0.04994 0.05870 0.06584 0.07011 Eigenvalues --- 0.07038 0.07263 0.09447 0.09730 0.10599 Eigenvalues --- 0.10790 0.11485 0.11735 0.11821 0.13521 Eigenvalues --- 0.15487 0.16251 0.17501 0.19739 0.25053 Eigenvalues --- 0.26084 0.28056 0.29905 0.31762 0.32493 Eigenvalues --- 0.33193 0.34497 0.35226 0.35651 0.36297 Eigenvalues --- 0.36519 0.36858 0.38619 0.40482 0.41836 Eigenvalues --- 0.44194 0.45101 0.49827 0.52981 0.59131 Eigenvalues --- 0.69522 0.77275 0.83301 1.00717 1.22576 Eigenvalues --- 1.487351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.37698182D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13746 -1.29191 -0.10754 0.38662 -0.12463 Iteration 1 RMS(Cart)= 0.01043489 RMS(Int)= 0.00007148 Iteration 2 RMS(Cart)= 0.00009591 RMS(Int)= 0.00002052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002052 Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87901 -0.00033 0.00020 0.00003 0.00023 2.87924 R2 2.81398 -0.00009 -0.00036 -0.00006 -0.00042 2.81356 R3 2.12313 -0.00032 0.00126 -0.00021 0.00103 2.12416 R4 2.12766 -0.00002 -0.00023 0.00011 -0.00012 2.12754 R5 2.81871 -0.00037 -0.00024 -0.00016 -0.00040 2.81830 R6 2.12652 -0.00004 -0.00021 0.00019 -0.00001 2.12650 R7 2.12408 -0.00038 0.00076 -0.00064 0.00012 2.12421 R8 2.61514 0.00003 0.00048 0.00001 0.00048 2.61563 R9 2.08467 -0.00002 -0.00003 0.00001 -0.00002 2.08466 R10 4.08352 0.01044 0.00000 0.00000 0.00000 4.08352 R11 2.66132 -0.00058 -0.00045 -0.00013 -0.00057 2.66075 R12 2.07997 0.00005 -0.00019 0.00010 -0.00009 2.07988 R13 2.61120 0.00031 0.00112 0.00005 0.00118 2.61238 R14 2.07981 0.00003 0.00003 -0.00007 -0.00004 2.07977 R15 2.08286 -0.00001 0.00006 0.00000 0.00005 2.08291 R16 4.19299 0.00745 0.00000 0.00000 0.00000 4.19299 R17 4.24803 -0.00020 0.01155 -0.00541 0.00611 4.25415 R18 4.17427 -0.00022 0.01382 0.00140 0.01523 4.18950 R19 2.63829 0.00145 0.00132 0.00003 0.00134 2.63963 R20 2.81113 0.00068 -0.00026 0.00006 -0.00020 2.81093 R21 2.06404 -0.00088 -0.00057 -0.00003 -0.00061 2.06343 R22 2.82060 0.00062 -0.00066 0.00024 -0.00042 2.82018 R23 2.06638 -0.00011 0.00003 -0.00025 -0.00023 2.06615 R24 2.66004 0.00069 0.00004 0.00002 0.00006 2.66010 R25 2.30509 0.00095 0.00022 0.00007 0.00029 2.30539 R26 2.66457 0.00066 0.00018 0.00003 0.00021 2.66478 R27 2.30529 0.00115 0.00014 -0.00002 0.00013 2.30542 A1 1.98142 -0.00008 -0.00063 0.00058 -0.00011 1.98131 A2 1.91481 0.00004 0.00082 0.00009 0.00094 1.91575 A3 1.90725 -0.00002 0.00117 -0.00049 0.00070 1.90795 A4 1.92125 0.00079 -0.00059 0.00034 -0.00025 1.92100 A5 1.87215 -0.00032 0.00020 -0.00034 -0.00012 1.87204 A6 1.86275 -0.00045 -0.00100 -0.00025 -0.00127 1.86148 A7 1.98269 0.00065 0.00099 -0.00013 0.00081 1.98351 A8 1.90856 -0.00002 0.00150 -0.00073 0.00078 1.90934 A9 1.90744 -0.00038 -0.00123 0.00085 -0.00035 1.90709 A10 1.87803 -0.00073 -0.00026 -0.00068 -0.00093 1.87710 A11 1.92343 0.00050 -0.00084 0.00071 -0.00014 1.92329 A12 1.85945 -0.00007 -0.00017 -0.00007 -0.00024 1.85921 A13 2.11215 -0.00063 -0.00179 0.00005 -0.00177 2.11038 A14 2.02055 0.00024 0.00011 0.00024 0.00037 2.02092 A15 2.09238 0.00034 -0.00001 0.00005 0.00006 2.09244 A16 2.06578 0.00017 -0.00056 0.00050 -0.00008 2.06569 A17 2.11021 0.00000 0.00038 -0.00071 -0.00033 2.10988 A18 2.09174 -0.00015 0.00028 0.00057 0.00086 2.09261 A19 2.06244 0.00042 0.00017 -0.00026 -0.00010 2.06234 A20 2.09249 -0.00034 0.00057 -0.00067 -0.00010 2.09239 A21 2.11403 -0.00004 0.00000 0.00059 0.00058 2.11461 A22 2.09880 -0.00050 0.00049 0.00084 0.00130 2.10010 A23 2.03151 0.00018 -0.00029 -0.00028 -0.00056 2.03095 A24 2.10128 0.00030 -0.00110 -0.00019 -0.00128 2.10000 A25 1.70322 0.00184 0.00448 0.00261 0.00704 1.71026 A26 1.77275 0.00173 -0.00210 -0.00310 -0.00530 1.76744 A27 1.87433 -0.00003 -0.00049 0.00024 -0.00026 1.87407 A28 2.22384 -0.00017 -0.00113 -0.00032 -0.00149 2.22235 A29 2.11317 0.00021 -0.00182 -0.00033 -0.00217 2.11100 A30 1.86731 -0.00006 -0.00007 -0.00025 -0.00032 1.86700 A31 2.22613 -0.00011 -0.00081 -0.00011 -0.00094 2.22518 A32 2.09440 0.00019 0.00030 0.00071 0.00104 2.09544 A33 1.90130 -0.00010 0.00049 0.00010 0.00059 1.90189 A34 2.35028 0.00002 -0.00045 -0.00006 -0.00050 2.34978 A35 2.03146 0.00008 -0.00003 -0.00005 -0.00008 2.03138 A36 1.88178 0.00032 -0.00041 0.00004 -0.00038 1.88140 A37 1.89994 -0.00013 0.00054 -0.00012 0.00042 1.90036 A38 2.35468 0.00002 -0.00065 0.00013 -0.00053 2.35415 A39 2.02847 0.00012 0.00015 0.00000 0.00015 2.02861 A40 1.90454 -0.00013 -0.00995 -0.00191 -0.01189 1.89266 A41 1.78862 0.00015 0.00241 0.00400 0.00630 1.79493 D1 0.09533 -0.00006 -0.01305 -0.00600 -0.01906 0.07627 D2 2.19346 -0.00058 -0.01168 -0.00747 -0.01914 2.17431 D3 -2.06047 -0.00088 -0.01173 -0.00748 -0.01919 -2.07966 D4 2.25296 0.00094 -0.01366 -0.00508 -0.01874 2.23422 D5 -1.93210 0.00042 -0.01228 -0.00654 -0.01883 -1.95093 D6 0.09716 0.00012 -0.01233 -0.00656 -0.01887 0.07829 D7 -1.99356 0.00041 -0.01372 -0.00561 -0.01932 -2.01289 D8 0.10456 -0.00011 -0.01234 -0.00707 -0.01941 0.08515 D9 2.13382 -0.00041 -0.01239 -0.00709 -0.01946 2.11437 D10 -0.60434 0.00027 0.00671 0.00496 0.01167 -0.59268 D11 2.87538 0.00030 0.00980 0.00384 0.01364 2.88902 D12 -2.75846 -0.00032 0.00655 0.00416 0.01070 -2.74776 D13 0.72126 -0.00029 0.00964 0.00304 0.01267 0.73394 D14 1.50441 -0.00003 0.00793 0.00447 0.01240 1.51681 D15 -1.29905 0.00001 0.01102 0.00335 0.01437 -1.28468 D16 -1.51954 0.00002 -0.00766 -0.00413 -0.01176 -1.53130 D17 0.67296 0.00050 -0.00830 -0.00309 -0.01142 0.66155 D18 2.69919 0.00028 -0.00892 -0.00346 -0.01239 2.68681 D19 0.46363 -0.00003 0.01156 0.00300 0.01456 0.47819 D20 -3.03808 -0.00010 0.00657 0.00405 0.01061 -3.02747 D21 -1.65168 0.00009 0.00922 0.00448 0.01370 -1.63798 D22 1.12980 0.00002 0.00423 0.00552 0.00976 1.13956 D23 2.61068 0.00032 0.01002 0.00457 0.01458 2.62526 D24 -0.89103 0.00025 0.00503 0.00561 0.01064 -0.88039 D25 1.72076 -0.00073 -0.00920 -0.00482 -0.01404 1.70672 D26 -0.46969 -0.00164 -0.00901 -0.00574 -0.01473 -0.48443 D27 -2.50215 -0.00099 -0.00817 -0.00527 -0.01343 -2.51559 D28 -0.55340 0.00007 -0.00160 0.00178 0.00020 -0.55320 D29 2.77649 -0.00009 -0.00221 -0.00046 -0.00265 2.77384 D30 2.96291 0.00018 0.00359 0.00066 0.00426 2.96717 D31 0.00961 0.00001 0.00299 -0.00158 0.00141 0.01102 D32 0.02852 0.00010 -0.00562 -0.00317 -0.00878 0.01974 D33 -2.93470 -0.00014 -0.01009 -0.00113 -0.01123 -2.94593 D34 2.98386 0.00028 -0.00500 -0.00110 -0.00609 2.97777 D35 0.02065 0.00004 -0.00948 0.00094 -0.00854 0.01211 D36 0.56221 -0.00016 0.00359 -0.00025 0.00332 0.56554 D37 -2.93107 -0.00023 0.00054 0.00091 0.00144 -2.92963 D38 -2.76006 0.00005 0.00818 -0.00245 0.00573 -2.75433 D39 0.02985 -0.00001 0.00514 -0.00129 0.00385 0.03370 D40 0.26827 -0.00007 0.01075 0.00500 0.01573 0.28400 D41 -0.53391 -0.00053 0.01711 0.00677 0.02388 -0.51003 D42 0.00509 -0.00006 -0.00002 -0.00045 -0.00047 0.00461 D43 -2.67248 -0.00015 0.00118 -0.00145 -0.00030 -2.67278 D44 2.74561 0.00001 -0.00959 -0.00159 -0.01118 2.73443 D45 0.06804 -0.00008 -0.00839 -0.00259 -0.01100 0.05704 D46 -0.01214 0.00012 0.00189 0.00086 0.00276 -0.00938 D47 3.11326 0.00005 0.00456 0.00148 0.00603 3.11929 D48 -2.78329 0.00015 0.01055 0.00193 0.01249 -2.77080 D49 0.34210 0.00008 0.01322 0.00254 0.01577 0.35787 D50 1.28239 -0.00042 -0.00169 -0.00375 -0.00549 1.27690 D51 -2.30922 -0.00040 -0.01213 -0.00492 -0.01709 -2.32631 D52 0.00356 -0.00001 -0.00186 -0.00011 -0.00197 0.00159 D53 -3.11875 -0.00007 -0.00269 0.00021 -0.00248 -3.12122 D54 2.72299 -0.00002 -0.00329 0.00056 -0.00272 2.72027 D55 -0.39932 -0.00008 -0.00412 0.00089 -0.00323 -0.40254 D56 -1.13569 -0.00003 -0.01315 -0.00359 -0.01674 -1.15243 D57 2.52286 -0.00006 -0.01167 -0.00445 -0.01614 2.50671 D58 -0.01115 0.00008 0.00304 0.00065 0.00369 -0.00746 D59 3.11514 0.00013 0.00369 0.00040 0.00408 3.11922 D60 0.01429 -0.00012 -0.00304 -0.00093 -0.00397 0.01031 D61 -3.11452 -0.00006 -0.00514 -0.00141 -0.00655 -3.12107 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.032798 0.001800 NO RMS Displacement 0.010444 0.001200 NO Predicted change in Energy=-2.233823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.681513 3.433061 -0.107973 2 6 0 -5.790028 3.316691 1.407322 3 6 0 -4.485644 3.057424 2.082292 4 6 0 -3.295449 3.479558 1.515673 5 6 0 -3.201565 3.522676 0.111460 6 6 0 -4.312807 3.163201 -0.628120 7 1 0 -6.422591 2.743187 -0.596222 8 1 0 -6.204694 4.274926 1.827001 9 1 0 -4.537575 2.855436 3.165550 10 1 0 -2.391416 3.608057 2.130152 11 1 0 -2.222606 3.673356 -0.368313 12 1 0 -4.226853 2.990186 -1.713288 13 1 0 -5.958150 4.478237 -0.421999 14 1 0 -6.527862 2.508888 1.665423 15 6 0 -4.291799 1.039192 0.013256 16 6 0 -4.319287 1.010667 1.409526 17 6 0 -2.938041 0.677116 1.865688 18 8 0 -2.110638 0.514528 0.738531 19 6 0 -2.902325 0.719006 -0.410345 20 1 0 -5.133105 0.899311 -0.668597 21 1 0 -5.175850 0.795388 2.054032 22 8 0 -2.337422 0.591653 -1.484124 23 8 0 -2.411812 0.509011 2.953404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523626 0.000000 3 C 2.523583 1.491383 0.000000 4 C 2.886467 2.502237 1.384131 0.000000 5 C 2.491250 2.902039 2.397811 1.408008 0.000000 6 C 1.488870 2.519676 2.717977 2.393940 1.382411 7 H 1.124059 2.177895 3.320383 3.844653 3.388721 8 H 2.174070 1.125297 2.121937 3.032036 3.539456 9 H 3.515424 2.207434 1.103152 2.157429 3.399647 10 H 3.983035 3.486824 2.165936 1.100624 2.176867 11 H 3.477005 4.000824 3.392076 2.176685 1.100567 12 H 2.211156 3.505471 3.804987 3.396055 2.159738 13 H 1.125847 2.173446 3.233954 3.441208 2.965879 14 H 2.171483 1.124082 2.155302 3.378330 3.808782 15 C 2.770671 3.061881 2.896851 3.034033 2.714028 16 C 3.166459 2.735111 2.160903 2.674871 3.040472 17 C 4.360873 3.912964 2.847430 2.846741 3.353203 18 O 4.688876 4.673041 3.729969 3.286203 3.260720 19 C 3.896333 4.288439 3.766741 3.388914 2.867471 20 H 2.652346 3.253415 3.555847 3.847816 3.349833 21 H 3.447794 2.674400 2.365162 3.321221 3.887093 22 O 4.598950 5.263723 4.838823 4.272774 3.447250 23 O 5.349117 4.656799 3.399121 3.416436 4.216934 6 7 8 9 10 6 C 0.000000 7 H 2.151423 0.000000 8 H 3.292839 2.875015 0.000000 9 H 3.812765 4.209135 2.566311 0.000000 10 H 3.390827 4.942822 3.883002 2.498897 0.000000 11 H 2.167187 4.307788 4.586755 4.303053 2.505013 12 H 1.102230 2.475907 4.253947 4.890580 4.303792 13 H 2.116355 1.804566 2.271590 4.185932 4.471273 14 H 3.254986 2.276184 1.802618 2.516291 4.305152 15 C 2.218834 2.795593 4.173585 3.646383 3.832985 16 C 2.964026 3.383569 3.792681 2.556255 3.313974 17 C 3.780170 4.740436 4.859707 2.998871 2.993185 18 O 3.705773 5.034026 5.664508 4.154551 3.403729 19 C 2.830367 4.064988 5.343774 4.474975 3.880950 20 H 2.408262 2.251197 4.332561 4.345315 4.763104 21 H 3.680397 3.517403 3.635553 2.426245 3.958532 22 O 3.353767 4.701710 6.283776 5.620041 4.707930 23 O 4.846218 5.803252 5.462312 3.173260 3.206594 11 12 13 14 15 11 H 0.000000 12 H 2.508523 0.000000 13 H 3.821650 2.622807 0.000000 14 H 4.901765 4.116064 2.925788 0.000000 15 C 3.371346 2.606060 3.846194 3.144781 0.000000 16 C 3.827101 3.698515 4.250224 2.681036 1.396832 17 C 3.805268 4.452011 5.366851 4.035135 2.322771 18 O 3.349006 4.076600 5.644570 4.934417 2.357701 19 C 3.031826 2.934330 4.844587 4.544998 1.487479 20 H 4.031936 2.506876 3.681062 3.159705 1.091919 21 H 4.782479 4.462111 4.506229 2.216989 2.237354 22 O 3.279499 3.061931 5.416947 5.581687 2.502404 23 O 4.591589 5.588257 6.302747 4.753974 3.529860 16 17 18 19 20 16 C 0.000000 17 C 1.492374 0.000000 18 O 2.361042 1.407662 0.000000 19 C 2.324818 2.276699 1.410141 0.000000 20 H 2.234569 3.360101 3.356095 2.252905 0.000000 21 H 1.093358 2.248833 3.347379 3.353789 2.724947 22 O 3.532220 3.404304 2.235526 1.219974 2.928409 23 O 2.504731 1.219960 2.235262 3.405805 4.547160 21 22 23 21 H 0.000000 22 O 4.540565 0.000000 23 O 2.920751 4.438921 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438578 0.760439 -0.443653 2 6 0 -2.390339 -0.758887 -0.547375 3 6 0 -1.298573 -1.379040 0.257411 4 6 0 -0.814373 -0.758955 1.396210 5 6 0 -0.816095 0.648259 1.443486 6 6 0 -1.324137 1.336961 0.357832 7 1 0 -2.446825 1.211641 -1.473147 8 1 0 -3.365070 -1.189324 -0.185551 9 1 0 -1.159479 -2.464903 0.121399 10 1 0 -0.280407 -1.333167 2.168566 11 1 0 -0.273890 1.170634 2.246222 12 1 0 -1.164905 2.423592 0.264083 13 1 0 -3.401110 1.069539 0.051847 14 1 0 -2.291862 -1.054007 -1.627544 15 6 0 0.264741 0.682372 -1.045807 16 6 0 0.300618 -0.713956 -1.034779 17 6 0 1.493811 -1.112723 -0.231999 18 8 0 2.147553 0.047749 0.223456 19 6 0 1.432541 1.162982 -0.259773 20 1 0 -0.219923 1.326507 -1.782338 21 1 0 -0.107141 -1.396103 -1.785672 22 8 0 1.883560 2.259105 0.029071 23 8 0 2.000501 -2.177993 0.079074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614270 0.8604034 0.6514161 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9429521049 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.516893962429E-01 A.U. after 13 cycles Convg = 0.7538D-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 -0.000050455 -0.002384060 0.000566555 2 6 0.000288613 -0.001577977 -0.001146772 3 6 -0.001169232 0.010418115 0.004345843 4 6 -0.000109640 0.000427208 -0.000959501 5 6 -0.000382323 -0.000394381 0.001079968 6 6 0.000460231 0.007793427 -0.002706115 7 1 0.000510437 0.000860510 0.000344919 8 1 0.000150341 0.000189594 -0.000311653 9 1 -0.000070858 -0.000143535 -0.000055063 10 1 0.000094736 0.000248270 -0.000047672 11 1 0.000056249 -0.000112788 0.000050776 12 1 -0.000100978 0.000037511 -0.000013597 13 1 -0.000164006 -0.000009507 0.000044150 14 1 0.000593062 0.000752364 0.000861107 15 6 -0.001216520 -0.007023824 0.000509126 16 6 0.000264399 -0.009315364 -0.002242355 17 6 0.000074107 -0.000174230 0.000289841 18 8 0.000187929 -0.000236874 -0.000079524 19 6 0.000253002 0.000329846 0.000126715 20 1 -0.000071900 0.000307387 0.000286286 21 1 -0.000435283 0.000161097 -0.000732951 22 8 0.000481193 -0.000164864 -0.000872501 23 8 0.000356895 0.000012074 0.000662420 ------------------------------------------------------------------- Cartesian Forces: Max 0.010418115 RMS 0.002279435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009922177 RMS 0.001152979 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.54D-05 DEPred=-2.23D-05 R= 2.03D+00 SS= 1.41D+00 RLast= 9.82D-02 DXNew= 3.0382D+00 2.9467D-01 Trust test= 2.03D+00 RLast= 9.82D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00176 0.00802 0.01140 0.01416 0.01828 Eigenvalues --- 0.02107 0.02444 0.02559 0.02623 0.02904 Eigenvalues --- 0.03261 0.03328 0.03667 0.03812 0.04048 Eigenvalues --- 0.04641 0.04694 0.05835 0.06662 0.06987 Eigenvalues --- 0.07033 0.07321 0.09474 0.09756 0.10650 Eigenvalues --- 0.10791 0.11541 0.11816 0.11853 0.13569 Eigenvalues --- 0.15485 0.15599 0.17545 0.18732 0.24149 Eigenvalues --- 0.26273 0.28106 0.29635 0.31705 0.32475 Eigenvalues --- 0.33197 0.34174 0.35228 0.35767 0.36125 Eigenvalues --- 0.36477 0.36676 0.38726 0.40480 0.42080 Eigenvalues --- 0.44827 0.45112 0.48330 0.53010 0.59791 Eigenvalues --- 0.69540 0.75916 0.81608 0.98474 1.22533 Eigenvalues --- 1.337931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.62461435D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.27988 -2.78964 -0.16773 0.84639 -0.16889 Iteration 1 RMS(Cart)= 0.01984533 RMS(Int)= 0.00026823 Iteration 2 RMS(Cart)= 0.00036618 RMS(Int)= 0.00006457 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006457 Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000654 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87924 -0.00050 -0.00003 -0.00008 -0.00013 2.87911 R2 2.81356 0.00009 -0.00062 0.00025 -0.00037 2.81319 R3 2.12416 -0.00065 0.00096 -0.00026 0.00066 2.12483 R4 2.12754 0.00002 0.00012 0.00003 0.00014 2.12769 R5 2.81830 -0.00033 -0.00078 -0.00025 -0.00105 2.81725 R6 2.12650 -0.00001 0.00015 0.00017 0.00033 2.12683 R7 2.12421 -0.00048 -0.00035 0.00003 -0.00033 2.12388 R8 2.61563 0.00014 0.00057 0.00009 0.00065 2.61628 R9 2.08466 -0.00002 -0.00012 -0.00007 -0.00019 2.08446 R10 4.08352 0.00992 0.00000 0.00000 0.00000 4.08352 R11 2.66075 -0.00070 -0.00077 -0.00017 -0.00091 2.65984 R12 2.07988 0.00008 -0.00001 -0.00010 -0.00011 2.07977 R13 2.61238 0.00001 0.00127 -0.00043 0.00088 2.61326 R14 2.07977 0.00001 -0.00007 0.00030 0.00023 2.08000 R15 2.08291 0.00000 0.00014 -0.00011 0.00002 2.08294 R16 4.19299 0.00692 0.00000 0.00000 0.00000 4.19299 R17 4.25415 -0.00038 -0.01058 -0.00643 -0.01716 4.23699 R18 4.18950 -0.00024 0.00867 -0.00069 0.00802 4.19753 R19 2.63963 0.00116 0.00204 -0.00037 0.00164 2.64127 R20 2.81093 0.00080 -0.00006 0.00031 0.00024 2.81117 R21 2.06343 -0.00068 -0.00122 0.00022 -0.00105 2.06238 R22 2.82018 0.00065 -0.00055 -0.00033 -0.00088 2.81930 R23 2.06615 -0.00005 -0.00018 -0.00003 -0.00019 2.06596 R24 2.66010 0.00060 0.00017 0.00016 0.00035 2.66045 R25 2.30539 0.00074 0.00041 -0.00007 0.00034 2.30573 R26 2.66478 0.00053 0.00007 0.00018 0.00026 2.66504 R27 2.30542 0.00101 0.00022 0.00008 0.00030 2.30571 A1 1.98131 -0.00002 0.00042 0.00070 0.00088 1.98219 A2 1.91575 -0.00005 0.00178 -0.00003 0.00190 1.91765 A3 1.90795 -0.00009 0.00025 -0.00053 -0.00023 1.90772 A4 1.92100 0.00080 0.00053 -0.00090 -0.00034 1.92066 A5 1.87204 -0.00025 -0.00081 0.00078 0.00008 1.87212 A6 1.86148 -0.00043 -0.00244 -0.00006 -0.00258 1.85890 A7 1.98351 0.00058 0.00176 -0.00007 0.00156 1.98507 A8 1.90934 -0.00006 0.00011 -0.00024 -0.00012 1.90922 A9 1.90709 -0.00030 0.00010 0.00094 0.00114 1.90824 A10 1.87710 -0.00070 -0.00151 -0.00030 -0.00174 1.87535 A11 1.92329 0.00049 -0.00076 0.00029 -0.00052 1.92277 A12 1.85921 -0.00004 0.00018 -0.00070 -0.00049 1.85872 A13 2.11038 -0.00063 -0.00252 -0.00137 -0.00395 2.10643 A14 2.02092 0.00024 0.00124 0.00023 0.00153 2.02245 A15 2.09244 0.00036 0.00055 0.00056 0.00117 2.09361 A16 2.06569 0.00014 0.00062 -0.00092 -0.00035 2.06535 A17 2.10988 0.00006 -0.00069 0.00116 0.00050 2.11038 A18 2.09261 -0.00019 0.00092 -0.00097 -0.00002 2.09258 A19 2.06234 0.00049 0.00028 0.00144 0.00172 2.06406 A20 2.09239 -0.00028 -0.00069 0.00043 -0.00026 2.09213 A21 2.11461 -0.00017 0.00095 -0.00163 -0.00069 2.11392 A22 2.10010 -0.00053 0.00324 -0.00084 0.00231 2.10241 A23 2.03095 0.00020 -0.00115 0.00024 -0.00084 2.03011 A24 2.10000 0.00031 -0.00191 0.00082 -0.00105 2.09895 A25 1.71026 0.00184 0.01270 0.00304 0.01560 1.72586 A26 1.76744 0.00155 -0.00783 -0.00159 -0.00976 1.75768 A27 1.87407 -0.00008 -0.00059 -0.00055 -0.00110 1.87298 A28 2.22235 -0.00012 -0.00225 -0.00040 -0.00269 2.21966 A29 2.11100 0.00025 -0.00193 0.00133 -0.00057 2.11044 A30 1.86700 0.00007 -0.00024 0.00091 0.00064 1.86764 A31 2.22518 -0.00018 -0.00172 -0.00168 -0.00345 2.22174 A32 2.09544 0.00011 0.00220 0.00095 0.00325 2.09868 A33 1.90189 -0.00023 0.00062 -0.00058 0.00004 1.90193 A34 2.34978 0.00013 -0.00044 0.00048 0.00005 2.34982 A35 2.03138 0.00010 -0.00016 0.00011 -0.00005 2.03134 A36 1.88140 0.00042 -0.00038 0.00021 -0.00018 1.88122 A37 1.90036 -0.00018 0.00066 0.00002 0.00065 1.90101 A38 2.35415 0.00013 -0.00074 0.00006 -0.00066 2.35349 A39 2.02861 0.00005 0.00013 -0.00011 0.00004 2.02865 A40 1.89266 -0.00018 -0.01501 -0.00133 -0.01647 1.87619 A41 1.79493 0.00025 0.01219 0.00422 0.01619 1.81111 D1 0.07627 0.00003 -0.03073 -0.00650 -0.03721 0.03906 D2 2.17431 -0.00053 -0.03140 -0.00710 -0.03849 2.13582 D3 -2.07966 -0.00079 -0.03107 -0.00754 -0.03851 -2.11816 D4 2.23422 0.00102 -0.02837 -0.00719 -0.03557 2.19865 D5 -1.95093 0.00046 -0.02904 -0.00779 -0.03685 -1.98777 D6 0.07829 0.00020 -0.02871 -0.00823 -0.03686 0.04143 D7 -2.01289 0.00042 -0.03015 -0.00759 -0.03773 -2.05062 D8 0.08515 -0.00014 -0.03082 -0.00818 -0.03901 0.04614 D9 2.11437 -0.00039 -0.03049 -0.00863 -0.03903 2.07534 D10 -0.59268 0.00023 0.02323 0.00453 0.02774 -0.56494 D11 2.88902 0.00021 0.02300 0.00366 0.02665 2.91567 D12 -2.74776 -0.00030 0.02018 0.00475 0.02487 -2.72289 D13 0.73394 -0.00032 0.01995 0.00388 0.02378 0.75772 D14 1.51681 -0.00007 0.02325 0.00485 0.02805 1.54486 D15 -1.28468 -0.00009 0.02302 0.00398 0.02697 -1.25771 D16 -1.53130 -0.00008 -0.01815 -0.00543 -0.02354 -1.55485 D17 0.66155 0.00042 -0.01597 -0.00518 -0.02131 0.64024 D18 2.68681 0.00029 -0.01801 -0.00475 -0.02281 2.66400 D19 0.47819 -0.00010 0.01985 0.00716 0.02697 0.50515 D20 -3.02747 -0.00012 0.01802 0.00558 0.02359 -3.00388 D21 -1.63798 0.00011 0.01965 0.00772 0.02736 -1.61062 D22 1.13956 0.00008 0.01782 0.00614 0.02398 1.16353 D23 2.62526 0.00030 0.02068 0.00856 0.02920 2.65446 D24 -0.88039 0.00028 0.01885 0.00698 0.02582 -0.85457 D25 1.70672 -0.00076 -0.02249 -0.00710 -0.02963 1.67710 D26 -0.48443 -0.00162 -0.02427 -0.00787 -0.03205 -0.51648 D27 -2.51559 -0.00101 -0.02220 -0.00728 -0.02945 -2.54503 D28 -0.55320 -0.00001 0.00303 -0.00430 -0.00123 -0.55443 D29 2.77384 -0.00005 -0.00230 0.00027 -0.00200 2.77183 D30 2.96717 0.00005 0.00483 -0.00257 0.00227 2.96944 D31 0.01102 0.00001 -0.00050 0.00200 0.00150 0.01252 D32 0.01974 0.00023 -0.01207 0.00112 -0.01094 0.00880 D33 -2.94593 0.00000 -0.01559 -0.00021 -0.01582 -2.96175 D34 2.97777 0.00029 -0.00698 -0.00317 -0.01012 2.96765 D35 0.01211 0.00007 -0.01050 -0.00449 -0.01501 -0.00290 D36 0.56554 -0.00027 -0.00035 -0.00145 -0.00185 0.56369 D37 -2.92963 -0.00028 0.00010 -0.00067 -0.00064 -2.93027 D38 -2.75433 -0.00005 0.00304 0.00012 0.00315 -2.75118 D39 0.03370 -0.00006 0.00349 0.00089 0.00436 0.03805 D40 0.28400 -0.00007 0.02354 0.00913 0.03265 0.31665 D41 -0.51003 -0.00054 0.03460 0.01261 0.04724 -0.46279 D42 0.00461 -0.00013 -0.00178 -0.00015 -0.00194 0.00267 D43 -2.67278 -0.00019 -0.00302 -0.00097 -0.00407 -2.67685 D44 2.73443 0.00006 -0.01419 0.00115 -0.01305 2.72139 D45 0.05704 0.00000 -0.01543 0.00033 -0.01517 0.04187 D46 -0.00938 0.00016 0.00516 0.00061 0.00578 -0.00360 D47 3.11929 0.00000 0.01010 -0.00160 0.00847 3.12776 D48 -2.77080 0.00008 0.01671 -0.00014 0.01664 -2.75416 D49 0.35787 -0.00008 0.02164 -0.00236 0.01933 0.37720 D50 1.27690 -0.00047 -0.01159 -0.00757 -0.01924 1.25766 D51 -2.32631 -0.00034 -0.02521 -0.00656 -0.03190 -2.35820 D52 0.00159 0.00006 -0.00217 -0.00036 -0.00250 -0.00091 D53 -3.12122 -0.00003 -0.00416 -0.00116 -0.00532 -3.12654 D54 2.72027 0.00002 -0.00222 -0.00044 -0.00263 2.71765 D55 -0.40254 -0.00007 -0.00421 -0.00125 -0.00544 -0.40799 D56 -1.15243 0.00004 -0.02262 -0.00865 -0.03132 -1.18375 D57 2.50671 -0.00001 -0.02326 -0.00943 -0.03278 2.47394 D58 -0.00746 0.00004 0.00539 0.00074 0.00611 -0.00135 D59 3.11922 0.00011 0.00696 0.00138 0.00835 3.12757 D60 0.01031 -0.00012 -0.00648 -0.00083 -0.00731 0.00300 D61 -3.12107 0.00001 -0.01037 0.00092 -0.00943 -3.13050 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.060787 0.001800 NO RMS Displacement 0.019855 0.001200 NO Predicted change in Energy=-1.721718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.688064 3.420617 -0.101222 2 6 0 -5.782217 3.327204 1.416554 3 6 0 -4.477149 3.052990 2.083013 4 6 0 -3.289119 3.474818 1.510807 5 6 0 -3.205988 3.528768 0.106772 6 6 0 -4.319461 3.167548 -0.629465 7 1 0 -6.421006 2.711019 -0.574050 8 1 0 -6.173191 4.299408 1.827217 9 1 0 -4.523669 2.844202 3.165125 10 1 0 -2.379952 3.595371 2.119190 11 1 0 -2.232116 3.694143 -0.378763 12 1 0 -4.237648 3.004451 -1.716500 13 1 0 -5.987020 4.455226 -0.429725 14 1 0 -6.532759 2.538315 1.694954 15 6 0 -4.283639 1.040233 0.000191 16 6 0 -4.328592 1.009321 1.396827 17 6 0 -2.954431 0.672751 1.870325 18 8 0 -2.113247 0.507232 0.753612 19 6 0 -2.888362 0.720897 -0.405020 20 1 0 -5.115963 0.891532 -0.689883 21 1 0 -5.195957 0.795758 2.027130 22 8 0 -2.307874 0.602477 -1.471664 23 8 0 -2.441608 0.506471 2.964904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523560 0.000000 3 C 2.524351 1.490826 0.000000 4 C 2.890764 2.499242 1.384477 0.000000 5 C 2.493123 2.897087 2.397446 1.407528 0.000000 6 C 1.488677 2.520186 2.719472 2.395158 1.382876 7 H 1.124410 2.179504 3.309910 3.839106 3.386528 8 H 2.174051 1.125471 2.120270 3.016278 3.515411 9 H 3.515266 2.207880 1.103051 2.158370 3.399771 10 H 3.988029 3.484396 2.166500 1.100566 2.176373 11 H 3.477848 3.995125 3.392874 2.176197 1.100690 12 H 2.210436 3.507975 3.807364 3.396537 2.159526 13 H 1.125924 2.173274 3.249589 3.464900 2.979982 14 H 2.172145 1.123907 2.154301 3.381146 3.817162 15 C 2.765668 3.079295 2.902893 3.032859 2.713945 16 C 3.147485 2.736055 2.160903 2.678091 3.045011 17 C 4.348622 3.904920 2.833627 2.844793 3.366041 18 O 4.690189 4.674727 3.719708 3.280638 3.277524 19 C 3.901168 4.299461 3.762075 3.378621 2.871751 20 H 2.658964 3.288384 3.573365 3.854058 3.352264 21 H 3.414958 2.669218 2.369579 3.328661 3.888071 22 O 4.609307 5.276078 4.831821 4.255386 3.444016 23 O 5.332246 4.638275 3.377265 3.412295 4.229359 6 7 8 9 10 6 C 0.000000 7 H 2.151274 0.000000 8 H 3.279132 2.889718 0.000000 9 H 3.813813 4.195122 2.574596 0.000000 10 H 3.391140 4.936166 3.869053 2.500752 0.000000 11 H 2.167294 4.307142 4.556837 4.304969 2.504272 12 H 1.102243 2.481602 4.240421 4.892622 4.302643 13 H 2.116308 1.803172 2.269962 4.202349 4.499695 14 H 3.270710 2.278309 1.802285 2.508268 4.306175 15 C 2.218833 2.773016 4.186962 3.650852 3.826605 16 C 2.960386 3.340408 3.796373 2.555723 3.317628 17 C 3.786327 4.706022 4.849217 2.975603 2.988923 18 O 3.722575 5.017584 5.658300 4.133637 3.387113 19 C 2.843330 4.058168 5.345907 4.464144 3.859108 20 H 2.412118 2.242116 4.366593 4.361744 4.763128 21 H 3.667579 3.454722 3.642872 2.437853 3.971926 22 O 3.366804 4.708451 6.284153 5.606682 4.675130 23 O 4.850480 5.763665 5.441085 3.136886 3.203175 11 12 13 14 15 11 H 0.000000 12 H 2.507464 0.000000 13 H 3.831599 2.611674 0.000000 14 H 4.912410 4.137975 2.913184 0.000000 15 C 3.375736 2.609079 3.840379 3.189829 0.000000 16 C 3.841379 3.698867 4.238034 2.699084 1.397700 17 C 3.835224 4.466406 5.365998 4.039247 2.323626 18 O 3.384199 4.104952 5.656240 4.954140 2.358460 19 C 3.044920 2.958914 4.852577 4.581978 1.487605 20 H 4.033361 2.507948 3.677816 3.225934 1.091365 21 H 4.793048 4.451005 4.478127 2.221235 2.236196 22 O 3.280026 3.090865 5.428206 5.623574 2.502326 23 O 4.624418 5.601893 6.299692 4.741168 3.530935 16 17 18 19 20 16 C 0.000000 17 C 1.491911 0.000000 18 O 2.360841 1.407847 0.000000 19 C 2.324672 2.276812 1.410278 0.000000 20 H 2.233424 3.357790 3.353754 2.252215 0.000000 21 H 1.093259 2.250369 3.347864 3.353498 2.719877 22 O 3.532288 3.404682 2.235800 1.220131 2.929181 23 O 2.504483 1.220140 2.235539 3.406164 4.545098 21 22 23 21 H 0.000000 22 O 4.540918 0.000000 23 O 2.923961 4.439621 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433078 0.752704 -0.465146 2 6 0 -2.392707 -0.769016 -0.528174 3 6 0 -1.290514 -1.373779 0.273073 4 6 0 -0.807990 -0.737701 1.404157 5 6 0 -0.824182 0.669338 1.437527 6 6 0 -1.331362 1.344502 0.342416 7 1 0 -2.420112 1.178836 -1.505599 8 1 0 -3.362292 -1.185074 -0.136404 9 1 0 -1.143323 -2.459644 0.146769 10 1 0 -0.265619 -1.298614 2.180338 11 1 0 -0.296519 1.204719 2.241554 12 1 0 -1.181595 2.431901 0.242043 13 1 0 -3.403434 1.080251 0.002640 14 1 0 -2.315811 -1.095085 -1.600989 15 6 0 0.270149 0.688097 -1.045935 16 6 0 0.295141 -0.709345 -1.036021 17 6 0 1.485465 -1.118841 -0.235247 18 8 0 2.151350 0.035750 0.218128 19 6 0 1.441514 1.157431 -0.258155 20 1 0 -0.201348 1.334009 -1.788611 21 1 0 -0.121495 -1.384696 -1.788038 22 8 0 1.897168 2.249766 0.038332 23 8 0 1.981098 -2.188885 0.077955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606188 0.8607804 0.6515504 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9137028676 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.517745814925E-01 A.U. after 14 cycles Convg = 0.4717D-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 -0.000145939 -0.002078991 0.000400453 2 6 -0.000324374 -0.001612850 -0.001040479 3 6 -0.000779977 0.009976254 0.003996027 4 6 -0.000216763 0.000395641 -0.000949262 5 6 -0.000351906 -0.000212803 0.000766588 6 6 0.000688774 0.007191490 -0.002228118 7 1 0.000627786 0.000860238 0.000543176 8 1 0.000086735 0.000196837 -0.000344432 9 1 -0.000036459 -0.000188716 -0.000052745 10 1 0.000096416 0.000332674 0.000009296 11 1 0.000033349 -0.000373953 0.000045101 12 1 -0.000111963 -0.000046052 0.000011766 13 1 -0.000116979 0.000055126 0.000148509 14 1 0.000520235 0.000655116 0.000685844 15 6 -0.000830564 -0.006877406 0.001393667 16 6 0.000226679 -0.008851225 -0.002629293 17 6 0.000245332 -0.000317400 0.000447470 18 8 -0.000056324 0.000062885 -0.000157159 19 6 0.000493939 0.000441567 -0.000240111 20 1 -0.000305289 0.000585975 -0.000145346 21 1 -0.000316212 0.000181393 -0.000559174 22 8 0.000341738 -0.000295691 -0.000496884 23 8 0.000231765 -0.000080108 0.000395106 ------------------------------------------------------------------- Cartesian Forces: Max 0.009976254 RMS 0.002167726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009403548 RMS 0.001078407 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 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -8.52D-05 DEPred=-1.72D-05 R= 4.95D+00 SS= 1.41D+00 RLast= 1.89D-01 DXNew= 3.0382D+00 5.6689D-01 Trust test= 4.95D+00 RLast= 1.89D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00119 0.00786 0.01138 0.01459 0.01831 Eigenvalues --- 0.02141 0.02495 0.02575 0.02693 0.02924 Eigenvalues --- 0.03222 0.03289 0.03608 0.03851 0.04047 Eigenvalues --- 0.04329 0.04650 0.05763 0.06531 0.06970 Eigenvalues --- 0.07029 0.07460 0.09346 0.09740 0.10662 Eigenvalues --- 0.10855 0.11638 0.11818 0.12209 0.13582 Eigenvalues --- 0.14535 0.15487 0.17429 0.17680 0.23653 Eigenvalues --- 0.26087 0.28102 0.29654 0.31685 0.32444 Eigenvalues --- 0.33206 0.33639 0.35225 0.35624 0.36385 Eigenvalues --- 0.36521 0.36687 0.38867 0.40487 0.42137 Eigenvalues --- 0.44158 0.45763 0.46809 0.52975 0.59063 Eigenvalues --- 0.68675 0.72400 0.79933 0.97471 1.22467 Eigenvalues --- 1.267661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.35381329D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54956 -1.86038 -0.93557 1.47827 -0.23188 Iteration 1 RMS(Cart)= 0.02224082 RMS(Int)= 0.00038947 Iteration 2 RMS(Cart)= 0.00052069 RMS(Int)= 0.00010867 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010867 Iteration 1 RMS(Cart)= 0.00004674 RMS(Int)= 0.00001319 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00001528 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001556 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001565 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87911 -0.00060 -0.00041 -0.00080 -0.00120 2.87791 R2 2.81319 0.00028 -0.00004 0.00007 0.00004 2.81323 R3 2.12483 -0.00090 -0.00031 -0.00132 -0.00168 2.12315 R4 2.12769 0.00004 0.00050 0.00019 0.00068 2.12837 R5 2.81725 -0.00016 -0.00138 0.00060 -0.00081 2.81644 R6 2.12683 0.00001 0.00072 0.00021 0.00093 2.12777 R7 2.12388 -0.00043 -0.00127 -0.00035 -0.00165 2.12223 R8 2.61628 0.00012 0.00020 -0.00011 0.00006 2.61634 R9 2.08446 -0.00001 -0.00027 -0.00006 -0.00033 2.08413 R10 4.08352 0.00940 0.00000 0.00000 0.00000 4.08352 R11 2.65984 -0.00069 -0.00067 0.00003 -0.00061 2.65923 R12 2.07977 0.00012 0.00011 0.00011 0.00022 2.07999 R13 2.61326 -0.00025 -0.00036 -0.00015 -0.00044 2.61282 R14 2.08000 -0.00005 0.00034 -0.00015 0.00019 2.08019 R15 2.08294 -0.00001 -0.00012 0.00012 0.00001 2.08294 R16 4.19299 0.00644 0.00000 0.00000 0.00000 4.19299 R17 4.23699 -0.00046 -0.04769 0.00118 -0.04683 4.19016 R18 4.19753 0.00001 -0.01264 0.00520 -0.00729 4.19023 R19 2.64127 0.00069 0.00050 0.00079 0.00121 2.64248 R20 2.81117 0.00076 0.00054 0.00052 0.00102 2.81218 R21 2.06238 -0.00025 -0.00108 0.00104 -0.00021 2.06217 R22 2.81930 0.00064 -0.00062 0.00075 0.00016 2.81946 R23 2.06596 0.00001 -0.00046 0.00028 -0.00009 2.06586 R24 2.66045 0.00045 0.00061 -0.00021 0.00044 2.66089 R25 2.30573 0.00046 0.00019 0.00007 0.00027 2.30600 R26 2.66504 0.00027 0.00010 -0.00007 0.00004 2.66508 R27 2.30571 0.00063 0.00030 -0.00004 0.00026 2.30597 A1 1.98219 -0.00001 0.00261 -0.00022 0.00201 1.98419 A2 1.91765 -0.00010 0.00215 -0.00097 0.00150 1.91915 A3 1.90772 -0.00011 -0.00184 -0.00078 -0.00262 1.90511 A4 1.92066 0.00069 -0.00080 0.00263 0.00182 1.92248 A5 1.87212 -0.00014 0.00035 -0.00094 -0.00037 1.87174 A6 1.85890 -0.00037 -0.00290 0.00030 -0.00278 1.85612 A7 1.98507 0.00034 0.00087 0.00024 0.00106 1.98613 A8 1.90922 -0.00008 -0.00195 -0.00135 -0.00336 1.90586 A9 1.90824 -0.00017 0.00304 0.00260 0.00579 1.91403 A10 1.87535 -0.00058 -0.00223 0.00010 -0.00208 1.87327 A11 1.92277 0.00048 0.00048 -0.00120 -0.00090 1.92187 A12 1.85872 -0.00002 -0.00043 -0.00052 -0.00086 1.85786 A13 2.10643 -0.00041 -0.00371 -0.00045 -0.00419 2.10223 A14 2.02245 0.00015 0.00222 0.00018 0.00244 2.02489 A15 2.09361 0.00025 0.00194 0.00006 0.00207 2.09568 A16 2.06535 0.00012 0.00034 0.00058 0.00084 2.06618 A17 2.11038 0.00003 0.00044 -0.00072 -0.00024 2.11014 A18 2.09258 -0.00015 -0.00077 0.00055 -0.00018 2.09240 A19 2.06406 0.00035 0.00275 -0.00090 0.00188 2.06594 A20 2.09213 -0.00017 -0.00132 -0.00004 -0.00135 2.09078 A21 2.11392 -0.00016 -0.00118 0.00063 -0.00055 2.11337 A22 2.10241 -0.00034 0.00179 0.00251 0.00414 2.10654 A23 2.03011 0.00014 -0.00048 -0.00121 -0.00160 2.02851 A24 2.09895 0.00020 0.00039 -0.00053 -0.00011 2.09883 A25 1.72586 0.00174 0.01779 0.00060 0.01826 1.74412 A26 1.75768 0.00145 -0.01069 -0.00238 -0.01360 1.74408 A27 1.87298 0.00006 -0.00101 0.00030 -0.00059 1.87238 A28 2.21966 -0.00009 -0.00280 0.00206 -0.00083 2.21883 A29 2.11044 0.00011 0.00253 -0.00253 0.00017 2.11061 A30 1.86764 0.00003 0.00120 -0.00067 0.00046 1.86810 A31 2.22174 -0.00015 -0.00497 0.00118 -0.00385 2.21789 A32 2.09868 0.00012 0.00504 -0.00072 0.00446 2.10315 A33 1.90193 -0.00027 -0.00072 0.00033 -0.00038 1.90155 A34 2.34982 0.00019 0.00076 -0.00018 0.00057 2.35039 A35 2.03134 0.00009 0.00001 -0.00016 -0.00016 2.03118 A36 1.88122 0.00048 0.00026 0.00025 0.00052 1.88174 A37 1.90101 -0.00029 0.00028 -0.00021 0.00000 1.90100 A38 2.35349 0.00027 -0.00019 0.00031 0.00016 2.35365 A39 2.02865 0.00002 -0.00010 -0.00011 -0.00016 2.02849 A40 1.87619 -0.00005 -0.00933 -0.00309 -0.01268 1.86351 A41 1.81111 0.00037 0.02081 0.00245 0.02311 1.83422 D1 0.03906 0.00016 -0.03598 -0.00723 -0.04315 -0.00409 D2 2.13582 -0.00041 -0.03963 -0.00790 -0.04750 2.08832 D3 -2.11816 -0.00057 -0.03952 -0.00782 -0.04717 -2.16533 D4 2.19865 0.00099 -0.03350 -0.00469 -0.03814 2.16052 D5 -1.98777 0.00042 -0.03715 -0.00536 -0.04248 -2.03026 D6 0.04143 0.00026 -0.03704 -0.00528 -0.04216 -0.00073 D7 -2.05062 0.00042 -0.03683 -0.00534 -0.04214 -2.09276 D8 0.04614 -0.00015 -0.04048 -0.00602 -0.04649 -0.00035 D9 2.07534 -0.00031 -0.04038 -0.00593 -0.04616 2.02918 D10 -0.56494 0.00008 0.03104 0.00672 0.03775 -0.52720 D11 2.91567 0.00005 0.02562 0.00440 0.03006 2.94573 D12 -2.72289 -0.00031 0.02694 0.00614 0.03290 -2.68999 D13 0.75772 -0.00034 0.02152 0.00382 0.02521 0.78293 D14 1.54486 -0.00015 0.03059 0.00495 0.03545 1.58031 D15 -1.25771 -0.00019 0.02518 0.00263 0.02776 -1.22995 D16 -1.55485 -0.00015 -0.02270 -0.00778 -0.03054 -1.58538 D17 0.64024 0.00026 -0.01841 -0.00689 -0.02559 0.61464 D18 2.66400 0.00024 -0.02000 -0.00650 -0.02664 2.63735 D19 0.50515 -0.00020 0.02348 0.00406 0.02741 0.53256 D20 -3.00388 -0.00017 0.02542 0.00349 0.02885 -2.97503 D21 -1.61062 0.00009 0.02696 0.00554 0.03245 -1.57817 D22 1.16353 0.00012 0.02890 0.00497 0.03388 1.19742 D23 2.65446 0.00019 0.02846 0.00673 0.03510 2.68956 D24 -0.85457 0.00022 0.03040 0.00616 0.03654 -0.81804 D25 1.67710 -0.00078 -0.03083 -0.00622 -0.03697 1.64012 D26 -0.51648 -0.00143 -0.03440 -0.00753 -0.04179 -0.55827 D27 -2.54503 -0.00098 -0.03177 -0.00674 -0.03840 -2.58343 D28 -0.55443 -0.00007 0.00004 -0.00016 -0.00009 -0.55452 D29 2.77183 -0.00004 0.00000 -0.00269 -0.00265 2.76918 D30 2.96944 -0.00008 -0.00198 0.00042 -0.00159 2.96785 D31 0.01252 -0.00005 -0.00201 -0.00211 -0.00415 0.00837 D32 0.00880 0.00032 -0.00799 0.00000 -0.00795 0.00085 D33 -2.96175 0.00018 -0.00975 0.00198 -0.00778 -2.96953 D34 2.96765 0.00031 -0.00782 0.00237 -0.00542 2.96223 D35 -0.00290 0.00017 -0.00958 0.00435 -0.00525 -0.00815 D36 0.56369 -0.00030 -0.00773 -0.00302 -0.01081 0.55288 D37 -2.93027 -0.00028 -0.00225 -0.00071 -0.00306 -2.93333 D38 -2.75118 -0.00016 -0.00596 -0.00510 -0.01106 -2.76224 D39 0.03805 -0.00014 -0.00048 -0.00279 -0.00331 0.03474 D40 0.31665 0.00011 0.03119 0.01183 0.04313 0.35978 D41 -0.46279 -0.00041 0.04523 0.00994 0.05521 -0.40757 D42 0.00267 -0.00017 -0.00310 -0.00042 -0.00353 -0.00086 D43 -2.67685 -0.00021 -0.00772 0.00035 -0.00746 -2.68430 D44 2.72139 0.00006 -0.00494 -0.00159 -0.00659 2.71480 D45 0.04187 0.00001 -0.00956 -0.00081 -0.01051 0.03136 D46 -0.00360 0.00015 0.00648 -0.00084 0.00563 0.00203 D47 3.12776 -0.00006 0.00688 -0.00178 0.00504 3.13280 D48 -2.75416 0.00000 0.00961 -0.00104 0.00874 -2.74542 D49 0.37720 -0.00021 0.01002 -0.00198 0.00814 0.38534 D50 1.25766 -0.00051 -0.02575 -0.00807 -0.03386 1.22380 D51 -2.35820 -0.00028 -0.02874 -0.00857 -0.03750 -2.39570 D52 -0.00091 0.00014 -0.00124 0.00155 0.00034 -0.00057 D53 -3.12654 0.00004 -0.00493 0.00182 -0.00313 -3.12967 D54 2.71765 0.00009 -0.00011 0.00145 0.00141 2.71905 D55 -0.40799 0.00000 -0.00379 0.00171 -0.00206 -0.41004 D56 -1.18375 0.00022 -0.02770 -0.00591 -0.03376 -1.21751 D57 2.47394 0.00021 -0.03150 -0.00515 -0.03684 2.43710 D58 -0.00135 -0.00004 0.00528 -0.00207 0.00319 0.00184 D59 3.12757 0.00003 0.00822 -0.00228 0.00595 3.13352 D60 0.00300 -0.00006 -0.00720 0.00181 -0.00538 -0.00238 D61 -3.13050 0.00010 -0.00753 0.00255 -0.00492 -3.13542 Item Value Threshold Converged? Maximum Force 0.001097 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.079238 0.001800 NO RMS Displacement 0.022247 0.001200 NO Predicted change in Energy=-6.490928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.694131 3.401747 -0.092661 2 6 0 -5.773779 3.335389 1.426732 3 6 0 -4.467632 3.050306 2.085511 4 6 0 -3.282938 3.472746 1.506795 5 6 0 -3.209558 3.536175 0.102935 6 6 0 -4.324610 3.174470 -0.630233 7 1 0 -6.414710 2.669089 -0.546839 8 1 0 -6.139969 4.324126 1.821830 9 1 0 -4.508072 2.832499 3.165910 10 1 0 -2.369339 3.589038 2.109553 11 1 0 -2.239071 3.709670 -0.386751 12 1 0 -4.247851 3.022317 -1.719226 13 1 0 -6.022175 4.423147 -0.435661 14 1 0 -6.535775 2.569037 1.732134 15 6 0 -4.275185 1.043037 -0.015601 16 6 0 -4.339161 1.011545 1.380918 17 6 0 -2.973271 0.668229 1.873386 18 8 0 -2.117546 0.499742 0.767928 19 6 0 -2.874194 0.722013 -0.401269 20 1 0 -5.098224 0.892928 -0.716248 21 1 0 -5.218997 0.804583 1.995866 22 8 0 -2.277581 0.607404 -1.459557 23 8 0 -2.475265 0.501515 2.974876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522926 0.000000 3 C 2.524331 1.490397 0.000000 4 C 2.894331 2.495910 1.384510 0.000000 5 C 2.495883 2.892747 2.397796 1.407206 0.000000 6 C 1.488700 2.521327 2.722340 2.396025 1.382645 7 H 1.123522 2.179389 3.296318 3.830311 3.383349 8 H 2.171366 1.125965 2.118693 2.997787 3.487517 9 H 3.514124 2.208993 1.102877 2.159521 3.400457 10 H 3.992376 3.481493 2.166482 1.100683 2.176069 11 H 3.481199 3.990359 3.393128 2.175156 1.100789 12 H 2.209390 3.510487 3.811182 3.397227 2.159253 13 H 1.126285 2.171043 3.264599 3.489960 2.997936 14 H 2.175235 1.123033 2.152606 3.383551 3.827971 15 C 2.753700 3.095317 2.912187 3.034094 2.713918 16 C 3.117763 2.731388 2.160904 2.681225 3.046802 17 C 4.329035 3.893082 2.820000 2.845276 3.378674 18 O 4.685532 4.673645 3.710028 3.277623 3.294637 19 C 3.902341 4.310327 3.760860 3.372582 2.878575 20 H 2.652950 3.318789 3.591905 3.859099 3.350355 21 H 3.366446 2.652673 2.369780 3.332658 3.883636 22 O 4.620560 5.291122 4.830280 4.245017 3.447849 23 O 5.308694 4.616036 3.355120 3.411130 4.242215 6 7 8 9 10 6 C 0.000000 7 H 2.151949 0.000000 8 H 3.260345 2.902624 0.000000 9 H 3.815927 4.176898 2.587391 0.000000 10 H 3.391368 4.926231 3.852375 2.502483 0.000000 11 H 2.166840 4.306321 4.524642 4.305716 2.502609 12 H 1.102247 2.488883 4.220651 4.895742 4.302270 13 H 2.116313 1.800879 2.262729 4.218291 4.529576 14 H 3.291895 2.284379 1.801401 2.497340 4.306046 15 C 2.218833 2.739312 4.197513 3.657652 3.825003 16 C 2.953504 3.282012 3.796118 2.555504 3.324843 17 C 3.791499 4.658802 4.836964 2.951321 2.991928 18 O 3.739004 4.990020 5.649470 4.111774 3.377441 19 C 2.858439 4.043211 5.346277 4.455162 3.844338 20 H 2.410666 2.217337 4.393199 4.379654 4.764554 21 H 3.648655 3.372159 3.642205 2.446806 3.985808 22 O 3.386434 4.711628 6.284868 5.596524 4.651570 23 O 4.854027 5.711400 5.419587 3.098755 3.208240 11 12 13 14 15 11 H 0.000000 12 H 2.506619 0.000000 13 H 3.850106 2.599632 0.000000 14 H 4.924670 4.165566 2.898421 0.000000 15 C 3.375566 2.611634 3.827998 3.239370 0.000000 16 C 3.849015 3.696273 4.215629 2.715557 1.398338 17 C 3.859745 4.480306 5.359750 4.040353 2.324593 18 O 3.413457 4.133705 5.664615 4.973170 2.358918 19 C 3.054453 2.985857 4.858946 4.622779 1.488144 20 H 4.027079 2.502678 3.659899 3.297039 1.091253 21 H 4.795451 4.434340 4.432992 2.217376 2.234645 22 O 3.282751 3.127490 5.443367 5.671606 2.503040 23 O 4.652804 5.615256 6.292180 4.723007 3.532126 16 17 18 19 20 16 C 0.000000 17 C 1.491994 0.000000 18 O 2.360778 1.408081 0.000000 19 C 2.325113 2.277447 1.410298 0.000000 20 H 2.233462 3.357398 3.352882 2.252717 0.000000 21 H 1.093209 2.253193 3.349591 3.354277 2.716238 22 O 3.532951 3.405319 2.235820 1.220269 2.930881 23 O 2.504983 1.220281 2.235752 3.406776 4.545054 21 22 23 21 H 0.000000 22 O 4.542110 0.000000 23 O 2.928887 4.440101 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419886 0.750506 -0.490888 2 6 0 -2.395253 -0.772086 -0.511174 3 6 0 -1.287695 -1.366333 0.289744 4 6 0 -0.806868 -0.715639 1.413252 5 6 0 -0.831327 0.691212 1.433274 6 6 0 -1.335360 1.355288 0.330251 7 1 0 -2.378435 1.148761 -1.540638 8 1 0 -3.362519 -1.163700 -0.088286 9 1 0 -1.133770 -2.452006 0.171601 10 1 0 -0.261479 -1.265865 2.195112 11 1 0 -0.310883 1.235924 2.235872 12 1 0 -1.192861 2.443100 0.223913 13 1 0 -3.399800 1.098523 -0.058257 14 1 0 -2.342190 -1.135106 -1.572590 15 6 0 0.277155 0.696036 -1.043941 16 6 0 0.284363 -0.702260 -1.035830 17 6 0 1.471949 -1.128601 -0.239641 18 8 0 2.153961 0.016953 0.213412 19 6 0 1.454905 1.148731 -0.254926 20 1 0 -0.183931 1.348064 -1.787642 21 1 0 -0.147595 -1.367931 -1.787761 22 8 0 1.922659 2.234553 0.047155 23 8 0 1.953577 -2.205365 0.072927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593352 0.8613205 0.6518850 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9097559759 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.518593265766E-01 A.U. after 14 cycles Convg = 0.5398D-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 -0.000029327 -0.000756369 0.000162673 2 6 -0.000441832 -0.000782777 -0.000333969 3 6 -0.000391377 0.009846196 0.003317546 4 6 -0.000197554 0.000401794 -0.000295149 5 6 -0.000341314 -0.000188369 0.000330573 6 6 0.000513162 0.006571092 -0.001922987 7 1 0.000382565 0.000381815 0.000303601 8 1 0.000015268 0.000087667 -0.000164891 9 1 0.000001340 -0.000098010 -0.000025371 10 1 0.000080356 0.000282374 -0.000035174 11 1 -0.000021560 -0.000303282 -0.000028302 12 1 -0.000075121 -0.000060625 0.000020260 13 1 -0.000058116 0.000058780 0.000123067 14 1 0.000138564 0.000289708 0.000253611 15 6 -0.000263568 -0.006838026 0.002381368 16 6 0.000594181 -0.009356144 -0.003294028 17 6 0.000112039 -0.000257426 0.000321768 18 8 -0.000174339 0.000265287 -0.000124372 19 6 0.000333085 0.000350496 -0.000320241 20 1 -0.000226921 0.000533506 -0.000314322 21 1 -0.000092167 -0.000002026 -0.000349860 22 8 0.000103491 -0.000262722 -0.000111924 23 8 0.000039147 -0.000162938 0.000106123 ------------------------------------------------------------------- Cartesian Forces: Max 0.009846196 RMS 0.002121993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009463263 RMS 0.001063374 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 15 23 24 25 26 27 DE= -8.47D-05 DEPred=-6.49D-06 R= 1.31D+01 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 3.0382D+00 6.7988D-01 Trust test= 1.31D+01 RLast= 2.27D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00120 0.00757 0.01144 0.01493 0.01852 Eigenvalues --- 0.02086 0.02466 0.02553 0.02794 0.03089 Eigenvalues --- 0.03096 0.03272 0.03420 0.03878 0.04024 Eigenvalues --- 0.04060 0.04685 0.05764 0.06523 0.06962 Eigenvalues --- 0.07028 0.07414 0.08930 0.09649 0.10580 Eigenvalues --- 0.10830 0.11674 0.11830 0.12038 0.13230 Eigenvalues --- 0.13859 0.15623 0.17044 0.17704 0.23591 Eigenvalues --- 0.26029 0.28055 0.29904 0.31668 0.32346 Eigenvalues --- 0.33032 0.33218 0.35213 0.35449 0.36395 Eigenvalues --- 0.36517 0.36701 0.38912 0.39995 0.40653 Eigenvalues --- 0.42302 0.45223 0.46914 0.52129 0.56805 Eigenvalues --- 0.68305 0.70470 0.79133 0.98891 1.22393 Eigenvalues --- 1.262681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.14657867D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55640 -0.51291 -1.29308 1.55856 -0.30897 Iteration 1 RMS(Cart)= 0.00560381 RMS(Int)= 0.00009041 Iteration 2 RMS(Cart)= 0.00004020 RMS(Int)= 0.00008560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008560 Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87791 -0.00031 -0.00089 0.00025 -0.00060 2.87731 R2 2.81323 0.00023 0.00042 0.00019 0.00062 2.81385 R3 2.12315 -0.00049 -0.00189 0.00030 -0.00151 2.12164 R4 2.12837 0.00003 0.00045 -0.00006 0.00039 2.12877 R5 2.81644 -0.00003 -0.00003 -0.00002 -0.00003 2.81641 R6 2.12777 0.00001 0.00049 0.00010 0.00059 2.12836 R7 2.12223 0.00010 -0.00089 -0.00021 -0.00110 2.12112 R8 2.61634 -0.00006 -0.00035 -0.00008 -0.00044 2.61590 R9 2.08413 -0.00001 -0.00016 0.00006 -0.00010 2.08403 R10 4.08352 0.00946 0.00000 0.00000 0.00000 4.08352 R11 2.65923 -0.00041 0.00017 -0.00016 -0.00003 2.65920 R12 2.07999 0.00008 0.00016 -0.00002 0.00014 2.08013 R13 2.61282 -0.00035 -0.00128 -0.00010 -0.00141 2.61141 R14 2.08019 -0.00005 0.00017 -0.00001 0.00016 2.08035 R15 2.08294 -0.00002 -0.00003 -0.00015 -0.00018 2.08276 R16 4.19299 0.00658 0.00000 0.00000 0.00000 4.19299 R17 4.19016 -0.00032 -0.02786 0.00073 -0.02705 4.16311 R18 4.19023 0.00049 -0.01586 0.00290 -0.01291 4.17732 R19 2.64248 -0.00006 -0.00051 -0.00028 -0.00077 2.64171 R20 2.81218 0.00030 0.00079 -0.00012 0.00066 2.81285 R21 2.06217 0.00002 0.00053 0.00000 0.00052 2.06269 R22 2.81946 0.00022 0.00042 -0.00014 0.00029 2.81975 R23 2.06586 -0.00002 0.00026 -0.00050 -0.00021 2.06566 R24 2.66089 0.00019 0.00016 0.00018 0.00034 2.66123 R25 2.30600 0.00013 -0.00013 0.00006 -0.00007 2.30592 R26 2.66508 0.00003 -0.00015 0.00008 -0.00007 2.66501 R27 2.30597 0.00017 0.00003 0.00003 0.00006 2.30603 A1 1.98419 -0.00004 0.00097 0.00055 0.00178 1.98597 A2 1.91915 -0.00004 -0.00014 0.00028 0.00004 1.91919 A3 1.90511 0.00002 -0.00198 -0.00012 -0.00218 1.90293 A4 1.92248 0.00035 0.00133 -0.00093 0.00036 1.92284 A5 1.87174 -0.00003 -0.00007 0.00037 0.00022 1.87196 A6 1.85612 -0.00028 -0.00024 -0.00019 -0.00040 1.85572 A7 1.98613 0.00006 -0.00007 -0.00091 -0.00072 1.98541 A8 1.90586 0.00012 -0.00241 -0.00015 -0.00261 1.90325 A9 1.91403 -0.00035 0.00342 0.00038 0.00364 1.91767 A10 1.87327 -0.00048 -0.00016 -0.00082 -0.00109 1.87218 A11 1.92187 0.00062 -0.00059 0.00184 0.00126 1.92312 A12 1.85786 0.00002 -0.00033 -0.00037 -0.00067 1.85719 A13 2.10223 -0.00006 -0.00082 -0.00013 -0.00079 2.10145 A14 2.02489 -0.00002 0.00094 -0.00025 0.00060 2.02549 A15 2.09568 0.00008 0.00106 -0.00019 0.00080 2.09648 A16 2.06618 -0.00011 0.00029 -0.00043 -0.00007 2.06612 A17 2.11014 0.00017 0.00038 0.00038 0.00074 2.11088 A18 2.09240 -0.00008 -0.00100 0.00021 -0.00082 2.09158 A19 2.06594 0.00029 0.00118 0.00028 0.00152 2.06746 A20 2.09078 -0.00007 -0.00038 -0.00045 -0.00087 2.08992 A21 2.11337 -0.00020 -0.00106 0.00003 -0.00105 2.11232 A22 2.10654 -0.00019 0.00108 -0.00109 0.00010 2.10664 A23 2.02851 0.00007 -0.00039 0.00019 -0.00029 2.02822 A24 2.09883 0.00008 0.00106 0.00063 0.00162 2.10045 A25 1.74412 0.00145 0.00315 0.00006 0.00344 1.74756 A26 1.74408 0.00162 -0.00237 -0.00168 -0.00362 1.74047 A27 1.87238 0.00015 -0.00019 0.00037 0.00018 1.87257 A28 2.21883 -0.00009 0.00101 0.00029 0.00137 2.22019 A29 2.11061 -0.00002 0.00193 -0.00040 0.00157 2.11218 A30 1.86810 0.00005 0.00062 -0.00012 0.00049 1.86858 A31 2.21789 -0.00012 -0.00111 -0.00182 -0.00282 2.21506 A32 2.10315 0.00010 0.00123 0.00118 0.00230 2.10545 A33 1.90155 -0.00022 -0.00076 -0.00001 -0.00075 1.90080 A34 2.35039 0.00013 0.00078 -0.00002 0.00075 2.35114 A35 2.03118 0.00009 0.00000 0.00002 0.00001 2.03119 A36 1.88174 0.00029 0.00064 0.00005 0.00070 1.88244 A37 1.90100 -0.00027 -0.00035 -0.00028 -0.00062 1.90039 A38 2.35365 0.00024 0.00055 0.00012 0.00066 2.35432 A39 2.02849 0.00004 -0.00024 0.00015 -0.00009 2.02840 A40 1.86351 0.00039 0.00334 -0.00017 0.00323 1.86674 A41 1.83422 0.00034 0.00636 0.00120 0.00800 1.84222 D1 -0.00409 0.00033 -0.00630 -0.00051 -0.00681 -0.01090 D2 2.08832 -0.00016 -0.00827 -0.00225 -0.01051 2.07781 D3 -2.16533 -0.00026 -0.00809 -0.00256 -0.01075 -2.17609 D4 2.16052 0.00074 -0.00394 -0.00111 -0.00500 2.15551 D5 -2.03026 0.00025 -0.00591 -0.00285 -0.00870 -2.03896 D6 -0.00073 0.00015 -0.00574 -0.00316 -0.00894 -0.00967 D7 -2.09276 0.00039 -0.00546 -0.00126 -0.00671 -2.09947 D8 -0.00035 -0.00010 -0.00743 -0.00299 -0.01041 -0.01076 D9 2.02918 -0.00020 -0.00725 -0.00331 -0.01065 2.01852 D10 -0.52720 -0.00017 0.00973 -0.00102 0.00872 -0.51848 D11 2.94573 -0.00008 0.00396 -0.00026 0.00373 2.94945 D12 -2.68999 -0.00036 0.00818 -0.00108 0.00708 -2.68292 D13 0.78293 -0.00027 0.00241 -0.00032 0.00208 0.78501 D14 1.58031 -0.00019 0.00780 -0.00057 0.00724 1.58756 D15 -1.22995 -0.00011 0.00204 0.00018 0.00225 -1.22770 D16 -1.58538 0.00008 -0.00630 -0.00148 -0.00789 -1.59327 D17 0.61464 0.00025 -0.00421 -0.00124 -0.00532 0.60932 D18 2.63735 0.00023 -0.00374 -0.00137 -0.00511 2.63225 D19 0.53256 -0.00013 0.00234 0.00227 0.00463 0.53719 D20 -2.97503 -0.00011 0.00605 0.00056 0.00662 -2.96842 D21 -1.57817 0.00002 0.00555 0.00359 0.00912 -1.56905 D22 1.19742 0.00004 0.00925 0.00189 0.01111 1.20853 D23 2.68956 -0.00007 0.00633 0.00353 0.00987 2.69943 D24 -0.81804 -0.00005 0.01004 0.00182 0.01186 -0.80618 D25 1.64012 -0.00074 -0.00744 -0.00230 -0.00965 1.63047 D26 -0.55827 -0.00101 -0.00935 -0.00272 -0.01223 -0.57050 D27 -2.58343 -0.00078 -0.00868 -0.00248 -0.01121 -2.59464 D28 -0.55452 -0.00023 -0.00103 -0.00213 -0.00322 -0.55774 D29 2.76918 -0.00007 0.00099 -0.00315 -0.00219 2.76699 D30 2.96785 -0.00023 -0.00484 -0.00035 -0.00523 2.96262 D31 0.00837 -0.00007 -0.00282 -0.00137 -0.00420 0.00417 D32 0.00085 0.00033 0.00410 -0.00010 0.00400 0.00485 D33 -2.96953 0.00024 0.00584 0.00078 0.00666 -2.96287 D34 2.96223 0.00020 0.00226 0.00093 0.00315 2.96539 D35 -0.00815 0.00011 0.00400 0.00181 0.00581 -0.00233 D36 0.55288 -0.00014 -0.00879 0.00139 -0.00735 0.54553 D37 -2.93333 -0.00023 -0.00307 0.00050 -0.00252 -2.93585 D38 -2.76224 -0.00003 -0.01048 0.00044 -0.01002 -2.77226 D39 0.03474 -0.00013 -0.00476 -0.00045 -0.00519 0.02955 D40 0.35978 0.00058 0.01003 0.00287 0.01304 0.37281 D41 -0.40757 -0.00009 0.00909 0.00567 0.01476 -0.39281 D42 -0.00086 -0.00015 -0.00135 -0.00006 -0.00139 -0.00225 D43 -2.68430 -0.00024 -0.00347 0.00127 -0.00211 -2.68641 D44 2.71480 -0.00005 0.00627 0.00046 0.00674 2.72154 D45 0.03136 -0.00014 0.00414 0.00179 0.00602 0.03738 D46 0.00203 0.00009 0.00034 -0.00036 -0.00004 0.00199 D47 3.13280 -0.00010 -0.00321 -0.00103 -0.00423 3.12857 D48 -2.74542 0.00003 -0.00646 -0.00103 -0.00753 -2.75295 D49 0.38534 -0.00016 -0.01001 -0.00170 -0.01172 0.37362 D50 1.22380 -0.00041 -0.01345 -0.00310 -0.01638 1.20741 D51 -2.39570 -0.00026 -0.00539 -0.00232 -0.00756 -2.40326 D52 -0.00057 0.00016 0.00194 0.00047 0.00239 0.00181 D53 -3.12967 0.00009 0.00052 0.00139 0.00190 -3.12777 D54 2.71905 0.00017 0.00317 -0.00168 0.00148 2.72053 D55 -0.41004 0.00011 0.00174 -0.00075 0.00099 -0.40905 D56 -1.21751 0.00037 -0.00394 -0.00474 -0.00864 -1.22615 D57 2.43710 0.00029 -0.00605 -0.00281 -0.00878 2.42832 D58 0.00184 -0.00010 -0.00172 -0.00069 -0.00240 -0.00056 D59 3.13352 -0.00005 -0.00058 -0.00142 -0.00201 3.13151 D60 -0.00238 0.00000 0.00088 0.00065 0.00154 -0.00084 D61 -3.13542 0.00015 0.00368 0.00118 0.00485 -3.13057 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.019524 0.001800 NO RMS Displacement 0.005604 0.001200 NO Predicted change in Energy=-2.101935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.694197 3.395869 -0.089923 2 6 0 -5.772056 3.333917 1.429430 3 6 0 -4.464689 3.050654 2.086540 4 6 0 -3.282195 3.476634 1.506478 5 6 0 -3.210097 3.538200 0.102487 6 6 0 -4.324260 3.176356 -0.630560 7 1 0 -6.411040 2.658757 -0.540819 8 1 0 -6.134308 4.326372 1.819696 9 1 0 -4.503168 2.829377 3.166249 10 1 0 -2.367925 3.596616 2.107631 11 1 0 -2.239132 3.708395 -0.387595 12 1 0 -4.249242 3.025217 -1.719719 13 1 0 -6.029787 4.414794 -0.433666 14 1 0 -6.535499 2.572633 1.741668 15 6 0 -4.273777 1.043953 -0.019389 16 6 0 -4.341743 1.013422 1.376556 17 6 0 -2.978091 0.667468 1.873813 18 8 0 -2.119038 0.499644 0.770608 19 6 0 -2.871669 0.721564 -0.401199 20 1 0 -5.095505 0.901114 -0.723516 21 1 0 -5.225493 0.808990 1.986521 22 8 0 -2.272454 0.602129 -1.457518 23 8 0 -2.483668 0.498679 2.976557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522607 0.000000 3 C 2.523461 1.490382 0.000000 4 C 2.893574 2.495137 1.384277 0.000000 5 C 2.495602 2.892428 2.397534 1.407189 0.000000 6 C 1.489027 2.522795 2.723629 2.396455 1.381900 7 H 1.122723 2.178537 3.293157 3.827535 3.381317 8 H 2.169373 1.126277 2.118086 2.992442 3.481528 9 H 3.513135 2.209339 1.102822 2.159758 3.400162 10 H 3.991695 3.480959 2.166781 1.100759 2.175608 11 H 3.481918 3.990409 3.392208 2.174674 1.100872 12 H 2.209414 3.511608 3.812436 3.398132 2.159492 13 H 1.126494 2.169296 3.265249 3.491929 3.001088 14 H 2.177208 1.122449 2.153067 3.384748 3.831127 15 C 2.748468 3.096426 2.915173 3.037999 2.714321 16 C 3.107369 2.726405 2.160904 2.684573 3.046044 17 C 4.321766 3.887630 2.816878 2.849356 3.381202 18 O 4.680854 4.670298 3.706941 3.279773 3.296911 19 C 3.900700 4.311361 3.761811 3.376118 2.881263 20 H 2.642664 3.318347 3.593726 3.859309 3.345335 21 H 3.350111 2.642790 2.369364 3.335142 3.880721 22 O 4.624242 5.295691 4.833375 4.250603 3.454461 23 O 5.301368 4.609302 3.350992 3.415698 4.245783 6 7 8 9 10 6 C 0.000000 7 H 2.151886 0.000000 8 H 3.256158 2.903369 0.000000 9 H 3.816826 4.172703 2.591296 0.000000 10 H 3.391394 4.923480 3.847219 2.503715 0.000000 11 H 2.165608 4.304653 4.519561 4.304456 2.501047 12 H 1.102151 2.489472 4.215915 4.896480 4.302843 13 H 2.116913 1.800139 2.257518 4.219420 4.531760 14 H 3.298716 2.287500 1.800733 2.495139 4.307104 15 C 2.218833 2.728988 4.197390 3.659051 3.830479 16 C 2.950780 3.265800 3.792795 2.554751 3.332164 17 C 3.791909 4.645517 4.832413 2.944504 3.001146 18 O 3.740463 4.980250 5.645071 4.104976 3.382427 19 C 2.861579 4.037247 5.345263 4.453241 3.848885 20 H 2.404201 2.203025 4.390835 4.381705 4.766635 21 H 3.642218 3.348822 3.636723 2.448567 3.993898 22 O 3.394173 4.711470 6.286814 5.596065 4.656861 23 O 4.854794 5.697554 5.414492 3.089744 3.219571 11 12 13 14 15 11 H 0.000000 12 H 2.506358 0.000000 13 H 3.856189 2.599076 0.000000 14 H 4.927727 4.172889 2.895061 0.000000 15 C 3.372626 2.610963 3.823319 3.248627 0.000000 16 C 3.846568 3.693615 4.206629 2.716065 1.397933 17 C 3.860993 4.481995 5.355349 4.037607 2.324813 18 O 3.413494 4.137392 5.663271 4.974472 2.358658 19 C 3.053105 2.990488 4.859497 4.630550 1.488496 20 H 4.019022 2.494071 3.647306 3.308277 1.091529 21 H 4.791798 4.427295 4.416562 2.210545 2.232632 22 O 3.285534 3.138120 5.449976 5.682537 2.503740 23 O 4.656135 5.617442 6.288127 4.716309 3.532351 16 17 18 19 20 16 C 0.000000 17 C 1.492145 0.000000 18 O 2.360415 1.408260 0.000000 19 C 2.325234 2.278142 1.410260 0.000000 20 H 2.234071 3.359189 3.354540 2.254234 0.000000 21 H 1.093098 2.254672 3.350254 3.354003 2.714716 22 O 3.533143 3.405871 2.235752 1.220300 2.932194 23 O 2.505475 1.220241 2.235882 3.407266 4.546888 21 22 23 21 H 0.000000 22 O 4.541435 0.000000 23 O 2.931564 4.440308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.413466 0.753339 -0.497270 2 6 0 -2.394536 -0.769083 -0.511628 3 6 0 -1.289695 -1.363385 0.292966 4 6 0 -0.812437 -0.711349 1.416931 5 6 0 -0.833005 0.695595 1.433232 6 6 0 -1.333713 1.359641 0.329610 7 1 0 -2.364230 1.147188 -1.547492 8 1 0 -3.363285 -1.152781 -0.084076 9 1 0 -1.134425 -2.448848 0.175167 10 1 0 -0.271385 -1.260335 2.202773 11 1 0 -0.309231 1.240233 2.233825 12 1 0 -1.190409 2.447091 0.221650 13 1 0 -3.396231 1.104470 -0.073162 14 1 0 -2.345975 -1.140130 -1.569862 15 6 0 0.279826 0.698514 -1.042477 16 6 0 0.280219 -0.699399 -1.035189 17 6 0 1.466550 -1.132735 -0.240623 18 8 0 2.152725 0.009587 0.214859 19 6 0 1.459775 1.145365 -0.252753 20 1 0 -0.183520 1.354594 -1.781602 21 1 0 -0.157259 -1.359987 -1.788250 22 8 0 1.935227 2.228421 0.047361 23 8 0 1.944403 -2.211822 0.069561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585722 0.8614056 0.6520362 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9125473549 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.518855412311E-01 A.U. after 13 cycles Convg = 0.4903D-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 -0.000038925 -0.000120113 -0.000096862 2 6 -0.000057716 -0.000003420 -0.000088410 3 6 -0.000503947 0.010002629 0.003351784 4 6 -0.000119931 0.000081865 0.000021572 5 6 0.000127660 -0.000067177 -0.000041544 6 6 -0.000161870 0.006634776 -0.001716475 7 1 0.000069012 0.000066030 0.000064033 8 1 -0.000024145 0.000001920 -0.000019696 9 1 0.000018552 0.000011917 0.000010889 10 1 0.000017449 0.000195149 -0.000012336 11 1 -0.000017501 -0.000069083 -0.000012985 12 1 -0.000020359 -0.000001232 -0.000001497 13 1 0.000008737 0.000002702 0.000004067 14 1 0.000000584 0.000030617 0.000080739 15 6 0.000064780 -0.006697562 0.002209620 16 6 0.000702786 -0.010006743 -0.003370092 17 6 -0.000021899 -0.000176452 -0.000006151 18 8 -0.000068718 0.000220071 -0.000039989 19 6 0.000041248 0.000044922 -0.000164581 20 1 0.000021981 0.000132111 -0.000165658 21 1 -0.000021238 -0.000076465 -0.000086104 22 8 -0.000003368 -0.000061288 0.000019161 23 8 -0.000013171 -0.000145178 0.000060514 ------------------------------------------------------------------- Cartesian Forces: Max 0.010006743 RMS 0.002155601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009760595 RMS 0.001097103 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 15 24 25 26 27 28 DE= -2.62D-05 DEPred=-2.10D-06 R= 1.25D+01 SS= 1.41D+00 RLast= 6.75D-02 DXNew= 3.0382D+00 2.0236D-01 Trust test= 1.25D+01 RLast= 6.75D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00146 0.00729 0.01139 0.01502 0.01618 Eigenvalues --- 0.01838 0.02299 0.02532 0.02622 0.02891 Eigenvalues --- 0.03120 0.03280 0.03422 0.03786 0.03996 Eigenvalues --- 0.04060 0.04676 0.05753 0.06494 0.06953 Eigenvalues --- 0.07029 0.07340 0.08240 0.09548 0.10503 Eigenvalues --- 0.10766 0.11371 0.11716 0.11858 0.13200 Eigenvalues --- 0.13768 0.15610 0.17155 0.17746 0.23744 Eigenvalues --- 0.26058 0.28065 0.29623 0.31696 0.31915 Eigenvalues --- 0.32756 0.33216 0.35062 0.35274 0.36025 Eigenvalues --- 0.36407 0.36669 0.37957 0.39390 0.40540 Eigenvalues --- 0.42222 0.45139 0.46781 0.51412 0.56390 Eigenvalues --- 0.68360 0.70282 0.78716 0.97997 1.22077 Eigenvalues --- 1.267361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-6.47533169D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35064 -0.34118 -0.25907 0.49077 -0.24116 Iteration 1 RMS(Cart)= 0.00162674 RMS(Int)= 0.00002131 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00002124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002124 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87731 -0.00002 -0.00014 -0.00015 -0.00028 2.87703 R2 2.81385 0.00001 0.00021 -0.00020 0.00000 2.81386 R3 2.12164 0.00001 -0.00046 -0.00011 -0.00056 2.12108 R4 2.12877 0.00000 0.00008 0.00005 0.00013 2.12889 R5 2.81641 -0.00006 0.00015 0.00004 0.00019 2.81661 R6 2.12836 0.00000 0.00013 -0.00004 0.00009 2.12845 R7 2.12112 0.00042 -0.00029 0.00012 -0.00017 2.12096 R8 2.61590 -0.00009 -0.00020 0.00012 -0.00008 2.61583 R9 2.08403 0.00001 0.00000 -0.00001 -0.00001 2.08402 R10 4.08352 0.00976 0.00000 0.00000 0.00000 4.08352 R11 2.65920 -0.00007 0.00007 -0.00002 0.00004 2.65924 R12 2.08013 0.00003 0.00006 -0.00004 0.00002 2.08015 R13 2.61141 0.00004 -0.00043 0.00017 -0.00028 2.61114 R14 2.08035 -0.00002 -0.00001 0.00000 -0.00001 2.08033 R15 2.08276 0.00000 -0.00006 0.00010 0.00004 2.08281 R16 4.19299 0.00699 0.00000 0.00000 0.00000 4.19299 R17 4.16311 -0.00005 -0.00417 0.00016 -0.00395 4.15916 R18 4.17732 0.00070 -0.00293 -0.00145 -0.00440 4.17293 R19 2.64171 -0.00007 -0.00034 0.00027 -0.00006 2.64165 R20 2.81285 -0.00003 0.00013 -0.00001 0.00014 2.81299 R21 2.06269 -0.00006 0.00029 0.00002 0.00034 2.06303 R22 2.81975 0.00001 0.00022 -0.00007 0.00014 2.81989 R23 2.06566 0.00005 -0.00008 0.00023 0.00013 2.06579 R24 2.66123 0.00007 0.00005 -0.00006 -0.00002 2.66121 R25 2.30592 0.00007 -0.00004 -0.00001 -0.00004 2.30588 R26 2.66501 -0.00001 -0.00004 -0.00001 -0.00005 2.66496 R27 2.30603 -0.00001 -0.00002 0.00002 0.00000 2.30603 A1 1.98597 -0.00020 0.00040 -0.00060 -0.00012 1.98585 A2 1.91919 0.00005 -0.00022 0.00008 -0.00019 1.91900 A3 1.90293 0.00015 -0.00056 0.00029 -0.00028 1.90265 A4 1.92284 0.00028 0.00017 0.00069 0.00086 1.92370 A5 1.87196 -0.00005 0.00002 -0.00028 -0.00029 1.87167 A6 1.85572 -0.00025 0.00017 -0.00018 0.00002 1.85574 A7 1.98541 0.00012 -0.00044 0.00047 0.00005 1.98546 A8 1.90325 0.00021 -0.00073 0.00025 -0.00047 1.90278 A9 1.91767 -0.00045 0.00096 0.00000 0.00093 1.91860 A10 1.87218 -0.00044 -0.00019 0.00037 0.00017 1.87235 A11 1.92312 0.00051 0.00053 -0.00101 -0.00045 1.92267 A12 1.85719 0.00005 -0.00018 -0.00009 -0.00029 1.85690 A13 2.10145 0.00004 0.00024 -0.00052 -0.00026 2.10118 A14 2.02549 -0.00005 -0.00006 0.00008 0.00002 2.02551 A15 2.09648 0.00001 0.00002 0.00006 0.00007 2.09655 A16 2.06612 -0.00012 0.00005 -0.00020 -0.00014 2.06598 A17 2.11088 0.00011 0.00005 0.00042 0.00046 2.11134 A18 2.09158 0.00000 -0.00008 -0.00021 -0.00030 2.09128 A19 2.06746 0.00006 0.00010 -0.00008 0.00001 2.06747 A20 2.08992 0.00000 -0.00028 0.00049 0.00021 2.09013 A21 2.11232 -0.00004 -0.00006 -0.00018 -0.00024 2.11208 A22 2.10664 0.00004 -0.00019 0.00057 0.00041 2.10706 A23 2.02822 -0.00002 -0.00004 -0.00020 -0.00026 2.02796 A24 2.10045 -0.00006 0.00052 -0.00039 0.00013 2.10058 A25 1.74756 0.00137 -0.00082 -0.00046 -0.00124 1.74632 A26 1.74047 0.00179 -0.00024 0.00147 0.00135 1.74181 A27 1.87257 0.00015 0.00027 -0.00006 0.00019 1.87276 A28 2.22019 -0.00011 0.00078 0.00048 0.00128 2.22148 A29 2.11218 -0.00006 0.00017 -0.00059 -0.00045 2.11173 A30 1.86858 -0.00004 -0.00006 -0.00004 -0.00009 1.86849 A31 2.21506 -0.00001 -0.00039 -0.00024 -0.00062 2.21444 A32 2.10545 0.00011 0.00029 -0.00016 0.00010 2.10555 A33 1.90080 -0.00006 -0.00013 0.00005 -0.00008 1.90072 A34 2.35114 0.00002 0.00014 -0.00008 0.00006 2.35120 A35 2.03119 0.00004 -0.00001 0.00003 0.00002 2.03121 A36 1.88244 0.00010 0.00020 0.00002 0.00022 1.88266 A37 1.90039 -0.00015 -0.00028 0.00002 -0.00024 1.90014 A38 2.35432 0.00010 0.00027 -0.00002 0.00025 2.35456 A39 2.02840 0.00005 -0.00001 -0.00001 -0.00002 2.02838 A40 1.86674 0.00054 0.00226 -0.00007 0.00223 1.86898 A41 1.84222 0.00024 0.00050 -0.00077 -0.00022 1.84200 D1 -0.01090 0.00024 0.00190 -0.00075 0.00113 -0.00977 D2 2.07781 -0.00010 0.00086 0.00020 0.00105 2.07886 D3 -2.17609 -0.00017 0.00077 0.00023 0.00096 -2.17513 D4 2.15551 0.00050 0.00224 -0.00021 0.00202 2.15754 D5 -2.03896 0.00016 0.00120 0.00074 0.00194 -2.03702 D6 -0.00967 0.00009 0.00111 0.00077 0.00185 -0.00782 D7 -2.09947 0.00032 0.00201 -0.00022 0.00178 -2.09769 D8 -0.01076 -0.00002 0.00097 0.00073 0.00170 -0.00906 D9 2.01852 -0.00009 0.00088 0.00076 0.00161 2.02013 D10 -0.51848 -0.00018 -0.00070 0.00050 -0.00018 -0.51866 D11 2.94945 -0.00004 -0.00177 0.00064 -0.00114 2.94832 D12 -2.68292 -0.00032 -0.00083 0.00029 -0.00051 -2.68343 D13 0.78501 -0.00018 -0.00191 0.00043 -0.00146 0.78355 D14 1.58756 -0.00014 -0.00114 0.00031 -0.00081 1.58675 D15 -1.22770 0.00000 -0.00222 0.00044 -0.00176 -1.22946 D16 -1.59327 0.00026 -0.00002 -0.00047 -0.00048 -1.59376 D17 0.60932 0.00025 0.00046 -0.00068 -0.00016 0.60916 D18 2.63225 0.00019 0.00066 -0.00076 -0.00007 2.63218 D19 0.53719 -0.00006 -0.00134 0.00124 -0.00008 0.53711 D20 -2.96842 -0.00004 -0.00074 0.00016 -0.00057 -2.96899 D21 -1.56905 -0.00009 -0.00002 0.00037 0.00036 -1.56869 D22 1.20853 -0.00007 0.00059 -0.00071 -0.00013 1.20840 D23 2.69943 -0.00017 0.00002 0.00080 0.00084 2.70027 D24 -0.80618 -0.00015 0.00062 -0.00028 0.00035 -0.80583 D25 1.63047 -0.00070 0.00028 -0.00058 -0.00029 1.63018 D26 -0.57050 -0.00090 -0.00024 -0.00046 -0.00071 -0.57121 D27 -2.59464 -0.00066 -0.00018 -0.00033 -0.00052 -2.59516 D28 -0.55774 -0.00014 -0.00077 -0.00152 -0.00231 -0.56005 D29 2.76699 -0.00006 -0.00093 -0.00151 -0.00245 2.76454 D30 2.96262 -0.00015 -0.00139 -0.00040 -0.00178 2.96084 D31 0.00417 -0.00007 -0.00155 -0.00038 -0.00193 0.00224 D32 0.00485 0.00021 0.00194 0.00156 0.00349 0.00834 D33 -2.96287 0.00012 0.00350 0.00013 0.00364 -2.95923 D34 2.96539 0.00015 0.00211 0.00162 0.00372 2.96910 D35 -0.00233 0.00005 0.00367 0.00019 0.00387 0.00153 D36 0.54553 -0.00001 -0.00142 -0.00082 -0.00222 0.54331 D37 -2.93585 -0.00015 -0.00041 -0.00091 -0.00130 -2.93714 D38 -2.77226 0.00010 -0.00302 0.00070 -0.00232 -2.77458 D39 0.02955 -0.00005 -0.00201 0.00061 -0.00140 0.02815 D40 0.37281 0.00066 0.00062 0.00152 0.00213 0.37494 D41 -0.39281 -0.00010 -0.00034 0.00143 0.00109 -0.39172 D42 -0.00225 -0.00009 -0.00015 -0.00012 -0.00026 -0.00251 D43 -2.68641 -0.00024 0.00014 0.00092 0.00107 -2.68534 D44 2.72154 -0.00012 0.00286 -0.00070 0.00217 2.72371 D45 0.03738 -0.00027 0.00315 0.00033 0.00351 0.04088 D46 0.00199 0.00004 -0.00074 -0.00048 -0.00122 0.00076 D47 3.12857 -0.00004 -0.00210 -0.00090 -0.00299 3.12558 D48 -2.75295 0.00009 -0.00370 -0.00024 -0.00396 -2.75692 D49 0.37362 0.00001 -0.00506 -0.00066 -0.00573 0.36790 D50 1.20741 -0.00031 -0.00259 -0.00062 -0.00320 1.20422 D51 -2.40326 -0.00030 0.00084 -0.00112 -0.00025 -2.40351 D52 0.00181 0.00011 0.00099 0.00068 0.00167 0.00348 D53 -3.12777 0.00005 0.00137 0.00067 0.00204 -3.12573 D54 2.72053 0.00022 0.00053 -0.00030 0.00021 2.72074 D55 -0.40905 0.00016 0.00091 -0.00031 0.00059 -0.40847 D56 -1.22615 0.00044 0.00043 -0.00091 -0.00045 -1.22661 D57 2.42832 0.00031 0.00086 0.00023 0.00112 2.42944 D58 -0.00056 -0.00008 -0.00145 -0.00098 -0.00243 -0.00299 D59 3.13151 -0.00004 -0.00175 -0.00098 -0.00273 3.12878 D60 -0.00084 0.00003 0.00136 0.00091 0.00227 0.00143 D61 -3.13057 0.00009 0.00243 0.00124 0.00366 -3.12691 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.011345 0.001800 NO RMS Displacement 0.001627 0.001200 NO Predicted change in Energy=-2.611863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.693970 3.395516 -0.089971 2 6 0 -5.771995 3.332782 1.429192 3 6 0 -4.464280 3.051102 2.086521 4 6 0 -3.282487 3.479089 1.506604 5 6 0 -3.209743 3.538494 0.102531 6 6 0 -4.323830 3.176685 -0.630375 7 1 0 -6.411067 2.659196 -0.541020 8 1 0 -6.135712 4.324795 1.819362 9 1 0 -4.502602 2.829852 3.166236 10 1 0 -2.368712 3.602619 2.107810 11 1 0 -2.238498 3.706863 -0.387611 12 1 0 -4.248894 3.025009 -1.719488 13 1 0 -6.029257 4.414880 -0.432927 14 1 0 -6.534259 2.570655 1.741941 15 6 0 -4.273913 1.044321 -0.019023 16 6 0 -4.341706 1.013722 1.376896 17 6 0 -2.978174 0.666495 1.873825 18 8 0 -2.119096 0.500230 0.770417 19 6 0 -2.872059 0.721104 -0.401344 20 1 0 -5.095455 0.904283 -0.724210 21 1 0 -5.225724 0.808786 1.986429 22 8 0 -2.273600 0.598859 -1.457768 23 8 0 -2.484002 0.495415 2.976302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522458 0.000000 3 C 2.523464 1.490484 0.000000 4 C 2.893317 2.495004 1.384237 0.000000 5 C 2.495773 2.892659 2.397422 1.407211 0.000000 6 C 1.489029 2.522571 2.723420 2.396356 1.381754 7 H 1.122426 2.178041 3.293560 3.827923 3.381685 8 H 2.168928 1.126327 2.118337 2.992312 3.482394 9 H 3.513149 2.209439 1.102817 2.159761 3.399993 10 H 3.991299 3.480756 2.167032 1.100769 2.175452 11 H 3.482214 3.990778 3.391970 2.174821 1.100865 12 H 2.209263 3.511231 3.812188 3.398206 2.159457 13 H 1.126561 2.169011 3.264454 3.490305 3.000737 14 H 2.177701 1.122362 2.152760 3.384473 3.831029 15 C 2.747674 3.094936 2.914914 3.039500 2.714430 16 C 3.106969 2.725160 2.160904 2.686411 3.046280 17 C 4.321990 3.887444 2.817819 2.852743 3.382231 18 O 4.680028 4.669154 3.706611 3.281623 3.296458 19 C 3.900335 4.310609 3.762118 3.378638 2.881945 20 H 2.639455 3.315487 3.592690 3.859147 3.343423 21 H 3.349905 2.641871 2.370189 3.337202 3.881309 22 O 4.625050 5.296002 4.834724 4.254536 3.457217 23 O 5.302500 4.610325 3.353319 3.420511 4.248011 6 7 8 9 10 6 C 0.000000 7 H 2.152286 0.000000 8 H 3.256115 2.901972 0.000000 9 H 3.816610 4.173141 2.591520 0.000000 10 H 3.391395 4.924121 3.846430 2.504180 0.000000 11 H 2.165324 4.304819 4.521155 4.304085 2.500990 12 H 1.102174 2.489497 4.215802 4.896198 4.303130 13 H 2.116741 1.799969 2.256603 4.218645 4.529315 14 H 3.298659 2.287996 1.800511 2.494681 4.307039 15 C 2.218832 2.729052 4.196125 3.658729 3.833810 16 C 2.950909 3.266227 3.791759 2.554594 3.336065 17 C 3.792474 4.646190 4.832822 2.945220 3.007826 18 O 3.739850 4.980161 5.644536 4.104654 3.387587 19 C 2.861812 4.037361 5.345049 4.453439 3.853873 20 H 2.401671 2.200934 4.387687 4.381195 4.768279 21 H 3.642530 3.349187 3.635699 2.449400 3.997844 22 O 3.396057 4.712117 6.287932 5.597070 4.663150 23 O 4.856160 5.698714 5.416424 3.091992 3.228357 11 12 13 14 15 11 H 0.000000 12 H 2.506095 0.000000 13 H 3.856578 2.599360 0.000000 14 H 4.927425 4.172627 2.895901 0.000000 15 C 3.371632 2.610618 3.822723 3.246514 0.000000 16 C 3.845774 3.693438 4.206086 2.713777 1.397900 17 C 3.860706 4.482099 5.355427 4.035958 2.324773 18 O 3.411419 4.136444 5.662321 4.972341 2.358492 19 C 3.052268 2.990176 4.859308 4.628846 1.488568 20 H 4.016212 2.490928 3.644327 3.305882 1.091710 21 H 4.791496 4.427150 4.416205 2.208217 2.232322 22 O 3.287272 3.139504 5.451355 5.681490 2.503932 23 O 4.657208 5.618197 6.289188 4.715385 3.532288 16 17 18 19 20 16 C 0.000000 17 C 1.492222 0.000000 18 O 2.360400 1.408250 0.000000 19 C 2.325431 2.278297 1.410234 0.000000 20 H 2.234897 3.359942 3.354979 2.254172 0.000000 21 H 1.093168 2.254863 3.350377 3.353936 2.715448 22 O 3.533341 3.405952 2.235711 1.220298 2.931596 23 O 2.505555 1.220217 2.235869 3.407348 4.547599 21 22 23 21 H 0.000000 22 O 4.541101 0.000000 23 O 2.931738 4.440264 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412954 0.753502 -0.498404 2 6 0 -2.393594 -0.768757 -0.513580 3 6 0 -1.290181 -1.363337 0.292954 4 6 0 -0.815533 -0.711569 1.418129 5 6 0 -0.834049 0.695436 1.433581 6 6 0 -1.334045 1.359481 0.329819 7 1 0 -2.363830 1.147624 -1.548211 8 1 0 -3.363279 -1.152469 -0.088034 9 1 0 -1.134781 -2.448789 0.175263 10 1 0 -0.277917 -1.260645 2.206277 11 1 0 -0.309211 1.240001 2.233518 12 1 0 -1.190307 2.446875 0.221644 13 1 0 -3.396070 1.103853 -0.074286 14 1 0 -2.342977 -1.140158 -1.571500 15 6 0 0.279895 0.698254 -1.041747 16 6 0 0.280415 -0.699627 -1.034534 17 6 0 1.467105 -1.132792 -0.240266 18 8 0 2.151900 0.009705 0.216817 19 6 0 1.459808 1.145463 -0.252035 20 1 0 -0.184941 1.355566 -1.779107 21 1 0 -0.156442 -1.359716 -1.788493 22 8 0 1.936663 2.228467 0.046022 23 8 0 1.946256 -2.211730 0.068339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583666 0.8610328 0.6518920 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8855641443 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.518896254187E-01 A.U. after 12 cycles Convg = 0.4102D-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 0.000046138 0.000113952 -0.000051941 2 6 -0.000004487 0.000066180 0.000102593 3 6 -0.000585784 0.010094958 0.003365243 4 6 0.000003618 -0.000036240 0.000024826 5 6 0.000089001 0.000012144 -0.000042655 6 6 -0.000248412 0.006546826 -0.001862693 7 1 0.000007735 -0.000055622 -0.000051713 8 1 0.000003532 -0.000012579 0.000014902 9 1 0.000013014 0.000034423 0.000010645 10 1 -0.000000913 0.000114483 0.000003282 11 1 -0.000010092 0.000004081 0.000009641 12 1 -0.000003576 0.000010283 0.000000971 13 1 -0.000002455 -0.000013712 -0.000011988 14 1 -0.000064852 -0.000007235 0.000014356 15 6 0.000097713 -0.006636614 0.002043813 16 6 0.000695930 -0.010133680 -0.003463981 17 6 -0.000084222 -0.000098425 -0.000067129 18 8 -0.000002798 0.000131907 -0.000026374 19 6 -0.000039055 -0.000023672 -0.000049665 20 1 0.000077961 -0.000000227 -0.000000093 21 1 0.000036324 -0.000021286 -0.000060033 22 8 -0.000016349 0.000025775 0.000025773 23 8 -0.000007971 -0.000115721 0.000072219 ------------------------------------------------------------------- Cartesian Forces: Max 0.010133680 RMS 0.002165343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009741142 RMS 0.001095964 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 15 24 25 26 27 28 29 DE= -4.08D-06 DEPred=-2.61D-06 R= 1.56D+00 SS= 1.41D+00 RLast= 1.74D-02 DXNew= 3.0382D+00 5.2225D-02 Trust test= 1.56D+00 RLast= 1.74D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00118 0.00792 0.01100 0.01285 0.01532 Eigenvalues --- 0.01849 0.02239 0.02535 0.02656 0.02861 Eigenvalues --- 0.03120 0.03294 0.03520 0.03674 0.03954 Eigenvalues --- 0.04071 0.04679 0.05728 0.05809 0.06954 Eigenvalues --- 0.07031 0.07348 0.08025 0.09373 0.10521 Eigenvalues --- 0.10747 0.11365 0.11749 0.11816 0.13162 Eigenvalues --- 0.13673 0.15686 0.17140 0.17531 0.23590 Eigenvalues --- 0.25864 0.28015 0.29297 0.31668 0.31977 Eigenvalues --- 0.32845 0.33214 0.35222 0.35340 0.36069 Eigenvalues --- 0.36394 0.36662 0.38402 0.39786 0.40475 Eigenvalues --- 0.42213 0.45153 0.46807 0.51055 0.56500 Eigenvalues --- 0.68508 0.69951 0.78761 0.92134 1.21136 Eigenvalues --- 1.264421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.61045944D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51478 -0.46907 -0.14311 0.19580 -0.09840 Iteration 1 RMS(Cart)= 0.00114349 RMS(Int)= 0.00001231 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001228 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87703 0.00010 -0.00007 0.00014 0.00007 2.87710 R2 2.81386 0.00000 -0.00001 -0.00007 -0.00008 2.81378 R3 2.12108 0.00020 -0.00013 0.00016 0.00002 2.12110 R4 2.12889 -0.00001 0.00003 -0.00005 -0.00002 2.12887 R5 2.81661 -0.00011 0.00007 -0.00003 0.00004 2.81665 R6 2.12845 -0.00001 0.00002 0.00003 0.00004 2.12849 R7 2.12096 0.00045 -0.00001 -0.00005 -0.00006 2.12090 R8 2.61583 -0.00007 0.00000 0.00002 0.00002 2.61585 R9 2.08402 0.00000 0.00000 0.00001 0.00002 2.08404 R10 4.08352 0.00974 0.00000 0.00000 0.00000 4.08352 R11 2.65924 -0.00001 -0.00001 -0.00009 -0.00010 2.65915 R12 2.08015 0.00001 -0.00002 0.00003 0.00001 2.08016 R13 2.61114 0.00013 -0.00008 0.00018 0.00011 2.61125 R14 2.08033 -0.00001 0.00001 -0.00005 -0.00005 2.08029 R15 2.08281 0.00000 0.00002 -0.00003 -0.00002 2.08279 R16 4.19299 0.00702 0.00000 0.00000 0.00000 4.19299 R17 4.15916 0.00003 -0.00040 -0.00032 -0.00074 4.15842 R18 4.17293 0.00072 -0.00135 0.00182 0.00046 4.17339 R19 2.64165 -0.00013 -0.00002 -0.00001 -0.00004 2.64161 R20 2.81299 -0.00010 0.00003 -0.00008 -0.00005 2.81293 R21 2.06303 -0.00016 0.00012 -0.00013 -0.00002 2.06301 R22 2.81989 -0.00004 -0.00001 0.00006 0.00005 2.81994 R23 2.06579 0.00003 0.00005 -0.00023 -0.00018 2.06561 R24 2.66121 0.00005 0.00000 0.00004 0.00004 2.66125 R25 2.30588 0.00008 -0.00002 0.00005 0.00003 2.30591 R26 2.66496 0.00000 -0.00001 0.00001 0.00000 2.66496 R27 2.30603 -0.00003 0.00000 0.00000 0.00000 2.30603 A1 1.98585 -0.00016 -0.00009 0.00017 0.00004 1.98589 A2 1.91900 0.00004 -0.00006 0.00027 0.00024 1.91923 A3 1.90265 0.00016 -0.00001 0.00002 0.00002 1.90267 A4 1.92370 0.00023 0.00025 -0.00059 -0.00034 1.92336 A5 1.87167 -0.00006 -0.00010 0.00027 0.00019 1.87186 A6 1.85574 -0.00022 0.00001 -0.00016 -0.00016 1.85558 A7 1.98546 0.00011 0.00005 -0.00027 -0.00025 1.98521 A8 1.90278 0.00024 -0.00005 -0.00014 -0.00018 1.90260 A9 1.91860 -0.00048 0.00020 0.00041 0.00063 1.91923 A10 1.87235 -0.00045 0.00007 -0.00031 -0.00023 1.87212 A11 1.92267 0.00052 -0.00014 0.00036 0.00022 1.92289 A12 1.85690 0.00006 -0.00014 -0.00008 -0.00022 1.85668 A13 2.10118 0.00006 -0.00015 -0.00001 -0.00018 2.10101 A14 2.02551 -0.00006 -0.00005 -0.00006 -0.00010 2.02541 A15 2.09655 0.00001 -0.00001 -0.00013 -0.00013 2.09642 A16 2.06598 -0.00012 -0.00019 0.00009 -0.00011 2.06587 A17 2.11134 0.00008 0.00034 -0.00018 0.00017 2.11151 A18 2.09128 0.00003 -0.00018 0.00035 0.00018 2.09146 A19 2.06747 0.00007 0.00006 -0.00015 -0.00009 2.06738 A20 2.09013 -0.00004 0.00018 -0.00024 -0.00006 2.09007 A21 2.11208 -0.00002 -0.00019 0.00027 0.00009 2.11217 A22 2.10706 -0.00002 0.00004 -0.00021 -0.00018 2.10688 A23 2.02796 0.00001 -0.00007 0.00007 0.00001 2.02797 A24 2.10058 -0.00004 0.00005 0.00000 0.00005 2.10063 A25 1.74632 0.00138 -0.00072 0.00063 -0.00012 1.74619 A26 1.74181 0.00172 0.00089 -0.00102 -0.00020 1.74161 A27 1.87276 0.00012 0.00006 0.00026 0.00032 1.87307 A28 2.22148 -0.00014 0.00054 0.00008 0.00061 2.22209 A29 2.11173 0.00000 -0.00023 -0.00044 -0.00067 2.11105 A30 1.86849 -0.00003 -0.00001 -0.00026 -0.00027 1.86822 A31 2.21444 0.00002 -0.00041 -0.00019 -0.00062 2.21383 A32 2.10555 0.00008 0.00004 0.00015 0.00021 2.10576 A33 1.90072 -0.00003 -0.00004 0.00015 0.00011 1.90083 A34 2.35120 0.00000 0.00001 -0.00014 -0.00013 2.35107 A35 2.03121 0.00003 0.00002 -0.00001 0.00002 2.03123 A36 1.88266 0.00002 0.00008 -0.00004 0.00003 1.88269 A37 1.90014 -0.00008 -0.00009 -0.00010 -0.00019 1.89995 A38 2.35456 0.00003 0.00008 0.00004 0.00012 2.35468 A39 2.02838 0.00005 0.00000 0.00006 0.00007 2.02845 A40 1.86898 0.00053 0.00091 -0.00044 0.00046 1.86943 A41 1.84200 0.00029 -0.00040 0.00063 0.00017 1.84217 D1 -0.00977 0.00023 0.00081 -0.00058 0.00024 -0.00953 D2 2.07886 -0.00010 0.00090 -0.00124 -0.00034 2.07852 D3 -2.17513 -0.00015 0.00081 -0.00118 -0.00035 -2.17548 D4 2.15754 0.00044 0.00103 -0.00102 0.00000 2.15754 D5 -2.03702 0.00011 0.00111 -0.00168 -0.00057 -2.03759 D6 -0.00782 0.00006 0.00102 -0.00162 -0.00058 -0.00841 D7 -2.09769 0.00029 0.00100 -0.00105 -0.00005 -2.09774 D8 -0.00906 -0.00003 0.00109 -0.00171 -0.00062 -0.00969 D9 2.02013 -0.00009 0.00100 -0.00165 -0.00063 2.01950 D10 -0.51866 -0.00017 -0.00064 -0.00009 -0.00074 -0.51940 D11 2.94832 -0.00003 -0.00072 0.00038 -0.00034 2.94797 D12 -2.68343 -0.00029 -0.00070 -0.00012 -0.00081 -2.68424 D13 0.78355 -0.00014 -0.00077 0.00036 -0.00042 0.78313 D14 1.58675 -0.00011 -0.00078 0.00023 -0.00056 1.58619 D15 -1.22946 0.00003 -0.00086 0.00070 -0.00016 -1.22962 D16 -1.59376 0.00029 0.00005 -0.00025 -0.00019 -1.59395 D17 0.60916 0.00028 0.00007 -0.00026 -0.00022 0.60894 D18 2.63218 0.00020 0.00008 -0.00033 -0.00025 2.63193 D19 0.53711 -0.00006 0.00015 0.00064 0.00078 0.53789 D20 -2.96899 -0.00001 -0.00048 0.00005 -0.00043 -2.96942 D21 -1.56869 -0.00012 0.00013 0.00119 0.00132 -1.56737 D22 1.20840 -0.00008 -0.00050 0.00060 0.00011 1.20851 D23 2.70027 -0.00022 0.00034 0.00126 0.00159 2.70186 D24 -0.80583 -0.00017 -0.00030 0.00068 0.00038 -0.80545 D25 1.63018 -0.00072 0.00009 -0.00078 -0.00070 1.62948 D26 -0.57121 -0.00088 -0.00001 -0.00099 -0.00099 -0.57220 D27 -2.59516 -0.00065 0.00006 -0.00077 -0.00071 -2.59587 D28 -0.56005 -0.00009 -0.00145 0.00006 -0.00138 -0.56143 D29 2.76454 -0.00004 -0.00130 -0.00156 -0.00286 2.76168 D30 2.96084 -0.00012 -0.00078 0.00065 -0.00013 2.96072 D31 0.00224 -0.00007 -0.00063 -0.00097 -0.00160 0.00064 D32 0.00834 0.00012 0.00168 -0.00087 0.00081 0.00915 D33 -2.95923 0.00005 0.00138 -0.00017 0.00121 -2.95802 D34 2.96910 0.00008 0.00159 0.00067 0.00227 2.97137 D35 0.00153 0.00000 0.00129 0.00138 0.00267 0.00420 D36 0.54331 0.00003 -0.00061 0.00083 0.00022 0.54353 D37 -2.93714 -0.00011 -0.00055 0.00035 -0.00021 -2.93735 D38 -2.77458 0.00010 -0.00027 0.00006 -0.00020 -2.77478 D39 0.02815 -0.00004 -0.00021 -0.00042 -0.00062 0.02753 D40 0.37494 0.00057 0.00070 0.00028 0.00098 0.37592 D41 -0.39172 -0.00020 0.00051 0.00137 0.00188 -0.38984 D42 -0.00251 -0.00007 -0.00005 -0.00061 -0.00066 -0.00317 D43 -2.68534 -0.00025 0.00078 0.00004 0.00081 -2.68453 D44 2.72371 -0.00010 0.00078 -0.00098 -0.00019 2.72352 D45 0.04088 -0.00028 0.00161 -0.00033 0.00127 0.04215 D46 0.00076 0.00004 -0.00061 -0.00006 -0.00067 0.00010 D47 3.12558 0.00000 -0.00139 0.00035 -0.00104 3.12454 D48 -2.75692 0.00011 -0.00160 0.00015 -0.00144 -2.75836 D49 0.36790 0.00007 -0.00237 0.00056 -0.00181 0.36609 D50 1.20422 -0.00028 -0.00099 -0.00029 -0.00130 1.20292 D51 -2.40351 -0.00030 0.00004 -0.00054 -0.00052 -2.40403 D52 0.00348 0.00008 0.00069 0.00108 0.00178 0.00526 D53 -3.12573 0.00001 0.00092 0.00155 0.00247 -3.12326 D54 2.72074 0.00023 -0.00022 0.00039 0.00017 2.72092 D55 -0.40847 0.00016 0.00001 0.00085 0.00086 -0.40760 D56 -1.22661 0.00041 -0.00042 -0.00089 -0.00132 -1.22792 D57 2.42944 0.00024 0.00054 -0.00005 0.00047 2.42991 D58 -0.00299 -0.00006 -0.00107 -0.00112 -0.00219 -0.00518 D59 3.12878 -0.00001 -0.00125 -0.00148 -0.00274 3.12605 D60 0.00143 0.00001 0.00104 0.00074 0.00178 0.00321 D61 -3.12691 0.00004 0.00166 0.00041 0.00207 -3.12484 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007975 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-1.035896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.693967 3.395397 -0.089837 2 6 0 -5.771947 3.332638 1.429364 3 6 0 -4.463965 3.051261 2.086340 4 6 0 -3.282619 3.480494 1.506409 5 6 0 -3.209884 3.539301 0.102361 6 6 0 -4.323898 3.176601 -0.630325 7 1 0 -6.410826 2.658970 -0.541120 8 1 0 -6.135343 4.324846 1.819405 9 1 0 -4.502002 2.830372 3.166150 10 1 0 -2.369351 3.606840 2.107812 11 1 0 -2.238644 3.707527 -0.387785 12 1 0 -4.249065 3.024616 -1.719394 13 1 0 -6.029553 4.414647 -0.432803 14 1 0 -6.534299 2.570923 1.742788 15 6 0 -4.273577 1.044289 -0.018824 16 6 0 -4.341648 1.013746 1.377063 17 6 0 -2.978392 0.665133 1.873859 18 8 0 -2.118890 0.500368 0.770530 19 6 0 -2.871899 0.720636 -0.401316 20 1 0 -5.094672 0.904992 -0.724663 21 1 0 -5.225989 0.808376 1.985813 22 8 0 -2.273684 0.597344 -1.457757 23 8 0 -2.484921 0.491437 2.976259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522495 0.000000 3 C 2.523308 1.490506 0.000000 4 C 2.893069 2.494906 1.384247 0.000000 5 C 2.495660 2.892718 2.397306 1.407160 0.000000 6 C 1.488989 2.522601 2.723160 2.396299 1.381813 7 H 1.122438 2.178256 3.293586 3.827918 3.381579 8 H 2.168846 1.126350 2.118201 2.991476 3.481900 9 H 3.513045 2.209402 1.102827 2.159698 3.399846 10 H 3.990920 3.480394 2.167149 1.100775 2.175521 11 H 3.482163 3.990840 3.391759 2.174717 1.100840 12 H 2.209226 3.511229 3.811890 3.398183 2.159534 13 H 1.126550 2.169048 3.264348 3.489818 3.000527 14 H 2.178171 1.122330 2.152913 3.384763 3.831513 15 C 2.747773 3.094980 2.914773 3.040301 2.714998 16 C 3.106900 2.725023 2.160904 2.687587 3.046996 17 C 4.322591 3.888073 2.818809 2.855491 3.384174 18 O 4.680022 4.669116 3.706453 3.282825 3.297246 19 C 3.900697 4.310942 3.762302 3.380077 2.883192 20 H 2.638991 3.315418 3.592492 3.859331 3.343049 21 H 3.349627 2.641894 2.370932 3.338672 3.882013 22 O 4.625867 5.296711 4.835252 4.256381 3.459125 23 O 5.303953 4.611926 3.355783 3.425091 4.251393 6 7 8 9 10 6 C 0.000000 7 H 2.152015 0.000000 8 H 3.255914 2.902260 0.000000 9 H 3.816388 4.173348 2.591327 0.000000 10 H 3.391571 4.924309 3.844659 2.504232 0.000000 11 H 2.165408 4.304658 4.520733 4.303794 2.501045 12 H 1.102166 2.489023 4.215654 4.895942 4.303466 13 H 2.116845 1.799862 2.256479 4.218507 4.528173 14 H 3.299149 2.288938 1.800356 2.494695 4.307337 15 C 2.218833 2.729069 4.196106 3.658733 3.836056 16 C 2.950910 3.266143 3.791621 2.554736 3.338875 17 C 3.793257 4.646408 4.833508 2.946127 3.013188 18 O 3.739877 4.980030 5.644348 4.104527 3.391345 19 C 2.862256 4.037411 5.345277 4.453654 3.857259 20 H 2.400667 2.200543 4.387559 4.381412 4.769724 21 H 3.642312 3.348720 3.635955 2.450677 4.000833 22 O 3.397144 4.712374 6.288598 5.597529 4.666851 23 O 4.857921 5.699376 5.418387 3.094398 3.236247 11 12 13 14 15 11 H 0.000000 12 H 2.506261 0.000000 13 H 3.856557 2.599546 0.000000 14 H 4.927866 4.173109 2.896081 0.000000 15 C 3.371931 2.610409 3.822845 3.247268 0.000000 16 C 3.846267 3.693267 4.206039 2.714088 1.397880 17 C 3.862436 4.482548 5.356223 4.036544 2.324546 18 O 3.412023 4.136326 5.662409 4.972758 2.358306 19 C 3.053312 2.990358 4.859783 4.629678 1.488540 20 H 4.015543 2.489447 3.643743 3.306988 1.091700 21 H 4.792001 4.426586 4.415949 2.208462 2.231886 22 O 3.289271 3.140419 5.452420 5.682547 2.503969 23 O 4.660545 5.619463 6.291081 4.716268 3.532062 16 17 18 19 20 16 C 0.000000 17 C 1.492248 0.000000 18 O 2.360528 1.408271 0.000000 19 C 2.325663 2.278342 1.410235 0.000000 20 H 2.235202 3.359835 3.354788 2.253721 0.000000 21 H 1.093075 2.254938 3.350500 3.353777 2.715375 22 O 3.533564 3.406005 2.235761 1.220299 2.930878 23 O 2.505528 1.220234 2.235912 3.407389 4.547379 21 22 23 21 H 0.000000 22 O 4.540795 0.000000 23 O 2.931705 4.440308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412994 0.752667 -0.499901 2 6 0 -2.393260 -0.769632 -0.514351 3 6 0 -1.290231 -1.363239 0.293464 4 6 0 -0.817579 -0.710836 1.419124 5 6 0 -0.835960 0.696131 1.433512 6 6 0 -1.334758 1.359329 0.328625 7 1 0 -2.363120 1.146562 -1.549770 8 1 0 -3.363035 -1.153200 -0.088821 9 1 0 -1.134610 -2.448782 0.176816 10 1 0 -0.282710 -1.259593 2.209369 11 1 0 -0.311590 1.241170 2.233398 12 1 0 -1.191025 2.446647 0.219753 13 1 0 -3.396543 1.102998 -0.076799 14 1 0 -2.342314 -1.142175 -1.571820 15 6 0 0.280337 0.697684 -1.041380 16 6 0 0.280914 -0.700174 -1.033694 17 6 0 1.468073 -1.132646 -0.239700 18 8 0 2.151555 0.010184 0.218579 19 6 0 1.459907 1.145650 -0.251635 20 1 0 -0.184470 1.355256 -1.778511 21 1 0 -0.155291 -1.359945 -1.788174 22 8 0 1.936973 2.228868 0.045311 23 8 0 1.948725 -2.211370 0.067382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582419 0.8605622 0.6516608 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8480247904 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.518911173976E-01 A.U. after 11 cycles Convg = 0.8080D-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 -0.000035263 0.000054408 -0.000046809 2 6 0.000035721 0.000106511 0.000071935 3 6 -0.000641694 0.010035060 0.003439672 4 6 0.000040071 0.000017171 0.000013681 5 6 0.000078419 -0.000055989 -0.000046549 6 6 -0.000177755 0.006560983 -0.001853020 7 1 -0.000014663 -0.000058253 -0.000018231 8 1 -0.000002240 -0.000010812 0.000015608 9 1 0.000009852 0.000016203 0.000004200 10 1 0.000000798 0.000034624 -0.000014207 11 1 -0.000006588 0.000033745 -0.000007906 12 1 0.000002963 0.000010023 -0.000002669 13 1 0.000010403 -0.000004045 -0.000006834 14 1 -0.000052382 -0.000033665 -0.000034664 15 6 0.000081016 -0.006513905 0.001852947 16 6 0.000772938 -0.010139488 -0.003523421 17 6 -0.000067176 -0.000063435 -0.000001227 18 8 -0.000006156 0.000058738 -0.000006130 19 6 -0.000018310 0.000003556 0.000034144 20 1 0.000023118 -0.000043135 0.000040370 21 1 0.000001209 0.000010355 0.000024655 22 8 -0.000022621 0.000051045 0.000042553 23 8 -0.000011661 -0.000069693 0.000021902 ------------------------------------------------------------------- Cartesian Forces: Max 0.010139488 RMS 0.002157658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009620926 RMS 0.001082302 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 15 24 25 26 27 28 29 30 DE= -1.49D-06 DEPred=-1.04D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 9.48D-03 DXNew= 3.0382D+00 2.8451D-02 Trust test= 1.44D+00 RLast= 9.48D-03 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00119 0.00756 0.01090 0.01345 0.01594 Eigenvalues --- 0.01850 0.02267 0.02519 0.02665 0.02750 Eigenvalues --- 0.03075 0.03211 0.03374 0.03624 0.03906 Eigenvalues --- 0.04086 0.04613 0.05063 0.05784 0.06983 Eigenvalues --- 0.07037 0.07305 0.08004 0.09191 0.10522 Eigenvalues --- 0.10758 0.11452 0.11714 0.11868 0.13104 Eigenvalues --- 0.13604 0.15728 0.17066 0.17524 0.23527 Eigenvalues --- 0.25784 0.28075 0.29407 0.31689 0.31943 Eigenvalues --- 0.32800 0.33221 0.35161 0.35296 0.36085 Eigenvalues --- 0.36380 0.36623 0.38182 0.39294 0.40531 Eigenvalues --- 0.41756 0.45223 0.46749 0.50618 0.56474 Eigenvalues --- 0.67338 0.68448 0.78900 0.84605 1.20015 Eigenvalues --- 1.262571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.17613584D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33762 -0.09908 -0.36828 0.14429 -0.01455 Iteration 1 RMS(Cart)= 0.00080171 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87710 0.00007 0.00002 0.00006 0.00008 2.87718 R2 2.81378 0.00005 -0.00010 0.00007 -0.00003 2.81375 R3 2.12110 0.00022 0.00005 0.00006 0.00011 2.12121 R4 2.12887 0.00000 -0.00002 -0.00002 -0.00004 2.12883 R5 2.81665 -0.00011 0.00005 -0.00001 0.00004 2.81669 R6 2.12849 0.00000 -0.00003 -0.00002 -0.00005 2.12845 R7 2.12090 0.00044 0.00006 -0.00003 0.00002 2.12092 R8 2.61585 -0.00002 0.00005 0.00008 0.00012 2.61597 R9 2.08404 0.00000 0.00001 -0.00001 0.00000 2.08404 R10 4.08352 0.00962 0.00000 0.00000 0.00000 4.08352 R11 2.65915 0.00002 -0.00003 -0.00007 -0.00010 2.65905 R12 2.08016 0.00000 -0.00001 -0.00004 -0.00005 2.08012 R13 2.61125 0.00011 0.00015 0.00000 0.00015 2.61140 R14 2.08029 0.00000 -0.00004 0.00003 -0.00001 2.08028 R15 2.08279 0.00000 0.00003 -0.00001 0.00002 2.08281 R16 4.19299 0.00694 0.00000 0.00000 0.00000 4.19299 R17 4.15842 0.00006 0.00163 -0.00052 0.00111 4.15954 R18 4.17339 0.00071 0.00068 0.00004 0.00071 4.17410 R19 2.64161 -0.00011 0.00009 -0.00001 0.00008 2.64169 R20 2.81293 -0.00008 -0.00006 0.00001 -0.00005 2.81289 R21 2.06301 -0.00015 0.00000 -0.00008 -0.00008 2.06294 R22 2.81994 -0.00005 0.00002 -0.00017 -0.00015 2.81979 R23 2.06561 0.00010 0.00000 0.00009 0.00009 2.06570 R24 2.66125 0.00001 -0.00003 0.00005 0.00002 2.66127 R25 2.30591 0.00002 0.00001 -0.00001 0.00001 2.30591 R26 2.66496 0.00001 0.00000 0.00002 0.00002 2.66497 R27 2.30603 -0.00005 0.00000 0.00001 0.00001 2.30604 A1 1.98589 -0.00017 -0.00022 -0.00006 -0.00029 1.98560 A2 1.91923 0.00002 0.00005 -0.00003 0.00003 1.91926 A3 1.90267 0.00015 0.00018 -0.00004 0.00014 1.90282 A4 1.92336 0.00026 0.00007 0.00004 0.00011 1.92347 A5 1.87186 -0.00006 -0.00004 0.00003 -0.00001 1.87185 A6 1.85558 -0.00020 -0.00004 0.00007 0.00004 1.85562 A7 1.98521 0.00014 0.00004 0.00001 0.00004 1.98525 A8 1.90260 0.00023 0.00012 0.00007 0.00018 1.90279 A9 1.91923 -0.00050 0.00005 -0.00036 -0.00031 1.91892 A10 1.87212 -0.00044 0.00007 -0.00007 0.00001 1.87213 A11 1.92289 0.00048 -0.00021 0.00025 0.00004 1.92293 A12 1.85668 0.00008 -0.00007 0.00011 0.00004 1.85673 A13 2.10101 0.00004 -0.00008 -0.00009 -0.00017 2.10084 A14 2.02541 -0.00004 -0.00007 0.00000 -0.00007 2.02534 A15 2.09642 0.00002 -0.00010 -0.00002 -0.00012 2.09629 A16 2.06587 -0.00011 -0.00005 -0.00019 -0.00024 2.06563 A17 2.11151 0.00007 0.00007 0.00024 0.00031 2.11182 A18 2.09146 0.00003 0.00009 -0.00010 -0.00001 2.09145 A19 2.06738 0.00007 -0.00020 0.00018 -0.00001 2.06736 A20 2.09007 -0.00003 0.00012 0.00011 0.00024 2.09031 A21 2.11217 -0.00003 0.00010 -0.00017 -0.00008 2.11209 A22 2.10688 0.00000 0.00008 0.00002 0.00010 2.10698 A23 2.02797 0.00001 -0.00004 -0.00001 -0.00006 2.02791 A24 2.10063 -0.00004 -0.00016 0.00000 -0.00017 2.10046 A25 1.74619 0.00139 -0.00052 0.00018 -0.00035 1.74585 A26 1.74161 0.00168 0.00053 -0.00012 0.00040 1.74201 A27 1.87307 0.00003 0.00012 -0.00014 -0.00002 1.87305 A28 2.22209 -0.00016 0.00032 -0.00020 0.00012 2.22221 A29 2.11105 0.00010 -0.00054 0.00031 -0.00022 2.11083 A30 1.86822 0.00003 -0.00017 0.00020 0.00003 1.86825 A31 2.21383 0.00001 -0.00005 -0.00022 -0.00027 2.21356 A32 2.10576 0.00005 -0.00014 0.00008 -0.00006 2.10570 A33 1.90083 -0.00004 0.00011 -0.00011 -0.00001 1.90082 A34 2.35107 0.00001 -0.00012 0.00009 -0.00002 2.35104 A35 2.03123 0.00003 0.00001 0.00002 0.00003 2.03125 A36 1.88269 0.00000 -0.00002 0.00003 0.00001 1.88270 A37 1.89995 -0.00003 -0.00004 0.00003 -0.00002 1.89993 A38 2.35468 0.00000 0.00002 -0.00002 -0.00001 2.35467 A39 2.02845 0.00002 0.00003 -0.00001 0.00002 2.02847 A40 1.86943 0.00049 0.00008 -0.00015 -0.00006 1.86937 A41 1.84217 0.00028 -0.00070 0.00027 -0.00043 1.84174 D1 -0.00953 0.00020 0.00061 -0.00077 -0.00016 -0.00969 D2 2.07852 -0.00011 0.00081 -0.00081 0.00000 2.07853 D3 -2.17548 -0.00016 0.00082 -0.00083 -0.00001 -2.17549 D4 2.15754 0.00043 0.00058 -0.00078 -0.00020 2.15734 D5 -2.03759 0.00013 0.00078 -0.00082 -0.00004 -2.03763 D6 -0.00841 0.00007 0.00079 -0.00085 -0.00005 -0.00846 D7 -2.09774 0.00028 0.00067 -0.00073 -0.00006 -2.09780 D8 -0.00969 -0.00002 0.00087 -0.00077 0.00010 -0.00959 D9 2.01950 -0.00008 0.00088 -0.00079 0.00009 2.01959 D10 -0.51940 -0.00014 -0.00088 0.00057 -0.00030 -0.51970 D11 2.94797 -0.00002 -0.00043 0.00057 0.00014 2.94811 D12 -2.68424 -0.00024 -0.00083 0.00062 -0.00021 -2.68445 D13 0.78313 -0.00012 -0.00039 0.00062 0.00023 0.78336 D14 1.58619 -0.00010 -0.00081 0.00050 -0.00031 1.58588 D15 -1.22962 0.00002 -0.00036 0.00050 0.00013 -1.22949 D16 -1.59395 0.00027 0.00040 -0.00041 -0.00001 -1.59396 D17 0.60894 0.00025 0.00021 -0.00048 -0.00028 0.60866 D18 2.63193 0.00020 0.00018 -0.00039 -0.00021 2.63172 D19 0.53789 -0.00007 0.00004 0.00081 0.00085 0.53875 D20 -2.96942 0.00001 -0.00072 0.00048 -0.00024 -2.96966 D21 -1.56737 -0.00015 -0.00018 0.00077 0.00059 -1.56677 D22 1.20851 -0.00006 -0.00094 0.00044 -0.00050 1.20800 D23 2.70186 -0.00025 -0.00003 0.00055 0.00051 2.70238 D24 -0.80545 -0.00016 -0.00080 0.00021 -0.00058 -0.80603 D25 1.62948 -0.00070 0.00041 -0.00036 0.00005 1.62953 D26 -0.57220 -0.00087 0.00048 -0.00030 0.00018 -0.57202 D27 -2.59587 -0.00064 0.00053 -0.00040 0.00013 -2.59574 D28 -0.56143 -0.00005 -0.00060 -0.00047 -0.00107 -0.56250 D29 2.76168 0.00002 -0.00130 -0.00015 -0.00145 2.76023 D30 2.96072 -0.00012 0.00019 -0.00013 0.00006 2.96078 D31 0.00064 -0.00006 -0.00052 0.00020 -0.00032 0.00033 D32 0.00915 0.00011 0.00047 0.00016 0.00063 0.00978 D33 -2.95802 0.00003 0.00030 -0.00059 -0.00029 -2.95832 D34 2.97137 0.00005 0.00116 -0.00012 0.00104 2.97241 D35 0.00420 -0.00003 0.00099 -0.00087 0.00012 0.00432 D36 0.54353 0.00001 0.00034 -0.00021 0.00013 0.54366 D37 -2.93735 -0.00010 -0.00010 -0.00021 -0.00030 -2.93765 D38 -2.77478 0.00009 0.00052 0.00058 0.00110 -2.77368 D39 0.02753 -0.00002 0.00008 0.00059 0.00067 0.02819 D40 0.37592 0.00051 -0.00023 0.00082 0.00060 0.37652 D41 -0.38984 -0.00027 -0.00022 0.00086 0.00064 -0.38920 D42 -0.00317 -0.00005 -0.00016 -0.00035 -0.00050 -0.00367 D43 -2.68453 -0.00027 0.00069 -0.00053 0.00016 -2.68437 D44 2.72352 -0.00006 -0.00052 -0.00035 -0.00087 2.72264 D45 0.04215 -0.00028 0.00033 -0.00053 -0.00020 0.04195 D46 0.00010 0.00004 -0.00043 0.00009 -0.00033 -0.00024 D47 3.12454 0.00000 -0.00044 0.00000 -0.00044 3.12411 D48 -2.75836 0.00012 -0.00033 0.00024 -0.00009 -2.75845 D49 0.36609 0.00008 -0.00034 0.00015 -0.00019 0.36589 D50 1.20292 -0.00026 0.00043 -0.00031 0.00013 1.20305 D51 -2.40403 -0.00030 0.00020 -0.00043 -0.00023 -2.40426 D52 0.00526 0.00005 0.00069 0.00049 0.00119 0.00645 D53 -3.12326 -0.00002 0.00103 0.00066 0.00169 -3.12157 D54 2.72092 0.00024 -0.00006 0.00056 0.00050 2.72142 D55 -0.40760 0.00017 0.00027 0.00073 0.00101 -0.40660 D56 -1.22792 0.00041 0.00008 -0.00045 -0.00037 -1.22829 D57 2.42991 0.00018 0.00103 -0.00066 0.00037 2.43028 D58 -0.00518 -0.00002 -0.00096 -0.00043 -0.00139 -0.00657 D59 3.12605 0.00003 -0.00123 -0.00057 -0.00179 3.12426 D60 0.00321 -0.00001 0.00086 0.00022 0.00108 0.00429 D61 -3.12484 0.00002 0.00087 0.00029 0.00116 -3.12368 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005902 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-4.940695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.694189 3.395482 -0.089913 2 6 0 -5.771703 3.332792 1.429357 3 6 0 -4.463578 3.051172 2.085992 4 6 0 -3.282438 3.481132 1.506022 5 6 0 -3.209969 3.539570 0.101996 6 6 0 -4.324162 3.176561 -0.630413 7 1 0 -6.411214 2.659004 -0.540992 8 1 0 -6.134918 4.324938 1.819651 9 1 0 -4.501417 2.830581 3.165871 10 1 0 -2.369243 3.608691 2.107234 11 1 0 -2.239089 3.708608 -0.388574 12 1 0 -4.249414 3.024607 -1.719503 13 1 0 -6.029709 4.414704 -0.432960 14 1 0 -6.534071 2.571053 1.742726 15 6 0 -4.273379 1.044367 -0.018538 16 6 0 -4.341683 1.013403 1.377371 17 6 0 -2.978754 0.664012 1.874279 18 8 0 -2.118756 0.500731 0.771101 19 6 0 -2.871642 0.720880 -0.400856 20 1 0 -5.094177 0.904961 -0.724637 21 1 0 -5.226282 0.807639 1.985695 22 8 0 -2.273315 0.597555 -1.457234 23 8 0 -2.485929 0.488313 2.976655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522538 0.000000 3 C 2.523394 1.490527 0.000000 4 C 2.893249 2.494859 1.384313 0.000000 5 C 2.495784 2.892598 2.397146 1.407109 0.000000 6 C 1.488973 2.522386 2.722869 2.396311 1.381892 7 H 1.122496 2.178358 3.293650 3.828238 3.381834 8 H 2.169001 1.126326 2.118206 2.991156 3.481733 9 H 3.513111 2.209372 1.102828 2.159681 3.399681 10 H 3.991012 3.480283 2.167375 1.100750 2.175448 11 H 3.482092 3.990673 3.391763 2.174815 1.100837 12 H 2.209182 3.511077 3.811609 3.398157 2.159512 13 H 1.126530 2.169176 3.264523 3.489801 3.000495 14 H 2.177993 1.122342 2.152972 3.384877 3.831406 15 C 2.748006 3.094877 2.914188 3.040406 2.715034 16 C 3.107490 2.725293 2.160904 2.688538 3.047766 17 C 4.323490 3.888561 2.819230 2.857272 3.385747 18 O 4.680240 4.668821 3.705655 3.282843 3.297422 19 C 3.900891 4.310698 3.761507 3.379930 2.883113 20 H 2.639239 3.315584 3.592147 3.859391 3.342863 21 H 3.350226 2.642611 2.371754 3.340087 3.882948 22 O 4.626050 5.296474 4.834453 4.256082 3.458898 23 O 5.305507 4.613187 3.357472 3.428432 4.254182 6 7 8 9 10 6 C 0.000000 7 H 2.152126 0.000000 8 H 3.255828 2.902467 0.000000 9 H 3.816136 4.173440 2.591088 0.000000 10 H 3.391630 4.924686 3.843959 2.504463 0.000000 11 H 2.165431 4.304826 4.520355 4.303852 2.501196 12 H 1.102177 2.489163 4.215637 4.895716 4.303500 13 H 2.116808 1.799917 2.256853 4.218615 4.527831 14 H 3.298807 2.288711 1.800376 2.494871 4.307592 15 C 2.218833 2.729533 4.196000 3.658281 3.836716 16 C 2.951399 3.266662 3.791776 2.554678 3.340469 17 C 3.794273 4.647075 4.833916 2.946309 3.016108 18 O 3.740070 4.980454 5.643898 4.103681 3.392258 19 C 2.862321 4.037887 5.344984 4.452926 3.857767 20 H 2.400410 2.201131 4.387800 4.381259 4.770211 21 H 3.642751 3.348994 3.636562 2.451640 4.002915 22 O 3.397187 4.712884 6.288349 5.596779 4.667073 23 O 4.859703 5.700316 5.419730 3.095838 3.241337 11 12 13 14 15 11 H 0.000000 12 H 2.506120 0.000000 13 H 3.856079 2.599425 0.000000 14 H 4.927814 4.172816 2.896039 0.000000 15 C 3.372453 2.610595 3.823037 3.247083 0.000000 16 C 3.847544 3.693790 4.206611 2.714097 1.397923 17 C 3.864864 4.483554 5.357179 4.036631 2.324539 18 O 3.413181 4.136757 5.662553 4.972454 2.358277 19 C 3.053979 2.990693 4.859913 4.629414 1.488516 20 H 4.015583 2.489233 3.643980 3.307119 1.091659 21 H 4.793339 4.426930 4.416594 2.208840 2.231819 22 O 3.289659 3.140753 5.452546 5.682295 2.503945 23 O 4.664332 5.621082 6.292885 4.716762 3.532047 16 17 18 19 20 16 C 0.000000 17 C 1.492169 0.000000 18 O 2.360467 1.408283 0.000000 19 C 2.325658 2.278365 1.410243 0.000000 20 H 2.235273 3.359678 3.354663 2.253527 0.000000 21 H 1.093120 2.254867 3.350545 3.353727 2.715294 22 O 3.533562 3.406030 2.235786 1.220302 2.930607 23 O 2.505444 1.220237 2.235943 3.407410 4.547100 21 22 23 21 H 0.000000 22 O 4.540694 0.000000 23 O 2.931468 4.440327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.413808 0.750509 -0.501143 2 6 0 -2.392563 -0.771826 -0.514028 3 6 0 -1.289015 -1.363573 0.294482 4 6 0 -0.817897 -0.709876 1.420116 5 6 0 -0.837338 0.697040 1.432977 6 6 0 -1.336244 1.358691 0.327113 7 1 0 -2.364022 1.143426 -1.551445 8 1 0 -3.361977 -1.156103 -0.088379 9 1 0 -1.132560 -2.449128 0.179062 10 1 0 -0.283756 -1.257372 2.211691 11 1 0 -0.314492 1.243546 2.232856 12 1 0 -1.193448 2.446059 0.217407 13 1 0 -3.397701 1.100445 -0.078570 14 1 0 -2.341002 -1.145083 -1.571228 15 6 0 0.280019 0.696970 -1.041476 16 6 0 0.281887 -0.700927 -1.033174 17 6 0 1.469523 -1.131970 -0.239266 18 8 0 2.151184 0.011681 0.219711 19 6 0 1.458915 1.146337 -0.251569 20 1 0 -0.184835 1.353869 -1.779117 21 1 0 -0.153453 -1.361230 -1.787754 22 8 0 1.935112 2.230112 0.044747 23 8 0 1.952002 -2.210127 0.066952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581819 0.8603229 0.6515520 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8283219279 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.518918277824E-01 A.U. after 11 cycles Convg = 0.7363D-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 -0.000010127 0.000027245 0.000001908 2 6 0.000005287 0.000036173 0.000033974 3 6 -0.000641007 0.010013638 0.003482745 4 6 0.000030776 -0.000013640 -0.000034779 5 6 0.000024884 -0.000000303 -0.000060781 6 6 -0.000134891 0.006508870 -0.001875318 7 1 0.000017881 -0.000034164 -0.000003138 8 1 -0.000000252 -0.000002023 0.000006333 9 1 0.000004992 0.000002116 0.000002955 10 1 -0.000000794 0.000004274 0.000002535 11 1 0.000000343 0.000004889 0.000003712 12 1 0.000002825 -0.000001586 0.000000525 13 1 0.000002039 0.000000619 -0.000000375 14 1 -0.000045892 -0.000028177 -0.000013212 15 6 0.000094485 -0.006469022 0.001807332 16 6 0.000683360 -0.010048776 -0.003517943 17 6 -0.000027514 -0.000047177 0.000009823 18 8 -0.000003613 0.000011953 -0.000008634 19 6 0.000011264 0.000014742 0.000046576 20 1 -0.000017227 -0.000045808 0.000035829 21 1 0.000025106 0.000047882 0.000022500 22 8 -0.000017535 0.000058899 0.000047308 23 8 -0.000004391 -0.000040622 0.000010127 ------------------------------------------------------------------- Cartesian Forces: Max 0.010048776 RMS 0.002145753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009516441 RMS 0.001069521 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 15 24 25 26 27 28 29 30 31 DE= -7.10D-07 DEPred=-4.94D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 5.30D-03 DXMaxT set to 1.81D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00127 0.00738 0.01170 0.01218 0.01534 Eigenvalues --- 0.01850 0.02171 0.02351 0.02569 0.02783 Eigenvalues --- 0.03063 0.03153 0.03349 0.03668 0.03945 Eigenvalues --- 0.04088 0.04535 0.05162 0.05966 0.06981 Eigenvalues --- 0.07031 0.07330 0.07920 0.09094 0.10518 Eigenvalues --- 0.10750 0.11416 0.11603 0.11861 0.13213 Eigenvalues --- 0.13945 0.15818 0.17237 0.17843 0.23521 Eigenvalues --- 0.25637 0.27064 0.29510 0.31682 0.31926 Eigenvalues --- 0.32557 0.33213 0.35026 0.35288 0.36067 Eigenvalues --- 0.36330 0.36551 0.37591 0.39194 0.40707 Eigenvalues --- 0.41391 0.45348 0.46694 0.49895 0.56192 Eigenvalues --- 0.63560 0.68566 0.77705 0.78811 1.19283 Eigenvalues --- 1.254881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.85266457D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51861 -0.37227 -0.30293 0.15831 -0.00172 Iteration 1 RMS(Cart)= 0.00072823 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87718 0.00006 0.00010 -0.00005 0.00004 2.87722 R2 2.81375 0.00007 -0.00003 0.00001 -0.00002 2.81373 R3 2.12121 0.00021 0.00015 -0.00003 0.00012 2.12133 R4 2.12883 0.00000 -0.00004 0.00001 -0.00004 2.12880 R5 2.81669 -0.00013 0.00000 0.00004 0.00003 2.81672 R6 2.12845 0.00000 -0.00003 0.00000 -0.00003 2.12841 R7 2.12092 0.00041 0.00003 0.00005 0.00007 2.12099 R8 2.61597 -0.00003 0.00008 0.00000 0.00008 2.61605 R9 2.08404 0.00000 0.00001 0.00000 0.00000 2.08405 R10 4.08352 0.00952 0.00000 0.00000 0.00000 4.08352 R11 2.65905 0.00003 -0.00007 0.00003 -0.00004 2.65901 R12 2.08012 0.00000 -0.00003 0.00002 -0.00001 2.08011 R13 2.61140 0.00008 0.00013 -0.00002 0.00012 2.61152 R14 2.08028 0.00000 -0.00001 -0.00002 -0.00002 2.08026 R15 2.08281 0.00000 0.00000 0.00001 0.00001 2.08282 R16 4.19299 0.00686 0.00000 0.00000 0.00000 4.19299 R17 4.15954 0.00008 0.00104 -0.00101 0.00003 4.15956 R18 4.17410 0.00069 0.00110 -0.00015 0.00095 4.17505 R19 2.64169 -0.00010 0.00004 0.00002 0.00006 2.64176 R20 2.81289 -0.00005 -0.00005 0.00001 -0.00004 2.81285 R21 2.06294 -0.00014 -0.00010 0.00005 -0.00005 2.06289 R22 2.81979 -0.00001 -0.00009 0.00004 -0.00006 2.81973 R23 2.06570 0.00010 0.00000 0.00000 0.00000 2.06570 R24 2.66127 0.00001 0.00002 -0.00003 -0.00001 2.66126 R25 2.30591 0.00001 0.00001 0.00000 0.00001 2.30593 R26 2.66497 0.00000 0.00002 -0.00002 -0.00001 2.66497 R27 2.30604 -0.00006 0.00000 -0.00001 0.00000 2.30603 A1 1.98560 -0.00014 -0.00012 0.00006 -0.00006 1.98554 A2 1.91926 0.00000 0.00008 -0.00008 0.00000 1.91927 A3 1.90282 0.00013 0.00012 -0.00002 0.00010 1.90291 A4 1.92347 0.00026 -0.00012 0.00000 -0.00012 1.92335 A5 1.87185 -0.00006 0.00007 -0.00001 0.00006 1.87191 A6 1.85562 -0.00019 -0.00001 0.00004 0.00003 1.85565 A7 1.98525 0.00015 -0.00003 -0.00002 -0.00005 1.98520 A8 1.90279 0.00022 0.00014 0.00000 0.00013 1.90292 A9 1.91892 -0.00046 -0.00021 0.00004 -0.00017 1.91876 A10 1.87213 -0.00044 -0.00006 0.00008 0.00002 1.87215 A11 1.92293 0.00045 0.00013 -0.00008 0.00005 1.92298 A12 1.85673 0.00008 0.00003 -0.00001 0.00003 1.85676 A13 2.10084 0.00002 -0.00007 -0.00003 -0.00010 2.10074 A14 2.02534 -0.00003 -0.00006 0.00005 -0.00001 2.02533 A15 2.09629 0.00004 -0.00009 0.00001 -0.00008 2.09621 A16 2.06563 -0.00009 -0.00012 0.00016 0.00004 2.06566 A17 2.11182 0.00004 0.00012 -0.00011 0.00001 2.11183 A18 2.09145 0.00004 0.00007 0.00000 0.00006 2.09151 A19 2.06736 0.00007 -0.00002 -0.00013 -0.00015 2.06721 A20 2.09031 -0.00004 0.00008 -0.00005 0.00003 2.09033 A21 2.11209 -0.00003 0.00001 0.00015 0.00016 2.11225 A22 2.10698 -0.00003 -0.00004 0.00014 0.00010 2.10708 A23 2.02791 0.00003 0.00001 -0.00004 -0.00003 2.02789 A24 2.10046 -0.00003 -0.00010 -0.00003 -0.00013 2.10034 A25 1.74585 0.00143 0.00000 0.00038 0.00038 1.74623 A26 1.74201 0.00160 -0.00004 -0.00014 -0.00019 1.74182 A27 1.87305 0.00003 0.00001 -0.00003 -0.00003 1.87303 A28 2.22221 -0.00016 -0.00004 0.00000 -0.00004 2.22217 A29 2.11083 0.00013 -0.00014 0.00004 -0.00010 2.11073 A30 1.86825 0.00002 -0.00001 0.00000 -0.00001 1.86824 A31 2.21356 0.00003 -0.00013 0.00025 0.00011 2.21367 A32 2.10570 0.00005 -0.00001 -0.00016 -0.00018 2.10552 A33 1.90082 -0.00003 0.00002 -0.00001 0.00002 1.90084 A34 2.35104 0.00001 -0.00004 -0.00001 -0.00005 2.35099 A35 2.03125 0.00001 0.00001 0.00001 0.00003 2.03128 A36 1.88270 -0.00001 -0.00002 0.00000 -0.00002 1.88268 A37 1.89993 -0.00001 0.00000 0.00003 0.00003 1.89996 A38 2.35467 0.00000 -0.00002 -0.00001 -0.00003 2.35464 A39 2.02847 0.00001 0.00003 -0.00002 0.00001 2.02848 A40 1.86937 0.00043 -0.00031 -0.00023 -0.00054 1.86883 A41 1.84174 0.00033 -0.00015 0.00024 0.00009 1.84183 D1 -0.00969 0.00019 -0.00024 -0.00055 -0.00079 -0.01048 D2 2.07853 -0.00011 -0.00023 -0.00047 -0.00070 2.07783 D3 -2.17549 -0.00015 -0.00023 -0.00046 -0.00068 -2.17617 D4 2.15734 0.00043 -0.00043 -0.00055 -0.00099 2.15635 D5 -2.03763 0.00013 -0.00042 -0.00047 -0.00090 -2.03853 D6 -0.00846 0.00009 -0.00042 -0.00046 -0.00088 -0.00934 D7 -2.09780 0.00027 -0.00033 -0.00056 -0.00089 -2.09870 D8 -0.00959 -0.00003 -0.00032 -0.00048 -0.00081 -0.01039 D9 2.01959 -0.00007 -0.00032 -0.00047 -0.00079 2.01880 D10 -0.51970 -0.00012 -0.00022 0.00050 0.00028 -0.51942 D11 2.94811 -0.00002 0.00021 0.00027 0.00048 2.94859 D12 -2.68445 -0.00022 -0.00014 0.00055 0.00041 -2.68404 D13 0.78336 -0.00012 0.00029 0.00032 0.00061 0.78397 D14 1.58588 -0.00009 -0.00010 0.00051 0.00041 1.58629 D15 -1.22949 0.00001 0.00032 0.00028 0.00061 -1.22889 D16 -1.59396 0.00023 0.00003 -0.00032 -0.00029 -1.59425 D17 0.60866 0.00024 -0.00016 -0.00029 -0.00045 0.60821 D18 2.63172 0.00019 -0.00014 -0.00028 -0.00043 2.63129 D19 0.53875 -0.00010 0.00058 0.00015 0.00073 0.53948 D20 -2.96966 0.00001 -0.00009 0.00026 0.00017 -2.96949 D21 -1.56677 -0.00016 0.00046 0.00012 0.00058 -1.56619 D22 1.20800 -0.00005 -0.00021 0.00023 0.00002 1.20802 D23 2.70238 -0.00025 0.00039 0.00012 0.00051 2.70288 D24 -0.80603 -0.00014 -0.00028 0.00023 -0.00005 -0.80608 D25 1.62953 -0.00072 -0.00005 -0.00022 -0.00027 1.62926 D26 -0.57202 -0.00090 0.00004 -0.00016 -0.00012 -0.57213 D27 -2.59574 -0.00065 0.00003 -0.00021 -0.00018 -2.59592 D28 -0.56250 -0.00002 -0.00040 0.00028 -0.00012 -0.56262 D29 2.76023 0.00005 -0.00079 -0.00001 -0.00080 2.75943 D30 2.96078 -0.00012 0.00028 0.00016 0.00044 2.96122 D31 0.00033 -0.00005 -0.00011 -0.00013 -0.00023 0.00009 D32 0.00978 0.00009 -0.00009 -0.00030 -0.00039 0.00939 D33 -2.95832 0.00003 -0.00053 -0.00008 -0.00061 -2.95893 D34 2.97241 0.00003 0.00030 -0.00003 0.00027 2.97268 D35 0.00432 -0.00003 -0.00014 0.00019 0.00005 0.00436 D36 0.54366 0.00000 0.00043 -0.00009 0.00035 0.54400 D37 -2.93765 -0.00009 0.00001 0.00015 0.00016 -2.93749 D38 -2.77368 0.00005 0.00089 -0.00033 0.00055 -2.77313 D39 0.02819 -0.00004 0.00046 -0.00010 0.00037 0.02856 D40 0.37652 0.00043 0.00014 0.00045 0.00059 0.37710 D41 -0.38920 -0.00034 0.00046 0.00003 0.00049 -0.38871 D42 -0.00367 -0.00004 -0.00032 -0.00045 -0.00077 -0.00444 D43 -2.68437 -0.00027 0.00003 -0.00059 -0.00055 -2.68492 D44 2.72264 -0.00002 -0.00081 -0.00040 -0.00121 2.72143 D45 0.04195 -0.00025 -0.00046 -0.00054 -0.00100 0.04095 D46 -0.00024 0.00004 -0.00008 0.00018 0.00010 -0.00013 D47 3.12411 0.00001 0.00008 0.00036 0.00044 3.12455 D48 -2.75845 0.00011 0.00035 0.00015 0.00050 -2.75795 D49 0.36589 0.00008 0.00051 0.00033 0.00084 0.36673 D50 1.20305 -0.00028 0.00035 -0.00012 0.00022 1.20327 D51 -2.40426 -0.00029 -0.00017 -0.00009 -0.00026 -2.40451 D52 0.00645 0.00003 0.00062 0.00058 0.00120 0.00764 D53 -3.12157 -0.00005 0.00092 0.00067 0.00159 -3.11998 D54 2.72142 0.00023 0.00026 0.00083 0.00108 2.72251 D55 -0.40660 0.00016 0.00056 0.00092 0.00148 -0.40512 D56 -1.22829 0.00040 -0.00033 0.00025 -0.00008 -1.22837 D57 2.43028 0.00016 0.00007 0.00004 0.00011 2.43039 D58 -0.00657 0.00000 -0.00067 -0.00046 -0.00113 -0.00770 D59 3.12426 0.00006 -0.00091 -0.00053 -0.00144 3.12282 D60 0.00429 -0.00002 0.00047 0.00018 0.00065 0.00494 D61 -3.12368 0.00000 0.00034 0.00004 0.00038 -3.12330 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005101 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-2.799035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.694373 3.395300 -0.089893 2 6 0 -5.771520 3.333182 1.429440 3 6 0 -4.463316 3.051133 2.085772 4 6 0 -3.282237 3.481128 1.505604 5 6 0 -3.210029 3.539839 0.101600 6 6 0 -4.324386 3.176550 -0.630539 7 1 0 -6.411180 2.658254 -0.540546 8 1 0 -6.134212 4.325548 1.819610 9 1 0 -4.500956 2.830765 3.165706 10 1 0 -2.369064 3.609113 2.106748 11 1 0 -2.239343 3.709478 -0.389119 12 1 0 -4.249763 3.024647 -1.719649 13 1 0 -6.030347 4.414206 -0.433369 14 1 0 -6.534170 2.571792 1.743108 15 6 0 -4.273229 1.044427 -0.018447 16 6 0 -4.341806 1.013228 1.377478 17 6 0 -2.979160 0.663092 1.874549 18 8 0 -2.118655 0.501153 0.771576 19 6 0 -2.871333 0.721402 -0.400491 20 1 0 -5.093787 0.904513 -0.724686 21 1 0 -5.226508 0.807603 1.985699 22 8 0 -2.272678 0.598784 -1.456762 23 8 0 -2.486983 0.485614 2.976938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522559 0.000000 3 C 2.523386 1.490544 0.000000 4 C 2.893333 2.494838 1.384354 0.000000 5 C 2.495902 2.892595 2.397186 1.407086 0.000000 6 C 1.488964 2.522349 2.722752 2.396236 1.381954 7 H 1.122558 2.178426 3.293338 3.828072 3.381851 8 H 2.169107 1.126308 2.118223 2.990887 3.481342 9 H 3.513100 2.209383 1.102831 2.159672 3.399710 10 H 3.991069 3.480171 2.167412 1.100745 2.175463 11 H 3.482166 3.990618 3.391838 2.174799 1.100824 12 H 2.209159 3.511082 3.811500 3.398049 2.159494 13 H 1.126510 2.169255 3.264909 3.490324 3.000817 14 H 2.177917 1.122381 2.153051 3.385021 3.831656 15 C 2.747973 3.095101 2.913888 3.040116 2.715122 16 C 3.107553 2.725614 2.160904 2.688797 3.048369 17 C 4.323931 3.889058 2.819588 2.858199 3.387082 18 O 4.680168 4.668682 3.704989 3.282220 3.297511 19 C 3.900738 4.310583 3.760793 3.379072 2.882776 20 H 2.639637 3.316326 3.592235 3.859385 3.343088 21 H 3.350098 2.642917 2.371899 3.340421 3.883443 22 O 4.625670 5.296130 4.833473 4.254730 3.457878 23 O 5.306513 4.614279 3.358862 3.430795 4.256601 6 7 8 9 10 6 C 0.000000 7 H 2.152078 0.000000 8 H 3.255595 2.902916 0.000000 9 H 3.816047 4.173130 2.591114 0.000000 10 H 3.391627 4.924531 3.843445 2.504433 0.000000 11 H 2.165572 4.304908 4.519738 4.303930 2.501250 12 H 1.102181 2.489227 4.215429 4.895649 4.303480 13 H 2.116831 1.799969 2.257114 4.218965 4.528285 14 H 3.298951 2.288597 1.800412 2.494957 4.307712 15 C 2.218833 2.729076 4.196125 3.658100 3.836654 16 C 2.951677 3.266073 3.792053 2.554707 3.340983 17 C 3.795072 4.646732 4.834352 2.946482 3.017478 18 O 3.740177 4.980012 5.643498 4.102964 3.391873 19 C 2.862173 4.037515 5.344632 4.452285 3.857122 20 H 2.400624 2.201145 4.388555 4.381444 4.770325 21 H 3.642861 3.348174 3.636956 2.451943 4.003511 22 O 3.396620 4.712544 6.287673 5.595907 4.665830 23 O 4.861180 5.700208 5.420957 3.097008 3.244593 11 12 13 14 15 11 H 0.000000 12 H 2.506211 0.000000 13 H 3.856205 2.599206 0.000000 14 H 4.928110 4.173042 2.895753 0.000000 15 C 3.372920 2.610729 3.822962 3.247734 0.000000 16 C 3.848504 3.694113 4.206780 2.714640 1.397957 17 C 3.866781 4.484376 5.357900 4.037141 2.324536 18 O 3.413961 4.137129 5.662616 4.972746 2.358278 19 C 3.054200 2.990850 4.859759 4.629831 1.488494 20 H 4.016004 2.489436 3.644168 3.308252 1.091634 21 H 4.794142 4.427066 4.416519 2.209342 2.231911 22 O 3.288980 3.140507 5.452051 5.682627 2.503907 23 O 4.667437 5.622455 6.294399 4.717436 3.532036 16 17 18 19 20 16 C 0.000000 17 C 1.492139 0.000000 18 O 2.360453 1.408277 0.000000 19 C 2.325645 2.278340 1.410239 0.000000 20 H 2.235261 3.359458 3.354536 2.253427 0.000000 21 H 1.093120 2.254730 3.350635 3.353831 2.715363 22 O 3.533549 3.406008 2.235787 1.220300 2.930539 23 O 2.505397 1.220245 2.235962 3.407395 4.546749 21 22 23 21 H 0.000000 22 O 4.540843 0.000000 23 O 2.931080 4.440318 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414316 0.748415 -0.502289 2 6 0 -2.392168 -0.773944 -0.513180 3 6 0 -1.287939 -1.363908 0.295735 4 6 0 -0.817492 -0.708699 1.420820 5 6 0 -0.838303 0.698184 1.432443 6 6 0 -1.337438 1.358230 0.325645 7 1 0 -2.364103 1.140021 -1.553127 8 1 0 -3.361173 -1.158374 -0.086787 9 1 0 -1.130732 -2.449491 0.181583 10 1 0 -0.283392 -1.255048 2.213209 11 1 0 -0.316519 1.245911 2.232163 12 1 0 -1.195518 2.445615 0.214946 13 1 0 -3.398590 1.098423 -0.080715 14 1 0 -2.340654 -1.148394 -1.570001 15 6 0 0.279665 0.696257 -1.041831 16 6 0 0.282506 -0.701667 -1.032664 17 6 0 1.470708 -1.131375 -0.238935 18 8 0 2.150863 0.013015 0.220417 19 6 0 1.457917 1.146893 -0.251727 20 1 0 -0.185027 1.352324 -1.780277 21 1 0 -0.152448 -1.362836 -1.786707 22 8 0 1.933017 2.231193 0.044425 23 8 0 1.954784 -2.209017 0.066609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581606 0.8602269 0.6515095 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8202842833 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.518922498907E-01 A.U. after 11 cycles Convg = 0.7460D-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 -0.000015015 -0.000008962 0.000011105 2 6 -0.000002735 -0.000020674 0.000011929 3 6 -0.000625929 0.009997484 0.003483675 4 6 0.000014811 0.000031950 -0.000026479 5 6 -0.000026970 -0.000023336 -0.000031002 6 6 -0.000093273 0.006492437 -0.001879628 7 1 0.000033379 -0.000005421 0.000014053 8 1 0.000001419 0.000003108 0.000001188 9 1 0.000001307 -0.000008529 -0.000001105 10 1 0.000004068 -0.000015982 -0.000000953 11 1 -0.000001163 -0.000011048 -0.000006815 12 1 -0.000000022 -0.000005942 0.000000228 13 1 0.000000003 0.000005515 0.000004308 14 1 -0.000026147 -0.000012405 -0.000007082 15 6 0.000090785 -0.006454449 0.001808231 16 6 0.000658211 -0.010003954 -0.003514785 17 6 -0.000005408 -0.000021647 0.000031664 18 8 -0.000004938 -0.000028249 -0.000007276 19 6 0.000030683 0.000038652 0.000040689 20 1 -0.000036506 -0.000026242 0.000024156 21 1 0.000015304 0.000047798 0.000009681 22 8 -0.000009663 0.000046761 0.000038398 23 8 -0.000002202 -0.000016866 -0.000004177 ------------------------------------------------------------------- Cartesian Forces: Max 0.010003954 RMS 0.002140021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009474741 RMS 0.001063447 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 15 24 25 26 27 28 29 30 31 32 DE= -4.22D-07 DEPred=-2.80D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.44D-03 DXMaxT set to 1.81D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00117 0.00772 0.01096 0.01169 0.01463 Eigenvalues --- 0.01806 0.01994 0.02329 0.02657 0.02766 Eigenvalues --- 0.02974 0.03154 0.03370 0.03639 0.03922 Eigenvalues --- 0.04092 0.04707 0.05313 0.05919 0.07007 Eigenvalues --- 0.07026 0.07391 0.07946 0.09160 0.10560 Eigenvalues --- 0.10752 0.11126 0.11674 0.11895 0.13089 Eigenvalues --- 0.13899 0.15707 0.17309 0.17837 0.23249 Eigenvalues --- 0.24103 0.26488 0.29365 0.31718 0.31967 Eigenvalues --- 0.32966 0.33221 0.35063 0.35323 0.36065 Eigenvalues --- 0.36419 0.36594 0.37667 0.39385 0.40861 Eigenvalues --- 0.41313 0.45226 0.46640 0.48927 0.56046 Eigenvalues --- 0.59867 0.68496 0.74333 0.79015 1.18814 Eigenvalues --- 1.249461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.72497409D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93286 -1.01216 -0.12061 0.23369 -0.03379 Iteration 1 RMS(Cart)= 0.00079270 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87722 0.00004 0.00001 0.00004 0.00005 2.87727 R2 2.81373 0.00006 0.00000 0.00002 0.00002 2.81376 R3 2.12133 0.00018 0.00008 -0.00002 0.00005 2.12138 R4 2.12880 0.00000 -0.00002 0.00000 -0.00002 2.12877 R5 2.81672 -0.00014 0.00002 -0.00004 -0.00001 2.81671 R6 2.12841 0.00000 -0.00003 0.00003 0.00000 2.12841 R7 2.12099 0.00037 0.00007 -0.00003 0.00004 2.12104 R8 2.61605 -0.00005 0.00006 0.00000 0.00006 2.61611 R9 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 R10 4.08352 0.00947 0.00000 0.00000 0.00000 4.08352 R11 2.65901 0.00003 -0.00001 0.00000 -0.00001 2.65899 R12 2.08011 0.00000 -0.00001 -0.00001 -0.00002 2.08009 R13 2.61152 0.00005 0.00007 -0.00006 0.00000 2.61152 R14 2.08026 0.00000 -0.00001 0.00002 0.00001 2.08027 R15 2.08282 0.00000 0.00001 -0.00001 0.00000 2.08282 R16 4.19299 0.00680 0.00000 0.00000 0.00000 4.19299 R17 4.15956 0.00008 -0.00005 -0.00083 -0.00088 4.15868 R18 4.17505 0.00067 0.00059 -0.00021 0.00038 4.17543 R19 2.64176 -0.00011 0.00006 -0.00006 0.00000 2.64175 R20 2.81285 -0.00002 -0.00002 0.00003 0.00001 2.81286 R21 2.06289 -0.00013 -0.00002 -0.00003 -0.00006 2.06283 R22 2.81973 0.00001 -0.00005 -0.00004 -0.00009 2.81964 R23 2.06570 0.00011 0.00003 -0.00005 -0.00002 2.06568 R24 2.66126 0.00001 -0.00002 0.00001 -0.00001 2.66125 R25 2.30593 0.00000 0.00000 -0.00001 0.00000 2.30593 R26 2.66497 0.00001 -0.00001 0.00000 -0.00001 2.66495 R27 2.30603 -0.00004 0.00000 0.00000 -0.00001 2.30603 A1 1.98554 -0.00015 -0.00004 0.00004 0.00000 1.98554 A2 1.91927 -0.00001 -0.00005 0.00006 0.00001 1.91927 A3 1.90291 0.00012 0.00007 -0.00004 0.00003 1.90294 A4 1.92335 0.00027 -0.00002 -0.00016 -0.00019 1.92316 A5 1.87191 -0.00005 0.00001 0.00008 0.00009 1.87199 A6 1.85565 -0.00019 0.00006 0.00002 0.00008 1.85572 A7 1.98520 0.00016 0.00000 -0.00003 -0.00003 1.98518 A8 1.90292 0.00021 0.00013 -0.00006 0.00007 1.90299 A9 1.91876 -0.00045 -0.00023 0.00004 -0.00018 1.91857 A10 1.87215 -0.00044 0.00007 -0.00014 -0.00007 1.87208 A11 1.92298 0.00044 -0.00002 0.00021 0.00020 1.92318 A12 1.85676 0.00008 0.00006 -0.00004 0.00002 1.85677 A13 2.10074 0.00002 -0.00005 0.00004 -0.00002 2.10072 A14 2.02533 -0.00002 0.00002 -0.00001 0.00000 2.02533 A15 2.09621 0.00004 -0.00003 0.00000 -0.00003 2.09618 A16 2.06566 -0.00010 0.00007 -0.00012 -0.00005 2.06561 A17 2.11183 0.00004 -0.00004 0.00011 0.00007 2.11190 A18 2.09151 0.00004 0.00002 -0.00004 -0.00002 2.09149 A19 2.06721 0.00010 -0.00012 0.00016 0.00004 2.06725 A20 2.09033 -0.00004 0.00002 0.00001 0.00003 2.09036 A21 2.11225 -0.00005 0.00013 -0.00015 -0.00002 2.11223 A22 2.10708 -0.00004 0.00014 -0.00004 0.00010 2.10718 A23 2.02789 0.00003 -0.00003 0.00003 0.00000 2.02789 A24 2.10034 -0.00002 -0.00011 0.00007 -0.00005 2.10029 A25 1.74623 0.00145 0.00036 0.00028 0.00065 1.74687 A26 1.74182 0.00157 -0.00012 -0.00025 -0.00038 1.74145 A27 1.87303 0.00002 -0.00008 -0.00005 -0.00013 1.87290 A28 2.22217 -0.00016 -0.00013 -0.00008 -0.00021 2.22196 A29 2.11073 0.00013 0.00005 0.00020 0.00025 2.11098 A30 1.86824 0.00002 0.00004 0.00009 0.00013 1.86837 A31 2.21367 0.00002 0.00023 -0.00013 0.00010 2.21377 A32 2.10552 0.00005 -0.00020 0.00009 -0.00011 2.10541 A33 1.90084 -0.00002 -0.00001 -0.00005 -0.00006 1.90078 A34 2.35099 0.00002 -0.00002 0.00004 0.00003 2.35102 A35 2.03128 0.00001 0.00002 0.00001 0.00003 2.03131 A36 1.88268 -0.00001 -0.00002 0.00002 0.00000 1.88267 A37 1.89996 -0.00001 0.00006 0.00000 0.00006 1.90001 A38 2.35464 0.00001 -0.00004 0.00001 -0.00003 2.35461 A39 2.02848 0.00001 -0.00001 -0.00001 -0.00002 2.02846 A40 1.86883 0.00040 -0.00051 -0.00004 -0.00056 1.86828 A41 1.84183 0.00035 0.00008 0.00031 0.00039 1.84222 D1 -0.01048 0.00020 -0.00073 -0.00018 -0.00091 -0.01139 D2 2.07783 -0.00011 -0.00055 -0.00042 -0.00097 2.07686 D3 -2.17617 -0.00015 -0.00053 -0.00048 -0.00101 -2.17718 D4 2.15635 0.00044 -0.00084 -0.00032 -0.00116 2.15519 D5 -2.03853 0.00013 -0.00065 -0.00056 -0.00121 -2.03974 D6 -0.00934 0.00010 -0.00064 -0.00061 -0.00125 -0.01059 D7 -2.09870 0.00027 -0.00076 -0.00028 -0.00104 -2.09974 D8 -0.01039 -0.00004 -0.00058 -0.00052 -0.00110 -0.01149 D9 2.01880 -0.00007 -0.00056 -0.00058 -0.00114 2.01766 D10 -0.51942 -0.00011 0.00042 0.00029 0.00071 -0.51871 D11 2.94859 -0.00003 0.00046 0.00008 0.00055 2.94914 D12 -2.68404 -0.00020 0.00054 0.00030 0.00085 -2.68320 D13 0.78397 -0.00012 0.00059 0.00010 0.00068 0.78465 D14 1.58629 -0.00009 0.00049 0.00032 0.00081 1.58710 D15 -1.22889 0.00000 0.00053 0.00012 0.00064 -1.22824 D16 -1.59425 0.00022 -0.00025 -0.00002 -0.00027 -1.59452 D17 0.60821 0.00022 -0.00036 -0.00004 -0.00040 0.60781 D18 2.63129 0.00019 -0.00033 -0.00002 -0.00035 2.63095 D19 0.53948 -0.00010 0.00045 0.00017 0.00062 0.54010 D20 -2.96949 0.00001 0.00025 0.00023 0.00047 -2.96902 D21 -1.56619 -0.00016 0.00024 0.00035 0.00059 -1.56560 D22 1.20802 -0.00005 0.00003 0.00041 0.00045 1.20847 D23 2.70288 -0.00024 0.00014 0.00036 0.00051 2.70339 D24 -0.80608 -0.00012 -0.00006 0.00043 0.00036 -0.80572 D25 1.62926 -0.00072 -0.00012 -0.00020 -0.00032 1.62893 D26 -0.57213 -0.00091 0.00005 -0.00035 -0.00030 -0.57243 D27 -2.59592 -0.00066 -0.00006 -0.00027 -0.00033 -2.59625 D28 -0.56262 -0.00002 0.00017 -0.00014 0.00003 -0.56259 D29 2.75943 0.00006 -0.00014 0.00019 0.00005 2.75948 D30 2.96122 -0.00012 0.00037 -0.00020 0.00018 2.96140 D31 0.00009 -0.00004 0.00006 0.00013 0.00020 0.00029 D32 0.00939 0.00010 -0.00046 0.00015 -0.00031 0.00908 D33 -2.95893 0.00005 -0.00067 0.00003 -0.00063 -2.95956 D34 2.97268 0.00002 -0.00016 -0.00016 -0.00032 2.97236 D35 0.00436 -0.00003 -0.00037 -0.00027 -0.00064 0.00372 D36 0.54400 -0.00001 0.00019 -0.00025 -0.00006 0.54394 D37 -2.93749 -0.00009 0.00017 -0.00005 0.00012 -2.93738 D38 -2.77313 0.00004 0.00039 -0.00012 0.00027 -2.77286 D39 0.02856 -0.00004 0.00037 0.00008 0.00045 0.02901 D40 0.37710 0.00039 0.00038 0.00012 0.00050 0.37760 D41 -0.38871 -0.00038 0.00007 0.00046 0.00052 -0.38818 D42 -0.00444 -0.00003 -0.00055 -0.00032 -0.00088 -0.00532 D43 -2.68492 -0.00026 -0.00065 -0.00045 -0.00110 -2.68602 D44 2.72143 0.00000 -0.00095 -0.00009 -0.00104 2.72039 D45 0.04095 -0.00022 -0.00105 -0.00022 -0.00127 0.03968 D46 -0.00013 0.00004 0.00022 0.00030 0.00051 0.00038 D47 3.12455 0.00001 0.00055 0.00037 0.00092 3.12547 D48 -2.75795 0.00009 0.00063 0.00016 0.00079 -2.75716 D49 0.36673 0.00006 0.00097 0.00023 0.00119 0.36793 D50 1.20327 -0.00029 0.00035 -0.00010 0.00025 1.20352 D51 -2.40451 -0.00029 -0.00013 0.00009 -0.00003 -2.40455 D52 0.00764 0.00001 0.00072 0.00025 0.00098 0.00862 D53 -3.11998 -0.00006 0.00093 0.00036 0.00129 -3.11870 D54 2.72251 0.00021 0.00094 0.00030 0.00124 2.72375 D55 -0.40512 0.00014 0.00115 0.00041 0.00155 -0.40357 D56 -1.22837 0.00040 0.00020 -0.00019 0.00001 -1.22836 D57 2.43039 0.00015 0.00001 -0.00031 -0.00030 2.43009 D58 -0.00770 0.00002 -0.00058 -0.00007 -0.00065 -0.00834 D59 3.12282 0.00007 -0.00075 -0.00015 -0.00090 3.12192 D60 0.00494 -0.00004 0.00024 -0.00014 0.00010 0.00505 D61 -3.12330 -0.00001 -0.00003 -0.00019 -0.00022 -3.12352 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003928 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-1.833152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.694540 3.394956 -0.089839 2 6 0 -5.771260 3.333489 1.429567 3 6 0 -4.462982 3.051089 2.085582 4 6 0 -3.281925 3.480952 1.505198 5 6 0 -3.210101 3.539865 0.101189 6 6 0 -4.324588 3.176563 -0.630748 7 1 0 -6.410973 2.657195 -0.539988 8 1 0 -6.133308 4.326173 1.819522 9 1 0 -4.500421 2.830713 3.165523 10 1 0 -2.368550 3.608654 2.106079 11 1 0 -2.239622 3.709980 -0.389789 12 1 0 -4.250125 3.024734 -1.719882 13 1 0 -6.031174 4.413493 -0.433723 14 1 0 -6.534302 2.572599 1.743580 15 6 0 -4.273194 1.044504 -0.018457 16 6 0 -4.342057 1.013092 1.377447 17 6 0 -2.979733 0.662441 1.874893 18 8 0 -2.118688 0.501644 0.772178 19 6 0 -2.870987 0.722273 -0.400053 20 1 0 -5.093621 0.904064 -0.724698 21 1 0 -5.226926 0.807863 1.985543 22 8 0 -2.271761 0.600863 -1.456136 23 8 0 -2.488197 0.483555 2.977340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522583 0.000000 3 C 2.523378 1.490536 0.000000 4 C 2.893484 2.494846 1.384385 0.000000 5 C 2.495982 2.892527 2.397171 1.407079 0.000000 6 C 1.488975 2.522377 2.722747 2.396261 1.381955 7 H 1.122587 2.178475 3.292938 3.827833 3.381685 8 H 2.169180 1.126306 2.118164 2.990582 3.480817 9 H 3.513072 2.209380 1.102833 2.159681 3.399701 10 H 3.991232 3.480204 2.167474 1.100736 2.175437 11 H 3.482193 3.990522 3.391891 2.174816 1.100830 12 H 2.209171 3.511155 3.811503 3.398042 2.159470 13 H 1.126497 2.169289 3.265313 3.491048 3.001301 14 H 2.177819 1.122403 2.153203 3.385245 3.831887 15 C 2.747716 3.095227 2.913654 3.039805 2.715015 16 C 3.107316 2.725725 2.160904 2.688964 3.048727 17 C 4.324001 3.889143 2.819584 2.858670 3.388018 18 O 4.679855 4.668275 3.704108 3.281267 3.297301 19 C 3.900245 4.310167 3.759815 3.377745 2.881851 20 H 2.639827 3.316950 3.592366 3.859408 3.343229 21 H 3.349465 2.642762 2.371851 3.340533 3.883581 22 O 4.624839 5.295377 4.832062 4.252628 3.455933 23 O 5.307021 4.614783 3.359648 3.432432 4.258452 6 7 8 9 10 6 C 0.000000 7 H 2.151972 0.000000 8 H 3.255288 2.903425 0.000000 9 H 3.816046 4.172665 2.591224 0.000000 10 H 3.391609 4.924239 3.843221 2.504493 0.000000 11 H 2.165566 4.304774 4.519019 4.304017 2.501249 12 H 1.102183 2.489276 4.215151 4.895659 4.303401 13 H 2.116896 1.800034 2.257248 4.219357 4.529147 14 H 3.299249 2.288460 1.800440 2.495039 4.307935 15 C 2.218833 2.728161 4.196134 3.657856 3.836168 16 C 2.951908 3.264972 3.792164 2.554612 3.341044 17 C 3.795746 4.645869 4.834360 2.946120 3.017808 18 O 3.740239 4.979146 5.642794 4.101868 3.390462 19 C 2.861767 4.036706 5.343907 4.451282 3.855429 20 H 2.400935 2.200681 4.389172 4.381516 4.770127 21 H 3.642792 3.346685 3.636976 2.451956 4.003657 22 O 3.395525 4.711783 6.286447 5.594541 4.663213 23 O 4.862399 5.699515 5.421539 3.097355 3.246483 11 12 13 14 15 11 H 0.000000 12 H 2.506159 0.000000 13 H 3.856517 2.599036 0.000000 14 H 4.928404 4.173422 2.895284 0.000000 15 C 3.373139 2.610879 3.822699 3.248455 0.000000 16 C 3.849228 3.694401 4.206682 2.715152 1.397955 17 C 3.868338 4.485168 5.358301 4.037438 2.324605 18 O 3.414412 4.137556 5.662535 4.972940 2.358325 19 C 3.053706 2.990868 4.859322 4.630199 1.488500 20 H 4.016296 2.489802 3.644140 3.309375 1.091605 21 H 4.794629 4.427056 4.415906 2.209541 2.231954 22 O 3.287056 3.139846 5.451115 5.682885 2.503891 23 O 4.670028 5.623688 6.295430 4.717758 3.532092 16 17 18 19 20 16 C 0.000000 17 C 1.492091 0.000000 18 O 2.360361 1.408274 0.000000 19 C 2.325539 2.278330 1.410233 0.000000 20 H 2.235118 3.359283 3.354521 2.253563 0.000000 21 H 1.093111 2.254610 3.350697 3.353929 2.715222 22 O 3.533448 3.405990 2.235768 1.220296 2.930841 23 O 2.505367 1.220244 2.235979 3.407389 4.546443 21 22 23 21 H 0.000000 22 O 4.541035 0.000000 23 O 2.930781 4.440305 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414703 0.746169 -0.503312 2 6 0 -2.391610 -0.776214 -0.511992 3 6 0 -1.286621 -1.364271 0.297259 4 6 0 -0.816559 -0.707427 1.421590 5 6 0 -0.838827 0.699440 1.431722 6 6 0 -1.338554 1.357847 0.324214 7 1 0 -2.364016 1.136309 -1.554703 8 1 0 -3.360123 -1.160700 -0.084534 9 1 0 -1.128466 -2.449841 0.184284 10 1 0 -0.281695 -1.252354 2.214429 11 1 0 -0.317930 1.248577 2.231061 12 1 0 -1.197609 2.445248 0.212404 13 1 0 -3.399409 1.096206 -0.082808 14 1 0 -2.340468 -1.151989 -1.568385 15 6 0 0.279129 0.695590 -1.042437 16 6 0 0.282975 -0.702323 -1.032291 17 6 0 1.471684 -1.130793 -0.238742 18 8 0 2.150525 0.014344 0.220685 19 6 0 1.456696 1.147449 -0.252001 20 1 0 -0.185594 1.350600 -1.781758 21 1 0 -0.151910 -1.364410 -1.785555 22 8 0 1.930494 2.232260 0.044352 23 8 0 1.957175 -2.207911 0.066401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581398 0.8603076 0.6515637 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8261967490 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.518925550314E-01 A.U. after 11 cycles Convg = 0.5111D-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 -0.000004991 -0.000023244 0.000011560 2 6 -0.000012892 -0.000029068 -0.000018883 3 6 -0.000592520 0.009994760 0.003496492 4 6 -0.000027981 0.000022573 -0.000024643 5 6 -0.000022722 0.000000892 -0.000030648 6 6 -0.000108209 0.006482549 -0.001862936 7 1 0.000028816 0.000015508 0.000023108 8 1 -0.000001858 0.000003867 -0.000004197 9 1 -0.000000276 -0.000008496 -0.000001571 10 1 0.000002078 -0.000010754 0.000005541 11 1 -0.000000006 -0.000028612 -0.000004224 12 1 -0.000002488 -0.000006416 0.000001248 13 1 -0.000000005 0.000004961 0.000004762 14 1 -0.000003558 -0.000004581 0.000006398 15 6 0.000126732 -0.006466503 0.001842369 16 6 0.000610081 -0.009982908 -0.003486024 17 6 0.000012090 -0.000007989 0.000021514 18 8 0.000001272 -0.000048573 -0.000008272 19 6 0.000030756 0.000040835 0.000014757 20 1 -0.000035223 -0.000008988 -0.000006829 21 1 0.000002135 0.000031237 0.000001967 22 8 -0.000002102 0.000029043 0.000023529 23 8 0.000000873 -0.000000092 -0.000005020 ------------------------------------------------------------------- Cartesian Forces: Max 0.009994760 RMS 0.002138008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009481104 RMS 0.001063210 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 24 25 26 27 28 29 30 31 32 33 DE= -3.05D-07 DEPred=-1.83D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 6.00D-03 DXMaxT set to 1.81D+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 0 1 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00113 0.00776 0.01016 0.01160 0.01465 Eigenvalues --- 0.01746 0.01945 0.02346 0.02637 0.02810 Eigenvalues --- 0.02991 0.03128 0.03361 0.03661 0.03945 Eigenvalues --- 0.04102 0.04765 0.05296 0.05623 0.06937 Eigenvalues --- 0.07024 0.07351 0.07622 0.09348 0.10570 Eigenvalues --- 0.10754 0.10974 0.11808 0.11886 0.13041 Eigenvalues --- 0.14109 0.15489 0.17080 0.17444 0.22202 Eigenvalues --- 0.23602 0.25996 0.29355 0.31699 0.31979 Eigenvalues --- 0.32928 0.33240 0.35110 0.35350 0.36110 Eigenvalues --- 0.36420 0.36625 0.38116 0.39535 0.40322 Eigenvalues --- 0.41611 0.44382 0.46815 0.48432 0.55812 Eigenvalues --- 0.57664 0.68515 0.71988 0.79575 1.18566 Eigenvalues --- 1.246021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.65954150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69829 -0.73107 -0.22978 0.28450 -0.02194 Iteration 1 RMS(Cart)= 0.00047035 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87727 0.00003 0.00001 -0.00002 -0.00001 2.87725 R2 2.81376 0.00004 0.00002 0.00000 0.00002 2.81378 R3 2.12138 0.00018 0.00001 -0.00005 -0.00004 2.12134 R4 2.12877 0.00000 -0.00001 0.00001 0.00000 2.12878 R5 2.81671 -0.00014 -0.00002 0.00002 0.00000 2.81671 R6 2.12841 0.00000 0.00001 -0.00001 0.00001 2.12842 R7 2.12104 0.00034 0.00002 0.00000 0.00002 2.12105 R8 2.61611 -0.00008 0.00001 -0.00002 -0.00002 2.61609 R9 2.08405 0.00000 0.00000 -0.00001 0.00000 2.08405 R10 4.08352 0.00948 0.00000 0.00000 0.00000 4.08352 R11 2.65899 0.00003 0.00002 0.00002 0.00003 2.65903 R12 2.08009 0.00000 0.00000 0.00001 0.00001 2.08010 R13 2.61152 0.00006 -0.00004 -0.00004 -0.00007 2.61144 R14 2.08027 0.00000 0.00001 0.00000 0.00000 2.08027 R15 2.08282 0.00000 0.00000 0.00001 0.00000 2.08283 R16 4.19299 0.00679 0.00000 0.00000 0.00000 4.19299 R17 4.15868 0.00010 -0.00092 -0.00013 -0.00105 4.15764 R18 4.17543 0.00067 0.00005 -0.00054 -0.00049 4.17494 R19 2.64175 -0.00010 -0.00003 0.00000 -0.00003 2.64172 R20 2.81286 -0.00001 0.00002 0.00001 0.00003 2.81288 R21 2.06283 -0.00012 -0.00002 0.00004 0.00003 2.06286 R22 2.81964 0.00002 -0.00002 0.00002 0.00000 2.81965 R23 2.06568 0.00013 -0.00004 0.00004 0.00000 2.06568 R24 2.66125 0.00003 -0.00001 0.00000 -0.00001 2.66124 R25 2.30593 0.00000 0.00000 -0.00001 -0.00001 2.30592 R26 2.66495 0.00001 -0.00001 0.00000 -0.00001 2.66495 R27 2.30603 -0.00002 -0.00001 0.00000 -0.00001 2.30602 A1 1.98554 -0.00015 0.00008 0.00000 0.00007 1.98561 A2 1.91927 -0.00001 0.00000 -0.00007 -0.00007 1.91921 A3 1.90294 0.00012 -0.00002 -0.00001 -0.00003 1.90291 A4 1.92316 0.00028 -0.00017 0.00011 -0.00005 1.92311 A5 1.87199 -0.00004 0.00006 -0.00006 0.00001 1.87200 A6 1.85572 -0.00020 0.00004 0.00003 0.00007 1.85580 A7 1.98518 0.00018 -0.00003 0.00001 -0.00002 1.98515 A8 1.90299 0.00021 -0.00001 -0.00001 -0.00001 1.90298 A9 1.91857 -0.00044 -0.00003 0.00001 -0.00002 1.91855 A10 1.87208 -0.00044 -0.00006 0.00008 0.00002 1.87210 A11 1.92318 0.00041 0.00013 -0.00010 0.00003 1.92321 A12 1.85677 0.00008 -0.00001 0.00001 0.00000 1.85678 A13 2.10072 0.00000 0.00003 -0.00004 0.00000 2.10072 A14 2.02533 -0.00002 0.00002 0.00001 0.00003 2.02537 A15 2.09618 0.00005 0.00001 0.00003 0.00003 2.09621 A16 2.06561 -0.00009 0.00002 0.00007 0.00010 2.06571 A17 2.11190 0.00003 -0.00003 -0.00006 -0.00009 2.11180 A18 2.09149 0.00004 -0.00001 -0.00002 -0.00003 2.09147 A19 2.06725 0.00010 0.00004 -0.00007 -0.00004 2.06722 A20 2.09036 -0.00004 -0.00004 0.00003 -0.00002 2.09035 A21 2.11223 -0.00005 0.00000 0.00002 0.00003 2.11226 A22 2.10718 -0.00004 0.00003 0.00006 0.00010 2.10727 A23 2.02789 0.00003 0.00002 -0.00003 -0.00002 2.02787 A24 2.10029 -0.00001 0.00002 0.00000 0.00002 2.10031 A25 1.74687 0.00147 0.00053 -0.00012 0.00040 1.74728 A26 1.74145 0.00155 -0.00037 0.00021 -0.00016 1.74129 A27 1.87290 0.00005 -0.00008 0.00000 -0.00008 1.87282 A28 2.22196 -0.00016 -0.00017 0.00003 -0.00014 2.22182 A29 2.11098 0.00011 0.00022 0.00004 0.00026 2.11125 A30 1.86837 -0.00001 0.00008 0.00001 0.00008 1.86845 A31 2.21377 0.00002 0.00012 0.00004 0.00015 2.21392 A32 2.10541 0.00008 -0.00005 -0.00003 -0.00008 2.10533 A33 1.90078 -0.00001 -0.00004 -0.00001 -0.00005 1.90073 A34 2.35102 0.00001 0.00002 0.00001 0.00004 2.35106 A35 2.03131 0.00000 0.00001 0.00000 0.00002 2.03132 A36 1.88267 0.00000 0.00000 0.00001 0.00001 1.88268 A37 1.90001 -0.00003 0.00004 0.00000 0.00004 1.90005 A38 2.35461 0.00002 -0.00002 0.00002 0.00000 2.35461 A39 2.02846 0.00001 -0.00002 -0.00001 -0.00003 2.02843 A40 1.86828 0.00039 -0.00034 0.00012 -0.00022 1.86805 A41 1.84222 0.00038 0.00039 -0.00002 0.00037 1.84259 D1 -0.01139 0.00019 -0.00056 0.00009 -0.00048 -0.01187 D2 2.07686 -0.00011 -0.00066 0.00019 -0.00047 2.07639 D3 -2.17718 -0.00014 -0.00069 0.00020 -0.00049 -2.17767 D4 2.15519 0.00044 -0.00072 0.00018 -0.00054 2.15465 D5 -2.03974 0.00014 -0.00082 0.00028 -0.00054 -2.04028 D6 -0.01059 0.00011 -0.00084 0.00029 -0.00055 -0.01115 D7 -2.09974 0.00027 -0.00068 0.00017 -0.00051 -2.10025 D8 -0.01149 -0.00004 -0.00078 0.00027 -0.00051 -0.01199 D9 2.01766 -0.00007 -0.00081 0.00029 -0.00052 2.01714 D10 -0.51871 -0.00011 0.00055 -0.00002 0.00053 -0.51818 D11 2.94914 -0.00002 0.00032 -0.00012 0.00020 2.94934 D12 -2.68320 -0.00020 0.00062 -0.00002 0.00060 -2.68259 D13 0.78465 -0.00012 0.00039 -0.00011 0.00027 0.78493 D14 1.58710 -0.00009 0.00062 -0.00008 0.00054 1.58763 D15 -1.22824 0.00000 0.00039 -0.00018 0.00021 -1.22803 D16 -1.59452 0.00021 -0.00018 -0.00002 -0.00019 -1.59471 D17 0.60781 0.00020 -0.00019 0.00001 -0.00018 0.60763 D18 2.63095 0.00018 -0.00018 0.00002 -0.00016 2.63079 D19 0.54010 -0.00010 0.00020 -0.00009 0.00011 0.54021 D20 -2.96902 0.00001 0.00038 -0.00008 0.00030 -2.96871 D21 -1.56560 -0.00016 0.00027 -0.00014 0.00013 -1.56547 D22 1.20847 -0.00005 0.00045 -0.00013 0.00032 1.20879 D23 2.70339 -0.00023 0.00024 -0.00014 0.00010 2.70349 D24 -0.80572 -0.00011 0.00042 -0.00013 0.00029 -0.80543 D25 1.62893 -0.00073 -0.00025 0.00006 -0.00018 1.62875 D26 -0.57243 -0.00094 -0.00027 0.00011 -0.00016 -0.57259 D27 -2.59625 -0.00067 -0.00027 0.00007 -0.00021 -2.59645 D28 -0.56259 -0.00001 0.00028 -0.00006 0.00022 -0.56237 D29 2.75948 0.00006 0.00038 -0.00003 0.00035 2.75984 D30 2.96140 -0.00012 0.00009 -0.00007 0.00002 2.96142 D31 0.00029 -0.00004 0.00019 -0.00004 0.00016 0.00045 D32 0.00908 0.00010 -0.00035 0.00018 -0.00017 0.00890 D33 -2.95956 0.00006 -0.00032 0.00032 0.00000 -2.95957 D34 2.97236 0.00002 -0.00046 0.00014 -0.00032 2.97204 D35 0.00372 -0.00002 -0.00042 0.00028 -0.00014 0.00358 D36 0.54394 -0.00001 -0.00008 -0.00013 -0.00021 0.54373 D37 -2.93738 -0.00009 0.00015 -0.00003 0.00012 -2.93725 D38 -2.77286 0.00004 -0.00012 -0.00027 -0.00039 -2.77325 D39 0.02901 -0.00004 0.00011 -0.00017 -0.00006 0.02895 D40 0.37760 0.00036 0.00019 0.00009 0.00029 0.37789 D41 -0.38818 -0.00040 0.00022 -0.00014 0.00008 -0.38810 D42 -0.00532 -0.00001 -0.00047 -0.00015 -0.00062 -0.00594 D43 -2.68602 -0.00024 -0.00078 -0.00017 -0.00094 -2.68697 D44 2.72039 0.00002 -0.00046 0.00003 -0.00043 2.71996 D45 0.03968 -0.00021 -0.00077 0.00001 -0.00076 0.03893 D46 0.00038 0.00003 0.00043 0.00020 0.00063 0.00101 D47 3.12547 0.00000 0.00072 0.00016 0.00088 3.12635 D48 -2.75716 0.00007 0.00053 0.00004 0.00057 -2.75660 D49 0.36793 0.00004 0.00082 0.00000 0.00082 0.36875 D50 1.20352 -0.00031 0.00011 -0.00006 0.00005 1.20357 D51 -2.40455 -0.00030 0.00004 0.00013 0.00017 -2.40438 D52 0.00862 -0.00002 0.00037 0.00005 0.00041 0.00903 D53 -3.11870 -0.00007 0.00046 0.00008 0.00053 -3.11816 D54 2.72375 0.00018 0.00070 0.00008 0.00079 2.72453 D55 -0.40357 0.00013 0.00079 0.00011 0.00090 -0.40267 D56 -1.22836 0.00040 0.00008 0.00020 0.00028 -1.22808 D57 2.43009 0.00016 -0.00030 0.00017 -0.00013 2.42995 D58 -0.00834 0.00003 -0.00010 0.00008 -0.00002 -0.00836 D59 3.12192 0.00008 -0.00017 0.00006 -0.00011 3.12181 D60 0.00505 -0.00004 -0.00019 -0.00017 -0.00037 0.00468 D61 -3.12352 -0.00001 -0.00042 -0.00014 -0.00056 -3.12408 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003171 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-8.564600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.694580 3.394692 -0.089811 2 6 0 -5.771142 3.333592 1.429611 3 6 0 -4.462823 3.051122 2.085516 4 6 0 -3.281791 3.480770 1.504945 5 6 0 -3.210082 3.539794 0.100916 6 6 0 -4.324635 3.176592 -0.630894 7 1 0 -6.410785 2.656542 -0.539629 8 1 0 -6.132985 4.326434 1.819362 9 1 0 -4.500151 2.830704 3.165451 10 1 0 -2.368293 3.608098 2.105729 11 1 0 -2.239602 3.709752 -0.390119 12 1 0 -4.250299 3.024719 -1.720031 13 1 0 -6.031598 4.413038 -0.433891 14 1 0 -6.534295 2.572901 1.743869 15 6 0 -4.273253 1.044574 -0.018456 16 6 0 -4.342222 1.013091 1.377426 17 6 0 -2.980040 0.662158 1.875064 18 8 0 -2.118787 0.501791 0.772455 19 6 0 -2.870836 0.722941 -0.399834 20 1 0 -5.093697 0.903944 -0.724663 21 1 0 -5.227144 0.808289 1.985589 22 8 0 -2.271219 0.602541 -1.455806 23 8 0 -2.488775 0.482677 2.977530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522576 0.000000 3 C 2.523353 1.490536 0.000000 4 C 2.893476 2.494836 1.384376 0.000000 5 C 2.496029 2.892573 2.397248 1.407097 0.000000 6 C 1.488988 2.522442 2.722815 2.396217 1.381916 7 H 1.122565 2.178404 3.292664 3.827563 3.381558 8 H 2.169166 1.126309 2.118183 2.990537 3.480693 9 H 3.513043 2.209401 1.102831 2.159692 3.399773 10 H 3.991256 3.480212 2.167415 1.100742 2.175442 11 H 3.482287 3.990575 3.391943 2.174824 1.100833 12 H 2.209174 3.511213 3.811568 3.398008 2.159445 13 H 1.126499 2.169259 3.265468 3.491367 3.001587 14 H 2.177807 1.122413 2.153234 3.385276 3.832045 15 C 2.747420 3.095185 2.913567 3.039539 2.714904 16 C 3.107037 2.725666 2.160904 2.688906 3.048843 17 C 4.323911 3.889118 2.819590 2.858779 3.388408 18 O 4.679602 4.668045 3.703745 3.280768 3.297173 19 C 3.899731 4.309773 3.759231 3.376787 2.881059 20 H 2.639682 3.317080 3.592420 3.859298 3.343245 21 H 3.348920 2.642385 2.371597 3.340295 3.883510 22 O 4.624008 5.294689 4.831112 4.251059 3.454316 23 O 5.307127 4.614943 3.359980 3.433067 4.259244 6 7 8 9 10 6 C 0.000000 7 H 2.151930 0.000000 8 H 3.255153 2.903541 0.000000 9 H 3.816108 4.172345 2.591392 0.000000 10 H 3.391545 4.923933 3.843296 2.504431 0.000000 11 H 2.165548 4.304692 4.518909 4.304055 2.501230 12 H 1.102185 2.489298 4.215006 4.895713 4.303338 13 H 2.116915 1.800067 2.257195 4.219523 4.529614 14 H 3.299475 2.288364 1.800452 2.495015 4.307917 15 C 2.218833 2.727472 4.196044 3.657732 3.835713 16 C 2.952015 3.264197 3.792147 2.554543 3.340791 17 C 3.796069 4.645247 4.834366 2.945917 3.017616 18 O 3.740282 4.978530 5.642490 4.101361 3.389545 19 C 2.861350 4.036037 5.343371 4.450684 3.854157 20 H 2.401078 2.200127 4.389262 4.381516 4.769842 21 H 3.642714 3.345709 3.636692 2.451684 4.003298 22 O 3.394515 4.711084 6.285487 5.593645 4.661258 23 O 4.862950 5.698970 5.421816 3.097447 3.246970 11 12 13 14 15 11 H 0.000000 12 H 2.506160 0.000000 13 H 3.856910 2.598964 0.000000 14 H 4.928562 4.173653 2.895073 0.000000 15 C 3.372987 2.610911 3.822422 3.248674 0.000000 16 C 3.849312 3.694501 4.206483 2.715229 1.397940 17 C 3.868738 4.485528 5.358394 4.037435 2.324664 18 O 3.414262 4.137752 5.662438 4.972912 2.358364 19 C 3.052800 2.990655 4.858847 4.630200 1.488513 20 H 4.016259 2.489932 3.643892 3.309741 1.091619 21 H 4.794568 4.427009 4.415342 2.209282 2.232025 22 O 3.285033 3.139031 5.450197 5.682786 2.503899 23 O 4.670885 5.624236 6.295802 4.717752 3.532142 16 17 18 19 20 16 C 0.000000 17 C 1.492092 0.000000 18 O 2.360314 1.408269 0.000000 19 C 2.325472 2.278329 1.410229 0.000000 20 H 2.235040 3.359254 3.354576 2.253749 0.000000 21 H 1.093112 2.254561 3.350749 3.354060 2.715221 22 O 3.533385 3.405977 2.235739 1.220292 2.931176 23 O 2.505382 1.220240 2.235982 3.407387 4.546352 21 22 23 21 H 0.000000 22 O 4.541258 0.000000 23 O 2.930637 4.440289 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414832 0.744856 -0.503785 2 6 0 -2.391254 -0.777520 -0.511232 3 6 0 -1.285869 -1.364531 0.298238 4 6 0 -0.815855 -0.706664 1.421979 5 6 0 -0.838881 0.700214 1.431298 6 6 0 -1.339098 1.357647 0.323482 7 1 0 -2.363954 1.134089 -1.555479 8 1 0 -3.359549 -1.161954 -0.083228 9 1 0 -1.127154 -2.450087 0.185922 10 1 0 -0.280334 -1.250815 2.214916 11 1 0 -0.318035 1.250084 2.230170 12 1 0 -1.198681 2.445039 0.210916 13 1 0 -3.399775 1.094882 -0.083821 14 1 0 -2.340257 -1.154122 -1.567348 15 6 0 0.278716 0.695153 -1.042900 16 6 0 0.283140 -0.702738 -1.032081 17 6 0 1.472215 -1.130454 -0.238672 18 8 0 2.150431 0.015152 0.220493 19 6 0 1.455863 1.147776 -0.252250 20 1 0 -0.186219 1.349502 -1.782694 21 1 0 -0.151875 -1.365501 -1.784677 22 8 0 1.928745 2.232895 0.044419 23 8 0 1.958446 -2.207240 0.066445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581371 0.8604269 0.6516314 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8356631316 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.518927019828E-01 A.U. after 11 cycles Convg = 0.4937D-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 0.000005660 -0.000001366 0.000006403 2 6 -0.000008507 -0.000023690 -0.000012912 3 6 -0.000582297 0.010018080 0.003484036 4 6 -0.000026604 0.000023048 0.000004216 5 6 -0.000015427 -0.000004132 -0.000009178 6 6 -0.000144706 0.006483713 -0.001869950 7 1 0.000014426 0.000013898 0.000010444 8 1 -0.000000038 0.000001355 -0.000001807 9 1 -0.000000103 -0.000003065 -0.000000777 10 1 0.000002261 -0.000001414 0.000001824 11 1 -0.000002045 -0.000023439 -0.000004470 12 1 -0.000002970 -0.000002901 0.000000678 13 1 -0.000001186 0.000001298 0.000002037 14 1 0.000001280 0.000000727 0.000007164 15 6 0.000143682 -0.006489276 0.001874823 16 6 0.000598247 -0.010003254 -0.003470449 17 6 0.000004653 0.000000872 -0.000000098 18 8 0.000006796 -0.000044043 -0.000006708 19 6 0.000016323 0.000024133 0.000000657 20 1 -0.000010090 -0.000001857 -0.000013994 21 1 -0.000002209 0.000010468 -0.000010714 22 8 0.000001606 0.000016111 0.000008482 23 8 0.000001247 0.000004734 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.010018080 RMS 0.002141774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009523992 RMS 0.001067439 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 24 25 26 27 28 29 30 31 32 33 34 DE= -1.47D-07 DEPred=-8.56D-08 R= 1.72D+00 Trust test= 1.72D+00 RLast= 3.63D-03 DXMaxT set to 1.81D+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 0 1 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00123 0.00747 0.01037 0.01218 0.01461 Eigenvalues --- 0.01699 0.01917 0.02299 0.02526 0.02824 Eigenvalues --- 0.02853 0.03101 0.03354 0.03679 0.03936 Eigenvalues --- 0.04090 0.04523 0.05125 0.05448 0.06496 Eigenvalues --- 0.07027 0.07178 0.07438 0.09194 0.10544 Eigenvalues --- 0.10748 0.11012 0.11654 0.11841 0.13255 Eigenvalues --- 0.13708 0.15723 0.17142 0.17498 0.21736 Eigenvalues --- 0.23592 0.25982 0.29314 0.31663 0.31926 Eigenvalues --- 0.32658 0.33228 0.35080 0.35280 0.36138 Eigenvalues --- 0.36389 0.36611 0.37854 0.39208 0.40114 Eigenvalues --- 0.41450 0.43771 0.46788 0.48125 0.54615 Eigenvalues --- 0.56620 0.68587 0.71103 0.79294 1.18460 Eigenvalues --- 1.246041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.66620933D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64184 -0.67102 -0.20275 0.30537 -0.07344 Iteration 1 RMS(Cart)= 0.00022283 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87725 0.00004 -0.00001 0.00000 -0.00001 2.87724 R2 2.81378 0.00002 0.00002 -0.00001 0.00001 2.81379 R3 2.12134 0.00019 -0.00005 0.00001 -0.00004 2.12130 R4 2.12878 0.00000 0.00001 -0.00001 0.00000 2.12878 R5 2.81671 -0.00014 0.00000 0.00000 0.00000 2.81671 R6 2.12842 0.00000 0.00001 0.00001 0.00001 2.12843 R7 2.12105 0.00033 0.00000 0.00001 0.00000 2.12105 R8 2.61609 -0.00010 -0.00002 -0.00001 -0.00003 2.61606 R9 2.08405 0.00000 0.00000 0.00001 0.00000 2.08405 R10 4.08352 0.00952 0.00000 0.00000 0.00000 4.08352 R11 2.65903 0.00003 0.00003 0.00001 0.00004 2.65907 R12 2.08010 0.00000 0.00001 0.00000 0.00000 2.08011 R13 2.61144 0.00008 -0.00006 0.00000 -0.00007 2.61137 R14 2.08027 0.00000 0.00001 0.00000 0.00001 2.08028 R15 2.08283 0.00000 0.00000 0.00000 0.00000 2.08283 R16 4.19299 0.00681 0.00000 0.00000 0.00000 4.19299 R17 4.15764 0.00011 -0.00057 0.00030 -0.00027 4.15737 R18 4.17494 0.00067 -0.00049 -0.00004 -0.00053 4.17441 R19 2.64172 -0.00010 -0.00003 -0.00001 -0.00003 2.64169 R20 2.81288 -0.00001 0.00002 0.00002 0.00004 2.81292 R21 2.06286 -0.00013 0.00002 -0.00001 0.00002 2.06288 R22 2.81965 0.00002 0.00001 0.00001 0.00001 2.81966 R23 2.06568 0.00013 0.00001 -0.00002 -0.00002 2.06566 R24 2.66124 0.00004 0.00000 0.00000 0.00000 2.66124 R25 2.30592 0.00000 -0.00001 0.00000 0.00000 2.30591 R26 2.66495 0.00002 0.00000 0.00000 -0.00001 2.66494 R27 2.30602 -0.00001 0.00000 0.00000 0.00000 2.30601 A1 1.98561 -0.00017 0.00004 0.00001 0.00005 1.98567 A2 1.91921 0.00000 -0.00004 0.00003 -0.00001 1.91920 A3 1.90291 0.00012 -0.00004 0.00001 -0.00003 1.90288 A4 1.92311 0.00028 0.00001 -0.00009 -0.00008 1.92303 A5 1.87200 -0.00004 -0.00001 0.00004 0.00003 1.87203 A6 1.85580 -0.00020 0.00004 -0.00001 0.00003 1.85583 A7 1.98515 0.00019 0.00000 -0.00001 -0.00001 1.98514 A8 1.90298 0.00021 -0.00003 -0.00002 -0.00005 1.90293 A9 1.91855 -0.00044 0.00001 0.00005 0.00006 1.91861 A10 1.87210 -0.00045 0.00001 -0.00004 -0.00003 1.87207 A11 1.92321 0.00041 0.00001 0.00005 0.00006 1.92326 A12 1.85678 0.00008 0.00000 -0.00003 -0.00003 1.85675 A13 2.10072 0.00001 0.00001 0.00004 0.00005 2.10077 A14 2.02537 -0.00002 0.00002 -0.00003 -0.00001 2.02536 A15 2.09621 0.00004 0.00003 -0.00002 0.00001 2.09622 A16 2.06571 -0.00010 0.00004 -0.00003 0.00000 2.06571 A17 2.11180 0.00004 -0.00004 0.00002 -0.00002 2.11179 A18 2.09147 0.00005 -0.00003 0.00001 -0.00002 2.09145 A19 2.06722 0.00011 0.00001 0.00003 0.00004 2.06725 A20 2.09035 -0.00005 0.00000 -0.00001 -0.00001 2.09034 A21 2.11226 -0.00006 -0.00003 -0.00002 -0.00005 2.11220 A22 2.10727 -0.00004 0.00004 -0.00003 0.00002 2.10729 A23 2.02787 0.00003 -0.00001 0.00001 0.00001 2.02788 A24 2.10031 -0.00001 0.00003 0.00001 0.00004 2.10035 A25 1.74728 0.00148 0.00013 -0.00007 0.00006 1.74733 A26 1.74129 0.00155 -0.00002 -0.00003 -0.00005 1.74124 A27 1.87282 0.00007 -0.00004 0.00001 -0.00003 1.87279 A28 2.22182 -0.00015 -0.00006 0.00007 0.00001 2.22183 A29 2.11125 0.00008 0.00017 -0.00007 0.00010 2.11135 A30 1.86845 -0.00002 0.00005 -0.00002 0.00004 1.86849 A31 2.21392 0.00002 0.00005 0.00000 0.00005 2.21397 A32 2.10533 0.00009 -0.00001 -0.00002 -0.00003 2.10530 A33 1.90073 0.00000 -0.00004 0.00002 -0.00001 1.90071 A34 2.35106 0.00000 0.00003 -0.00002 0.00001 2.35107 A35 2.03132 0.00000 0.00000 0.00000 0.00000 2.03133 A36 1.88268 0.00000 0.00001 -0.00001 0.00000 1.88268 A37 1.90005 -0.00004 0.00001 0.00000 0.00002 1.90007 A38 2.35461 0.00002 0.00001 -0.00001 0.00000 2.35461 A39 2.02843 0.00002 -0.00002 0.00001 -0.00001 2.02842 A40 1.86805 0.00039 -0.00001 0.00003 0.00002 1.86807 A41 1.84259 0.00039 0.00017 0.00003 0.00020 1.84279 D1 -0.01187 0.00020 -0.00011 0.00022 0.00011 -0.01176 D2 2.07639 -0.00011 -0.00011 0.00015 0.00004 2.07642 D3 -2.17767 -0.00014 -0.00013 0.00013 0.00000 -2.17766 D4 2.15465 0.00044 -0.00010 0.00015 0.00005 2.15470 D5 -2.04028 0.00014 -0.00010 0.00007 -0.00003 -2.04031 D6 -0.01115 0.00011 -0.00012 0.00005 -0.00006 -0.01121 D7 -2.10025 0.00027 -0.00009 0.00016 0.00006 -2.10019 D8 -0.01199 -0.00003 -0.00010 0.00008 -0.00002 -0.01201 D9 2.01714 -0.00006 -0.00011 0.00006 -0.00005 2.01709 D10 -0.51818 -0.00011 0.00023 -0.00013 0.00010 -0.51809 D11 2.94934 -0.00002 0.00001 -0.00014 -0.00013 2.94921 D12 -2.68259 -0.00020 0.00025 -0.00012 0.00013 -2.68247 D13 0.78493 -0.00012 0.00003 -0.00013 -0.00010 0.78483 D14 1.58763 -0.00009 0.00020 -0.00009 0.00011 1.58774 D15 -1.22803 0.00000 -0.00002 -0.00010 -0.00011 -1.22815 D16 -1.59471 0.00021 -0.00005 0.00011 0.00006 -1.59465 D17 0.60763 0.00020 -0.00002 0.00009 0.00007 0.60770 D18 2.63079 0.00018 -0.00001 0.00009 0.00008 2.63087 D19 0.54021 -0.00009 -0.00005 -0.00014 -0.00019 0.54001 D20 -2.96871 0.00001 0.00012 -0.00016 -0.00004 -2.96875 D21 -1.56547 -0.00016 -0.00003 -0.00008 -0.00011 -1.56558 D22 1.20879 -0.00005 0.00015 -0.00010 0.00005 1.20884 D23 2.70349 -0.00022 -0.00003 -0.00005 -0.00009 2.70340 D24 -0.80543 -0.00011 0.00014 -0.00007 0.00007 -0.80536 D25 1.62875 -0.00073 -0.00004 0.00010 0.00006 1.62881 D26 -0.57259 -0.00095 -0.00005 0.00005 0.00000 -0.57259 D27 -2.59645 -0.00067 -0.00007 0.00009 0.00002 -2.59643 D28 -0.56237 -0.00002 0.00009 -0.00003 0.00006 -0.56231 D29 2.75984 0.00006 0.00030 -0.00003 0.00028 2.76012 D30 2.96142 -0.00011 -0.00009 -0.00001 -0.00010 2.96132 D31 0.00045 -0.00004 0.00013 -0.00001 0.00012 0.00057 D32 0.00890 0.00010 0.00003 0.00012 0.00015 0.00905 D33 -2.95957 0.00006 0.00014 0.00016 0.00030 -2.95927 D34 2.97204 0.00003 -0.00018 0.00011 -0.00007 2.97198 D35 0.00358 -0.00002 -0.00008 0.00016 0.00008 0.00366 D36 0.54373 -0.00001 -0.00021 -0.00004 -0.00025 0.54348 D37 -2.93725 -0.00009 0.00002 -0.00003 -0.00002 -2.93727 D38 -2.77325 0.00004 -0.00031 -0.00009 -0.00039 -2.77365 D39 0.02895 -0.00004 -0.00009 -0.00008 -0.00016 0.02879 D40 0.37789 0.00034 0.00008 -0.00009 -0.00001 0.37788 D41 -0.38810 -0.00042 -0.00003 -0.00008 -0.00011 -0.38821 D42 -0.00594 0.00001 -0.00023 -0.00011 -0.00034 -0.00627 D43 -2.68697 -0.00022 -0.00043 0.00000 -0.00043 -2.68740 D44 2.71996 0.00003 -0.00003 -0.00009 -0.00012 2.71984 D45 0.03893 -0.00020 -0.00023 0.00001 -0.00022 0.03871 D46 0.00101 0.00001 0.00034 0.00017 0.00051 0.00152 D47 3.12635 -0.00001 0.00040 0.00026 0.00066 3.12701 D48 -2.75660 0.00006 0.00022 0.00012 0.00033 -2.75626 D49 0.36875 0.00003 0.00028 0.00020 0.00048 0.36923 D50 1.20357 -0.00032 -0.00002 0.00001 0.00000 1.20356 D51 -2.40438 -0.00031 0.00015 0.00005 0.00021 -2.40417 D52 0.00903 -0.00003 0.00005 0.00001 0.00006 0.00909 D53 -3.11816 -0.00007 0.00006 0.00004 0.00010 -3.11807 D54 2.72453 0.00016 0.00025 -0.00008 0.00017 2.72470 D55 -0.40267 0.00012 0.00027 -0.00005 0.00021 -0.40245 D56 -1.22808 0.00039 0.00017 0.00008 0.00025 -1.22783 D57 2.42995 0.00017 -0.00007 0.00019 0.00012 2.43007 D58 -0.00836 0.00003 0.00017 0.00009 0.00026 -0.00810 D59 3.12181 0.00007 0.00016 0.00007 0.00023 3.12204 D60 0.00468 -0.00003 -0.00031 -0.00016 -0.00047 0.00421 D61 -3.12408 -0.00001 -0.00036 -0.00023 -0.00059 -3.12467 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-3.829687D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5226 -DE/DX = 0.0 ! ! R2 R(1,6) 1.489 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1226 -DE/DX = 0.0002 ! ! R4 R(1,13) 1.1265 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.1263 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1224 -DE/DX = 0.0003 ! ! R8 R(3,4) 1.3844 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.1028 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1609 -DE/DX = 0.0095 ! ! R11 R(4,5) 1.4071 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1007 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3819 -DE/DX = 0.0001 ! ! R14 R(5,11) 1.1008 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1022 -DE/DX = 0.0 ! ! R16 R(6,15) 2.2188 -DE/DX = 0.0068 ! ! R17 R(7,20) 2.2001 -DE/DX = 0.0001 ! ! R18 R(14,21) 2.2093 -DE/DX = 0.0007 ! ! R19 R(15,16) 1.3979 -DE/DX = -0.0001 ! ! R20 R(15,19) 1.4885 -DE/DX = 0.0 ! ! R21 R(15,20) 1.0916 -DE/DX = -0.0001 ! ! R22 R(16,17) 1.4921 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0931 -DE/DX = 0.0001 ! ! R24 R(17,18) 1.4083 -DE/DX = 0.0 ! ! R25 R(17,23) 1.2202 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4102 -DE/DX = 0.0 ! ! R27 R(19,22) 1.2203 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.7673 -DE/DX = -0.0002 ! ! A2 A(2,1,7) 109.9626 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.0288 -DE/DX = 0.0001 ! ! A4 A(6,1,7) 110.1861 -DE/DX = 0.0003 ! ! A5 A(6,1,13) 107.2578 -DE/DX = 0.0 ! ! A6 A(7,1,13) 106.3294 -DE/DX = -0.0002 ! ! A7 A(1,2,3) 113.7409 -DE/DX = 0.0002 ! ! A8 A(1,2,8) 109.0326 -DE/DX = 0.0002 ! ! A9 A(1,2,14) 109.925 -DE/DX = -0.0004 ! ! A10 A(3,2,8) 107.2636 -DE/DX = -0.0005 ! ! A11 A(3,2,14) 110.1916 -DE/DX = 0.0004 ! ! A12 A(8,2,14) 106.3854 -DE/DX = 0.0001 ! ! A13 A(2,3,4) 120.3621 -DE/DX = 0.0 ! ! A14 A(2,3,9) 116.045 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.1041 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.3564 -DE/DX = -0.0001 ! ! A17 A(3,4,10) 120.9975 -DE/DX = 0.0 ! ! A18 A(5,4,10) 119.8323 -DE/DX = 0.0 ! ! A19 A(4,5,6) 118.4427 -DE/DX = 0.0001 ! ! A20 A(4,5,11) 119.768 -DE/DX = 0.0 ! ! A21 A(6,5,11) 121.0233 -DE/DX = -0.0001 ! ! A22 A(1,6,5) 120.7379 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.1884 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3388 -DE/DX = 0.0 ! ! A25 A(1,7,20) 100.1115 -DE/DX = 0.0015 ! ! A26 A(2,14,21) 99.7685 -DE/DX = 0.0016 ! ! A27 A(16,15,19) 107.3047 -DE/DX = 0.0001 ! ! A28 A(16,15,20) 127.3009 -DE/DX = -0.0002 ! ! A29 A(19,15,20) 120.9655 -DE/DX = 0.0001 ! ! A30 A(15,16,17) 107.0546 -DE/DX = 0.0 ! ! A31 A(15,16,21) 126.8484 -DE/DX = 0.0 ! ! A32 A(17,16,21) 120.6265 -DE/DX = 0.0001 ! ! A33 A(16,17,18) 108.9036 -DE/DX = 0.0 ! ! A34 A(16,17,23) 134.7057 -DE/DX = 0.0 ! ! A35 A(18,17,23) 116.3862 -DE/DX = 0.0 ! ! A36 A(17,18,19) 107.8698 -DE/DX = 0.0 ! ! A37 A(15,19,18) 108.8648 -DE/DX = 0.0 ! ! A38 A(15,19,22) 134.909 -DE/DX = 0.0 ! ! A39 A(18,19,22) 116.2205 -DE/DX = 0.0 ! ! A40 A(7,20,15) 107.0316 -DE/DX = 0.0004 ! ! A41 A(14,21,16) 105.5725 -DE/DX = 0.0004 ! ! D1 D(6,1,2,3) -0.68 -DE/DX = 0.0002 ! ! D2 D(6,1,2,8) 118.9682 -DE/DX = -0.0001 ! ! D3 D(6,1,2,14) -124.7711 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) 123.4524 -DE/DX = 0.0004 ! ! D5 D(7,1,2,8) -116.8993 -DE/DX = 0.0001 ! ! D6 D(7,1,2,14) -0.6386 -DE/DX = 0.0001 ! ! D7 D(13,1,2,3) -120.3354 -DE/DX = 0.0003 ! ! D8 D(13,1,2,8) -0.6871 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 115.5736 -DE/DX = -0.0001 ! ! D10 D(2,1,6,5) -29.6897 -DE/DX = -0.0001 ! ! D11 D(2,1,6,12) 168.9847 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -153.7014 -DE/DX = -0.0002 ! ! D13 D(7,1,6,12) 44.973 -DE/DX = -0.0001 ! ! D14 D(13,1,6,5) 90.9646 -DE/DX = -0.0001 ! ! D15 D(13,1,6,12) -70.361 -DE/DX = 0.0 ! ! D16 D(2,1,7,20) -91.3701 -DE/DX = 0.0002 ! ! D17 D(6,1,7,20) 34.8147 -DE/DX = 0.0002 ! ! D18 D(13,1,7,20) 150.7329 -DE/DX = 0.0002 ! ! D19 D(1,2,3,4) 30.9517 -DE/DX = -0.0001 ! ! D20 D(1,2,3,9) -170.0948 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -89.695 -DE/DX = -0.0002 ! ! D22 D(8,2,3,9) 69.2585 -DE/DX = -0.0001 ! ! D23 D(14,2,3,4) 154.8986 -DE/DX = -0.0002 ! ! D24 D(14,2,3,9) -46.1479 -DE/DX = -0.0001 ! ! D25 D(1,2,14,21) 93.3205 -DE/DX = -0.0007 ! ! D26 D(3,2,14,21) -32.8073 -DE/DX = -0.0009 ! ! D27 D(8,2,14,21) -148.7659 -DE/DX = -0.0007 ! ! D28 D(2,3,4,5) -32.2215 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 158.1271 -DE/DX = 0.0001 ! ! D30 D(9,3,4,5) 169.677 -DE/DX = -0.0001 ! ! D31 D(9,3,4,10) 0.0255 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 0.51 -DE/DX = 0.0001 ! ! D33 D(3,4,5,11) -169.5706 -DE/DX = 0.0001 ! ! D34 D(10,4,5,6) 170.2856 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) 0.205 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 31.1534 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) -168.2923 -DE/DX = -0.0001 ! ! D38 D(11,5,6,1) -158.8956 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 1.6587 -DE/DX = 0.0 ! ! D40 D(1,7,20,15) 21.6513 -DE/DX = 0.0003 ! ! D41 D(2,14,21,16) -22.2363 -DE/DX = -0.0004 ! ! D42 D(19,15,16,17) -0.3402 -DE/DX = 0.0 ! ! D43 D(19,15,16,21) -153.9518 -DE/DX = -0.0002 ! ! D44 D(20,15,16,17) 155.8422 -DE/DX = 0.0 ! ! D45 D(20,15,16,21) 2.2305 -DE/DX = -0.0002 ! ! D46 D(16,15,19,18) 0.0578 -DE/DX = 0.0 ! ! D47 D(16,15,19,22) 179.1266 -DE/DX = 0.0 ! ! D48 D(20,15,19,18) -157.9413 -DE/DX = 0.0001 ! ! D49 D(20,15,19,22) 21.1276 -DE/DX = 0.0 ! ! D50 D(16,15,20,7) 68.9594 -DE/DX = -0.0003 ! ! D51 D(19,15,20,7) -137.7607 -DE/DX = -0.0003 ! ! D52 D(15,16,17,18) 0.5175 -DE/DX = 0.0 ! ! D53 D(15,16,17,23) -178.6576 -DE/DX = -0.0001 ! ! D54 D(21,16,17,18) 156.1041 -DE/DX = 0.0002 ! ! D55 D(21,16,17,23) -23.071 -DE/DX = 0.0001 ! ! D56 D(15,16,21,14) -70.3638 -DE/DX = 0.0004 ! ! D57 D(17,16,21,14) 139.2261 -DE/DX = 0.0002 ! ! D58 D(16,17,18,19) -0.4791 -DE/DX = 0.0 ! ! D59 D(23,17,18,19) 178.8665 -DE/DX = 0.0001 ! ! D60 D(17,18,19,15) 0.2683 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -178.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.694580 3.394692 -0.089811 2 6 0 -5.771142 3.333592 1.429611 3 6 0 -4.462823 3.051122 2.085516 4 6 0 -3.281791 3.480770 1.504945 5 6 0 -3.210082 3.539794 0.100916 6 6 0 -4.324635 3.176592 -0.630894 7 1 0 -6.410785 2.656542 -0.539629 8 1 0 -6.132985 4.326434 1.819362 9 1 0 -4.500151 2.830704 3.165451 10 1 0 -2.368293 3.608098 2.105729 11 1 0 -2.239602 3.709752 -0.390119 12 1 0 -4.250299 3.024719 -1.720031 13 1 0 -6.031598 4.413038 -0.433891 14 1 0 -6.534295 2.572901 1.743869 15 6 0 -4.273253 1.044574 -0.018456 16 6 0 -4.342222 1.013091 1.377426 17 6 0 -2.980040 0.662158 1.875064 18 8 0 -2.118787 0.501791 0.772455 19 6 0 -2.870836 0.722941 -0.399834 20 1 0 -5.093697 0.903944 -0.724663 21 1 0 -5.227144 0.808289 1.985589 22 8 0 -2.271219 0.602541 -1.455806 23 8 0 -2.488775 0.482677 2.977530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522576 0.000000 3 C 2.523353 1.490536 0.000000 4 C 2.893476 2.494836 1.384376 0.000000 5 C 2.496029 2.892573 2.397248 1.407097 0.000000 6 C 1.488988 2.522442 2.722815 2.396217 1.381916 7 H 1.122565 2.178404 3.292664 3.827563 3.381558 8 H 2.169166 1.126309 2.118183 2.990537 3.480693 9 H 3.513043 2.209401 1.102831 2.159692 3.399773 10 H 3.991256 3.480212 2.167415 1.100742 2.175442 11 H 3.482287 3.990575 3.391943 2.174824 1.100833 12 H 2.209174 3.511213 3.811568 3.398008 2.159445 13 H 1.126499 2.169259 3.265468 3.491367 3.001587 14 H 2.177807 1.122413 2.153234 3.385276 3.832045 15 C 2.747420 3.095185 2.913567 3.039539 2.714904 16 C 3.107037 2.725666 2.160904 2.688906 3.048843 17 C 4.323911 3.889118 2.819590 2.858779 3.388408 18 O 4.679602 4.668045 3.703745 3.280768 3.297173 19 C 3.899731 4.309773 3.759231 3.376787 2.881059 20 H 2.639682 3.317080 3.592420 3.859298 3.343245 21 H 3.348920 2.642385 2.371597 3.340295 3.883510 22 O 4.624008 5.294689 4.831112 4.251059 3.454316 23 O 5.307127 4.614943 3.359980 3.433067 4.259244 6 7 8 9 10 6 C 0.000000 7 H 2.151930 0.000000 8 H 3.255153 2.903541 0.000000 9 H 3.816108 4.172345 2.591392 0.000000 10 H 3.391545 4.923933 3.843296 2.504431 0.000000 11 H 2.165548 4.304692 4.518909 4.304055 2.501230 12 H 1.102185 2.489298 4.215006 4.895713 4.303338 13 H 2.116915 1.800067 2.257195 4.219523 4.529614 14 H 3.299475 2.288364 1.800452 2.495015 4.307917 15 C 2.218833 2.727472 4.196044 3.657732 3.835713 16 C 2.952015 3.264197 3.792147 2.554543 3.340791 17 C 3.796069 4.645247 4.834366 2.945917 3.017616 18 O 3.740282 4.978530 5.642490 4.101361 3.389545 19 C 2.861350 4.036037 5.343371 4.450684 3.854157 20 H 2.401078 2.200127 4.389262 4.381516 4.769842 21 H 3.642714 3.345709 3.636692 2.451684 4.003298 22 O 3.394515 4.711084 6.285487 5.593645 4.661258 23 O 4.862950 5.698970 5.421816 3.097447 3.246970 11 12 13 14 15 11 H 0.000000 12 H 2.506160 0.000000 13 H 3.856910 2.598964 0.000000 14 H 4.928562 4.173653 2.895073 0.000000 15 C 3.372987 2.610911 3.822422 3.248674 0.000000 16 C 3.849312 3.694501 4.206483 2.715229 1.397940 17 C 3.868738 4.485528 5.358394 4.037435 2.324664 18 O 3.414262 4.137752 5.662438 4.972912 2.358364 19 C 3.052800 2.990655 4.858847 4.630200 1.488513 20 H 4.016259 2.489932 3.643892 3.309741 1.091619 21 H 4.794568 4.427009 4.415342 2.209282 2.232025 22 O 3.285033 3.139031 5.450197 5.682786 2.503899 23 O 4.670885 5.624236 6.295802 4.717752 3.532142 16 17 18 19 20 16 C 0.000000 17 C 1.492092 0.000000 18 O 2.360314 1.408269 0.000000 19 C 2.325472 2.278329 1.410229 0.000000 20 H 2.235040 3.359254 3.354576 2.253749 0.000000 21 H 1.093112 2.254561 3.350749 3.354060 2.715221 22 O 3.533385 3.405977 2.235739 1.220292 2.931176 23 O 2.505382 1.220240 2.235982 3.407387 4.546352 21 22 23 21 H 0.000000 22 O 4.541258 0.000000 23 O 2.930637 4.440289 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414832 0.744856 -0.503785 2 6 0 -2.391254 -0.777520 -0.511232 3 6 0 -1.285869 -1.364531 0.298238 4 6 0 -0.815855 -0.706664 1.421979 5 6 0 -0.838881 0.700214 1.431298 6 6 0 -1.339098 1.357647 0.323482 7 1 0 -2.363954 1.134089 -1.555479 8 1 0 -3.359549 -1.161954 -0.083228 9 1 0 -1.127154 -2.450087 0.185922 10 1 0 -0.280334 -1.250815 2.214916 11 1 0 -0.318035 1.250084 2.230170 12 1 0 -1.198681 2.445039 0.210916 13 1 0 -3.399775 1.094882 -0.083821 14 1 0 -2.340257 -1.154122 -1.567348 15 6 0 0.278716 0.695153 -1.042900 16 6 0 0.283140 -0.702738 -1.032081 17 6 0 1.472215 -1.130454 -0.238672 18 8 0 2.150431 0.015152 0.220493 19 6 0 1.455863 1.147776 -0.252250 20 1 0 -0.186219 1.349502 -1.782694 21 1 0 -0.151875 -1.365501 -1.784677 22 8 0 1.928745 2.232895 0.044419 23 8 0 1.958446 -2.207240 0.066445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581371 0.8604269 0.6516314 ********************************************************************** 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 -- -1.55456 -1.45854 -1.44264 -1.36824 -1.23355 Alpha occ. eigenvalues -- -1.19184 -1.18480 -0.97041 -0.89505 -0.86796 Alpha occ. eigenvalues -- -0.83282 -0.81306 -0.68176 -0.66102 -0.64702 Alpha occ. eigenvalues -- -0.64424 -0.63001 -0.60013 -0.58774 -0.57210 Alpha occ. eigenvalues -- -0.55311 -0.54769 -0.54242 -0.53042 -0.52325 Alpha occ. eigenvalues -- -0.47886 -0.47248 -0.45810 -0.45379 -0.44512 Alpha occ. eigenvalues -- -0.43045 -0.42439 -0.37064 -0.34388 Alpha virt. eigenvalues -- -0.03731 -0.01910 0.03007 0.05470 0.06761 Alpha virt. eigenvalues -- 0.06797 0.09138 0.10479 0.11464 0.11669 Alpha virt. eigenvalues -- 0.11809 0.12920 0.13571 0.13848 0.14101 Alpha virt. eigenvalues -- 0.14371 0.14581 0.15084 0.15287 0.15505 Alpha virt. eigenvalues -- 0.15992 0.16327 0.17719 0.18445 0.19286 Alpha virt. eigenvalues -- 0.19649 0.22775 0.23113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138234 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.098845 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147384 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152526 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.092305 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 0.910752 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900766 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861573 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847619 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847675 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861130 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 0.900134 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911335 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.211110 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.191045 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.679697 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258377 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677292 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823234 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823983 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263136 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.262702 Mulliken atomic charges: 1 1 C -0.139145 2 C -0.138234 3 C -0.098845 4 C -0.147384 5 C -0.152526 6 C -0.092305 7 H 0.089248 8 H 0.099234 9 H 0.138427 10 H 0.152381 11 H 0.152325 12 H 0.138870 13 H 0.099866 14 H 0.088665 15 C -0.211110 16 C -0.191045 17 C 0.320303 18 O -0.258377 19 C 0.322708 20 H 0.176766 21 H 0.176017 22 O -0.263136 23 O -0.262702 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049968 2 C 0.049665 3 C 0.039582 4 C 0.004996 5 C -0.000201 6 C 0.046564 15 C -0.034344 16 C -0.015028 17 C 0.320303 18 O -0.258377 19 C 0.322708 22 O -0.263136 23 O -0.262702 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7051 Y= -0.0680 Z= -2.0038 Tot= 6.0471 N-N= 4.688356631316D+02 E-N=-8.398252267839D+02 KE=-4.712571995051D+01 1|1|UNPC-CHWS-LAP70|FOpt|RAM1|ZDO|C10H10O3|ADT10|30-Oct-2012|0||# opt= (calcfc,modredundant) am1 geom=connectivity||Title Card Required||0,1| C,-5.6945798651,3.3946918965,-0.0898107359|C,-5.7711421884,3.333591569 1,1.4296112796|C,-4.4628230703,3.051122315,2.0855160727|C,-3.281791219 4,3.4807701774,1.5049446659|C,-3.2100819624,3.5397936706,0.1009161247| C,-4.3246354242,3.1765915597,-0.6308940446|H,-6.410785198,2.6565419903 ,-0.539628619|H,-6.1329854303,4.3264340421,1.8193616925|H,-4.500151431 4,2.8307036708,3.1654505979|H,-2.3682928732,3.6080982099,2.1057288204| H,-2.2396019524,3.7097516312,-0.3901194247|H,-4.2502986132,3.024718587 ,-1.7200312687|H,-6.0315975043,4.4130379021,-0.4338914469|H,-6.5342950 657,2.5729005609,1.7438688401|C,-4.2732531328,1.0445740682,-0.01845607 11|C,-4.3422221372,1.0130914031,1.3774261083|C,-2.9800400339,0.6621575 11,1.8750642042|O,-2.1187865337,0.5017914412,0.7724546341|C,-2.8708357 876,0.7229407234,-0.3998342546|H,-5.0936966028,0.9039439208,-0.7246628 217|H,-5.2271439026,0.8082886613,1.9855891736|O,-2.2712189046,0.602541 0165,-1.4558058327|O,-2.4887752666,0.4826769317,2.9775303258||Version= EM64W-G09RevC.01|State=1-A|HF=-0.0518927|RMSD=4.937e-009|RMSF=2.142e-0 03|Dipole=-2.0977389,1.1204787,-0.0647976|PG=C01 [X(C10H10O3)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 20:02:42 2012.