Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11375.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------- chorismic_acid_3550 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2756 0.2466 0.6761 C -0.5483 -0.8087 0.0836 C -0.54 1.5169 1.1107 O 1.3029 0.5666 -0.1491 C -1.9008 -0.7966 0.018 C -1.9865 1.3709 1.0557 O -0.2228 1.9119 2.4481 C 2.3491 -0.0001 -0.5765 C -2.5791 0.2795 0.5424 C -2.5792 -1.845 -0.5551 C 3.0034 0.6139 -1.6092 C 2.8133 -1.1572 -0.06 O -3.7454 -2.1233 -0.2857 O -2.0776 -2.596 -1.3825 O 2.5506 1.5842 -2.207 O 4.0886 0.2478 -2.0453 H 0.6887 -0.184 1.594 H -0.0485 -1.5903 -0.2766 H -0.2938 2.3668 0.4688 H -2.5558 2.1107 1.4041 H 0.738 2.1035 2.4577 H -3.5758 0.2855 0.5461 H 2.3597 -1.6208 0.6876 H 3.6307 -1.6048 -0.4029 H -4.145 -2.8132 -0.6612 H 2.9979 1.9354 -2.8818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4641 estimate D2E/DX2 ! ! R2 R(1,3) 1.5709 estimate D2E/DX2 ! ! R3 R(1,4) 1.356 estimate D2E/DX2 ! ! R4 R(1,17) 1.0948 estimate D2E/DX2 ! ! R5 R(2,5) 1.3541 estimate D2E/DX2 ! ! R6 R(2,18) 0.9952 estimate D2E/DX2 ! ! R7 R(3,6) 1.4549 estimate D2E/DX2 ! ! R8 R(3,7) 1.4301 estimate D2E/DX2 ! ! R9 R(3,19) 1.0932 estimate D2E/DX2 ! ! R10 R(4,8) 1.2643 estimate D2E/DX2 ! ! R11 R(5,9) 1.3759 estimate D2E/DX2 ! ! R12 R(5,10) 1.374 estimate D2E/DX2 ! ! R13 R(6,9) 1.3438 estimate D2E/DX2 ! ! R14 R(6,20) 0.9964 estimate D2E/DX2 ! ! R15 R(7,21) 0.9798 estimate D2E/DX2 ! ! R16 R(8,11) 1.3681 estimate D2E/DX2 ! ! R17 R(8,12) 1.3495 estimate D2E/DX2 ! ! R18 R(9,22) 0.9967 estimate D2E/DX2 ! ! R19 R(10,13) 1.2288 estimate D2E/DX2 ! ! R20 R(10,14) 1.2248 estimate D2E/DX2 ! ! R21 R(11,15) 1.2263 estimate D2E/DX2 ! ! R22 R(11,16) 1.2255 estimate D2E/DX2 ! ! R23 R(12,23) 0.9897 estimate D2E/DX2 ! ! R24 R(12,24) 0.993 estimate D2E/DX2 ! ! R25 R(13,25) 0.8813 estimate D2E/DX2 ! ! R26 R(15,26) 0.8825 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.7442 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4969 estimate D2E/DX2 ! ! A3 A(2,1,17) 105.5536 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.7693 estimate D2E/DX2 ! ! A5 A(3,1,17) 106.3796 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.4923 estimate D2E/DX2 ! ! A7 A(1,2,5) 125.1153 estimate D2E/DX2 ! ! A8 A(1,2,18) 115.464 estimate D2E/DX2 ! ! A9 A(5,2,18) 119.4116 estimate D2E/DX2 ! ! A10 A(1,3,6) 115.1247 estimate D2E/DX2 ! ! A11 A(1,3,7) 111.525 estimate D2E/DX2 ! ! A12 A(1,3,19) 110.4455 estimate D2E/DX2 ! ! A13 A(6,3,7) 106.4745 estimate D2E/DX2 ! ! A14 A(6,3,19) 106.2449 estimate D2E/DX2 ! ! A15 A(7,3,19) 106.5251 estimate D2E/DX2 ! ! A16 A(1,4,8) 136.6256 estimate D2E/DX2 ! ! A17 A(2,5,9) 118.7452 estimate D2E/DX2 ! ! A18 A(2,5,10) 120.4335 estimate D2E/DX2 ! ! A19 A(9,5,10) 120.8201 estimate D2E/DX2 ! ! A20 A(3,6,9) 122.3024 estimate D2E/DX2 ! ! A21 A(3,6,20) 118.7077 estimate D2E/DX2 ! ! A22 A(9,6,20) 118.9877 estimate D2E/DX2 ! ! A23 A(3,7,21) 106.3008 estimate D2E/DX2 ! ! A24 A(4,8,11) 116.7304 estimate D2E/DX2 ! ! A25 A(4,8,12) 122.6566 estimate D2E/DX2 ! ! A26 A(11,8,12) 120.6123 estimate D2E/DX2 ! ! A27 A(5,9,6) 124.2907 estimate D2E/DX2 ! ! A28 A(5,9,22) 119.9405 estimate D2E/DX2 ! ! A29 A(6,9,22) 115.7643 estimate D2E/DX2 ! ! A30 A(5,10,13) 123.3632 estimate D2E/DX2 ! ! A31 A(5,10,14) 123.1903 estimate D2E/DX2 ! ! A32 A(13,10,14) 113.4461 estimate D2E/DX2 ! ! A33 A(8,11,15) 123.1269 estimate D2E/DX2 ! ! A34 A(8,11,16) 123.9217 estimate D2E/DX2 ! ! A35 A(15,11,16) 112.9456 estimate D2E/DX2 ! ! A36 A(8,12,23) 122.2137 estimate D2E/DX2 ! ! A37 A(8,12,24) 122.5118 estimate D2E/DX2 ! ! A38 A(23,12,24) 115.2743 estimate D2E/DX2 ! ! A39 A(10,13,25) 120.9442 estimate D2E/DX2 ! ! A40 A(11,15,26) 120.0319 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -6.4599 estimate D2E/DX2 ! ! D2 D(3,1,2,18) 174.6494 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -133.1147 estimate D2E/DX2 ! ! D4 D(4,1,2,18) 47.9946 estimate D2E/DX2 ! ! D5 D(17,1,2,5) 109.786 estimate D2E/DX2 ! ! D6 D(17,1,2,18) -69.1047 estimate D2E/DX2 ! ! D7 D(2,1,3,6) 9.1971 estimate D2E/DX2 ! ! D8 D(2,1,3,7) 130.6415 estimate D2E/DX2 ! ! D9 D(2,1,3,19) -111.1063 estimate D2E/DX2 ! ! D10 D(4,1,3,6) 135.1829 estimate D2E/DX2 ! ! D11 D(4,1,3,7) -103.3727 estimate D2E/DX2 ! ! D12 D(4,1,3,19) 14.8795 estimate D2E/DX2 ! ! D13 D(17,1,3,6) -106.5643 estimate D2E/DX2 ! ! D14 D(17,1,3,7) 14.8801 estimate D2E/DX2 ! ! D15 D(17,1,3,19) 133.1323 estimate D2E/DX2 ! ! D16 D(2,1,4,8) -67.2518 estimate D2E/DX2 ! ! D17 D(3,1,4,8) 165.002 estimate D2E/DX2 ! ! D18 D(17,1,4,8) 48.0174 estimate D2E/DX2 ! ! D19 D(1,2,5,9) -0.0393 estimate D2E/DX2 ! ! D20 D(1,2,5,10) -179.6537 estimate D2E/DX2 ! ! D21 D(18,2,5,9) 178.811 estimate D2E/DX2 ! ! D22 D(18,2,5,10) -0.8035 estimate D2E/DX2 ! ! D23 D(1,3,6,9) -6.4846 estimate D2E/DX2 ! ! D24 D(1,3,6,20) 174.0626 estimate D2E/DX2 ! ! D25 D(7,3,6,9) -130.6293 estimate D2E/DX2 ! ! D26 D(7,3,6,20) 49.9179 estimate D2E/DX2 ! ! D27 D(19,3,6,9) 116.0976 estimate D2E/DX2 ! ! D28 D(19,3,6,20) -63.3552 estimate D2E/DX2 ! ! D29 D(1,3,7,21) 59.6402 estimate D2E/DX2 ! ! D30 D(6,3,7,21) -174.0179 estimate D2E/DX2 ! ! D31 D(19,3,7,21) -60.9371 estimate D2E/DX2 ! ! D32 D(1,4,8,11) 168.3299 estimate D2E/DX2 ! ! D33 D(1,4,8,12) -11.3507 estimate D2E/DX2 ! ! D34 D(2,5,9,6) 3.964 estimate D2E/DX2 ! ! D35 D(2,5,9,22) -176.8506 estimate D2E/DX2 ! ! D36 D(10,5,9,6) -176.4231 estimate D2E/DX2 ! ! D37 D(10,5,9,22) 2.7623 estimate D2E/DX2 ! ! D38 D(2,5,10,13) 155.765 estimate D2E/DX2 ! ! D39 D(2,5,10,14) -24.0188 estimate D2E/DX2 ! ! D40 D(9,5,10,13) -23.8413 estimate D2E/DX2 ! ! D41 D(9,5,10,14) 156.3749 estimate D2E/DX2 ! ! D42 D(3,6,9,5) -0.2583 estimate D2E/DX2 ! ! D43 D(3,6,9,22) -179.4745 estimate D2E/DX2 ! ! D44 D(20,6,9,5) 179.193 estimate D2E/DX2 ! ! D45 D(20,6,9,22) -0.0232 estimate D2E/DX2 ! ! D46 D(4,8,11,15) -7.6979 estimate D2E/DX2 ! ! D47 D(4,8,11,16) 173.2412 estimate D2E/DX2 ! ! D48 D(12,8,11,15) 171.9896 estimate D2E/DX2 ! ! D49 D(12,8,11,16) -7.0713 estimate D2E/DX2 ! ! D50 D(4,8,12,23) -0.4175 estimate D2E/DX2 ! ! D51 D(4,8,12,24) 179.425 estimate D2E/DX2 ! ! D52 D(11,8,12,23) 179.914 estimate D2E/DX2 ! ! D53 D(11,8,12,24) -0.2435 estimate D2E/DX2 ! ! D54 D(5,10,13,25) -178.7971 estimate D2E/DX2 ! ! D55 D(14,10,13,25) 1.0057 estimate D2E/DX2 ! ! D56 D(8,11,15,26) -178.3773 estimate D2E/DX2 ! ! D57 D(16,11,15,26) 0.7765 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 133 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464078 0.000000 3 C 1.570905 2.542325 0.000000 4 O 1.355987 2.317874 2.426200 0.000000 5 C 2.501615 1.354144 2.897939 3.485675 0.000000 6 C 2.554456 2.786405 1.454889 3.594245 2.404625 7 O 2.482259 3.619182 1.430133 3.298945 4.007124 8 C 2.435009 3.079690 3.673531 1.264260 4.364572 9 C 2.858019 2.349218 2.451949 3.953546 1.375892 10 C 3.747069 2.367786 4.270316 4.588175 1.373977 11 C 3.577485 4.183770 4.557296 2.241836 5.356162 12 C 2.992059 3.382666 4.445894 2.293629 4.728515 13 O 4.765493 3.476493 5.047334 5.721849 2.292360 14 O 4.225608 2.771759 5.049377 4.790730 2.287028 15 O 3.908589 4.536078 4.534696 2.612894 5.516683 16 O 4.684548 5.210494 5.744118 3.384868 6.420350 17 H 1.094810 2.049812 2.153217 1.994753 3.092663 18 H 2.094488 0.995210 3.438149 2.548481 2.036606 19 H 2.205094 3.208886 1.093151 2.484345 3.576698 20 H 3.467229 3.781094 2.121823 4.436918 3.286745 21 H 2.614573 3.971376 1.947253 3.078405 4.618006 22 H 3.853790 3.252220 3.324335 4.935994 2.062875 23 H 2.798354 3.079089 4.293301 2.569360 4.390846 24 H 3.981032 4.281880 5.425010 3.193438 5.606054 25 H 5.540077 4.184375 5.906388 6.431556 3.092640 26 H 4.787652 5.375799 5.350882 3.494895 6.314264 6 7 8 9 10 6 C 0.000000 7 O 2.311298 0.000000 8 C 4.831267 4.406656 0.000000 9 C 1.343803 3.442175 5.061350 0.000000 10 C 3.645269 5.355943 5.262343 2.391235 0.000000 11 C 5.707350 5.343674 1.368055 5.992121 6.190536 12 C 5.538425 4.992779 1.349494 5.612929 5.458686 13 O 4.135519 6.013752 6.460300 2.796329 1.228841 14 O 4.657190 6.199592 5.194613 3.496461 1.224824 15 O 5.592494 5.428544 2.282354 5.964500 6.387725 16 O 6.912626 6.445777 2.290128 7.152302 7.145633 17 H 3.140729 2.439901 2.738945 3.463988 4.249320 18 H 3.781478 4.440695 2.892605 3.251284 2.558687 19 H 2.049757 2.032143 3.698620 3.095938 4.900070 20 H 0.996388 2.563659 5.695287 2.023947 4.414360 21 H 3.150430 0.979765 4.028293 4.242464 5.972557 22 H 1.990894 4.183944 6.037072 0.996725 2.597091 23 H 5.289161 4.716846 2.055415 5.293767 5.097774 24 H 6.521905 5.945153 2.060994 6.557880 6.216407 25 H 5.011343 6.883166 7.077714 3.669535 1.844017 26 H 6.377053 6.227463 3.079206 6.750561 7.128043 11 12 13 14 15 11 C 0.000000 12 C 2.360710 0.000000 13 O 7.402041 6.633313 0.000000 14 O 6.014267 5.266883 2.051334 0.000000 15 O 1.226326 3.491976 7.554903 6.290795 0.000000 16 O 1.225509 2.746239 8.371969 6.822648 2.043907 17 H 4.031745 2.862998 5.191859 4.725432 4.587026 18 H 3.993547 2.902480 3.735136 2.520257 4.534227 19 H 4.273438 4.727819 5.713476 5.589154 3.982836 20 H 6.498084 6.453681 4.711404 5.490614 6.276350 21 H 4.887803 4.612792 6.744847 6.690294 5.031363 22 H 6.931020 6.577943 2.554011 3.777187 6.840976 23 H 3.268566 0.989739 6.202585 4.992591 4.322867 24 H 2.602171 0.993010 7.395230 5.875949 3.819832 25 H 7.983943 7.177863 0.881273 2.200362 8.158289 26 H 1.834640 4.190562 8.287634 6.967222 0.882482 16 17 18 19 20 16 O 0.000000 17 H 4.999027 0.000000 18 H 4.860299 2.453627 0.000000 19 H 5.478712 2.956004 4.034158 0.000000 20 H 7.714714 3.978504 4.775846 2.461101 0.000000 21 H 5.911612 2.445621 4.662525 2.256028 3.458214 22 H 8.090723 4.416388 4.078885 3.887069 2.260071 23 H 3.734903 2.382897 2.594232 4.794777 6.212858 24 H 2.517792 3.829053 3.681396 5.651121 7.439286 25 H 8.892560 5.946703 4.292402 6.552941 5.570979 26 H 2.176546 5.464160 5.338369 4.716770 7.017354 21 22 23 24 25 21 H 0.000000 22 H 5.056502 0.000000 23 H 4.430979 6.235717 0.000000 24 H 5.504747 7.510491 1.674780 0.000000 25 H 7.599024 3.373945 6.749237 7.873275 0.000000 26 H 5.800488 7.595143 5.078826 4.367882 8.860095 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112237 0.765834 0.534930 2 6 0 -0.812511 -0.366072 0.450349 3 6 0 -0.413228 2.066166 -0.172719 4 8 0 1.340837 0.409864 0.084900 5 6 0 -2.066457 -0.311165 -0.057894 6 6 0 -1.799544 2.013715 -0.610987 7 8 0 -0.300149 3.209348 0.679118 8 6 0 2.267169 -0.365375 0.458086 9 6 0 -2.533534 0.890400 -0.538685 10 6 0 -2.856814 -1.434769 -0.083618 11 6 0 3.267622 -0.607255 -0.443114 12 6 0 2.286446 -0.942795 1.677655 13 8 0 -4.084740 -1.396765 -0.111963 14 8 0 -2.404500 -2.572995 -0.076633 15 8 0 3.227356 -0.225211 -1.607715 16 8 0 4.285429 -1.237987 -0.182119 17 1 0 0.188354 1.003707 1.600872 18 1 0 -0.471032 -1.225912 0.817102 19 1 0 0.181325 2.282618 -1.064142 20 1 0 -2.214830 2.838653 -0.984891 21 1 0 0.651471 3.298814 0.894421 22 1 0 -3.469634 0.962233 -0.873374 23 1 0 1.576010 -0.783540 2.348104 24 1 0 3.010857 -1.557962 1.965521 25 1 0 -4.561176 -2.138149 -0.112015 26 1 0 3.886462 -0.422607 -2.160334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7778745 0.3225384 0.2566134 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1113.0118874244 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.200841086 A.U. after 16 cycles Convg = 0.3622D-08 -V/T = 2.0051 S**2 = 0.0000 ********************************************************************** 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19713 -19.19679 -19.19159 -19.15947 -19.10545 Alpha occ. eigenvalues -- -19.10452 -10.30747 -10.30607 -10.27542 -10.26393 Alpha occ. eigenvalues -- -10.25597 -10.20866 -10.20790 -10.19154 -10.18865 Alpha occ. eigenvalues -- -10.17255 -1.16855 -1.16735 -1.13316 -1.03331 Alpha occ. eigenvalues -- -0.99747 -0.99484 -0.88550 -0.83888 -0.78799 Alpha occ. eigenvalues -- -0.76670 -0.73028 -0.71586 -0.67986 -0.64308 Alpha occ. eigenvalues -- -0.62454 -0.59497 -0.56810 -0.53740 -0.52455 Alpha occ. eigenvalues -- -0.51362 -0.50651 -0.48626 -0.47826 -0.46994 Alpha occ. eigenvalues -- -0.46766 -0.46364 -0.45260 -0.43238 -0.41404 Alpha occ. eigenvalues -- -0.40583 -0.38370 -0.37757 -0.37032 -0.35982 Alpha occ. eigenvalues -- -0.35449 -0.32778 -0.30447 -0.30121 -0.28718 Alpha occ. eigenvalues -- -0.25632 -0.25346 -0.23926 -0.22996 Alpha virt. eigenvalues -- -0.07760 -0.04459 0.01076 0.07164 0.08946 Alpha virt. eigenvalues -- 0.09349 0.09654 0.11078 0.12990 0.13579 Alpha virt. eigenvalues -- 0.14589 0.16394 0.17838 0.18020 0.20136 Alpha virt. eigenvalues -- 0.20599 0.21570 0.23474 0.26473 0.26969 Alpha virt. eigenvalues -- 0.30133 0.30939 0.31767 0.32228 0.34693 Alpha virt. eigenvalues -- 0.38906 0.39392 0.41073 0.42808 0.44448 Alpha virt. eigenvalues -- 0.48628 0.49452 0.51267 0.53489 0.54260 Alpha virt. eigenvalues -- 0.56506 0.57599 0.58549 0.58706 0.59357 Alpha virt. eigenvalues -- 0.59397 0.60917 0.61001 0.61891 0.63332 Alpha virt. eigenvalues -- 0.63959 0.64748 0.66764 0.67484 0.68056 Alpha virt. eigenvalues -- 0.69655 0.72493 0.73381 0.73739 0.75679 Alpha virt. eigenvalues -- 0.76673 0.78643 0.80518 0.82329 0.83591 Alpha virt. eigenvalues -- 0.85201 0.86076 0.87735 0.88297 0.88547 Alpha virt. eigenvalues -- 0.89793 0.90204 0.92068 0.93688 0.94351 Alpha virt. eigenvalues -- 0.95036 0.95950 0.96671 0.99355 1.00287 Alpha virt. eigenvalues -- 1.01575 1.02174 1.02973 1.03437 1.05239 Alpha virt. eigenvalues -- 1.05734 1.06921 1.07700 1.09380 1.10596 Alpha virt. eigenvalues -- 1.12873 1.15070 1.16557 1.19102 1.20556 Alpha virt. eigenvalues -- 1.23252 1.25479 1.27062 1.28778 1.31991 Alpha virt. eigenvalues -- 1.32965 1.33408 1.37408 1.39053 1.41718 Alpha virt. eigenvalues -- 1.43376 1.45044 1.46554 1.47530 1.49090 Alpha virt. eigenvalues -- 1.51624 1.54221 1.59604 1.62433 1.63919 Alpha virt. eigenvalues -- 1.65775 1.66779 1.67985 1.70430 1.71229 Alpha virt. eigenvalues -- 1.73154 1.76565 1.77183 1.79679 1.81702 Alpha virt. eigenvalues -- 1.82452 1.82925 1.83874 1.84197 1.86289 Alpha virt. eigenvalues -- 1.88307 1.89323 1.90837 1.91962 1.94040 Alpha virt. eigenvalues -- 1.96121 1.98570 2.00073 2.02692 2.03682 Alpha virt. eigenvalues -- 2.05533 2.07357 2.09242 2.12074 2.14241 Alpha virt. eigenvalues -- 2.14610 2.16892 2.18136 2.19230 2.20070 Alpha virt. eigenvalues -- 2.24441 2.24513 2.27930 2.29621 2.29829 Alpha virt. eigenvalues -- 2.31027 2.33602 2.37276 2.39901 2.41877 Alpha virt. eigenvalues -- 2.43101 2.49269 2.51102 2.51642 2.57190 Alpha virt. eigenvalues -- 2.58137 2.60039 2.61548 2.64859 2.66712 Alpha virt. eigenvalues -- 2.68080 2.69692 2.71886 2.72153 2.78495 Alpha virt. eigenvalues -- 2.83389 2.85409 2.86347 2.89955 2.90233 Alpha virt. eigenvalues -- 2.91945 2.93534 2.98578 3.01802 3.14212 Alpha virt. eigenvalues -- 3.18141 3.32235 3.35154 3.42715 3.47930 Alpha virt. eigenvalues -- 3.74283 3.89103 3.91287 4.11489 4.13736 Alpha virt. eigenvalues -- 4.16629 4.20139 4.25577 4.30292 4.34236 Alpha virt. eigenvalues -- 4.37714 4.43322 4.54262 4.60714 4.79604 Alpha virt. eigenvalues -- 4.85264 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.067577 2 C -0.173906 3 C 0.069835 4 O -0.474461 5 C 0.181843 6 C -0.097646 7 O -0.625060 8 C 0.362651 9 C -0.155429 10 C 0.423451 11 C 0.478613 12 C -0.389784 13 O -0.486815 14 O -0.510936 15 O -0.482608 16 O -0.517149 17 H 0.157991 18 H 0.169680 19 H 0.156803 20 H 0.148052 21 H 0.389897 22 H 0.135372 23 H 0.150136 24 H 0.186495 25 H 0.417805 26 H 0.417592 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.225568 2 C -0.004227 3 C 0.226637 4 O -0.474461 5 C 0.181843 6 C 0.050407 7 O -0.235163 8 C 0.362651 9 C -0.020057 10 C 0.423451 11 C 0.478613 12 C -0.053153 13 O -0.069010 14 O -0.510936 15 O -0.065016 16 O -0.517149 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4151.6758 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1079 Y= 2.3581 Z= -0.8040 Tot= 3.2635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.150533892 RMS 0.036616046 Step number 1 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00630 0.01293 0.01751 0.01838 0.01919 Eigenvalues --- 0.02274 0.02433 0.02480 0.02511 0.02524 Eigenvalues --- 0.02640 0.02757 0.02757 0.02808 0.02880 Eigenvalues --- 0.02939 0.03487 0.03956 0.03989 0.04285 Eigenvalues --- 0.04391 0.05378 0.05843 0.08141 0.08631 Eigenvalues --- 0.15042 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17736 Eigenvalues --- 0.20612 0.21741 0.23357 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25689 0.34263 0.34451 0.35124 Eigenvalues --- 0.36831 0.40970 0.47905 0.48269 0.48329 Eigenvalues --- 0.48541 0.48939 0.49539 0.50220 0.51352 Eigenvalues --- 0.51430 0.52195 0.53767 0.54908 0.55129 Eigenvalues --- 0.76143 0.76541 0.78183 0.91571 0.92635 Eigenvalues --- 0.92984 0.932771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=9.704D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.759D-01. Angle between NR and scaled steps= 29.58 degrees. Angle between quadratic step and forces= 10.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03956112 RMS(Int)= 0.00046395 Iteration 2 RMS(Cart)= 0.00096236 RMS(Int)= 0.00001412 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76671 0.03158 0.00000 0.02727 0.02725 2.79396 R2 2.96858 -0.00646 0.00000 -0.00707 -0.00709 2.96149 R3 2.56244 0.04595 0.00000 0.03498 0.03498 2.59743 R4 2.06889 0.01026 0.00000 0.00918 0.00918 2.07807 R5 2.55896 -0.00189 0.00000 -0.00118 -0.00117 2.55779 R6 1.88067 0.08219 0.00000 0.06517 0.06517 1.94584 R7 2.74934 0.03183 0.00000 0.02740 0.02739 2.77674 R8 2.70256 0.00687 0.00000 0.00580 0.00580 2.70836 R9 2.06576 0.00824 0.00000 0.00736 0.00736 2.07311 R10 2.38911 0.10013 0.00000 0.06428 0.06428 2.45338 R11 2.60006 0.07475 0.00000 0.05935 0.05937 2.65943 R12 2.59644 0.09035 0.00000 0.07069 0.07069 2.66713 R13 2.53942 0.00361 0.00000 0.00312 0.00314 2.54256 R14 1.88290 0.07970 0.00000 0.06330 0.06330 1.94620 R15 1.85149 -0.00714 0.00000 -0.00553 -0.00553 1.84596 R16 2.58525 0.10108 0.00000 0.07840 0.07840 2.66364 R17 2.55017 0.00435 0.00000 0.00328 0.00328 2.55345 R18 1.88354 0.08076 0.00000 0.06416 0.06416 1.94770 R19 2.32217 0.14714 0.00000 0.08699 0.08699 2.40916 R20 2.31458 0.03723 0.00000 0.02179 0.02179 2.33637 R21 2.31742 0.15053 0.00000 0.08843 0.08843 2.40585 R22 2.31588 0.03527 0.00000 0.02068 0.02068 2.33655 R23 1.87034 0.08795 0.00000 0.06919 0.06919 1.93952 R24 1.87652 0.08166 0.00000 0.06454 0.06454 1.94105 R25 1.66536 0.11264 0.00000 0.07308 0.07308 1.73844 R26 1.66765 0.11027 0.00000 0.07173 0.07173 1.73938 A1 1.98521 0.01349 0.00000 0.01230 0.01227 1.99748 A2 1.92854 0.00186 0.00000 0.00282 0.00289 1.93142 A3 1.84226 -0.00138 0.00000 -0.00059 -0.00058 1.84168 A4 1.95074 -0.01517 0.00000 -0.01553 -0.01554 1.93521 A5 1.85667 -0.00370 0.00000 -0.00378 -0.00379 1.85289 A6 1.89355 0.00535 0.00000 0.00530 0.00523 1.89878 A7 2.18367 -0.00885 0.00000 -0.00912 -0.00913 2.17454 A8 2.01523 0.00742 0.00000 0.00777 0.00777 2.02300 A9 2.08413 0.00143 0.00000 0.00135 0.00136 2.08549 A10 2.00931 0.00120 0.00000 0.00004 0.00002 2.00932 A11 1.94648 -0.00311 0.00000 -0.00315 -0.00314 1.94334 A12 1.92764 -0.00626 0.00000 -0.00691 -0.00690 1.92074 A13 1.85833 0.00134 0.00000 0.00217 0.00218 1.86051 A14 1.85432 0.00395 0.00000 0.00480 0.00480 1.85912 A15 1.85921 0.00364 0.00000 0.00398 0.00395 1.86317 A16 2.38457 -0.04306 0.00000 -0.04197 -0.04197 2.34259 A17 2.07250 0.00296 0.00000 0.00403 0.00405 2.07655 A18 2.10196 -0.00853 0.00000 -0.00889 -0.00890 2.09306 A19 2.10871 0.00557 0.00000 0.00486 0.00485 2.11356 A20 2.13458 0.00270 0.00000 0.00291 0.00292 2.13750 A21 2.07184 -0.00607 0.00000 -0.00650 -0.00651 2.06533 A22 2.07673 0.00337 0.00000 0.00358 0.00358 2.08031 A23 1.85530 0.00411 0.00000 0.00440 0.00440 1.85969 A24 2.03733 -0.00952 0.00000 -0.00928 -0.00928 2.02805 A25 2.14076 0.01441 0.00000 0.01405 0.01405 2.15481 A26 2.10508 -0.00489 0.00000 -0.00477 -0.00477 2.10031 A27 2.16928 -0.01167 0.00000 -0.01035 -0.01032 2.15896 A28 2.09336 0.00117 0.00000 0.00019 0.00018 2.09353 A29 2.02047 0.01049 0.00000 0.01015 0.01013 2.03060 A30 2.15309 -0.05160 0.00000 -0.05030 -0.05030 2.10280 A31 2.15008 -0.01088 0.00000 -0.01060 -0.01060 2.13947 A32 1.98001 0.06248 0.00000 0.06090 0.06090 2.04091 A33 2.14897 -0.04994 0.00000 -0.04868 -0.04868 2.10029 A34 2.16284 -0.02001 0.00000 -0.01950 -0.01950 2.14334 A35 1.97127 0.06996 0.00000 0.06820 0.06820 2.03947 A36 2.13303 -0.00263 0.00000 -0.00281 -0.00281 2.13022 A37 2.13823 -0.00573 0.00000 -0.00613 -0.00613 2.13211 A38 2.01192 0.00837 0.00000 0.00894 0.00894 2.02086 A39 2.11087 -0.03553 0.00000 -0.03796 -0.03796 2.07291 A40 2.09495 -0.03459 0.00000 -0.03696 -0.03696 2.05799 D1 -0.11275 -0.00256 0.00000 -0.00280 -0.00281 -0.11555 D2 3.04821 -0.00280 0.00000 -0.00295 -0.00295 3.04526 D3 -2.32329 0.00569 0.00000 0.00607 0.00606 -2.31723 D4 0.83766 0.00544 0.00000 0.00593 0.00591 0.84358 D5 1.91613 -0.00079 0.00000 -0.00127 -0.00127 1.91486 D6 -1.20610 -0.00104 0.00000 -0.00141 -0.00141 -1.20752 D7 0.16052 0.00216 0.00000 0.00216 0.00217 0.16269 D8 2.28012 0.00238 0.00000 0.00260 0.00261 2.28274 D9 -1.93917 0.00090 0.00000 0.00110 0.00112 -1.93805 D10 2.35939 0.00301 0.00000 0.00306 0.00302 2.36240 D11 -1.80419 0.00323 0.00000 0.00350 0.00346 -1.80074 D12 0.25970 0.00175 0.00000 0.00200 0.00197 0.26166 D13 -1.85990 -0.00111 0.00000 -0.00137 -0.00135 -1.86124 D14 0.25971 -0.00088 0.00000 -0.00092 -0.00091 0.25880 D15 2.32360 -0.00236 0.00000 -0.00243 -0.00240 2.32120 D16 -1.17376 0.00114 0.00000 0.00015 0.00013 -1.17364 D17 2.87983 -0.00642 0.00000 -0.00631 -0.00631 2.87351 D18 0.83806 0.00357 0.00000 0.00402 0.00404 0.84210 D19 -0.00069 0.00114 0.00000 0.00131 0.00129 0.00061 D20 -3.13555 0.00066 0.00000 0.00086 0.00085 -3.13469 D21 3.12084 0.00145 0.00000 0.00151 0.00150 3.12234 D22 -0.01402 0.00097 0.00000 0.00107 0.00106 -0.01296 D23 -0.11318 0.00051 0.00000 0.00048 0.00049 -0.11269 D24 3.03797 0.00085 0.00000 0.00110 0.00111 3.03908 D25 -2.27991 0.00270 0.00000 0.00286 0.00287 -2.27704 D26 0.87123 0.00304 0.00000 0.00348 0.00349 0.87472 D27 2.02628 -0.00379 0.00000 -0.00476 -0.00477 2.02152 D28 -1.10576 -0.00345 0.00000 -0.00414 -0.00415 -1.10991 D29 1.04092 -0.00153 0.00000 -0.00117 -0.00116 1.03975 D30 -3.03719 -0.00112 0.00000 -0.00165 -0.00167 -3.03885 D31 -1.06355 0.00560 0.00000 0.00655 0.00656 -1.05699 D32 2.93791 0.00167 0.00000 0.00206 0.00206 2.93997 D33 -0.19811 0.00133 0.00000 0.00163 0.00163 -0.19647 D34 0.06919 -0.00036 0.00000 -0.00025 -0.00026 0.06892 D35 -3.08662 -0.00101 0.00000 -0.00113 -0.00113 -3.08775 D36 -3.07916 0.00007 0.00000 0.00014 0.00013 -3.07903 D37 0.04821 -0.00059 0.00000 -0.00074 -0.00074 0.04748 D38 2.71861 0.00273 0.00000 0.00334 0.00333 2.72194 D39 -0.41921 0.00211 0.00000 0.00257 0.00257 -0.41663 D40 -0.41611 0.00226 0.00000 0.00289 0.00289 -0.41322 D41 2.72926 0.00164 0.00000 0.00212 0.00213 2.73139 D42 -0.00451 -0.00084 0.00000 -0.00094 -0.00093 -0.00544 D43 -3.13242 -0.00015 0.00000 -0.00003 -0.00003 -3.13245 D44 3.12751 -0.00123 0.00000 -0.00161 -0.00161 3.12590 D45 -0.00041 -0.00054 0.00000 -0.00071 -0.00071 -0.00111 D46 -0.13435 0.00094 0.00000 0.00116 0.00115 -0.13320 D47 3.02363 -0.00042 0.00000 -0.00049 -0.00048 3.02315 D48 3.00179 0.00134 0.00000 0.00164 0.00163 3.00342 D49 -0.12342 -0.00002 0.00000 -0.00001 -0.00001 -0.12342 D50 -0.00729 0.00114 0.00000 0.00143 0.00143 -0.00586 D51 3.13156 0.00094 0.00000 0.00117 0.00117 3.13273 D52 3.14009 0.00080 0.00000 0.00099 0.00099 3.14109 D53 -0.00425 0.00060 0.00000 0.00074 0.00074 -0.00351 D54 -3.12060 -0.00110 0.00000 -0.00137 -0.00137 -3.12197 D55 0.01755 -0.00065 0.00000 -0.00079 -0.00078 0.01677 D56 -3.11327 -0.00064 0.00000 -0.00086 -0.00086 -3.11413 D57 0.01355 -0.00005 0.00000 0.00000 0.00001 0.01356 Item Value Threshold Converged? Maximum Force 0.150534 0.002500 NO RMS Force 0.036616 0.001667 NO Maximum Displacement 0.137996 0.010000 NO RMS Displacement 0.039061 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478499 0.000000 3 C 1.567155 2.561208 0.000000 4 O 1.374499 2.347206 2.425000 0.000000 5 C 2.508035 1.353522 2.915955 3.507870 0.000000 6 C 2.563316 2.811419 1.469386 3.610767 2.427330 7 O 2.478930 3.637975 1.433200 3.295800 4.027137 8 C 2.462487 3.103705 3.700550 1.298275 4.390907 9 C 2.874736 2.378693 2.468218 3.983847 1.407307 10 C 3.787837 2.393731 4.325883 4.641384 1.411385 11 C 3.647014 4.248603 4.628521 2.299596 5.424975 12 C 3.012384 3.394686 4.462567 2.333636 4.740468 13 O 4.813071 3.522501 5.091877 5.793628 2.332973 14 O 4.261414 2.793190 5.099170 4.836006 2.323785 15 O 3.948320 4.578858 4.567994 2.630905 5.558967 16 O 4.749910 5.267439 5.817417 3.446390 6.483978 17 H 1.099665 2.065265 2.150504 2.018001 3.101338 18 H 2.139312 1.029694 3.487773 2.598604 2.065053 19 H 2.199622 3.224668 1.097044 2.464674 3.595359 20 H 3.503877 3.840009 2.157836 4.474809 3.345717 21 H 2.613460 3.988518 1.950894 3.073673 4.634711 22 H 3.904520 3.309898 3.375907 4.999341 2.119229 23 H 2.806595 3.074709 4.295236 2.620439 4.381544 24 H 4.035367 4.323690 5.476023 3.262639 5.647355 25 H 5.621902 4.259833 5.988029 6.536356 3.164368 26 H 4.865725 5.454880 5.423352 3.550788 6.393107 6 7 8 9 10 6 C 0.000000 7 O 2.327314 0.000000 8 C 4.874087 4.423413 0.000000 9 C 1.345465 3.458975 5.110984 0.000000 10 C 3.704657 5.413434 5.307960 2.454452 0.000000 11 C 5.795104 5.404344 1.409540 6.085707 6.273276 12 C 5.568304 4.999000 1.351229 5.649752 5.485471 13 O 4.166878 6.054485 6.537839 2.826687 1.274872 14 O 4.717077 6.250184 5.224205 3.564085 1.236356 15 O 5.639021 5.457491 2.328185 6.019920 6.451425 16 O 7.002953 6.505778 2.324658 7.246111 7.218398 17 H 3.150563 2.430483 2.756524 3.482217 4.290066 18 H 3.840986 4.487595 2.910990 3.314856 2.585257 19 H 2.068651 2.040566 3.720897 3.114982 4.955489 20 H 1.029884 2.591748 5.763854 2.054911 4.508429 21 H 3.166246 0.976838 4.042235 4.259618 6.025063 22 H 2.025678 4.234376 6.119879 1.030680 2.670028 23 H 5.297986 4.704868 2.085951 5.307334 5.103711 24 H 6.586025 5.984435 2.087693 6.627580 6.264317 25 H 5.081159 6.961513 7.183159 3.738050 1.897500 26 H 6.461788 6.294748 3.155401 6.843291 7.224257 11 12 13 14 15 11 C 0.000000 12 C 2.395146 0.000000 13 O 7.521878 6.695774 0.000000 14 O 6.073896 5.280070 2.140531 0.000000 15 O 1.273123 3.547746 7.649609 6.340283 0.000000 16 O 1.236452 2.768186 8.487276 6.870545 2.138168 17 H 4.092088 2.874835 5.237663 4.761388 4.627779 18 H 4.045438 2.902423 3.801621 2.525642 4.580034 19 H 4.336504 4.742593 5.763071 5.636486 4.002114 20 H 6.609007 6.511126 4.765911 5.587303 6.340073 21 H 4.943529 4.618473 6.786735 6.734114 5.060069 22 H 7.057150 6.646363 2.568931 3.860263 6.926747 23 H 3.339785 1.026351 6.236737 4.993174 4.403438 24 H 2.632929 1.027161 7.484345 5.904151 3.892854 25 H 8.128869 7.266284 0.919945 2.296868 8.281886 26 H 1.888182 4.275611 8.417238 7.045706 0.920439 16 17 18 19 20 16 O 0.000000 17 H 5.049814 0.000000 18 H 4.895394 2.494666 0.000000 19 H 5.552558 2.953275 4.077256 0.000000 20 H 7.831213 4.013458 4.869330 2.496675 0.000000 21 H 5.968202 2.436935 4.704065 2.263830 3.484525 22 H 8.217877 4.467594 4.166524 3.940856 2.305308 23 H 3.793588 2.374709 2.584444 4.803173 6.249553 24 H 2.518819 3.874502 3.701354 5.699306 7.531253 25 H 9.030488 6.026389 4.378502 6.638981 5.663372 26 H 2.281053 5.542408 5.415980 4.775006 7.117136 21 22 23 24 25 21 H 0.000000 22 H 5.107341 0.000000 23 H 4.423399 6.278507 0.000000 24 H 5.542349 7.610810 1.739447 0.000000 25 H 7.677784 3.423865 6.810155 7.983891 0.000000 26 H 5.866667 7.716651 5.193110 4.461044 9.016360 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103448 0.777067 0.529774 2 6 0 -0.819334 -0.374867 0.443296 3 6 0 -0.420140 2.081039 -0.164119 4 8 0 1.348893 0.437305 0.057888 5 6 0 -2.074748 -0.317732 -0.059391 6 6 0 -1.821214 2.033987 -0.604430 7 8 0 -0.301074 3.216697 0.702002 8 6 0 2.284265 -0.364821 0.466779 9 6 0 -2.560959 0.911915 -0.541141 10 6 0 -2.875724 -1.479494 -0.086807 11 6 0 3.328023 -0.619941 -0.445518 12 6 0 2.287396 -0.944955 1.687129 13 8 0 -4.147073 -1.388025 -0.111397 14 8 0 -2.396134 -2.619041 -0.085193 15 8 0 3.252219 -0.197181 -1.644004 16 8 0 4.339238 -1.264141 -0.143421 17 1 0 0.182348 1.011086 1.601349 18 1 0 -0.461699 -1.266633 0.813595 19 1 0 0.180002 2.299374 -1.056119 20 1 0 -2.243820 2.893589 -0.982781 21 1 0 0.647572 3.303575 0.918186 22 1 0 -3.530624 0.983447 -0.883096 23 1 0 1.541335 -0.777448 2.371768 24 1 0 3.034347 -1.582925 1.987326 25 1 0 -4.646599 -2.160533 -0.113138 26 1 0 3.942499 -0.401635 -2.217520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7621725 0.3159018 0.2514449 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1098.5828284524 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.292944661 A.U. after 13 cycles Convg = 0.6321D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.072241702 RMS 0.020233806 Step number 2 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00628 0.01293 0.01748 0.01837 0.01923 Eigenvalues --- 0.02274 0.02433 0.02475 0.02511 0.02523 Eigenvalues --- 0.02641 0.02757 0.02757 0.02811 0.02903 Eigenvalues --- 0.02966 0.03487 0.03956 0.03989 0.04295 Eigenvalues --- 0.04370 0.05406 0.05875 0.08154 0.08604 Eigenvalues --- 0.15073 0.15773 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.17777 Eigenvalues --- 0.20585 0.21736 0.23305 0.24319 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25682 0.26838 0.34274 0.34457 0.35167 Eigenvalues --- 0.36838 0.40976 0.47923 0.48296 0.48431 Eigenvalues --- 0.48742 0.49247 0.49940 0.50819 0.51411 Eigenvalues --- 0.51701 0.52353 0.53653 0.54944 0.55496 Eigenvalues --- 0.74274 0.76343 0.77659 0.87512 0.92151 Eigenvalues --- 0.93139 1.008791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.23632 -1.23632 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.06290492 RMS(Int)= 0.00178223 Iteration 2 RMS(Cart)= 0.00391680 RMS(Int)= 0.00016566 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00016563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016563 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79396 0.02006 0.01920 0.01076 0.02985 2.82380 R2 2.96149 -0.00740 -0.00499 -0.01883 -0.02396 2.93753 R3 2.59743 0.03131 0.02465 0.01618 0.04083 2.63826 R4 2.07807 0.00601 0.00646 0.00182 0.00829 2.08635 R5 2.55779 -0.00408 -0.00083 -0.00733 -0.00813 2.54966 R6 1.94584 0.04586 0.04591 0.00515 0.05106 1.99690 R7 2.77674 0.02102 0.01930 0.01338 0.03266 2.80940 R8 2.70836 0.00344 0.00408 -0.00076 0.00332 2.71168 R9 2.07311 0.00509 0.00518 0.00243 0.00762 2.08073 R10 2.45338 0.05483 0.04529 0.00315 0.04844 2.50182 R11 2.65943 0.04488 0.04183 0.01265 0.05463 2.71405 R12 2.66713 0.05321 0.04980 0.01267 0.06248 2.72961 R13 2.54256 -0.00061 0.00221 -0.00576 -0.00343 2.53913 R14 1.94620 0.04492 0.04460 0.00620 0.05080 1.99699 R15 1.84596 -0.00465 -0.00390 -0.00210 -0.00600 1.83996 R16 2.66364 0.05837 0.05523 0.01106 0.06629 2.72993 R17 2.55345 -0.00264 0.00231 -0.01145 -0.00914 2.54431 R18 1.94770 0.04520 0.04521 0.00546 0.05066 1.99837 R19 2.40916 0.07224 0.06129 -0.00726 0.05402 2.46318 R20 2.33637 -0.00164 0.01535 -0.02901 -0.01366 2.32272 R21 2.40585 0.07179 0.06231 -0.01022 0.05208 2.45794 R22 2.33655 -0.00405 0.01457 -0.03099 -0.01642 2.32013 R23 1.93952 0.04844 0.04874 0.00382 0.05256 1.99209 R24 1.94105 0.04517 0.04547 0.00408 0.04955 1.99060 R25 1.73844 0.05515 0.05149 -0.00731 0.04418 1.78262 R26 1.73938 0.05441 0.05054 -0.00650 0.04404 1.78342 A1 1.99748 0.00927 0.00865 0.00920 0.01724 2.01473 A2 1.93142 0.00264 0.00203 0.00704 0.00920 1.94062 A3 1.84168 -0.00041 -0.00041 0.02285 0.02239 1.86407 A4 1.93521 -0.01264 -0.01095 -0.04149 -0.05234 1.88287 A5 1.85289 -0.00230 -0.00267 -0.00021 -0.00316 1.84973 A6 1.89878 0.00384 0.00369 0.00600 0.00902 1.90780 A7 2.17454 -0.00718 -0.00644 -0.01425 -0.02103 2.15351 A8 2.02300 0.00580 0.00548 0.01163 0.01721 2.04022 A9 2.08549 0.00138 0.00096 0.00233 0.00338 2.08887 A10 2.00932 -0.00039 0.00001 -0.00900 -0.00936 1.99996 A11 1.94334 -0.00203 -0.00221 -0.00482 -0.00678 1.93656 A12 1.92074 -0.00509 -0.00486 -0.02704 -0.03179 1.88894 A13 1.86051 0.00142 0.00154 0.00902 0.01048 1.87099 A14 1.85912 0.00374 0.00338 0.01466 0.01779 1.87691 A15 1.86317 0.00303 0.00279 0.02125 0.02364 1.88681 A16 2.34259 -0.04128 -0.02957 -0.09169 -0.12127 2.22132 A17 2.07655 0.00402 0.00286 0.01183 0.01465 2.09120 A18 2.09306 -0.00679 -0.00627 -0.01083 -0.01708 2.07598 A19 2.11356 0.00277 0.00342 -0.00104 0.00239 2.11595 A20 2.13750 0.00271 0.00206 0.00747 0.00926 2.14677 A21 2.06533 -0.00576 -0.00458 -0.01847 -0.02314 2.04220 A22 2.08031 0.00304 0.00252 0.01072 0.01314 2.09344 A23 1.85969 0.00260 0.00310 0.00285 0.00594 1.86564 A24 2.02805 -0.00941 -0.00654 -0.02169 -0.02824 1.99981 A25 2.15481 0.01171 0.00990 0.01998 0.02986 2.18467 A26 2.10031 -0.00230 -0.00336 0.00176 -0.00161 2.09870 A27 2.15896 -0.00863 -0.00727 -0.01350 -0.02074 2.13822 A28 2.09353 -0.00072 0.00012 -0.01316 -0.01310 2.08043 A29 2.03060 0.00934 0.00714 0.02647 0.03354 2.06414 A30 2.10280 -0.03542 -0.03544 -0.03825 -0.07369 2.02911 A31 2.13947 0.00080 -0.00747 0.03406 0.02659 2.16606 A32 2.04091 0.03462 0.04291 0.00419 0.04710 2.08801 A33 2.10029 -0.03292 -0.03430 -0.03006 -0.06438 2.03590 A34 2.14334 -0.00586 -0.01374 0.02534 0.01157 2.15491 A35 2.03947 0.03879 0.04805 0.00487 0.05290 2.09237 A36 2.13022 -0.00151 -0.00198 -0.00060 -0.00258 2.12764 A37 2.13211 -0.00514 -0.00432 -0.01604 -0.02036 2.11175 A38 2.02086 0.00665 0.00630 0.01665 0.02294 2.04380 A39 2.07291 -0.03318 -0.02674 -0.11019 -0.13693 1.93598 A40 2.05799 -0.03231 -0.02604 -0.10731 -0.13335 1.92464 D1 -0.11555 -0.00261 -0.00198 -0.05328 -0.05544 -0.17099 D2 3.04526 -0.00269 -0.00208 -0.03528 -0.03763 3.00763 D3 -2.31723 0.00493 0.00427 -0.01017 -0.00573 -2.32296 D4 0.84358 0.00486 0.00417 0.00783 0.01208 0.85565 D5 1.91486 -0.00073 -0.00089 -0.03388 -0.03469 1.88017 D6 -1.20752 -0.00081 -0.00099 -0.01588 -0.01688 -1.22440 D7 0.16269 0.00199 0.00153 0.05885 0.06055 0.22324 D8 2.28274 0.00199 0.00184 0.06036 0.06225 2.34498 D9 -1.93805 0.00123 0.00079 0.06646 0.06733 -1.87072 D10 2.36240 0.00241 0.00213 0.04097 0.04301 2.40541 D11 -1.80074 0.00241 0.00244 0.04248 0.04471 -1.75603 D12 0.26166 0.00165 0.00139 0.04858 0.04979 0.31145 D13 -1.86124 -0.00106 -0.00095 0.02598 0.02531 -1.83593 D14 0.25880 -0.00107 -0.00064 0.02748 0.02701 0.28581 D15 2.32120 -0.00182 -0.00169 0.03359 0.03209 2.35329 D16 -1.17364 -0.00025 0.00009 -0.03700 -0.03708 -1.21072 D17 2.87351 -0.00474 -0.00445 -0.02236 -0.02674 2.84677 D18 0.84210 0.00296 0.00285 -0.00206 0.00089 0.84299 D19 0.00061 0.00122 0.00091 0.01817 0.01878 0.01939 D20 -3.13469 0.00085 0.00060 0.02385 0.02412 -3.11057 D21 3.12234 0.00134 0.00106 -0.00034 0.00063 3.12297 D22 -0.01296 0.00097 0.00075 0.00533 0.00597 -0.00699 D23 -0.11269 0.00026 0.00034 -0.03714 -0.03644 -0.14912 D24 3.03908 0.00073 0.00078 -0.00475 -0.00402 3.03506 D25 -2.27704 0.00206 0.00202 -0.03173 -0.02931 -2.30636 D26 0.87472 0.00253 0.00246 0.00065 0.00310 0.87782 D27 2.02152 -0.00373 -0.00336 -0.06670 -0.07000 1.95152 D28 -1.10991 -0.00326 -0.00292 -0.03432 -0.03758 -1.14749 D29 1.03975 -0.00054 -0.00082 0.04097 0.04024 1.07999 D30 -3.03885 -0.00137 -0.00118 0.03283 0.03134 -3.00752 D31 -1.05699 0.00492 0.00462 0.06336 0.06822 -0.98878 D32 2.93997 0.00139 0.00145 0.01792 0.01938 2.95935 D33 -0.19647 0.00101 0.00115 0.00930 0.01045 -0.18603 D34 0.06892 -0.00017 -0.00018 0.00954 0.00897 0.07789 D35 -3.08775 -0.00088 -0.00079 -0.00595 -0.00677 -3.09452 D36 -3.07903 0.00017 0.00009 0.00376 0.00343 -3.07561 D37 0.04748 -0.00054 -0.00052 -0.01173 -0.01231 0.03516 D38 2.72194 0.00248 0.00235 0.04497 0.04735 2.76929 D39 -0.41663 0.00213 0.00181 0.04436 0.04621 -0.37042 D40 -0.41322 0.00209 0.00203 0.05072 0.05272 -0.36050 D41 2.73139 0.00175 0.00150 0.05011 0.05159 2.78297 D42 -0.00544 -0.00077 -0.00066 0.00256 0.00192 -0.00352 D43 -3.13245 -0.00001 -0.00002 0.01783 0.01789 -3.11456 D44 3.12590 -0.00129 -0.00113 -0.03026 -0.03161 3.09429 D45 -0.00111 -0.00053 -0.00050 -0.01498 -0.01565 -0.01676 D46 -0.13320 0.00074 0.00081 0.01114 0.01199 -0.12121 D47 3.02315 -0.00028 -0.00034 -0.00107 -0.00128 3.02186 D48 3.00342 0.00115 0.00115 0.01952 0.02055 3.02397 D49 -0.12342 0.00013 -0.00000 0.00732 0.00727 -0.11615 D50 -0.00586 0.00099 0.00101 0.01663 0.01770 0.01184 D51 3.13273 0.00094 0.00082 0.01977 0.02066 -3.12980 D52 3.14109 0.00061 0.00070 0.00773 0.00836 -3.13373 D53 -0.00351 0.00057 0.00052 0.01087 0.01132 0.00781 D54 -3.12197 -0.00096 -0.00097 -0.01115 -0.01212 -3.13409 D55 0.01677 -0.00068 -0.00055 -0.01052 -0.01106 0.00571 D56 -3.11413 -0.00064 -0.00061 -0.01017 -0.01086 -3.12499 D57 0.01356 -0.00001 0.00001 0.00152 0.00162 0.01518 Item Value Threshold Converged? Maximum Force 0.072242 0.002500 NO RMS Force 0.020234 0.001667 NO Maximum Displacement 0.223546 0.010000 NO RMS Displacement 0.064181 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494293 0.000000 3 C 1.554476 2.577709 0.000000 4 O 1.396105 2.385401 2.387083 0.000000 5 C 2.504443 1.349220 2.925491 3.533078 0.000000 6 C 2.559263 2.830914 1.486668 3.608877 2.437717 7 O 2.463959 3.672406 1.434958 3.232444 4.059698 8 C 2.437322 3.084361 3.665729 1.323906 4.381967 9 C 2.885751 2.410423 2.488276 4.014829 1.436215 10 C 3.814105 2.406905 4.368439 4.699662 1.444445 11 C 3.674966 4.273127 4.655596 2.330405 5.476392 12 C 2.952141 3.338756 4.389266 2.370458 4.682731 13 O 4.813968 3.533068 5.087100 5.834302 2.334834 14 O 4.309318 2.820432 5.153503 4.930792 2.363940 15 O 3.941320 4.578302 4.557512 2.583024 5.592841 16 O 4.761666 5.273031 5.829433 3.476864 6.516343 17 H 1.104050 2.098975 2.140181 2.046311 3.105478 18 H 2.185904 1.056716 3.528506 2.666276 2.085453 19 H 2.167847 3.194334 1.101075 2.373018 3.569146 20 H 3.515811 3.887248 2.180338 4.472915 3.392159 21 H 2.621229 4.033649 1.954259 3.007275 4.670744 22 H 3.942256 3.355792 3.433409 5.056700 2.159375 23 H 2.724154 2.992679 4.192480 2.672741 4.276701 24 H 4.001918 4.291474 5.428558 3.312246 5.617223 25 H 5.609241 4.241685 5.987010 6.556689 3.151637 26 H 4.884801 5.476798 5.462892 3.522839 6.467119 6 7 8 9 10 6 C 0.000000 7 O 2.351798 0.000000 8 C 4.870249 4.340853 0.000000 9 C 1.343651 3.493758 5.128585 0.000000 10 C 3.748999 5.482072 5.324128 2.510106 0.000000 11 C 5.868605 5.368655 1.444619 6.178752 6.342405 12 C 5.507203 4.881926 1.346393 5.609080 5.452191 13 O 4.139188 6.080367 6.555338 2.799679 1.303460 14 O 4.772707 6.319160 5.278587 3.628988 1.229128 15 O 5.689202 5.384927 2.337570 6.094107 6.512757 16 O 7.058659 6.451384 2.355952 7.320975 7.266305 17 H 3.137175 2.412035 2.702547 3.487084 4.322889 18 H 3.887436 4.546128 2.895779 3.372505 2.594753 19 H 2.099796 2.062410 3.673456 3.123362 4.957189 20 H 1.056764 2.613998 5.770839 2.083201 4.590988 21 H 3.187823 0.973664 3.960424 4.295923 6.095618 22 H 2.066272 4.311405 6.164679 1.057490 2.719351 23 H 5.183370 4.570699 2.103399 5.207447 5.025169 24 H 6.554648 5.883360 2.093578 6.617857 6.252264 25 H 5.073601 6.999197 7.169658 3.731732 1.862013 26 H 6.574572 6.261392 3.148822 6.975429 7.320222 11 12 13 14 15 11 C 0.000000 12 C 2.420580 0.000000 13 O 7.600216 6.670920 0.000000 14 O 6.173464 5.291413 2.189554 0.000000 15 O 1.300684 3.565584 7.712694 6.438651 0.000000 16 O 1.227762 2.806195 8.552602 6.951255 2.188722 17 H 4.083765 2.777150 5.248649 4.809980 4.595063 18 H 4.047048 2.862473 3.840177 2.535547 4.563566 19 H 4.347901 4.670072 5.724679 5.649050 3.966007 20 H 6.692475 6.463774 4.768749 5.677662 6.396285 21 H 4.884127 4.526881 6.820912 6.808816 4.948412 22 H 7.182232 6.626534 2.508566 3.914199 7.038542 23 H 3.393393 1.054167 6.159252 4.965172 4.434778 24 H 2.639181 1.053382 7.489799 5.933322 3.919472 25 H 8.168852 7.210382 0.943323 2.255893 8.313626 26 H 1.852864 4.265012 8.525285 7.168045 0.943744 16 17 18 19 20 16 O 0.000000 17 H 5.021527 0.000000 18 H 4.874701 2.565105 0.000000 19 H 5.557222 2.939074 4.061938 0.000000 20 H 7.899024 4.014084 4.943575 2.541501 0.000000 21 H 5.895719 2.462445 4.773709 2.266106 3.494852 22 H 8.324345 4.497377 4.231938 3.991784 2.372061 23 H 3.859671 2.251316 2.547356 4.713214 6.150089 24 H 2.532598 3.799221 3.670755 5.651659 7.513069 25 H 9.053595 6.027307 4.367096 6.598169 5.696673 26 H 2.246630 5.520955 5.401071 4.803340 7.243720 21 22 23 24 25 21 H 0.000000 22 H 5.181852 0.000000 23 H 4.341898 6.193102 0.000000 24 H 5.459910 7.621164 1.797951 0.000000 25 H 7.717528 3.399729 6.708494 7.952133 0.000000 26 H 5.781738 7.893393 5.207113 4.437726 9.088003 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110175 0.759735 0.502457 2 6 0 -0.816594 -0.407299 0.392717 3 6 0 -0.388471 2.073139 -0.162913 4 8 0 1.365299 0.459207 -0.029947 5 6 0 -2.082986 -0.309508 -0.062349 6 6 0 -1.824759 2.065635 -0.546581 7 8 0 -0.187260 3.197186 0.706073 8 6 0 2.266780 -0.375209 0.463822 9 6 0 -2.590777 0.963022 -0.493079 10 6 0 -2.908650 -1.494340 -0.091883 11 6 0 3.370115 -0.661757 -0.423570 12 6 0 2.215468 -0.938045 1.685852 13 8 0 -4.197132 -1.298887 -0.116794 14 8 0 -2.467858 -2.641710 -0.092642 15 8 0 3.283475 -0.191056 -1.632997 16 8 0 4.355415 -1.313972 -0.090107 17 1 0 0.214303 0.984543 1.578350 18 1 0 -0.450585 -1.341270 0.724955 19 1 0 0.198890 2.239563 -1.079251 20 1 0 -2.229028 2.971660 -0.910499 21 1 0 0.772052 3.271374 0.855197 22 1 0 -3.597747 1.037066 -0.807423 23 1 0 1.419385 -0.752785 2.351584 24 1 0 2.976607 -1.586766 2.016673 25 1 0 -4.662190 -2.119523 -0.128407 26 1 0 4.040986 -0.442256 -2.136713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7648046 0.3125359 0.2485846 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1092.7218003617 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.343712800 A.U. after 13 cycles Convg = 0.7289D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.044217768 RMS 0.010807564 Step number 3 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00625 0.01289 0.01746 0.01836 0.01940 Eigenvalues --- 0.02270 0.02408 0.02470 0.02511 0.02522 Eigenvalues --- 0.02647 0.02757 0.02757 0.02815 0.02908 Eigenvalues --- 0.02981 0.03484 0.03955 0.03989 0.04363 Eigenvalues --- 0.04434 0.05511 0.05998 0.08131 0.08450 Eigenvalues --- 0.14926 0.15712 0.15985 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16396 0.17649 Eigenvalues --- 0.20565 0.21675 0.22598 0.23602 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25141 Eigenvalues --- 0.25710 0.27171 0.34292 0.34469 0.35202 Eigenvalues --- 0.36892 0.40959 0.47008 0.48245 0.48334 Eigenvalues --- 0.48499 0.48798 0.49286 0.50415 0.51069 Eigenvalues --- 0.51433 0.52246 0.54098 0.54980 0.55586 Eigenvalues --- 0.71115 0.76332 0.77667 0.86416 0.92144 Eigenvalues --- 0.93142 1.009941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.81674 -0.60985 -0.20689 Cosine: 0.980 > 0.840 Length: 0.973 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.11846407 RMS(Int)= 0.00443016 Iteration 2 RMS(Cart)= 0.00834626 RMS(Int)= 0.00050512 Iteration 3 RMS(Cart)= 0.00002656 RMS(Int)= 0.00050494 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050494 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82380 0.00824 0.02469 -0.00615 0.01814 2.84194 R2 2.93753 -0.00188 -0.01731 0.00539 -0.01258 2.92495 R3 2.63826 0.02143 0.03339 0.01878 0.05217 2.69043 R4 2.08635 0.00138 0.00713 -0.00704 0.00009 2.08644 R5 2.54966 -0.00178 -0.00566 -0.00030 -0.00573 2.54393 R6 1.99690 0.02172 0.04540 -0.00422 0.04118 2.03809 R7 2.80940 0.00948 0.02661 -0.00282 0.02362 2.83301 R8 2.71168 -0.00077 0.00322 -0.00941 -0.00619 2.70548 R9 2.08073 0.00174 0.00637 -0.00322 0.00315 2.08388 R10 2.50182 0.03106 0.04349 0.00673 0.05021 2.55203 R11 2.71405 0.02224 0.04681 0.00149 0.04896 2.76301 R12 2.72961 0.02876 0.05401 0.00746 0.06148 2.79108 R13 2.53913 -0.00206 -0.00177 -0.00578 -0.00709 2.53204 R14 1.99699 0.02177 0.04491 -0.00238 0.04252 2.03952 R15 1.83996 -0.00198 -0.00497 0.00068 -0.00429 1.83567 R16 2.72993 0.03252 0.05789 0.01025 0.06814 2.79807 R17 2.54431 -0.00151 -0.00558 -0.00308 -0.00866 2.53566 R18 1.99837 0.02101 0.04497 -0.00536 0.03961 2.03797 R19 2.46318 0.04422 0.05111 0.01061 0.06171 2.52490 R20 2.32272 -0.00603 -0.00547 -0.01489 -0.02036 2.30235 R21 2.45794 0.04311 0.05005 0.00839 0.05844 2.51638 R22 2.32013 -0.00562 -0.00751 -0.01274 -0.02025 2.29988 R23 1.99209 0.02269 0.04710 -0.00547 0.04163 2.03371 R24 1.99060 0.02163 0.04428 -0.00361 0.04067 2.03127 R25 1.78262 0.03066 0.04212 0.00335 0.04548 1.82810 R26 1.78342 0.03014 0.04180 0.00328 0.04509 1.82850 A1 2.01473 0.00361 0.01367 -0.00846 0.00270 2.01743 A2 1.94062 0.00129 0.00667 0.00401 0.01112 1.95174 A3 1.86407 0.00015 0.01495 0.00530 0.02076 1.88483 A4 1.88287 -0.00518 -0.03781 0.00285 -0.03402 1.84886 A5 1.84973 -0.00082 -0.00277 0.00886 0.00598 1.85571 A6 1.90780 0.00092 0.00695 -0.01312 -0.00717 1.90063 A7 2.15351 -0.00389 -0.01568 -0.00712 -0.02437 2.12914 A8 2.04022 0.00323 0.01289 0.00570 0.01912 2.05934 A9 2.08887 0.00066 0.00250 0.00079 0.00382 2.09269 A10 1.99996 0.00069 -0.00629 0.00118 -0.00725 1.99271 A11 1.93656 -0.00058 -0.00509 0.00672 0.00263 1.93919 A12 1.88894 -0.00241 -0.02254 0.00199 -0.02021 1.86874 A13 1.87099 -0.00011 0.00741 0.00028 0.00807 1.87906 A14 1.87691 0.00136 0.01277 -0.00755 0.00551 1.88242 A15 1.88681 0.00119 0.01656 -0.00339 0.01255 1.89936 A16 2.22132 -0.02424 -0.08863 -0.03926 -0.12789 2.09344 A17 2.09120 0.00286 0.01053 0.00735 0.01748 2.10867 A18 2.07598 -0.00375 -0.01299 -0.00399 -0.01679 2.05919 A19 2.11595 0.00089 0.00243 -0.00340 -0.00080 2.11515 A20 2.14677 0.00094 0.00672 -0.00564 -0.00019 2.14657 A21 2.04220 -0.00288 -0.01666 -0.00209 -0.01855 2.02365 A22 2.09344 0.00193 0.00944 0.00710 0.01667 2.11011 A23 1.86564 0.00056 0.00474 -0.00666 -0.00192 1.86372 A24 1.99981 -0.00488 -0.02056 -0.00531 -0.02588 1.97393 A25 2.18467 0.00759 0.02246 0.01397 0.03641 2.22108 A26 2.09870 -0.00270 -0.00190 -0.00866 -0.01057 2.08813 A27 2.13822 -0.00440 -0.01569 -0.00404 -0.01992 2.11830 A28 2.08043 -0.00061 -0.00877 -0.00463 -0.01339 2.06704 A29 2.06414 0.00501 0.02426 0.00860 0.03290 2.09704 A30 2.02911 -0.01514 -0.05808 0.00962 -0.04849 1.98062 A31 2.16606 -0.00038 0.01606 0.00328 0.01931 2.18537 A32 2.08801 0.01552 0.04202 -0.01292 0.02907 2.11708 A33 2.03590 -0.01467 -0.05155 0.00668 -0.04492 1.99098 A34 2.15491 -0.00337 0.00446 0.00387 0.00827 2.16318 A35 2.09237 0.01804 0.04715 -0.01058 0.03652 2.12889 A36 2.12764 0.00083 -0.00221 0.01486 0.01264 2.14028 A37 2.11175 -0.00395 -0.01472 -0.01586 -0.03058 2.08117 A38 2.04380 0.00312 0.01694 0.00100 0.01793 2.06173 A39 1.93598 -0.01325 -0.09848 0.01041 -0.08806 1.84792 A40 1.92464 -0.01278 -0.09590 0.01126 -0.08464 1.84000 D1 -0.17099 -0.00146 -0.03773 -0.06608 -0.10361 -0.27460 D2 3.00763 -0.00149 -0.02579 -0.04634 -0.07224 2.93539 D3 -2.32296 0.00167 -0.00282 -0.06667 -0.06887 -2.39183 D4 0.85565 0.00165 0.00912 -0.04693 -0.03750 0.81815 D5 1.88017 -0.00026 -0.02353 -0.05627 -0.07966 1.80051 D6 -1.22440 -0.00028 -0.01158 -0.03653 -0.04829 -1.27269 D7 0.22324 0.00143 0.04106 0.08753 0.12891 0.35215 D8 2.34498 0.00134 0.04227 0.09396 0.13628 2.48126 D9 -1.87072 0.00098 0.04543 0.09496 0.14066 -1.73006 D10 2.40541 0.00158 0.02942 0.08899 0.11845 2.52387 D11 -1.75603 0.00150 0.03063 0.09541 0.12582 -1.63021 D12 0.31145 0.00113 0.03379 0.09642 0.13021 0.44166 D13 -1.83593 -0.00029 0.01678 0.07968 0.09698 -1.73895 D14 0.28581 -0.00037 0.01799 0.08610 0.10435 0.39016 D15 2.35329 -0.00073 0.02115 0.08711 0.10874 2.46203 D16 -1.21072 -0.00064 -0.02489 -0.03002 -0.05584 -1.26656 D17 2.84677 -0.00237 -0.01904 -0.02409 -0.04219 2.80459 D18 0.84299 0.00090 0.00128 -0.02927 -0.02801 0.81498 D19 0.01939 0.00065 0.01284 0.01483 0.02706 0.04645 D20 -3.11057 0.00045 0.01635 0.01966 0.03526 -3.07531 D21 3.12297 0.00072 0.00068 -0.00534 -0.00459 3.11838 D22 -0.00699 0.00052 0.00419 -0.00051 0.00360 -0.00339 D23 -0.14912 -0.00014 -0.02440 -0.06632 -0.08977 -0.23889 D24 3.03506 0.00001 -0.00251 -0.04933 -0.05182 2.98323 D25 -2.30636 0.00022 -0.01921 -0.07600 -0.09432 -2.40068 D26 0.87782 0.00037 0.00268 -0.05901 -0.05638 0.82145 D27 1.95152 -0.00179 -0.04785 -0.06844 -0.11595 1.83557 D28 -1.14749 -0.00164 -0.02596 -0.05145 -0.07800 -1.22549 D29 1.07999 -0.00013 0.02684 0.04831 0.07589 1.15589 D30 -3.00752 0.00028 0.02077 0.05441 0.07415 -2.93337 D31 -0.98878 0.00241 0.04696 0.04406 0.09131 -0.89747 D32 2.95935 0.00126 0.01337 0.02717 0.04059 2.99994 D33 -0.18603 0.00107 0.00730 0.02588 0.03313 -0.15289 D34 0.07789 -0.00016 0.00598 0.01499 0.02005 0.09794 D35 -3.09452 -0.00035 -0.00474 0.01261 0.00765 -3.08687 D36 -3.07561 0.00002 0.00232 0.01005 0.01149 -3.06411 D37 0.03516 -0.00017 -0.00840 0.00767 -0.00091 0.03426 D38 2.76929 0.00186 0.03238 0.04490 0.07742 2.84671 D39 -0.37042 0.00198 0.03149 0.05990 0.09151 -0.27892 D40 -0.36050 0.00163 0.03592 0.04972 0.08552 -0.27498 D41 2.78297 0.00175 0.03503 0.06472 0.09961 2.88258 D42 -0.00352 -0.00022 0.00113 0.01478 0.01589 0.01237 D43 -3.11456 0.00006 0.01201 0.01735 0.02930 -3.08527 D44 3.09429 -0.00049 -0.02152 -0.00292 -0.02472 3.06956 D45 -0.01676 -0.00021 -0.01063 -0.00035 -0.01131 -0.02807 D46 -0.12121 0.00025 0.00826 -0.00210 0.00630 -0.11491 D47 3.02186 0.00034 -0.00094 0.02323 0.02244 3.04430 D48 3.02397 0.00041 0.01409 -0.00093 0.01301 3.03698 D49 -0.11615 0.00050 0.00489 0.02441 0.02915 -0.08700 D50 0.01184 0.00054 0.01214 0.00451 0.01675 0.02860 D51 -3.12980 0.00039 0.01408 -0.00149 0.01270 -3.11710 D52 -3.13373 0.00033 0.00579 0.00316 0.00884 -3.12489 D53 0.00781 0.00018 0.00774 -0.00284 0.00479 0.01260 D54 -3.13409 -0.00039 -0.00838 0.00342 -0.00494 -3.13903 D55 0.00571 -0.00052 -0.00757 -0.01084 -0.01842 -0.01271 D56 -3.12499 -0.00020 -0.00744 0.00812 0.00066 -3.12433 D57 0.01518 -0.00030 0.00109 -0.01624 -0.01515 0.00003 Item Value Threshold Converged? Maximum Force 0.044218 0.002500 NO RMS Force 0.010808 0.001667 NO Maximum Displacement 0.420683 0.010000 NO RMS Displacement 0.120665 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503892 0.000000 3 C 1.547819 2.582301 0.000000 4 O 1.423712 2.425028 2.373280 0.000000 5 C 2.493799 1.346188 2.917347 3.577967 0.000000 6 C 2.558067 2.851538 1.499165 3.648703 2.443926 7 O 2.457938 3.720936 1.431680 3.146152 4.103025 8 C 2.402134 3.065796 3.638129 1.350478 4.383432 9 C 2.892660 2.442704 2.496053 4.080891 1.462124 10 C 3.832830 2.420643 4.391812 4.773829 1.476978 11 C 3.699182 4.309678 4.701200 2.363282 5.566831 12 C 2.883607 3.283068 4.318084 2.412128 4.613799 13 O 4.826287 3.560592 5.086439 5.904684 2.353571 14 O 4.336972 2.833954 5.180610 5.026984 2.396047 15 O 3.961536 4.616046 4.602938 2.557707 5.708705 16 O 4.762853 5.280497 5.855027 3.506455 6.573326 17 H 1.104095 2.122859 2.139028 2.065002 3.081615 18 H 2.224267 1.078509 3.554345 2.716898 2.103089 19 H 2.147994 3.124176 1.102741 2.343976 3.489853 20 H 3.525549 3.930604 2.197308 4.512386 3.431156 21 H 2.649193 4.094516 1.948453 2.901526 4.714613 22 H 3.968790 3.395465 3.474306 5.147695 2.191437 23 H 2.651950 2.917098 4.104630 2.745007 4.147368 24 H 3.954791 4.258665 5.376997 3.355178 5.576945 25 H 5.615969 4.251104 5.992955 6.617601 3.164629 26 H 4.925300 5.532562 5.548022 3.517532 6.618386 6 7 8 9 10 6 C 0.000000 7 O 2.366354 0.000000 8 C 4.881617 4.220255 0.000000 9 C 1.339899 3.532524 5.159236 0.000000 10 C 3.786851 5.565710 5.353741 2.560461 0.000000 11 C 5.990206 5.277592 1.480677 6.323294 6.456395 12 C 5.430898 4.749139 1.341811 5.546295 5.411405 13 O 4.125793 6.154203 6.591479 2.787394 1.336118 14 O 4.818255 6.390169 5.339381 3.685982 1.218353 15 O 5.848177 5.278554 2.360975 6.280630 6.657477 16 O 7.149065 6.341346 2.384513 7.431037 7.344763 17 H 3.096694 2.433812 2.610147 3.454082 4.329657 18 H 3.929714 4.619091 2.878820 3.424960 2.603191 19 H 2.115963 2.069934 3.687281 3.093676 4.896945 20 H 1.079267 2.605173 5.791799 2.108422 4.664331 21 H 3.193934 0.971394 3.846443 4.329741 6.178666 22 H 2.099998 4.386882 6.219401 1.078448 2.758794 23 H 5.044000 4.465093 2.125065 5.066937 4.920088 24 H 6.504015 5.755026 2.089263 6.584441 6.236513 25 H 5.081273 7.084691 7.191553 3.742597 1.851568 26 H 6.787004 6.180768 3.166744 7.213765 7.498479 11 12 13 14 15 11 C 0.000000 12 C 2.440910 0.000000 13 O 7.730323 6.636548 0.000000 14 O 6.312352 5.291024 2.227331 0.000000 15 O 1.331610 3.589015 7.873698 6.606362 0.000000 16 O 1.217043 2.829717 8.651507 7.058811 2.229540 17 H 4.037956 2.642501 5.252104 4.820434 4.559406 18 H 4.045307 2.843680 3.889009 2.529079 4.552096 19 H 4.441052 4.650033 5.640367 5.597654 4.042732 20 H 6.829723 6.393773 4.782772 5.757798 6.575839 21 H 4.747240 4.459721 6.897336 6.884103 4.747261 22 H 7.364642 6.572827 2.455356 3.960091 7.277443 23 H 3.443228 1.076194 6.053014 4.902020 4.480876 24 H 2.622550 1.074904 7.486040 5.958073 3.927546 25 H 8.279252 7.163382 0.967388 2.236510 8.458331 26 H 1.842501 4.273539 8.729564 7.363551 0.967603 16 17 18 19 20 16 O 0.000000 17 H 4.947512 0.000000 18 H 4.844506 2.636288 0.000000 19 H 5.644325 2.955021 4.002943 0.000000 20 H 8.007543 3.978922 5.008606 2.586057 0.000000 21 H 5.758808 2.579604 4.863281 2.240615 3.467878 22 H 8.470190 4.476983 4.285474 4.000453 2.435992 23 H 3.905792 2.119960 2.549373 4.677279 6.015289 24 H 2.513745 3.683609 3.661823 5.653328 7.467222 25 H 9.130589 6.027876 4.381108 6.514200 5.739912 26 H 2.235685 5.492218 5.390105 4.933817 7.486662 21 22 23 24 25 21 H 0.000000 22 H 5.247186 0.000000 23 H 4.350229 6.047659 0.000000 24 H 5.389108 7.596199 1.845093 0.000000 25 H 7.802008 3.384335 6.593163 7.932191 0.000000 26 H 5.595002 8.193783 5.244004 4.413148 9.273065 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115212 0.719576 0.443217 2 6 0 -0.816053 -0.449974 0.280148 3 6 0 -0.374418 2.054408 -0.168527 4 8 0 1.389447 0.466835 -0.139365 5 6 0 -2.106649 -0.290842 -0.068079 6 6 0 -1.854197 2.117173 -0.400500 7 8 0 -0.017585 3.164088 0.662730 8 6 0 2.244181 -0.392891 0.455691 9 6 0 -2.645424 1.036580 -0.360448 10 6 0 -2.963664 -1.492628 -0.120046 11 6 0 3.437742 -0.689419 -0.368863 12 6 0 2.116517 -0.958245 1.665871 13 8 0 -4.270616 -1.214989 -0.118053 14 8 0 -2.560822 -2.642169 -0.145713 15 8 0 3.392706 -0.172720 -1.595313 16 8 0 4.378673 -1.359704 0.013969 17 1 0 0.246215 0.903116 1.524039 18 1 0 -0.439446 -1.433277 0.513520 19 1 0 0.125904 2.165830 -1.144899 20 1 0 -2.247604 3.082074 -0.681597 21 1 0 0.951808 3.224796 0.648654 22 1 0 -3.696337 1.126060 -0.585453 23 1 0 1.262656 -0.788401 2.298538 24 1 0 2.891244 -1.611264 2.024735 25 1 0 -4.722776 -2.069546 -0.151578 26 1 0 4.214427 -0.452538 -2.022784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7775400 0.3061957 0.2433869 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1086.5487075896 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.364563294 A.U. after 13 cycles Convg = 0.9444D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017177757 RMS 0.003342839 Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00599 0.01286 0.01747 0.01832 0.01962 Eigenvalues --- 0.02260 0.02359 0.02465 0.02510 0.02523 Eigenvalues --- 0.02654 0.02756 0.02757 0.02822 0.02915 Eigenvalues --- 0.03000 0.03466 0.03956 0.03989 0.04385 Eigenvalues --- 0.04479 0.05555 0.06049 0.08063 0.08399 Eigenvalues --- 0.14697 0.15699 0.15949 0.15978 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16952 0.17548 Eigenvalues --- 0.20565 0.21546 0.23020 0.24059 0.24995 Eigenvalues --- 0.24998 0.24999 0.25000 0.25131 0.25624 Eigenvalues --- 0.25771 0.27116 0.34283 0.34468 0.35214 Eigenvalues --- 0.36765 0.40823 0.44636 0.48067 0.48309 Eigenvalues --- 0.48452 0.48780 0.49284 0.50380 0.51217 Eigenvalues --- 0.51441 0.52241 0.54433 0.54971 0.55595 Eigenvalues --- 0.69954 0.76329 0.77785 0.85906 0.92149 Eigenvalues --- 0.93141 1.005031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.869 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.38941 -0.38941 Cosine: 0.869 > 0.500 Length: 1.151 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.13290895 RMS(Int)= 0.00486604 Iteration 2 RMS(Cart)= 0.00813181 RMS(Int)= 0.00083415 Iteration 3 RMS(Cart)= 0.00002171 RMS(Int)= 0.00083403 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083403 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84194 0.00118 0.00706 -0.00293 0.00357 2.84551 R2 2.92495 -0.00115 -0.00490 -0.00704 -0.01314 2.91181 R3 2.69043 0.00948 0.02032 0.01330 0.03361 2.72404 R4 2.08644 -0.00074 0.00003 -0.00415 -0.00412 2.08232 R5 2.54393 -0.00003 -0.00223 0.00100 -0.00067 2.54325 R6 2.03809 0.00473 0.01604 0.00030 0.01633 2.05442 R7 2.83301 0.00242 0.00920 0.00108 0.00984 2.84285 R8 2.70548 -0.00149 -0.00241 -0.00446 -0.00687 2.69861 R9 2.08388 0.00074 0.00123 0.00151 0.00274 2.08662 R10 2.55203 0.01145 0.01955 0.00927 0.02882 2.58086 R11 2.76301 0.00495 0.01907 0.00242 0.02265 2.78566 R12 2.79108 0.00837 0.02394 0.00653 0.03047 2.82155 R13 2.53204 -0.00047 -0.00276 0.00028 -0.00181 2.53023 R14 2.03952 0.00489 0.01656 0.00076 0.01732 2.05684 R15 1.83567 -0.00008 -0.00167 0.00080 -0.00087 1.83480 R16 2.79807 0.01082 0.02653 0.01073 0.03727 2.83534 R17 2.53566 0.00017 -0.00337 0.00056 -0.00281 2.53285 R18 2.03797 0.00428 0.01542 -0.00054 0.01488 2.05286 R19 2.52490 0.01718 0.02403 0.01226 0.03629 2.56119 R20 2.30235 -0.00125 -0.00793 -0.00122 -0.00915 2.29321 R21 2.51638 0.01584 0.02276 0.01037 0.03312 2.54950 R22 2.29988 -0.00058 -0.00789 -0.00053 -0.00842 2.29146 R23 2.03371 0.00449 0.01621 -0.00100 0.01521 2.04892 R24 2.03127 0.00496 0.01584 0.00095 0.01679 2.04806 R25 1.82810 0.00774 0.01771 0.00232 0.02003 1.84813 R26 1.82850 0.00765 0.01756 0.00239 0.01995 1.84846 A1 2.01743 0.00045 0.00105 -0.01086 -0.01389 2.00354 A2 1.95174 0.00015 0.00433 0.00457 0.00973 1.96147 A3 1.88483 0.00081 0.00808 0.00964 0.01886 1.90369 A4 1.84886 -0.00096 -0.01325 -0.00121 -0.01265 1.83620 A5 1.85571 -0.00042 0.00233 0.00076 0.00374 1.85945 A6 1.90063 -0.00010 -0.00279 -0.00314 -0.00673 1.89390 A7 2.12914 -0.00062 -0.00949 -0.00555 -0.01764 2.11150 A8 2.05934 0.00092 0.00745 0.00518 0.01362 2.07295 A9 2.09269 -0.00029 0.00149 -0.00074 0.00179 2.09448 A10 1.99271 0.00043 -0.00282 -0.00758 -0.01443 1.97828 A11 1.93919 -0.00140 0.00102 -0.00954 -0.00679 1.93239 A12 1.86874 -0.00020 -0.00787 0.00575 -0.00150 1.86723 A13 1.87906 0.00077 0.00314 0.01205 0.01635 1.89542 A14 1.88242 0.00005 0.00215 -0.00298 0.00017 1.88259 A15 1.89936 0.00040 0.00489 0.00268 0.00686 1.90622 A16 2.09344 0.00163 -0.04980 0.03453 -0.01527 2.07817 A17 2.10867 0.00069 0.00681 -0.00037 0.00561 2.11429 A18 2.05919 -0.00096 -0.00654 -0.00053 -0.00666 2.05253 A19 2.11515 0.00027 -0.00031 0.00083 0.00090 2.11605 A20 2.14657 0.00018 -0.00007 -0.00577 -0.00826 2.13831 A21 2.02365 -0.00081 -0.00722 0.00036 -0.00594 2.01771 A22 2.11011 0.00064 0.00649 0.00447 0.01188 2.12199 A23 1.86372 0.00052 -0.00075 0.00336 0.00261 1.86633 A24 1.97393 -0.00138 -0.01008 -0.00276 -0.01284 1.96109 A25 2.22108 0.00413 0.01418 0.01437 0.02855 2.24962 A26 2.08813 -0.00275 -0.00412 -0.01159 -0.01571 2.07242 A27 2.11830 -0.00142 -0.00776 -0.00465 -0.01309 2.10521 A28 2.06704 -0.00017 -0.00521 -0.00083 -0.00574 2.06130 A29 2.09704 0.00160 0.01281 0.00542 0.01857 2.11560 A30 1.98062 -0.00337 -0.01888 -0.00104 -0.02000 1.96062 A31 2.18537 -0.00128 0.00752 -0.00398 0.00346 2.18883 A32 2.11708 0.00466 0.01132 0.00540 0.01664 2.13372 A33 1.99098 -0.00394 -0.01749 -0.00416 -0.02191 1.96907 A34 2.16318 -0.00118 0.00322 0.00002 0.00298 2.16616 A35 2.12889 0.00514 0.01422 0.00487 0.01884 2.14773 A36 2.14028 0.00181 0.00492 0.01415 0.01906 2.15934 A37 2.08117 -0.00206 -0.01191 -0.01082 -0.02273 2.05843 A38 2.06173 0.00025 0.00698 -0.00336 0.00362 2.06535 A39 1.84792 0.00055 -0.03429 0.02551 -0.00879 1.83913 A40 1.84000 0.00053 -0.03296 0.02455 -0.00841 1.83159 D1 -0.27460 -0.00073 -0.04035 -0.08228 -0.12174 -0.39634 D2 2.93539 -0.00082 -0.02813 -0.06352 -0.09117 2.84422 D3 -2.39183 0.00009 -0.02682 -0.07608 -0.10205 -2.49389 D4 0.81815 0.00000 -0.01460 -0.05732 -0.07149 0.74667 D5 1.80051 -0.00040 -0.03102 -0.08121 -0.11224 1.68827 D6 -1.27269 -0.00049 -0.01880 -0.06245 -0.08167 -1.35436 D7 0.35215 0.00110 0.05020 0.11447 0.16444 0.51659 D8 2.48126 0.00135 0.05307 0.11745 0.17024 2.65150 D9 -1.73006 0.00092 0.05478 0.11883 0.17382 -1.55624 D10 2.52387 0.00086 0.04613 0.11215 0.15822 2.68209 D11 -1.63021 0.00111 0.04900 0.11512 0.16402 -1.46619 D12 0.44166 0.00068 0.05071 0.11651 0.16760 0.60926 D13 -1.73895 0.00011 0.03777 0.10837 0.14645 -1.59250 D14 0.39016 0.00036 0.04064 0.11134 0.15225 0.54241 D15 2.46203 -0.00007 0.04234 0.11273 0.15583 2.61786 D16 -1.26656 -0.00072 -0.02174 -0.02168 -0.04503 -1.31159 D17 2.80459 -0.00070 -0.01643 -0.01012 -0.02489 2.77969 D18 0.81498 0.00031 -0.01091 -0.00894 -0.01989 0.79508 D19 0.04645 0.00009 0.01054 0.00989 0.02003 0.06649 D20 -3.07531 0.00000 0.01373 0.01393 0.02703 -3.04828 D21 3.11838 0.00023 -0.00179 -0.00900 -0.01047 3.10791 D22 -0.00339 0.00014 0.00140 -0.00496 -0.00347 -0.00686 D23 -0.23889 -0.00078 -0.03496 -0.08620 -0.12011 -0.35900 D24 2.98323 -0.00093 -0.02018 -0.07321 -0.09306 2.89017 D25 -2.40068 0.00015 -0.03673 -0.07777 -0.11365 -2.51432 D26 0.82145 0.00001 -0.02195 -0.06478 -0.08660 0.73485 D27 1.83557 -0.00074 -0.04515 -0.08569 -0.13062 1.70495 D28 -1.22549 -0.00089 -0.03038 -0.07270 -0.10357 -1.32906 D29 1.15589 0.00003 0.02955 0.02211 0.05316 1.20904 D30 -2.93337 0.00017 0.02887 0.01463 0.04180 -2.89156 D31 -0.89747 0.00086 0.03556 0.01904 0.05480 -0.84267 D32 2.99994 0.00126 0.01581 0.03843 0.05426 3.05419 D33 -0.15289 0.00126 0.01290 0.04097 0.05385 -0.09904 D34 0.09794 0.00003 0.00781 0.02783 0.03484 0.13278 D35 -3.08687 0.00025 0.00298 0.02641 0.02905 -3.05783 D36 -3.06411 0.00011 0.00448 0.02365 0.02750 -3.03661 D37 0.03426 0.00033 -0.00035 0.02223 0.02171 0.05596 D38 2.84671 0.00162 0.03015 0.06310 0.09336 2.94007 D39 -0.27892 0.00105 0.03563 0.03560 0.07139 -0.20753 D40 -0.27498 0.00152 0.03330 0.06717 0.10031 -0.17467 D41 2.88258 0.00095 0.03879 0.03966 0.07834 2.96092 D42 0.01237 0.00025 0.00619 0.01489 0.02098 0.03335 D43 -3.08527 0.00006 0.01141 0.01649 0.02758 -3.05768 D44 3.06956 0.00033 -0.00963 0.00106 -0.00852 3.06104 D45 -0.02807 0.00015 -0.00441 0.00266 -0.00192 -0.02999 D46 -0.11491 0.00080 0.00245 0.03557 0.03801 -0.07690 D47 3.04430 -0.00019 0.00874 -0.01055 -0.00173 3.04257 D48 3.03698 0.00076 0.00507 0.03307 0.03805 3.07503 D49 -0.08700 -0.00023 0.01135 -0.01305 -0.00169 -0.08869 D50 0.02860 0.00021 0.00652 0.00461 0.01116 0.03976 D51 -3.11710 0.00005 0.00495 -0.00155 0.00342 -3.11368 D52 -3.12489 0.00022 0.00344 0.00736 0.01078 -3.11411 D53 0.01260 0.00005 0.00187 0.00119 0.00304 0.01564 D54 -3.13903 -0.00026 -0.00192 -0.01035 -0.01232 3.13183 D55 -0.01271 0.00023 -0.00717 0.01585 0.00873 -0.00398 D56 -3.12433 -0.00052 0.00026 -0.02329 -0.02312 3.13573 D57 0.00003 0.00037 -0.00590 0.02177 0.01596 0.01599 Item Value Threshold Converged? Maximum Force 0.017178 0.002500 NO RMS Force 0.003343 0.001667 NO Maximum Displacement 0.615002 0.010000 NO RMS Displacement 0.133914 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505779 0.000000 3 C 1.540863 2.566638 0.000000 4 O 1.441499 2.449173 2.370108 0.000000 5 C 2.482924 1.345832 2.898730 3.620701 0.000000 6 C 2.544534 2.856146 1.504371 3.689529 2.444662 7 O 2.443449 3.747496 1.428045 3.034405 4.141276 8 C 2.419967 3.112201 3.640330 1.365730 4.439041 9 C 2.884620 2.456854 2.494271 4.140481 1.474110 10 C 3.837988 2.429532 4.386387 4.829409 1.493100 11 C 3.734882 4.390874 4.710960 2.382360 5.682670 12 C 2.917962 3.341424 4.341343 2.441390 4.653205 13 O 4.835766 3.584656 5.076378 5.962566 2.367343 14 O 4.341645 2.836069 5.168896 5.083403 2.408672 15 O 3.975156 4.689118 4.577086 2.545138 5.840277 16 O 4.795170 5.366475 5.859189 3.523771 6.689678 17 H 1.101914 2.136821 2.134275 2.073839 3.040415 18 H 2.241677 1.087153 3.545504 2.732432 2.111043 19 H 2.141847 3.027576 1.104190 2.380182 3.384214 20 H 3.512691 3.944405 2.205254 4.551568 3.447951 21 H 2.661124 4.114533 1.946714 2.765437 4.737215 22 H 3.966004 3.411322 3.488330 5.221303 2.204952 23 H 2.713838 2.970353 4.168970 2.804663 4.155853 24 H 3.996059 4.341062 5.400422 3.376655 5.646802 25 H 5.637064 4.283213 5.991795 6.687375 3.187859 26 H 4.950217 5.624917 5.527972 3.516538 6.775523 6 7 8 9 10 6 C 0.000000 7 O 2.381776 0.000000 8 C 4.910950 4.109352 0.000000 9 C 1.338940 3.572280 5.214301 0.000000 10 C 3.804032 5.628972 5.430777 2.585610 0.000000 11 C 6.066230 5.114763 1.500397 6.443737 6.606010 12 C 5.439203 4.715791 1.340324 5.569169 5.468629 13 O 4.120087 6.235118 6.674276 2.781351 1.355323 14 O 4.835402 6.433927 5.429114 3.712867 1.213513 15 O 5.933468 5.037345 2.375183 6.426273 6.832939 16 O 7.210376 6.173341 2.400459 7.541426 7.503909 17 H 3.015438 2.459961 2.607052 3.375896 4.313171 18 H 3.942859 4.653419 2.933782 3.447399 2.609342 19 H 2.121681 2.072834 3.743792 3.043814 4.785121 20 H 1.088433 2.594247 5.815311 2.122238 4.700471 21 H 3.203270 0.970935 3.733109 4.356228 6.220600 22 H 2.116716 4.446185 6.284598 1.086324 2.779210 23 H 5.051415 4.538131 2.141397 5.062335 4.926132 24 H 6.522470 5.706846 2.081415 6.629109 6.334973 25 H 5.087906 7.175153 7.291748 3.750799 1.869816 26 H 6.885811 5.928412 3.191606 7.382356 7.709414 11 12 13 14 15 11 C 0.000000 12 C 2.445740 0.000000 13 O 7.883386 6.707850 0.000000 14 O 6.484102 5.360312 2.250543 0.000000 15 O 1.349138 3.600381 8.046517 6.808161 0.000000 16 O 1.212589 2.831746 8.816553 7.250845 2.252825 17 H 4.045081 2.671689 5.240795 4.812674 4.540859 18 H 4.125371 2.935902 3.925253 2.521125 4.615807 19 H 4.515209 4.713439 5.513935 5.481085 4.076297 20 H 6.900170 6.391520 4.790178 5.794670 6.658697 21 H 4.533123 4.470568 6.955940 6.907305 4.400296 22 H 7.509653 6.590968 2.424137 3.985333 7.463686 23 H 3.465712 1.084241 6.080789 4.903495 4.511341 24 H 2.594473 1.083788 7.600883 6.078143 3.916533 25 H 8.455423 7.251898 0.977988 2.263757 8.657652 26 H 1.859438 4.294530 8.938989 7.608703 0.978161 16 17 18 19 20 16 O 0.000000 17 H 4.951835 0.000000 18 H 4.941906 2.697098 0.000000 19 H 5.717196 2.983738 3.902792 0.000000 20 H 8.059194 3.886965 5.031038 2.631796 0.000000 21 H 5.554466 2.700145 4.890431 2.227920 3.454090 22 H 8.603650 4.391351 4.307186 3.972041 2.472109 23 H 3.915710 2.196988 2.634739 4.765067 6.014421 24 H 2.478918 3.722629 3.784896 5.716595 7.470590 25 H 9.324905 6.033239 4.423085 6.390477 5.760046 26 H 2.263938 5.482933 5.475967 4.974311 7.581665 21 22 23 24 25 21 H 0.000000 22 H 5.290682 0.000000 23 H 4.498724 6.023509 0.000000 24 H 5.376471 7.638137 1.861629 0.000000 25 H 7.869289 3.369611 6.629365 8.070206 0.000000 26 H 5.230195 8.409312 5.282098 4.407265 9.514470 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101256 0.655270 0.414960 2 6 0 -0.854928 -0.484537 0.182747 3 6 0 -0.353176 2.008386 -0.165411 4 8 0 1.397825 0.411074 -0.165727 5 6 0 -2.159190 -0.256453 -0.058382 6 6 0 -1.848693 2.163273 -0.216134 7 8 0 0.191461 3.090747 0.590352 8 6 0 2.245806 -0.465439 0.448986 9 6 0 -2.682186 1.115823 -0.186182 10 6 0 -3.062093 -1.441554 -0.156614 11 6 0 3.499228 -0.697310 -0.342443 12 6 0 2.097865 -1.097414 1.621671 13 8 0 -4.371855 -1.093161 -0.149754 14 8 0 -2.699641 -2.596600 -0.240939 15 8 0 3.487864 -0.069230 -1.536412 16 8 0 4.438514 -1.356697 0.049120 17 1 0 0.226220 0.805196 1.499451 18 1 0 -0.494605 -1.502953 0.304798 19 1 0 0.027988 2.059758 -1.200452 20 1 0 -2.211334 3.175686 -0.384060 21 1 0 1.147179 3.102229 0.419514 22 1 0 -3.754480 1.246123 -0.301540 23 1 0 1.216247 -1.008243 2.246471 24 1 0 2.902556 -1.741644 1.956391 25 1 0 -4.864382 -1.934567 -0.226655 26 1 0 4.347932 -0.290923 -1.946209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8071428 0.2963339 0.2374252 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.5985189009 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.368490473 A.U. after 13 cycles Convg = 0.6658D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003377685 RMS 0.000880215 Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 6.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00401 0.01297 0.01751 0.01787 0.01967 Eigenvalues --- 0.02221 0.02294 0.02464 0.02508 0.02527 Eigenvalues --- 0.02658 0.02757 0.02761 0.02829 0.02931 Eigenvalues --- 0.03158 0.03406 0.03957 0.03989 0.04463 Eigenvalues --- 0.04561 0.05602 0.06089 0.07973 0.08340 Eigenvalues --- 0.14341 0.15865 0.15928 0.15948 0.15991 Eigenvalues --- 0.16000 0.16002 0.16079 0.16936 0.17208 Eigenvalues --- 0.20487 0.21313 0.23270 0.24610 0.24992 Eigenvalues --- 0.24999 0.25000 0.25047 0.25149 0.25588 Eigenvalues --- 0.26387 0.27242 0.34327 0.34463 0.35161 Eigenvalues --- 0.36747 0.40700 0.47698 0.48248 0.48439 Eigenvalues --- 0.48711 0.48845 0.49327 0.50564 0.51435 Eigenvalues --- 0.52177 0.52597 0.54468 0.54948 0.56015 Eigenvalues --- 0.73807 0.76344 0.77869 0.85051 0.92153 Eigenvalues --- 0.93143 1.007071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.668 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.26689 -0.26689 Cosine: 0.668 > 0.500 Length: 1.502 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.13202413 RMS(Int)= 0.00509159 Iteration 2 RMS(Cart)= 0.00857557 RMS(Int)= 0.00091832 Iteration 3 RMS(Cart)= 0.00002656 RMS(Int)= 0.00091819 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091819 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84551 -0.00115 0.00095 -0.00372 -0.00327 2.84225 R2 2.91181 -0.00137 -0.00351 -0.01138 -0.01618 2.89563 R3 2.72404 -0.00083 0.00897 0.00239 0.01136 2.73540 R4 2.08232 0.00023 -0.00110 0.00098 -0.00012 2.08219 R5 2.54325 0.00035 -0.00018 0.00129 0.00179 2.54504 R6 2.05442 -0.00120 0.00436 0.00078 0.00514 2.05956 R7 2.84285 -0.00012 0.00263 0.00085 0.00294 2.84579 R8 2.69861 -0.00188 -0.00183 -0.00616 -0.00799 2.69062 R9 2.08662 0.00035 0.00073 0.00184 0.00257 2.08919 R10 2.58086 -0.00332 0.00769 -0.00102 0.00668 2.58753 R11 2.78566 -0.00143 0.00604 0.00269 0.00995 2.79561 R12 2.82155 -0.00070 0.00813 0.00363 0.01177 2.83332 R13 2.53023 0.00028 -0.00048 0.00137 0.00150 2.53173 R14 2.05684 -0.00138 0.00462 0.00033 0.00495 2.06179 R15 1.83480 -0.00005 -0.00023 -0.00046 -0.00069 1.83411 R16 2.83534 0.00098 0.00995 0.00854 0.01849 2.85383 R17 2.53285 -0.00051 -0.00075 -0.00162 -0.00237 2.53048 R18 2.05286 -0.00171 0.00397 -0.00074 0.00324 2.05609 R19 2.56119 0.00206 0.00969 0.00812 0.01781 2.57899 R20 2.29321 0.00059 -0.00244 -0.00013 -0.00257 2.29064 R21 2.54950 0.00144 0.00884 0.00696 0.01580 2.56530 R22 2.29146 0.00059 -0.00225 -0.00016 -0.00241 2.28906 R23 2.04892 -0.00112 0.00406 0.00105 0.00511 2.05403 R24 2.04806 -0.00117 0.00448 0.00085 0.00533 2.05339 R25 1.84813 -0.00208 0.00535 0.00032 0.00566 1.85379 R26 1.84846 -0.00199 0.00532 0.00043 0.00576 1.85421 A1 2.00354 0.00019 -0.00371 -0.01136 -0.01943 1.98411 A2 1.96147 -0.00027 0.00260 0.00438 0.00799 1.96946 A3 1.90369 0.00001 0.00503 0.00137 0.00767 1.91136 A4 1.83620 -0.00011 -0.00338 -0.00196 -0.00335 1.83286 A5 1.85945 0.00041 0.00100 0.01117 0.01301 1.87246 A6 1.89390 -0.00021 -0.00180 -0.00311 -0.00563 1.88827 A7 2.11150 0.00022 -0.00471 -0.01053 -0.01781 2.09369 A8 2.07295 0.00000 0.00363 0.00680 0.01163 2.08458 A9 2.09448 -0.00019 0.00048 0.00343 0.00516 2.09964 A10 1.97828 -0.00030 -0.00385 -0.01673 -0.02499 1.95328 A11 1.93239 -0.00057 -0.00181 -0.00342 -0.00318 1.92921 A12 1.86723 0.00032 -0.00040 0.00500 0.00512 1.87236 A13 1.89542 0.00045 0.00436 0.01046 0.01610 1.91152 A14 1.88259 0.00008 0.00005 0.00014 0.00128 1.88388 A15 1.90622 0.00003 0.00183 0.00512 0.00618 1.91240 A16 2.07817 -0.00189 -0.00408 -0.01634 -0.02042 2.05775 A17 2.11429 -0.00052 0.00150 -0.00397 -0.00345 2.11084 A18 2.05253 0.00014 -0.00178 0.00059 -0.00069 2.05183 A19 2.11605 0.00038 0.00024 0.00340 0.00412 2.12017 A20 2.13831 -0.00026 -0.00220 -0.01001 -0.01491 2.12341 A21 2.01771 0.00033 -0.00158 0.00478 0.00441 2.02213 A22 2.12199 -0.00005 0.00317 0.00440 0.00886 2.13086 A23 1.86633 -0.00079 0.00070 -0.00575 -0.00506 1.86128 A24 1.96109 0.00192 -0.00343 0.00763 0.00420 1.96529 A25 2.24962 -0.00338 0.00762 -0.01366 -0.00605 2.24358 A26 2.07242 0.00146 -0.00419 0.00608 0.00188 2.07430 A27 2.10521 0.00026 -0.00349 -0.00259 -0.00707 2.09814 A28 2.06130 0.00002 -0.00153 0.00067 -0.00037 2.06093 A29 2.11560 -0.00028 0.00496 0.00189 0.00736 2.12296 A30 1.96062 0.00065 -0.00534 -0.00187 -0.00739 1.95323 A31 2.18883 -0.00038 0.00092 -0.00114 -0.00040 2.18842 A32 2.13372 -0.00026 0.00444 0.00322 0.00748 2.14120 A33 1.96907 0.00062 -0.00585 -0.00148 -0.00783 1.96125 A34 2.16616 -0.00002 0.00080 0.00020 0.00050 2.16666 A35 2.14773 -0.00058 0.00503 0.00257 0.00710 2.15483 A36 2.15934 -0.00034 0.00509 -0.00149 0.00359 2.16293 A37 2.05843 0.00036 -0.00607 0.00021 -0.00586 2.05257 A38 2.06535 -0.00001 0.00097 0.00135 0.00231 2.06766 A39 1.83913 0.00131 -0.00234 0.00370 0.00135 1.84048 A40 1.83159 0.00125 -0.00224 0.00345 0.00121 1.83280 D1 -0.39634 -0.00057 -0.03249 -0.08230 -0.11370 -0.51003 D2 2.84422 -0.00087 -0.02433 -0.07910 -0.10285 2.74136 D3 -2.49389 -0.00035 -0.02724 -0.07462 -0.10098 -2.59487 D4 0.74667 -0.00065 -0.01908 -0.07142 -0.09014 0.65653 D5 1.68827 0.00009 -0.02996 -0.07446 -0.10436 1.58391 D6 -1.35436 -0.00022 -0.02180 -0.07126 -0.09352 -1.44788 D7 0.51659 0.00089 0.04389 0.12200 0.16533 0.68191 D8 2.65150 0.00084 0.04543 0.12105 0.16612 2.81762 D9 -1.55624 0.00075 0.04639 0.12831 0.17489 -1.38135 D10 2.68209 0.00058 0.04223 0.11885 0.16080 2.84288 D11 -1.46619 0.00053 0.04377 0.11789 0.16159 -1.30460 D12 0.60926 0.00044 0.04473 0.12516 0.17035 0.77961 D13 -1.59250 0.00047 0.03908 0.11934 0.15859 -1.43391 D14 0.54241 0.00041 0.04063 0.11839 0.15938 0.70179 D15 2.61786 0.00032 0.04159 0.12566 0.16815 2.78600 D16 -1.31159 0.00008 -0.01202 -0.00931 -0.02306 -1.33465 D17 2.77969 0.00009 -0.00664 0.00353 -0.00143 2.77827 D18 0.79508 -0.00023 -0.00531 -0.00692 -0.01218 0.78291 D19 0.06649 -0.00015 0.00535 0.00061 0.00562 0.07211 D20 -3.04828 -0.00032 0.00721 -0.00023 0.00643 -3.04185 D21 3.10791 0.00017 -0.00279 -0.00245 -0.00497 3.10294 D22 -0.00686 0.00000 -0.00093 -0.00329 -0.00416 -0.01102 D23 -0.35900 -0.00074 -0.03205 -0.09103 -0.12182 -0.48082 D24 2.89017 -0.00096 -0.02484 -0.08269 -0.10684 2.78333 D25 -2.51432 -0.00014 -0.03033 -0.08284 -0.11226 -2.62658 D26 0.73485 -0.00036 -0.02311 -0.07450 -0.09728 0.63757 D27 1.70495 -0.00046 -0.03486 -0.09472 -0.12938 1.57558 D28 -1.32906 -0.00069 -0.02764 -0.08638 -0.11439 -1.44346 D29 1.20904 0.00003 0.01419 -0.00025 0.01553 1.22457 D30 -2.89156 -0.00042 0.01116 -0.01642 -0.00708 -2.89864 D31 -0.84267 -0.00004 0.01462 -0.00746 0.00738 -0.83529 D32 3.05419 0.00109 0.01448 0.04442 0.05891 3.11310 D33 -0.09904 0.00122 0.01437 0.04917 0.06353 -0.03550 D34 0.13278 0.00028 0.00930 0.03744 0.04595 0.17874 D35 -3.05783 0.00050 0.00775 0.03695 0.04439 -3.01344 D36 -3.03661 0.00044 0.00734 0.03826 0.04503 -2.99158 D37 0.05596 0.00066 0.00579 0.03777 0.04346 0.09943 D38 2.94007 0.00047 0.02492 0.03406 0.05910 2.99917 D39 -0.20753 0.00140 0.01905 0.07312 0.09225 -0.11527 D40 -0.17467 0.00031 0.02677 0.03334 0.06004 -0.11463 D41 2.96092 0.00125 0.02091 0.07240 0.09319 3.05411 D42 0.03335 0.00017 0.00560 0.01270 0.01832 0.05167 D43 -3.05768 -0.00006 0.00736 0.01323 0.02018 -3.03750 D44 3.06104 0.00044 -0.00227 0.00382 0.00200 3.06305 D45 -0.02999 0.00020 -0.00051 0.00435 0.00387 -0.02612 D46 -0.07690 -0.00045 0.01014 -0.01267 -0.00249 -0.07940 D47 3.04257 0.00114 -0.00046 0.05156 0.05108 3.09365 D48 3.07503 -0.00052 0.01015 -0.01674 -0.00657 3.06846 D49 -0.08869 0.00106 -0.00045 0.04749 0.04701 -0.04168 D50 0.03976 -0.00038 0.00298 -0.01523 -0.01225 0.02751 D51 -3.11368 -0.00021 0.00091 -0.00815 -0.00723 -3.12091 D52 -3.11411 -0.00024 0.00288 -0.01023 -0.00736 -3.12147 D53 0.01564 -0.00008 0.00081 -0.00315 -0.00235 0.01329 D54 3.13183 0.00056 -0.00329 0.02152 0.01827 -3.13309 D55 -0.00398 -0.00034 0.00233 -0.01611 -0.01382 -0.01780 D56 3.13573 0.00080 -0.00617 0.03166 0.02552 -3.12193 D57 0.01599 -0.00077 0.00426 -0.03176 -0.02753 -0.01154 Item Value Threshold Converged? Maximum Force 0.003378 0.002500 NO RMS Force 0.000880 0.001667 YES Maximum Displacement 0.619103 0.010000 NO RMS Displacement 0.132953 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504051 0.000000 3 C 1.532302 2.541932 0.000000 4 O 1.447513 2.459216 2.364846 0.000000 5 C 2.469644 1.346780 2.875461 3.646896 0.000000 6 C 2.517585 2.853545 1.505925 3.706468 2.445049 7 O 2.430192 3.755629 1.423816 2.923047 4.166210 8 C 2.413523 3.121037 3.630296 1.369263 4.449738 9 C 2.860252 2.459926 2.486114 4.170371 1.479373 10 C 3.834671 2.435245 4.363210 4.861131 1.499326 11 C 3.747951 4.438634 4.717132 2.396880 5.755788 12 C 2.890680 3.309370 4.317627 2.439914 4.592539 13 O 4.833782 3.598292 5.055912 5.996722 2.374386 14 O 4.337215 2.834686 5.141682 5.115459 2.412929 15 O 3.997153 4.752936 4.588468 2.555088 5.956143 16 O 4.800582 5.394887 5.865304 3.537357 6.736486 17 H 1.101850 2.140876 2.136648 2.074885 2.991182 18 H 2.249729 1.089872 3.517554 2.728169 2.117254 19 H 2.139273 2.922164 1.105551 2.442954 3.268723 20 H 3.481435 3.944305 2.211667 4.564984 3.455552 21 H 2.651914 4.090031 1.939292 2.624852 4.727068 22 H 3.939415 3.414579 3.486824 5.257030 2.210838 23 H 2.677986 2.902475 4.139846 2.804233 4.032400 24 H 3.972436 4.319443 5.379107 3.376898 5.596490 25 H 5.641012 4.300875 5.973824 6.728863 3.199421 26 H 4.974948 5.691698 5.544436 3.530482 6.899837 6 7 8 9 10 6 C 0.000000 7 O 2.393344 0.000000 8 C 4.895186 4.006606 0.000000 9 C 1.339736 3.601918 5.210670 0.000000 10 C 3.811266 5.665244 5.457200 2.598625 0.000000 11 C 6.101910 4.958372 1.510180 6.508757 6.702731 12 C 5.359596 4.672062 1.339071 5.480710 5.422399 13 O 4.121720 6.290274 6.699592 2.784852 1.364745 14 O 4.843431 6.452710 5.464245 3.727689 1.212152 15 O 6.019954 4.834828 2.384109 6.553640 6.971760 16 O 7.227586 6.036937 2.408572 7.579048 7.572543 17 H 2.919315 2.511484 2.584539 3.275156 4.286567 18 H 3.942716 4.658064 2.950698 3.455843 2.619349 19 H 2.124991 2.074645 3.811844 2.986456 4.644583 20 H 1.091053 2.585959 5.790271 2.130337 4.717840 21 H 3.209937 0.970571 3.629974 4.364544 6.212064 22 H 2.123187 4.484926 6.279666 1.088037 2.794859 23 H 4.928477 4.557345 2.144593 4.907674 4.811223 24 H 6.445308 5.650953 2.078996 6.545892 6.300677 25 H 5.094591 7.231774 7.328705 3.760161 1.881025 26 H 6.981631 5.722757 3.205528 7.521415 7.860453 11 12 13 14 15 11 C 0.000000 12 C 2.454627 0.000000 13 O 7.980891 6.658040 0.000000 14 O 6.596445 5.322389 2.262381 0.000000 15 O 1.357498 3.610128 8.191820 6.960216 0.000000 16 O 1.211316 2.841562 8.886267 7.334709 2.263505 17 H 4.025068 2.639494 5.208307 4.791229 4.528659 18 H 4.167403 2.940960 3.949343 2.518466 4.652243 19 H 4.629354 4.747258 5.369880 5.342204 4.204654 20 H 6.928226 6.297836 4.800417 5.814347 6.746642 21 H 4.339467 4.469676 6.967227 6.878800 4.109169 22 H 7.586597 6.483205 2.423876 4.005535 7.619926 23 H 3.478643 1.086944 5.962825 4.792247 4.523848 24 H 2.596310 1.086608 7.560545 6.055617 3.924035 25 H 8.570087 7.212198 0.980985 2.281928 8.820809 26 H 1.869644 4.310987 9.099157 7.775433 0.981206 16 17 18 19 20 16 O 0.000000 17 H 4.927796 0.000000 18 H 4.967878 2.744999 0.000000 19 H 5.832910 3.015153 3.780945 0.000000 20 H 8.068870 3.772730 5.033506 2.683473 0.000000 21 H 5.404211 2.810125 4.854765 2.223464 3.458598 22 H 8.647843 4.272136 4.316855 3.928318 2.490174 23 H 3.928187 2.176812 2.623131 4.764928 5.877311 24 H 2.481630 3.685942 3.800720 5.764093 7.375575 25 H 9.411344 6.009631 4.451228 6.244448 5.776005 26 H 2.280445 5.472650 5.513800 5.111955 7.681848 21 22 23 24 25 21 H 0.000000 22 H 5.309838 0.000000 23 H 4.579459 5.836187 0.000000 24 H 5.364329 7.532894 1.867657 0.000000 25 H 7.879471 3.376327 6.518034 8.041482 0.000000 26 H 4.938232 8.582348 5.300805 4.421781 9.695130 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093139 0.617507 0.373215 2 6 0 -0.873574 -0.497413 0.082372 3 6 0 -0.348106 1.975420 -0.182953 4 8 0 1.404079 0.387283 -0.195757 5 6 0 -2.187063 -0.231158 -0.050562 6 6 0 -1.831681 2.187880 -0.035722 7 8 0 0.350681 3.032201 0.466787 8 6 0 2.227613 -0.507420 0.433672 9 6 0 -2.689737 1.159444 -0.004868 10 6 0 -3.118345 -1.395439 -0.209124 11 6 0 3.546208 -0.684667 -0.280845 12 6 0 2.004133 -1.198959 1.558368 13 8 0 -4.426976 -1.011934 -0.154920 14 8 0 -2.780143 -2.551950 -0.341090 15 8 0 3.597803 0.005275 -1.448800 16 8 0 4.447065 -1.388610 0.119414 17 1 0 0.206455 0.731390 1.463290 18 1 0 -0.518727 -1.527900 0.083167 19 1 0 -0.108688 1.981696 -1.262250 20 1 0 -2.170324 3.224258 -0.076196 21 1 0 1.271548 2.983986 0.163988 22 1 0 -3.766586 1.314737 0.005280 23 1 0 1.079813 -1.148467 2.128043 24 1 0 2.796402 -1.852339 1.913503 25 1 0 -4.945914 -1.837831 -0.259458 26 1 0 4.480425 -0.198806 -1.825755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8344678 0.2921209 0.2345687 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.2252873297 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.369835117 A.U. after 13 cycles Convg = 0.6462D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005182150 RMS 0.001559312 Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 6.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00246 0.01312 0.01702 0.01764 0.01969 Eigenvalues --- 0.02229 0.02280 0.02464 0.02506 0.02522 Eigenvalues --- 0.02659 0.02757 0.02759 0.02827 0.02944 Eigenvalues --- 0.03361 0.03956 0.03989 0.04116 0.04573 Eigenvalues --- 0.04709 0.05655 0.06188 0.07842 0.08249 Eigenvalues --- 0.13944 0.15821 0.15919 0.15975 0.15990 Eigenvalues --- 0.16000 0.16025 0.16041 0.16785 0.16938 Eigenvalues --- 0.20333 0.21021 0.23273 0.24745 0.24988 Eigenvalues --- 0.24995 0.24996 0.25027 0.25138 0.25393 Eigenvalues --- 0.27190 0.28477 0.34321 0.34456 0.35158 Eigenvalues --- 0.36583 0.40757 0.47783 0.48300 0.48443 Eigenvalues --- 0.48769 0.49290 0.49990 0.51011 0.51437 Eigenvalues --- 0.52084 0.53535 0.54620 0.55108 0.56394 Eigenvalues --- 0.75154 0.76354 0.77870 0.85792 0.92152 Eigenvalues --- 0.93158 1.020601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.831 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.12066 -0.12066 Cosine: 0.831 > 0.500 Length: 1.205 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.11753872 RMS(Int)= 0.00374146 Iteration 2 RMS(Cart)= 0.00651383 RMS(Int)= 0.00059104 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00059098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84225 -0.00023 -0.00039 -0.00126 -0.00196 2.84029 R2 2.89563 -0.00036 -0.00195 -0.00984 -0.01260 2.88303 R3 2.73540 -0.00402 0.00137 -0.00351 -0.00214 2.73326 R4 2.08219 0.00019 -0.00001 0.00123 0.00121 2.08341 R5 2.54504 0.00016 0.00022 0.00178 0.00243 2.54748 R6 2.05956 -0.00320 0.00062 -0.00309 -0.00247 2.05709 R7 2.84579 -0.00015 0.00035 0.00141 0.00143 2.84721 R8 2.69062 -0.00144 -0.00096 -0.00698 -0.00795 2.68268 R9 2.08919 0.00019 0.00031 0.00216 0.00247 2.09166 R10 2.58753 -0.00518 0.00081 -0.00434 -0.00353 2.58400 R11 2.79561 -0.00353 0.00120 -0.00155 0.00040 2.79601 R12 2.83332 -0.00441 0.00142 -0.00314 -0.00172 2.83159 R13 2.53173 0.00012 0.00018 0.00160 0.00217 2.53390 R14 2.06179 -0.00317 0.00060 -0.00325 -0.00265 2.05914 R15 1.83411 0.00010 -0.00008 -0.00018 -0.00027 1.83385 R16 2.85383 -0.00485 0.00223 -0.00079 0.00144 2.85526 R17 2.53048 0.00069 -0.00029 0.00096 0.00067 2.53115 R18 2.05609 -0.00301 0.00039 -0.00352 -0.00313 2.05296 R19 2.57899 -0.00501 0.00215 0.00185 0.00400 2.58300 R20 2.29064 0.00026 -0.00031 0.00065 0.00034 2.29098 R21 2.56530 -0.00508 0.00191 0.00108 0.00299 2.56829 R22 2.28906 -0.00023 -0.00029 0.00018 -0.00011 2.28894 R23 2.05403 -0.00334 0.00062 -0.00313 -0.00251 2.05152 R24 2.05339 -0.00298 0.00064 -0.00245 -0.00181 2.05158 R25 1.85379 -0.00487 0.00068 -0.00381 -0.00312 1.85067 R26 1.85421 -0.00475 0.00069 -0.00365 -0.00296 1.85125 A1 1.98411 -0.00064 -0.00234 -0.01899 -0.02406 1.96005 A2 1.96946 -0.00008 0.00096 0.00409 0.00572 1.97519 A3 1.91136 0.00019 0.00093 0.00494 0.00660 1.91797 A4 1.83286 0.00035 -0.00040 0.00061 0.00147 1.83433 A5 1.87246 0.00012 0.00157 0.00631 0.00835 1.88081 A6 1.88827 0.00010 -0.00068 0.00385 0.00269 1.89096 A7 2.09369 0.00041 -0.00215 -0.01019 -0.01400 2.07969 A8 2.08458 0.00000 0.00140 0.00887 0.01105 2.09563 A9 2.09964 -0.00038 0.00062 0.00289 0.00432 2.10396 A10 1.95328 -0.00021 -0.00302 -0.01941 -0.02526 1.92802 A11 1.92921 0.00020 -0.00038 0.00096 0.00187 1.93108 A12 1.87236 0.00005 0.00062 0.00234 0.00325 1.87561 A13 1.91152 -0.00022 0.00194 0.00709 0.00989 1.92142 A14 1.88388 0.00011 0.00015 0.00249 0.00327 1.88714 A15 1.91240 0.00008 0.00075 0.00690 0.00713 1.91954 A16 2.05775 0.00343 -0.00246 0.00640 0.00393 2.06168 A17 2.11084 -0.00026 -0.00042 -0.00530 -0.00641 2.10443 A18 2.05183 0.00049 -0.00008 0.00281 0.00307 2.05490 A19 2.12017 -0.00023 0.00050 0.00265 0.00348 2.12365 A20 2.12341 -0.00037 -0.00180 -0.01251 -0.01605 2.10736 A21 2.02213 0.00087 0.00053 0.01018 0.01155 2.03367 A22 2.13086 -0.00046 0.00107 0.00354 0.00550 2.13635 A23 1.86128 -0.00058 -0.00061 -0.00557 -0.00618 1.85509 A24 1.96529 -0.00015 0.00051 0.00129 0.00179 1.96708 A25 2.24358 -0.00019 -0.00073 -0.00331 -0.00405 2.23953 A26 2.07430 0.00034 0.00023 0.00206 0.00228 2.07658 A27 2.09814 0.00074 -0.00085 -0.00257 -0.00416 2.09398 A28 2.06093 0.00003 -0.00004 0.00267 0.00297 2.06391 A29 2.12296 -0.00076 0.00089 0.00030 0.00155 2.12451 A30 1.95323 0.00175 -0.00089 0.00135 0.00026 1.95349 A31 2.18842 0.00049 -0.00005 -0.00021 -0.00046 2.18796 A32 2.14120 -0.00221 0.00090 -0.00020 0.00051 2.14171 A33 1.96125 0.00140 -0.00094 -0.00041 -0.00174 1.95951 A34 2.16666 0.00064 0.00006 0.00043 0.00010 2.16676 A35 2.15483 -0.00197 0.00086 0.00151 0.00198 2.15681 A36 2.16293 -0.00036 0.00043 -0.00179 -0.00135 2.16158 A37 2.05257 0.00093 -0.00071 0.00382 0.00311 2.05568 A38 2.06766 -0.00056 0.00028 -0.00204 -0.00176 2.06590 A39 1.84048 0.00075 0.00016 0.00348 0.00365 1.84413 A40 1.83280 0.00070 0.00015 0.00312 0.00326 1.83606 D1 -0.51003 -0.00026 -0.01372 -0.07400 -0.08688 -0.59692 D2 2.74136 -0.00059 -0.01241 -0.09052 -0.10248 2.63889 D3 -2.59487 -0.00019 -0.01218 -0.06395 -0.07555 -2.67042 D4 0.65653 -0.00052 -0.01088 -0.08046 -0.09114 0.56538 D5 1.58391 -0.00039 -0.01259 -0.07499 -0.08751 1.49640 D6 -1.44788 -0.00073 -0.01128 -0.09151 -0.10310 -1.55098 D7 0.68191 0.00028 0.01995 0.11117 0.13062 0.81254 D8 2.81762 -0.00000 0.02004 0.10741 0.12713 2.94475 D9 -1.38135 0.00023 0.02110 0.11772 0.13885 -1.24250 D10 2.84288 0.00003 0.01940 0.10503 0.12419 2.96707 D11 -1.30460 -0.00025 0.01950 0.10126 0.12070 -1.18390 D12 0.77961 -0.00001 0.02056 0.11157 0.13242 0.91203 D13 -1.43391 0.00036 0.01914 0.11247 0.13167 -1.30224 D14 0.70179 0.00008 0.01923 0.10870 0.12818 0.82997 D15 2.78600 0.00032 0.02029 0.11901 0.13990 2.92590 D16 -1.33465 -0.00015 -0.00278 -0.00928 -0.01314 -1.34779 D17 2.77827 0.00045 -0.00017 0.01146 0.01231 2.79057 D18 0.78291 0.00010 -0.00147 0.00225 0.00084 0.78374 D19 0.07211 -0.00010 0.00068 -0.00279 -0.00223 0.06987 D20 -3.04185 -0.00025 0.00078 -0.00904 -0.00854 -3.05039 D21 3.10294 0.00026 -0.00060 0.01424 0.01386 3.11680 D22 -0.01102 0.00011 -0.00050 0.00799 0.00755 -0.00347 D23 -0.48082 -0.00040 -0.01470 -0.08034 -0.09420 -0.57502 D24 2.78333 -0.00070 -0.01289 -0.09155 -0.10396 2.67938 D25 -2.62658 -0.00036 -0.01355 -0.07333 -0.08632 -2.71290 D26 0.63757 -0.00065 -0.01174 -0.08455 -0.09607 0.54150 D27 1.57558 -0.00039 -0.01561 -0.08714 -0.10266 1.47292 D28 -1.44346 -0.00068 -0.01380 -0.09835 -0.11241 -1.55587 D29 1.22457 -0.00041 0.00187 -0.03874 -0.03585 1.18872 D30 -2.89864 -0.00069 -0.00085 -0.05776 -0.05974 -2.95838 D31 -0.83529 -0.00064 0.00089 -0.04642 -0.04542 -0.88071 D32 3.11310 0.00084 0.00711 0.05332 0.06043 -3.10965 D33 -0.03550 0.00094 0.00767 0.05918 0.06684 0.03134 D34 0.17874 0.00039 0.00554 0.04022 0.04528 0.22402 D35 -3.01344 0.00056 0.00536 0.04896 0.05410 -2.95934 D36 -2.99158 0.00055 0.00543 0.04671 0.05182 -2.93976 D37 0.09943 0.00073 0.00524 0.05546 0.06064 0.16007 D38 2.99917 0.00124 0.00713 0.07918 0.08640 3.08556 D39 -0.11527 -0.00011 0.01113 0.04065 0.05187 -0.06341 D40 -0.11463 0.00109 0.00724 0.07303 0.08018 -0.03445 D41 3.05411 -0.00026 0.01124 0.03449 0.04565 3.09977 D42 0.05167 -0.00013 0.00221 0.00566 0.00784 0.05952 D43 -3.03750 -0.00034 0.00244 -0.00347 -0.00133 -3.03883 D44 3.06305 0.00028 0.00024 0.01794 0.01848 3.08152 D45 -0.02612 0.00007 0.00047 0.00881 0.00931 -0.01682 D46 -0.07940 0.00129 -0.00030 0.04982 0.04952 -0.02987 D47 3.09365 -0.00073 0.00616 -0.00349 0.00269 3.09634 D48 3.06846 0.00120 -0.00079 0.04461 0.04380 3.11226 D49 -0.04168 -0.00082 0.00567 -0.00871 -0.00304 -0.04472 D50 0.02751 0.00001 -0.00148 -0.00410 -0.00558 0.02193 D51 -3.12091 -0.00007 -0.00087 -0.00559 -0.00646 -3.12737 D52 -3.12147 0.00011 -0.00089 0.00207 0.00118 -3.12029 D53 0.01329 0.00003 -0.00028 0.00059 0.00030 0.01359 D54 -3.13309 -0.00056 0.00220 -0.01461 -0.01241 3.13769 D55 -0.01780 0.00080 -0.00167 0.02271 0.02104 0.00324 D56 -3.12193 -0.00099 0.00308 -0.02592 -0.02285 3.13841 D57 -0.01154 0.00107 -0.00332 0.02695 0.02364 0.01210 Item Value Threshold Converged? Maximum Force 0.005182 0.002500 NO RMS Force 0.001559 0.001667 YES Maximum Displacement 0.564729 0.010000 NO RMS Displacement 0.118371 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503016 0.000000 3 C 1.525634 2.515355 0.000000 4 O 1.446381 2.462067 2.359916 0.000000 5 C 2.459816 1.348066 2.851406 3.659321 0.000000 6 C 2.491026 2.847118 1.506680 3.704904 2.443292 7 O 2.422790 3.750149 1.419611 2.844070 4.173395 8 C 2.413804 3.133932 3.626558 1.367393 4.458901 9 C 2.834674 2.456745 2.476597 4.176938 1.479585 10 C 3.829439 2.437779 4.329610 4.875259 1.498413 11 C 3.748837 4.475955 4.704821 2.397428 5.801915 12 C 2.888640 3.296610 4.321303 2.436163 4.558006 13 O 4.830821 3.605866 5.019878 6.008090 2.375539 14 O 4.335995 2.835655 5.105784 5.132203 2.411969 15 O 3.996405 4.816094 4.558059 2.554110 6.044684 16 O 4.800747 5.432373 5.854000 3.537437 6.778516 17 H 1.102492 2.145259 2.137591 2.076349 2.950438 18 H 2.254700 1.088566 3.480464 2.718777 2.119897 19 H 2.136887 2.828054 1.106858 2.500629 3.166369 20 H 3.445651 3.935720 2.218913 4.556664 3.455470 21 H 2.624039 4.039403 1.931278 2.509756 4.695339 22 H 3.906321 3.409898 3.479413 5.262251 2.211596 23 H 2.673460 2.854831 4.149316 2.797231 3.949947 24 H 3.969572 4.314817 5.380625 3.374597 5.568384 25 H 5.640315 4.309149 5.934176 6.742228 3.200361 26 H 4.972729 5.760439 5.509533 3.528353 6.997658 6 7 8 9 10 6 C 0.000000 7 O 2.398898 0.000000 8 C 4.873542 3.947830 0.000000 9 C 1.340883 3.616840 5.196629 0.000000 10 C 3.807863 5.670187 5.479797 2.600543 0.000000 11 C 6.093954 4.831175 1.510941 6.527007 6.773326 12 C 5.312574 4.685264 1.339427 5.420030 5.398932 13 O 4.115469 6.306594 6.721831 2.786142 1.366862 14 O 4.840380 6.449109 5.498854 3.730024 1.212332 15 O 6.030332 4.617552 2.384654 6.613930 7.093245 16 O 7.209851 5.922078 2.409278 7.586196 7.645503 17 H 2.831053 2.562340 2.589467 3.181117 4.265527 18 H 3.933747 4.642885 2.977224 3.454387 2.627648 19 H 2.129047 2.077092 3.865621 2.937925 4.507984 20 H 1.089649 2.579697 5.752644 2.133367 4.719168 21 H 3.216047 0.970429 3.547016 4.360748 6.168770 22 H 2.123725 4.501757 6.256040 1.086378 2.804405 23 H 4.865888 4.631540 2.143019 4.808059 4.730239 24 H 6.394476 5.652933 2.080455 6.484500 6.288303 25 H 5.087115 7.244761 7.358939 3.760732 1.884172 26 H 6.990298 5.488647 3.206583 7.586939 8.000024 11 12 13 14 15 11 C 0.000000 12 C 2.457241 0.000000 13 O 8.044052 6.645171 0.000000 14 O 6.688160 5.309120 2.264738 0.000000 15 O 1.359081 3.613344 8.297506 7.108053 0.000000 16 O 1.211257 2.845222 8.953874 7.434667 2.266071 17 H 4.015144 2.660995 5.191875 4.787481 4.500080 18 H 4.216042 2.960939 3.965358 2.524429 4.718801 19 H 4.706641 4.778235 5.215538 5.202232 4.291747 20 H 6.902205 6.231230 4.798751 5.816301 6.739811 21 H 4.172867 4.474815 6.937028 6.820231 3.819723 22 H 7.604501 6.397805 2.437119 4.015352 7.694615 23 H 3.479183 1.085615 5.904502 4.713115 4.524119 24 H 2.602737 1.085652 7.557323 6.058926 3.932357 25 H 8.646791 7.207444 0.979332 2.287670 8.943328 26 H 1.872134 4.316396 9.222137 7.947901 0.979640 16 17 18 19 20 16 O 0.000000 17 H 4.918038 0.000000 18 H 5.027224 2.792357 0.000000 19 H 5.909088 3.032692 3.659493 0.000000 20 H 8.028330 3.658191 5.022718 2.736931 0.000000 21 H 5.260674 2.869138 4.782117 2.236309 3.478368 22 H 8.650205 4.152757 4.316851 3.891856 2.496136 23 H 3.930586 2.221223 2.611663 4.769299 5.797816 24 H 2.490514 3.698382 3.834559 5.802653 7.300677 25 H 9.496775 6.002193 4.469814 6.079212 5.773365 26 H 2.286702 5.440096 5.590310 5.199052 7.671032 21 22 23 24 25 21 H 0.000000 22 H 5.313283 0.000000 23 H 4.647790 5.701825 0.000000 24 H 5.360758 7.443681 1.864713 0.000000 25 H 7.841617 3.388511 6.463993 8.049844 0.000000 26 H 4.636193 8.665712 5.303164 4.434250 9.839765 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090128 0.577887 0.353085 2 6 0 -0.895788 -0.507911 0.024349 3 6 0 -0.340084 1.935564 -0.193898 4 8 0 1.402397 0.344103 -0.208441 5 6 0 -2.209813 -0.210280 -0.020756 6 6 0 -1.791631 2.192998 0.117265 7 8 0 0.465778 2.971371 0.347384 8 6 0 2.214043 -0.567739 0.407625 9 6 0 -2.672591 1.183117 0.162143 10 6 0 -3.173419 -1.338000 -0.232784 11 6 0 3.568147 -0.683140 -0.252699 12 6 0 1.947237 -1.327278 1.478130 13 8 0 -4.472315 -0.914665 -0.188422 14 8 0 -2.867635 -2.494413 -0.430154 15 8 0 3.679021 0.119077 -1.344146 16 8 0 4.462311 -1.394357 0.149525 17 1 0 0.192590 0.673001 1.446677 18 1 0 -0.557320 -1.536477 -0.087306 19 1 0 -0.224447 1.902201 -1.294193 20 1 0 -2.095527 3.236738 0.192032 21 1 0 1.354217 2.846498 -0.022501 22 1 0 -3.736856 1.358745 0.291425 23 1 0 0.995990 -1.322198 2.001258 24 1 0 2.729009 -1.990320 1.835690 25 1 0 -5.016444 -1.714760 -0.339629 26 1 0 4.584966 -0.033668 -1.684184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8653323 0.2886576 0.2327423 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.3961503756 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.370752223 A.U. after 13 cycles Convg = 0.5314D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006736822 RMS 0.001494625 Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 5.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00275 0.01249 0.01612 0.01771 0.01967 Eigenvalues --- 0.02230 0.02276 0.02467 0.02494 0.02514 Eigenvalues --- 0.02655 0.02758 0.02759 0.02830 0.02949 Eigenvalues --- 0.03347 0.03955 0.03989 0.04689 0.04826 Eigenvalues --- 0.05172 0.05696 0.06230 0.07715 0.08107 Eigenvalues --- 0.13557 0.15651 0.15831 0.15925 0.15993 Eigenvalues --- 0.16000 0.16014 0.16028 0.16458 0.16933 Eigenvalues --- 0.20155 0.20739 0.22914 0.23951 0.24992 Eigenvalues --- 0.24998 0.25005 0.25027 0.25144 0.25539 Eigenvalues --- 0.27186 0.27809 0.34312 0.34455 0.35132 Eigenvalues --- 0.36469 0.40795 0.44849 0.47850 0.48313 Eigenvalues --- 0.48459 0.48787 0.49304 0.50365 0.51223 Eigenvalues --- 0.51441 0.52003 0.54465 0.54910 0.55582 Eigenvalues --- 0.70613 0.76333 0.77912 0.85989 0.92159 Eigenvalues --- 0.93143 1.006651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.806 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.17800 -0.17800 Cosine: 0.806 > 0.500 Length: 1.238 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.04389356 RMS(Int)= 0.00089942 Iteration 2 RMS(Cart)= 0.00127925 RMS(Int)= 0.00012847 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00012845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012845 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84029 0.00095 -0.00035 0.00396 0.00354 2.84382 R2 2.88303 0.00146 -0.00224 0.00550 0.00311 2.88615 R3 2.73326 -0.00465 -0.00038 -0.01394 -0.01432 2.71895 R4 2.08341 0.00013 0.00022 0.00149 0.00171 2.08511 R5 2.54748 -0.00000 0.00043 0.00090 0.00142 2.54889 R6 2.05709 -0.00238 -0.00044 -0.00660 -0.00704 2.05005 R7 2.84721 0.00047 0.00025 0.00224 0.00241 2.84962 R8 2.68268 -0.00062 -0.00141 -0.00319 -0.00460 2.67807 R9 2.09166 -0.00003 0.00044 0.00077 0.00121 2.09287 R10 2.58400 -0.00430 -0.00063 -0.01013 -0.01075 2.57324 R11 2.79601 -0.00293 0.00007 -0.00926 -0.00903 2.78698 R12 2.83159 -0.00446 -0.00031 -0.01278 -0.01309 2.81850 R13 2.53390 -0.00013 0.00039 0.00049 0.00095 2.53485 R14 2.05914 -0.00239 -0.00047 -0.00690 -0.00737 2.05176 R15 1.83385 0.00040 -0.00005 0.00096 0.00091 1.83476 R16 2.85526 -0.00560 0.00026 -0.01458 -0.01433 2.84094 R17 2.53115 0.00024 0.00012 0.00176 0.00188 2.53303 R18 2.05296 -0.00182 -0.00056 -0.00535 -0.00591 2.04705 R19 2.58300 -0.00674 0.00071 -0.01081 -0.01010 2.57289 R20 2.29098 -0.00022 0.00006 0.00234 0.00240 2.29338 R21 2.56829 -0.00606 0.00053 -0.00978 -0.00925 2.55904 R22 2.28894 -0.00081 -0.00002 0.00150 0.00148 2.29042 R23 2.05152 -0.00240 -0.00045 -0.00641 -0.00686 2.04466 R24 2.05158 -0.00230 -0.00032 -0.00619 -0.00651 2.04507 R25 1.85067 -0.00352 -0.00056 -0.00782 -0.00838 1.84229 R26 1.85125 -0.00341 -0.00053 -0.00765 -0.00817 1.84308 A1 1.96005 -0.00097 -0.00428 -0.00786 -0.01266 1.94738 A2 1.97519 0.00021 0.00102 -0.00098 0.00021 1.97539 A3 1.91797 -0.00002 0.00118 -0.00047 0.00077 1.91874 A4 1.83433 0.00073 0.00026 0.00585 0.00634 1.84067 A5 1.88081 0.00003 0.00149 -0.00263 -0.00111 1.87970 A6 1.89096 0.00007 0.00048 0.00663 0.00701 1.89797 A7 2.07969 0.00045 -0.00249 0.00344 0.00039 2.08009 A8 2.09563 -0.00007 0.00197 0.00151 0.00343 2.09906 A9 2.10396 -0.00037 0.00077 -0.00205 -0.00132 2.10264 A10 1.92802 -0.00022 -0.00450 -0.00366 -0.00875 1.91928 A11 1.93108 0.00095 0.00033 0.00670 0.00723 1.93830 A12 1.87561 -0.00025 0.00058 -0.00349 -0.00282 1.87279 A13 1.92142 -0.00068 0.00176 -0.00680 -0.00480 1.91661 A14 1.88714 0.00011 0.00058 0.00314 0.00381 1.89096 A15 1.91954 0.00008 0.00127 0.00420 0.00536 1.92490 A16 2.06168 0.00235 0.00070 0.01788 0.01858 2.08026 A17 2.10443 0.00015 -0.00114 -0.00324 -0.00454 2.09989 A18 2.05490 0.00025 0.00055 0.00316 0.00375 2.05865 A19 2.12365 -0.00039 0.00062 0.00030 0.00096 2.12461 A20 2.10736 -0.00002 -0.00286 -0.00128 -0.00469 2.10267 A21 2.03367 0.00058 0.00206 0.00764 0.00975 2.04342 A22 2.13635 -0.00053 0.00098 -0.00325 -0.00224 2.13412 A23 1.85509 -0.00002 -0.00110 -0.00123 -0.00233 1.85276 A24 1.96708 -0.00047 0.00032 -0.00025 0.00007 1.96715 A25 2.23953 0.00025 -0.00072 -0.00191 -0.00263 2.23690 A26 2.07658 0.00022 0.00041 0.00216 0.00256 2.07914 A27 2.09398 0.00065 -0.00074 0.00144 0.00051 2.09449 A28 2.06391 0.00002 0.00053 0.00362 0.00420 2.06811 A29 2.12451 -0.00067 0.00028 -0.00464 -0.00431 2.12021 A30 1.95349 0.00149 0.00005 0.00629 0.00628 1.95977 A31 2.18796 0.00071 -0.00008 -0.00020 -0.00034 2.18762 A32 2.14171 -0.00220 0.00009 -0.00596 -0.00593 2.13577 A33 1.95951 0.00156 -0.00031 0.00579 0.00541 1.96492 A34 2.16676 0.00086 0.00002 0.00060 0.00054 2.16730 A35 2.15681 -0.00240 0.00035 -0.00613 -0.00585 2.15095 A36 2.16158 -0.00042 -0.00024 -0.00522 -0.00546 2.15612 A37 2.05568 0.00071 0.00055 0.00790 0.00845 2.06414 A38 2.06590 -0.00029 -0.00031 -0.00265 -0.00297 2.06293 A39 1.84413 0.00008 0.00065 0.00335 0.00400 1.84813 A40 1.83606 0.00023 0.00058 0.00425 0.00483 1.84089 D1 -0.59692 0.00022 -0.01547 -0.00191 -0.01717 -0.61409 D2 2.63889 0.00001 -0.01824 -0.03676 -0.05492 2.58397 D3 -2.67042 -0.00018 -0.01345 -0.00318 -0.01651 -2.68693 D4 0.56538 -0.00039 -0.01622 -0.03804 -0.05426 0.51112 D5 1.49640 -0.00039 -0.01558 -0.01069 -0.02623 1.47016 D6 -1.55098 -0.00060 -0.01835 -0.04555 -0.06398 -1.61496 D7 0.81254 -0.00052 0.02325 0.01093 0.03407 0.84661 D8 2.94475 -0.00089 0.02263 0.00439 0.02692 2.97167 D9 -1.24250 -0.00039 0.02472 0.01123 0.03592 -1.20658 D10 2.96707 -0.00036 0.02211 0.00897 0.03102 2.99809 D11 -1.18390 -0.00072 0.02148 0.00242 0.02387 -1.16003 D12 0.91203 -0.00022 0.02357 0.00927 0.03288 0.94491 D13 -1.30224 0.00008 0.02344 0.01819 0.04162 -1.26062 D14 0.82997 -0.00028 0.02282 0.01164 0.03448 0.86444 D15 2.92590 0.00022 0.02490 0.01849 0.04348 2.96938 D16 -1.34779 -0.00028 -0.00234 -0.00193 -0.00447 -1.35225 D17 2.79057 0.00030 0.00219 0.00441 0.00680 2.79737 D18 0.78374 -0.00011 0.00015 0.00155 0.00169 0.78543 D19 0.06987 -0.00012 -0.00040 -0.01457 -0.01494 0.05494 D20 -3.05039 -0.00026 -0.00152 -0.02650 -0.02803 -3.07842 D21 3.11680 0.00010 0.00247 0.02066 0.02315 3.13994 D22 -0.00347 -0.00003 0.00134 0.00873 0.01006 0.00659 D23 -0.57502 0.00009 -0.01677 -0.00717 -0.02377 -0.59879 D24 2.67938 -0.00010 -0.01850 -0.03710 -0.05559 2.62378 D25 -2.71290 -0.00050 -0.01537 -0.00857 -0.02382 -2.73673 D26 0.54150 -0.00069 -0.01710 -0.03850 -0.05565 0.48585 D27 1.47292 -0.00027 -0.01827 -0.01158 -0.02984 1.44308 D28 -1.55587 -0.00046 -0.02001 -0.04152 -0.06166 -1.61753 D29 1.18872 -0.00062 -0.00638 -0.08465 -0.09079 1.09794 D30 -2.95838 -0.00072 -0.01063 -0.08938 -0.10025 -3.05863 D31 -0.88071 -0.00095 -0.00809 -0.08712 -0.09521 -0.97592 D32 -3.10965 0.00047 0.01076 0.03122 0.04198 -3.06768 D33 0.03134 0.00035 0.01190 0.02834 0.04024 0.07158 D34 0.22402 0.00047 0.00806 0.02319 0.03115 0.25517 D35 -2.95934 0.00042 0.00963 0.03409 0.04366 -2.91568 D36 -2.93976 0.00062 0.00922 0.03564 0.04478 -2.89498 D37 0.16007 0.00057 0.01079 0.04653 0.05729 0.21736 D38 3.08556 -0.00010 0.01538 0.01965 0.03507 3.12063 D39 -0.06341 0.00067 0.00923 0.04003 0.04932 -0.01409 D40 -0.03445 -0.00025 0.01427 0.00763 0.02185 -0.01260 D41 3.09977 0.00053 0.00813 0.02801 0.03610 3.13587 D42 0.05952 -0.00035 0.00140 -0.01092 -0.00956 0.04996 D43 -3.03883 -0.00031 -0.00024 -0.02241 -0.02267 -3.06149 D44 3.08152 -0.00007 0.00329 0.02154 0.02473 3.10626 D45 -0.01682 -0.00004 0.00166 0.01004 0.01162 -0.00519 D46 -0.02987 -0.00016 0.00882 0.00964 0.01845 -0.01142 D47 3.09634 0.00067 0.00048 0.02816 0.02865 3.12499 D48 3.11226 -0.00005 0.00780 0.01223 0.02001 3.13227 D49 -0.04472 0.00078 -0.00054 0.03075 0.03022 -0.01450 D50 0.02193 -0.00007 -0.00099 -0.00473 -0.00572 0.01621 D51 -3.12737 0.00007 -0.00115 0.00099 -0.00016 -3.12753 D52 -3.12029 -0.00019 0.00021 -0.00777 -0.00756 -3.12785 D53 0.01359 -0.00005 0.00005 -0.00205 -0.00200 0.01159 D54 3.13769 0.00045 -0.00221 0.01344 0.01122 -3.13428 D55 0.00324 -0.00031 0.00375 -0.00634 -0.00257 0.00067 D56 3.13841 0.00045 -0.00407 0.01033 0.00625 -3.13852 D57 0.01210 -0.00041 0.00421 -0.00813 -0.00391 0.00819 Item Value Threshold Converged? Maximum Force 0.006737 0.002500 NO RMS Force 0.001495 0.001667 YES Maximum Displacement 0.162838 0.010000 NO RMS Displacement 0.043802 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504887 0.000000 3 C 1.527282 2.507535 0.000000 4 O 1.438804 2.457544 2.361029 0.000000 5 C 2.462375 1.348816 2.844488 3.658111 0.000000 6 C 2.485834 2.841879 1.507954 3.702261 2.439872 7 O 2.428228 3.750110 1.417175 2.839738 4.173132 8 C 2.415666 3.143015 3.629743 1.361702 4.467645 9 C 2.828131 2.450000 2.474856 4.172176 1.474806 10 C 3.828165 2.435111 4.308421 4.866574 1.491486 11 C 3.736984 4.489021 4.685246 2.386403 5.814485 12 C 2.899926 3.301384 4.339397 2.430370 4.562630 13 O 4.830565 3.602497 4.998080 5.997144 2.370334 14 O 4.335412 2.832940 5.087921 5.125560 2.406537 15 O 3.980551 4.838163 4.525067 2.549098 6.067379 16 O 4.794114 5.444662 5.841907 3.527854 6.790922 17 H 1.103395 2.148137 2.138858 2.075576 2.943209 18 H 2.255505 1.084839 3.461624 2.705512 2.116667 19 H 2.136656 2.798358 1.107498 2.518315 3.133278 20 H 3.431613 3.925195 2.223376 4.551496 3.447580 21 H 2.586585 4.004441 1.927888 2.463601 4.673034 22 H 3.891801 3.400681 3.474860 5.252760 2.207439 23 H 2.685131 2.843448 4.173410 2.784773 3.940947 24 H 3.977131 4.322240 5.394084 3.369720 5.574364 25 H 5.636503 4.302453 5.907564 6.727598 3.191498 26 H 4.953020 5.779820 5.470691 3.519182 7.018247 6 7 8 9 10 6 C 0.000000 7 O 2.393967 0.000000 8 C 4.870495 3.950892 0.000000 9 C 1.341384 3.615131 5.193178 0.000000 10 C 3.794944 5.659510 5.490227 2.591013 0.000000 11 C 6.075076 4.788924 1.503358 6.519245 6.794105 12 C 5.317700 4.723407 1.340421 5.415216 5.408085 13 O 4.105393 6.296724 6.730215 2.783533 1.361517 14 O 4.830620 6.440899 5.511467 3.721929 1.213602 15 O 6.007121 4.532473 2.378530 6.612954 7.124067 16 O 7.195702 5.896589 2.403393 7.579619 7.667601 17 H 2.803119 2.583668 2.605328 3.148831 4.267202 18 H 3.922589 4.636947 2.993029 3.444316 2.626086 19 H 2.133465 2.079275 3.877352 2.926995 4.446443 20 H 1.085747 2.568246 5.739767 2.129223 4.703419 21 H 3.217538 0.970911 3.492959 4.352686 6.133811 22 H 2.119025 4.492761 6.243865 1.083251 2.804154 23 H 4.874239 4.690615 2.137738 4.797190 4.723949 24 H 6.394424 5.683952 2.083707 6.476603 6.304006 25 H 5.073001 7.230168 7.365624 3.753772 1.879091 26 H 6.961277 5.395191 3.197407 7.582247 8.031390 11 12 13 14 15 11 C 0.000000 12 C 2.453257 0.000000 13 O 8.056602 6.659188 0.000000 14 O 6.722209 5.311012 2.257405 0.000000 15 O 1.354185 3.608651 8.314803 7.159818 0.000000 16 O 1.212038 2.841677 8.970005 7.467270 2.258818 17 H 4.008866 2.698689 5.196071 4.791447 4.478098 18 H 4.241219 2.979205 3.960613 2.522840 4.748868 19 H 4.709013 4.790917 5.147111 5.146527 4.296301 20 H 6.872190 6.223133 4.787119 5.804049 6.707040 21 H 4.080343 4.446272 6.908757 6.782157 3.697217 22 H 7.591825 6.378087 2.452843 4.014318 7.694399 23 H 3.469154 1.081986 5.910789 4.689482 4.513165 24 H 2.609650 1.082206 7.576697 6.070575 3.935420 25 H 8.662464 7.217964 0.974899 2.279869 8.966150 26 H 1.868118 4.309132 9.238853 8.003101 0.975316 16 17 18 19 20 16 O 0.000000 17 H 4.923184 0.000000 18 H 5.052954 2.816800 0.000000 19 H 5.912810 3.036198 3.605952 0.000000 20 H 8.002021 3.609010 5.007025 2.767787 0.000000 21 H 5.182473 2.836238 4.732875 2.270124 3.493777 22 H 8.636769 4.101849 4.307153 3.887241 2.486837 23 H 3.923523 2.272168 2.611340 4.775619 5.793031 24 H 2.498914 3.727242 3.861756 5.814593 7.285137 25 H 9.515902 6.004983 4.462964 6.003995 5.758112 26 H 2.280013 5.415144 5.619448 5.197614 7.631685 21 22 23 24 25 21 H 0.000000 22 H 5.304141 0.000000 23 H 4.636390 5.672522 0.000000 24 H 5.324960 7.419734 1.856990 0.000000 25 H 7.806616 3.399024 6.463738 8.068103 0.000000 26 H 4.510374 8.662658 5.289874 4.436787 9.863717 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094249 0.560840 0.355891 2 6 0 -0.905840 -0.514289 0.026336 3 6 0 -0.336138 1.917296 -0.198533 4 8 0 1.396635 0.313572 -0.203397 5 6 0 -2.218655 -0.205788 0.000852 6 6 0 -1.775053 2.187982 0.162264 7 8 0 0.488017 2.956302 0.301088 8 6 0 2.214436 -0.596198 0.394727 9 6 0 -2.661439 1.183107 0.224379 10 6 0 -3.191320 -1.308850 -0.247556 11 6 0 3.572302 -0.665979 -0.246690 12 6 0 1.945685 -1.389480 1.441248 13 8 0 -4.481559 -0.874778 -0.223199 14 8 0 -2.900171 -2.470433 -0.444503 15 8 0 3.695863 0.181018 -1.296046 16 8 0 4.466543 -1.392456 0.129610 17 1 0 0.191610 0.661388 1.450373 18 1 0 -0.577389 -1.535349 -0.136242 19 1 0 -0.257919 1.862020 -1.301882 20 1 0 -2.065962 3.226352 0.288786 21 1 0 1.383801 2.770608 -0.024117 22 1 0 -3.712792 1.366862 0.409643 23 1 0 0.990064 -1.406752 1.948380 24 1 0 2.725577 -2.049874 1.797366 25 1 0 -5.031459 -1.662875 -0.387336 26 1 0 4.602472 0.049968 -1.630900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8779638 0.2879001 0.2324202 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1083.8684441573 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.371460094 A.U. after 13 cycles Convg = 0.2999D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002993743 RMS 0.000541855 Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00283 0.01084 0.01645 0.01770 0.01957 Eigenvalues --- 0.02226 0.02289 0.02438 0.02476 0.02524 Eigenvalues --- 0.02652 0.02758 0.02759 0.02827 0.02964 Eigenvalues --- 0.03353 0.03956 0.03989 0.04751 0.04895 Eigenvalues --- 0.05255 0.05704 0.06290 0.07679 0.08020 Eigenvalues --- 0.13240 0.15714 0.15889 0.15977 0.15997 Eigenvalues --- 0.16001 0.16027 0.16043 0.16259 0.16935 Eigenvalues --- 0.20102 0.20747 0.22969 0.24033 0.24998 Eigenvalues --- 0.25003 0.25005 0.25028 0.25142 0.25396 Eigenvalues --- 0.26857 0.29117 0.34297 0.34460 0.34953 Eigenvalues --- 0.36337 0.40682 0.40882 0.47749 0.48318 Eigenvalues --- 0.48447 0.48780 0.49295 0.50402 0.51334 Eigenvalues --- 0.51475 0.51967 0.54778 0.55204 0.55597 Eigenvalues --- 0.70543 0.76330 0.77956 0.85185 0.92169 Eigenvalues --- 0.93134 1.000311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.734 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.18916 -0.18916 Cosine: 0.976 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01122353 RMS(Int)= 0.00010866 Iteration 2 RMS(Cart)= 0.00013015 RMS(Int)= 0.00001302 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84382 0.00090 0.00067 0.00265 0.00331 2.84714 R2 2.88615 0.00071 0.00059 0.00340 0.00399 2.89014 R3 2.71895 -0.00243 -0.00271 -0.00509 -0.00780 2.71114 R4 2.08511 0.00004 0.00032 0.00013 0.00045 2.08556 R5 2.54889 -0.00051 0.00027 -0.00121 -0.00093 2.54796 R6 2.05005 0.00019 -0.00133 0.00062 -0.00071 2.04934 R7 2.84962 0.00041 0.00046 0.00109 0.00154 2.85116 R8 2.67807 -0.00005 -0.00087 0.00019 -0.00068 2.67739 R9 2.09287 -0.00010 0.00023 -0.00039 -0.00016 2.09271 R10 2.57324 -0.00037 -0.00203 -0.00055 -0.00258 2.57066 R11 2.78698 -0.00004 -0.00171 -0.00035 -0.00206 2.78492 R12 2.81850 -0.00095 -0.00248 -0.00197 -0.00444 2.81406 R13 2.53485 -0.00045 0.00018 -0.00096 -0.00078 2.53407 R14 2.05176 0.00009 -0.00139 0.00036 -0.00103 2.05073 R15 1.83476 0.00049 0.00017 0.00110 0.00127 1.83603 R16 2.84094 -0.00170 -0.00271 -0.00355 -0.00626 2.83468 R17 2.53303 -0.00066 0.00036 -0.00127 -0.00091 2.53212 R18 2.04705 0.00051 -0.00112 0.00131 0.00020 2.04724 R19 2.57289 -0.00299 -0.00191 -0.00383 -0.00574 2.56716 R20 2.29338 -0.00026 0.00045 0.00011 0.00056 2.29394 R21 2.55904 -0.00210 -0.00175 -0.00266 -0.00441 2.55463 R22 2.29042 -0.00042 0.00028 -0.00001 0.00027 2.29069 R23 2.04466 0.00036 -0.00130 0.00102 -0.00027 2.04438 R24 2.04507 0.00000 -0.00123 0.00014 -0.00109 2.04398 R25 1.84229 0.00041 -0.00158 0.00071 -0.00087 1.84142 R26 1.84308 0.00038 -0.00155 0.00064 -0.00090 1.84218 A1 1.94738 -0.00039 -0.00240 0.00023 -0.00219 1.94520 A2 1.97539 0.00042 0.00004 0.00232 0.00237 1.97776 A3 1.91874 -0.00009 0.00015 -0.00142 -0.00128 1.91746 A4 1.84067 0.00008 0.00120 0.00101 0.00222 1.84289 A5 1.87970 0.00017 -0.00021 -0.00011 -0.00033 1.87937 A6 1.89797 -0.00017 0.00133 -0.00210 -0.00078 1.89719 A7 2.08009 0.00020 0.00007 0.00216 0.00218 2.08226 A8 2.09906 -0.00023 0.00065 -0.00241 -0.00179 2.09727 A9 2.10264 0.00002 -0.00025 -0.00003 -0.00031 2.10233 A10 1.91928 -0.00024 -0.00165 0.00100 -0.00069 1.91859 A11 1.93830 0.00044 0.00137 0.00220 0.00356 1.94187 A12 1.87279 -0.00004 -0.00053 -0.00035 -0.00087 1.87192 A13 1.91661 -0.00016 -0.00091 -0.00198 -0.00287 1.91374 A14 1.89096 0.00014 0.00072 0.00146 0.00218 1.89314 A15 1.92490 -0.00015 0.00101 -0.00228 -0.00127 1.92362 A16 2.08026 -0.00188 0.00351 -0.00832 -0.00480 2.07545 A17 2.09989 0.00014 -0.00086 0.00028 -0.00059 2.09930 A18 2.05865 -0.00010 0.00071 -0.00031 0.00040 2.05905 A19 2.12461 -0.00004 0.00018 0.00003 0.00022 2.12483 A20 2.10267 0.00042 -0.00089 0.00361 0.00265 2.10533 A21 2.04342 -0.00040 0.00184 -0.00335 -0.00153 2.04188 A22 2.13412 -0.00002 -0.00042 -0.00014 -0.00059 2.13352 A23 1.85276 0.00021 -0.00044 0.00164 0.00120 1.85396 A24 1.96715 0.00026 0.00001 0.00179 0.00180 1.96895 A25 2.23690 -0.00062 -0.00050 -0.00349 -0.00399 2.23291 A26 2.07914 0.00036 0.00048 0.00169 0.00217 2.08131 A27 2.09449 -0.00012 0.00010 -0.00061 -0.00054 2.09395 A28 2.06811 0.00009 0.00079 0.00068 0.00148 2.06959 A29 2.12021 0.00002 -0.00081 -0.00009 -0.00090 2.11930 A30 1.95977 0.00016 0.00119 0.00069 0.00185 1.96162 A31 2.18762 0.00044 -0.00007 0.00134 0.00124 2.18886 A32 2.13577 -0.00060 -0.00112 -0.00193 -0.00309 2.13269 A33 1.96492 0.00059 0.00102 0.00258 0.00360 1.96852 A34 2.16730 0.00034 0.00010 0.00086 0.00096 2.16826 A35 2.15095 -0.00093 -0.00111 -0.00346 -0.00457 2.14639 A36 2.15612 -0.00020 -0.00103 -0.00141 -0.00244 2.15367 A37 2.06414 -0.00008 0.00160 -0.00063 0.00097 2.06510 A38 2.06293 0.00028 -0.00056 0.00203 0.00147 2.06440 A39 1.84813 -0.00042 0.00076 -0.00198 -0.00122 1.84691 A40 1.84089 -0.00035 0.00091 -0.00161 -0.00070 1.84019 D1 -0.61409 -0.00003 -0.00325 0.00377 0.00054 -0.61356 D2 2.58397 0.00011 -0.01039 0.00946 -0.00093 2.58304 D3 -2.68693 -0.00014 -0.00312 0.00072 -0.00240 -2.68933 D4 0.51112 0.00000 -0.01026 0.00641 -0.00386 0.50726 D5 1.47016 -0.00014 -0.00496 0.00285 -0.00210 1.46806 D6 -1.61496 0.00001 -0.01210 0.00854 -0.00356 -1.61853 D7 0.84661 -0.00029 0.00644 -0.00973 -0.00329 0.84332 D8 2.97167 -0.00035 0.00509 -0.01009 -0.00501 2.96666 D9 -1.20658 -0.00030 0.00680 -0.01181 -0.00502 -1.21159 D10 2.99809 0.00004 0.00587 -0.00609 -0.00022 2.99787 D11 -1.16003 -0.00002 0.00452 -0.00646 -0.00195 -1.16198 D12 0.94491 0.00003 0.00622 -0.00817 -0.00195 0.94296 D13 -1.26062 -0.00004 0.00787 -0.00805 -0.00018 -1.26080 D14 0.86444 -0.00010 0.00652 -0.00842 -0.00190 0.86254 D15 2.96938 -0.00005 0.00822 -0.01013 -0.00191 2.96747 D16 -1.35225 -0.00026 -0.00084 -0.00774 -0.00858 -1.36084 D17 2.79737 -0.00008 0.00129 -0.01010 -0.00880 2.78857 D18 0.78543 -0.00023 0.00032 -0.00951 -0.00919 0.77625 D19 0.05494 0.00003 -0.00283 0.00044 -0.00238 0.05256 D20 -3.07842 0.00003 -0.00530 -0.00015 -0.00545 -3.08387 D21 3.13994 -0.00012 0.00438 -0.00534 -0.00096 3.13898 D22 0.00659 -0.00012 0.00190 -0.00593 -0.00404 0.00255 D23 -0.59879 0.00010 -0.00450 0.01006 0.00558 -0.59322 D24 2.62378 0.00013 -0.01052 0.00862 -0.00191 2.62187 D25 -2.73673 -0.00019 -0.00451 0.00797 0.00347 -2.73326 D26 0.48585 -0.00017 -0.01053 0.00652 -0.00402 0.48183 D27 1.44308 -0.00000 -0.00564 0.01104 0.00540 1.44848 D28 -1.61753 0.00002 -0.01166 0.00960 -0.00209 -1.61962 D29 1.09794 -0.00023 -0.01717 -0.02356 -0.04072 1.05722 D30 -3.05863 -0.00035 -0.01896 -0.02220 -0.04118 -3.09981 D31 -0.97592 -0.00037 -0.01801 -0.02306 -0.04107 -1.01699 D32 -3.06768 0.00007 0.00794 0.00017 0.00811 -3.05957 D33 0.07158 -0.00004 0.00761 -0.00388 0.00374 0.07532 D34 0.25517 0.00018 0.00589 0.00114 0.00702 0.26219 D35 -2.91568 0.00009 0.00826 0.00026 0.00852 -2.90716 D36 -2.89498 0.00018 0.00847 0.00176 0.01022 -2.88476 D37 0.21736 0.00009 0.01084 0.00088 0.01171 0.22907 D38 3.12063 0.00018 0.00663 0.00721 0.01385 3.13448 D39 -0.01409 -0.00010 0.00933 -0.00865 0.00068 -0.01340 D40 -0.01260 0.00018 0.00413 0.00660 0.01073 -0.00187 D41 3.13587 -0.00011 0.00683 -0.00925 -0.00244 3.13343 D42 0.04996 -0.00018 -0.00181 -0.00646 -0.00828 0.04168 D43 -3.06149 -0.00009 -0.00429 -0.00557 -0.00985 -3.07135 D44 3.10626 -0.00022 0.00468 -0.00507 -0.00042 3.10584 D45 -0.00519 -0.00013 0.00220 -0.00418 -0.00200 -0.00719 D46 -0.01142 0.00020 0.00349 0.01066 0.01414 0.00272 D47 3.12499 0.00022 0.00542 0.00678 0.01219 3.13718 D48 3.13227 0.00030 0.00379 0.01431 0.01810 -3.13281 D49 -0.01450 0.00032 0.00572 0.01043 0.01615 0.00165 D50 0.01621 0.00006 -0.00108 0.00279 0.00171 0.01792 D51 -3.12753 0.00002 -0.00003 0.00030 0.00027 -3.12726 D52 -3.12785 -0.00006 -0.00143 -0.00149 -0.00291 -3.13076 D53 0.01159 -0.00010 -0.00038 -0.00397 -0.00435 0.00725 D54 -3.13428 -0.00016 0.00212 -0.00849 -0.00636 -3.14064 D55 0.00067 0.00012 -0.00049 0.00684 0.00634 0.00701 D56 -3.13852 0.00000 0.00118 -0.00211 -0.00093 -3.13946 D57 0.00819 -0.00002 -0.00074 0.00171 0.00097 0.00916 Item Value Threshold Converged? Maximum Force 0.002994 0.002500 NO RMS Force 0.000542 0.001667 YES Maximum Displacement 0.038613 0.010000 NO RMS Displacement 0.011215 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506640 0.000000 3 C 1.529394 2.508865 0.000000 4 O 1.434676 2.457525 2.361503 0.000000 5 C 2.465061 1.348321 2.846477 3.658171 0.000000 6 C 2.487632 2.839892 1.508767 3.701665 2.438186 7 O 2.432669 3.753125 1.416813 2.846227 4.174087 8 C 2.407505 3.142444 3.625891 1.360336 4.465722 9 C 2.829977 2.448206 2.477091 4.171571 1.473719 10 C 3.828567 2.432932 4.306899 4.864180 1.489134 11 C 3.727816 4.488532 4.681915 2.383895 5.813869 12 C 2.885964 3.295081 4.328052 2.426348 4.552785 13 O 4.830799 3.598860 4.994612 5.992395 2.367333 14 O 4.336739 2.832222 5.087084 5.124118 2.405412 15 O 3.978255 4.848220 4.528521 2.551079 6.079283 16 O 4.784634 5.441463 5.838843 3.525729 6.787194 17 H 1.103633 2.148921 2.140627 2.071628 2.944321 18 H 2.255670 1.084464 3.462034 2.704979 2.115725 19 H 2.137771 2.800844 1.107413 2.518740 3.137832 20 H 3.432085 3.922532 2.222667 4.550311 3.445240 21 H 2.574027 3.998213 1.928866 2.456442 4.669834 22 H 3.892671 3.399171 3.476697 5.251785 2.207482 23 H 2.666321 2.830280 4.154776 2.776971 3.922809 24 H 3.962855 4.315100 5.382714 3.366520 5.563120 25 H 5.635089 4.297094 5.902376 6.720544 3.187258 26 H 4.949888 5.788554 5.475033 3.520374 7.029649 6 7 8 9 10 6 C 0.000000 7 O 2.391935 0.000000 8 C 4.864595 3.951130 0.000000 9 C 1.340971 3.613595 5.187522 0.000000 10 C 3.790364 5.657560 5.488932 2.588163 0.000000 11 C 6.070281 4.788322 1.500046 6.515382 6.794052 12 C 5.301751 4.715406 1.339939 5.398602 5.402312 13 O 4.100801 6.292627 6.726645 2.782001 1.358480 14 O 4.826886 6.441149 5.513943 3.719887 1.213901 15 O 6.011638 4.533031 2.376653 6.621524 7.136769 16 O 7.190101 5.898080 2.401105 7.573263 7.664101 17 H 2.804690 2.588280 2.592006 3.148106 4.268012 18 H 3.920059 4.640419 2.995970 3.442150 2.624217 19 H 2.135729 2.077994 3.876620 2.933341 4.446190 20 H 1.085200 2.562767 5.732139 2.128044 4.698390 21 H 3.218501 0.971583 3.473049 4.351188 6.128503 22 H 2.118212 4.488706 6.236700 1.083354 2.804487 23 H 4.849500 4.676079 2.135794 4.770913 4.712342 24 H 6.377214 5.675371 2.083393 6.458071 6.297087 25 H 5.067495 7.224984 7.361087 3.751611 1.875300 26 H 6.966675 5.397146 3.193872 7.591158 8.043683 11 12 13 14 15 11 C 0.000000 12 C 2.451496 0.000000 13 O 8.053285 6.651961 0.000000 14 O 6.725282 5.313119 2.253048 0.000000 15 O 1.351850 3.606638 8.323193 7.174605 0.000000 16 O 1.212183 2.841591 8.963868 7.466729 2.254076 17 H 3.992535 2.675982 5.199693 4.794451 4.466672 18 H 4.243337 2.981369 3.956330 2.522301 4.760780 19 H 4.710877 4.784475 5.142097 5.145465 4.307356 20 H 6.865792 6.204386 4.782601 5.799763 6.709365 21 H 4.064750 4.414428 6.903383 6.777104 3.690652 22 H 7.587067 6.358186 2.457668 4.014874 7.703716 23 H 3.465977 1.081840 5.898799 4.688563 4.509559 24 H 2.610537 1.081628 7.568148 6.072203 3.934590 25 H 8.657716 7.211951 0.974438 2.272663 8.972808 26 H 1.865285 4.305176 9.247070 8.017038 0.974838 16 17 18 19 20 16 O 0.000000 17 H 4.906771 0.000000 18 H 5.051705 2.817354 0.000000 19 H 5.914488 3.037098 3.606688 0.000000 20 H 7.995179 3.608779 5.003887 2.769461 0.000000 21 H 5.167316 2.812644 4.725770 2.284568 3.496264 22 H 8.628752 4.098158 4.305587 3.895526 2.484813 23 H 3.923322 2.245653 2.610106 4.761360 5.765425 24 H 2.501766 3.702556 3.862924 5.809542 7.264611 25 H 9.508201 6.008107 4.456504 5.996121 5.753004 26 H 2.272457 5.402110 5.629406 5.210424 7.635490 21 22 23 24 25 21 H 0.000000 22 H 5.301897 0.000000 23 H 4.598043 5.642368 0.000000 24 H 5.292471 7.396926 1.857187 0.000000 25 H 7.799474 3.403582 6.454603 8.061092 0.000000 26 H 4.506987 8.672597 5.284844 4.433791 9.870012 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099403 0.556570 0.347811 2 6 0 -0.907590 -0.516267 0.023854 3 6 0 -0.334069 1.915523 -0.203912 4 8 0 1.395388 0.307558 -0.214960 5 6 0 -2.219702 -0.206357 0.006903 6 6 0 -1.772061 2.185187 0.164652 7 8 0 0.488245 2.957310 0.291907 8 6 0 2.212441 -0.596418 0.389825 9 6 0 -2.658472 1.181575 0.237060 10 6 0 -3.193714 -1.304774 -0.242702 11 6 0 3.570416 -0.667841 -0.243373 12 6 0 1.938641 -1.379581 1.442026 13 8 0 -4.480336 -0.869095 -0.226721 14 8 0 -2.906710 -2.466319 -0.447630 15 8 0 3.708007 0.183172 -1.284691 16 8 0 4.460594 -1.399579 0.132830 17 1 0 0.202048 0.656377 1.442118 18 1 0 -0.581713 -1.537102 -0.142766 19 1 0 -0.259036 1.861077 -1.307438 20 1 0 -2.060699 3.223106 0.295312 21 1 0 1.391076 2.754975 -0.004624 22 1 0 -3.706873 1.367227 0.437169 23 1 0 0.980026 -1.389710 1.943356 24 1 0 2.714995 -2.038183 1.807315 25 1 0 -5.029360 -1.655880 -0.397227 26 1 0 4.616275 0.048033 -1.611946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8802869 0.2879198 0.2325011 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.4649643998 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.371549752 A.U. after 11 cycles Convg = 0.8823D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001726051 RMS 0.000266758 Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.90D-01 RLast= 8.90D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00266 0.00998 0.01658 0.01768 0.01951 Eigenvalues --- 0.02143 0.02279 0.02361 0.02480 0.02536 Eigenvalues --- 0.02656 0.02758 0.02762 0.02825 0.03145 Eigenvalues --- 0.03365 0.03956 0.03989 0.04742 0.04938 Eigenvalues --- 0.05372 0.05707 0.06283 0.07691 0.08009 Eigenvalues --- 0.13248 0.15852 0.15914 0.15988 0.15996 Eigenvalues --- 0.16003 0.16027 0.16074 0.16320 0.16877 Eigenvalues --- 0.20108 0.20676 0.23179 0.24376 0.24993 Eigenvalues --- 0.25002 0.25004 0.25026 0.25150 0.25388 Eigenvalues --- 0.27047 0.30017 0.34337 0.34456 0.34848 Eigenvalues --- 0.36369 0.40799 0.42289 0.47730 0.48319 Eigenvalues --- 0.48442 0.48779 0.49315 0.50395 0.51432 Eigenvalues --- 0.51504 0.51948 0.54432 0.55031 0.55975 Eigenvalues --- 0.73086 0.76356 0.78557 0.82881 0.92134 Eigenvalues --- 0.93162 1.012641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.366 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.90949 0.16125 -0.09403 0.02330 Cosine: 0.833 > 0.500 Length: 1.065 GDIIS step was calculated using 4 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01011584 RMS(Int)= 0.00003018 Iteration 2 RMS(Cart)= 0.00005151 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84714 0.00017 -0.00000 0.00093 0.00093 2.84806 R2 2.89014 -0.00009 0.00015 -0.00039 -0.00021 2.88992 R3 2.71114 -0.00027 -0.00026 -0.00155 -0.00181 2.70933 R4 2.08556 -0.00007 0.00005 -0.00015 -0.00010 2.08547 R5 2.54796 -0.00012 0.00013 -0.00038 -0.00026 2.54770 R6 2.04934 0.00049 -0.00038 0.00093 0.00055 2.04989 R7 2.85116 0.00000 -0.00000 0.00035 0.00036 2.85151 R8 2.67739 -0.00002 -0.00008 -0.00053 -0.00060 2.67678 R9 2.09271 0.00001 0.00004 0.00004 0.00008 2.09279 R10 2.57066 0.00173 -0.00044 0.00187 0.00143 2.57209 R11 2.78492 0.00060 -0.00046 0.00122 0.00074 2.78566 R12 2.81406 0.00038 -0.00048 0.00025 -0.00024 2.81382 R13 2.53407 -0.00022 0.00009 -0.00050 -0.00042 2.53365 R14 2.05073 0.00049 -0.00037 0.00088 0.00051 2.05124 R15 1.83603 0.00001 -0.00004 0.00028 0.00024 1.83626 R16 2.83468 -0.00018 -0.00048 -0.00094 -0.00142 2.83326 R17 2.53212 0.00026 0.00020 0.00003 0.00023 2.53235 R18 2.04724 0.00047 -0.00036 0.00104 0.00067 2.04792 R19 2.56716 -0.00060 -0.00029 -0.00104 -0.00133 2.56582 R20 2.29394 0.00014 0.00011 -0.00007 0.00004 2.29398 R21 2.55463 -0.00014 -0.00032 -0.00038 -0.00071 2.55392 R22 2.29069 0.00028 0.00008 0.00002 0.00010 2.29079 R23 2.04438 0.00038 -0.00040 0.00080 0.00040 2.04478 R24 2.04398 0.00039 -0.00032 0.00066 0.00034 2.04432 R25 1.84142 0.00088 -0.00044 0.00117 0.00073 1.84215 R26 1.84218 0.00079 -0.00043 0.00106 0.00063 1.84281 A1 1.94520 -0.00004 -0.00014 -0.00226 -0.00233 1.94287 A2 1.97776 0.00005 -0.00033 0.00190 0.00155 1.97931 A3 1.91746 -0.00002 0.00002 -0.00051 -0.00052 1.91694 A4 1.84289 0.00001 0.00021 0.00076 0.00094 1.84383 A5 1.87937 -0.00004 -0.00024 -0.00012 -0.00038 1.87900 A6 1.89719 0.00003 0.00050 0.00022 0.00074 1.89793 A7 2.08226 -0.00001 0.00016 -0.00073 -0.00054 2.08172 A8 2.09727 -0.00008 0.00015 -0.00026 -0.00015 2.09712 A9 2.10233 0.00009 -0.00017 0.00082 0.00062 2.10295 A10 1.91859 0.00006 0.00003 -0.00176 -0.00165 1.91693 A11 1.94187 -0.00008 0.00015 0.00026 0.00037 1.94224 A12 1.87192 0.00004 -0.00020 0.00091 0.00071 1.87262 A13 1.91374 -0.00003 -0.00031 -0.00001 -0.00035 1.91340 A14 1.89314 0.00000 -0.00000 0.00079 0.00077 1.89391 A15 1.92362 0.00001 0.00033 -0.00017 0.00017 1.92380 A16 2.07545 0.00033 0.00166 -0.00122 0.00044 2.07589 A17 2.09930 0.00003 -0.00012 -0.00010 -0.00020 2.09910 A18 2.05905 -0.00004 0.00016 -0.00012 0.00003 2.05908 A19 2.12483 0.00002 -0.00003 0.00022 0.00017 2.12500 A20 2.10533 0.00012 -0.00020 0.00004 -0.00012 2.10520 A21 2.04188 -0.00026 0.00056 -0.00154 -0.00102 2.04087 A22 2.13352 0.00013 -0.00023 0.00130 0.00103 2.13455 A23 1.85396 -0.00007 -0.00013 -0.00032 -0.00045 1.85351 A24 1.96895 -0.00034 -0.00020 -0.00081 -0.00101 1.96794 A25 2.23291 0.00061 0.00027 0.00132 0.00158 2.23449 A26 2.08131 -0.00027 -0.00007 -0.00051 -0.00058 2.08074 A27 2.09395 -0.00018 0.00018 -0.00129 -0.00109 2.09286 A28 2.06959 0.00004 0.00009 0.00037 0.00045 2.07004 A29 2.11930 0.00014 -0.00026 0.00090 0.00063 2.11993 A30 1.96162 -0.00014 0.00027 -0.00026 -0.00001 1.96161 A31 2.18886 -0.00009 -0.00013 0.00030 0.00016 2.18902 A32 2.13269 0.00023 -0.00015 0.00002 -0.00015 2.13254 A33 1.96852 -0.00029 0.00010 -0.00040 -0.00029 1.96823 A34 2.16826 -0.00012 -0.00005 0.00011 0.00006 2.16832 A35 2.14639 0.00040 -0.00005 0.00027 0.00023 2.14661 A36 2.15367 0.00020 -0.00013 0.00088 0.00075 2.15442 A37 2.06510 -0.00024 0.00044 -0.00153 -0.00110 2.06400 A38 2.06440 0.00004 -0.00030 0.00064 0.00034 2.06474 A39 1.84691 -0.00013 0.00031 -0.00117 -0.00086 1.84605 A40 1.84019 -0.00023 0.00033 -0.00162 -0.00129 1.83890 D1 -0.61356 0.00001 0.00076 -0.00579 -0.00505 -0.61861 D2 2.58304 0.00006 -0.00141 -0.00228 -0.00371 2.57933 D3 -2.68933 -0.00001 0.00081 -0.00647 -0.00568 -2.69501 D4 0.50726 0.00003 -0.00136 -0.00297 -0.00434 0.50292 D5 1.46806 -0.00007 0.00037 -0.00770 -0.00733 1.46073 D6 -1.61853 -0.00003 -0.00180 -0.00419 -0.00599 -1.62452 D7 0.84332 0.00002 -0.00034 0.00726 0.00693 0.85025 D8 2.96666 -0.00003 -0.00060 0.00622 0.00562 2.97228 D9 -1.21159 -0.00004 -0.00024 0.00675 0.00651 -1.20509 D10 2.99787 0.00007 -0.00068 0.00874 0.00807 3.00594 D11 -1.16198 0.00002 -0.00095 0.00771 0.00676 -1.15522 D12 0.94296 0.00001 -0.00058 0.00823 0.00764 0.95060 D13 -1.26080 0.00009 -0.00011 0.00932 0.00921 -1.25159 D14 0.86254 0.00005 -0.00038 0.00828 0.00790 0.87044 D15 2.96747 0.00004 -0.00001 0.00881 0.00878 2.97625 D16 -1.36084 -0.00007 0.00077 -0.00577 -0.00498 -1.36581 D17 2.78857 -0.00007 0.00099 -0.00463 -0.00366 2.78491 D18 0.77625 -0.00005 0.00093 -0.00498 -0.00405 0.77219 D19 0.05256 -0.00000 -0.00079 0.00081 0.00002 0.05258 D20 -3.08387 -0.00001 -0.00129 0.00001 -0.00128 -3.08515 D21 3.13898 -0.00005 0.00140 -0.00274 -0.00135 3.13764 D22 0.00255 -0.00006 0.00090 -0.00355 -0.00265 -0.00010 D23 -0.59322 -0.00006 0.00001 -0.00483 -0.00484 -0.59806 D24 2.62187 0.00001 -0.00134 -0.00187 -0.00323 2.61864 D25 -2.73326 0.00002 0.00001 -0.00400 -0.00400 -2.73726 D26 0.48183 0.00009 -0.00133 -0.00104 -0.00238 0.47944 D27 1.44848 0.00003 -0.00021 -0.00427 -0.00448 1.44401 D28 -1.61962 0.00010 -0.00155 -0.00131 -0.00286 -1.62248 D29 1.05722 -0.00004 -0.00190 -0.00991 -0.01183 1.04538 D30 -3.09981 -0.00003 -0.00197 -0.01196 -0.01391 -3.11371 D31 -1.01699 -0.00005 -0.00196 -0.01110 -0.01306 -1.03006 D32 -3.05957 0.00012 0.00083 0.00662 0.00744 -3.05212 D33 0.07532 0.00011 0.00095 0.00590 0.00685 0.08217 D34 0.26219 -0.00002 0.00051 0.00250 0.00303 0.26522 D35 -2.90716 -0.00004 0.00106 0.00164 0.00270 -2.90446 D36 -2.88476 -0.00001 0.00104 0.00334 0.00438 -2.88039 D37 0.22907 -0.00003 0.00158 0.00248 0.00406 0.23313 D38 3.13448 -0.00025 -0.00079 0.00062 -0.00017 3.13431 D39 -0.01340 0.00030 0.00222 0.00996 0.01218 -0.00122 D40 -0.00187 -0.00026 -0.00129 -0.00020 -0.00149 -0.00336 D41 3.13343 0.00029 0.00171 0.00915 0.01086 -3.13889 D42 0.04168 0.00003 -0.00011 -0.00024 -0.00036 0.04133 D43 -3.07135 0.00005 -0.00068 0.00065 -0.00002 -3.07137 D44 3.10584 -0.00006 0.00136 -0.00349 -0.00215 3.10369 D45 -0.00719 -0.00004 0.00079 -0.00259 -0.00182 -0.00901 D46 0.00272 0.00018 -0.00113 0.01278 0.01165 0.01436 D47 3.13718 0.00025 0.00086 0.01003 0.01090 -3.13511 D48 -3.13281 0.00018 -0.00124 0.01342 0.01218 -3.12064 D49 0.00165 0.00025 0.00075 0.01067 0.01142 0.01307 D50 0.01792 0.00006 -0.00043 0.00254 0.00211 0.02003 D51 -3.12726 -0.00001 0.00011 -0.00059 -0.00048 -3.12774 D52 -3.13076 0.00006 -0.00030 0.00178 0.00148 -3.12928 D53 0.00725 -0.00001 0.00025 -0.00135 -0.00111 0.00614 D54 -3.14064 0.00023 0.00166 0.00378 0.00543 -3.13521 D55 0.00701 -0.00029 -0.00125 -0.00522 -0.00646 0.00054 D56 -3.13946 0.00002 0.00106 -0.00169 -0.00063 -3.14009 D57 0.00916 -0.00005 -0.00091 0.00102 0.00011 0.00927 Item Value Threshold Converged? Maximum Force 0.001726 0.002500 YES RMS Force 0.000267 0.001667 YES Maximum Displacement 0.048077 0.010000 NO RMS Displacement 0.010112 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507131 0.000000 3 C 1.529282 2.507186 0.000000 4 O 1.433717 2.458398 2.361506 0.000000 5 C 2.464988 1.348183 2.844978 3.659306 0.000000 6 C 2.486251 2.838993 1.508957 3.701179 2.437573 7 O 2.432625 3.752550 1.416493 2.842858 4.173632 8 C 2.407628 3.146870 3.626075 1.361091 4.469040 9 C 2.829320 2.448291 2.476982 4.172270 1.474109 10 C 3.828623 2.432730 4.304390 4.865490 1.489009 11 C 3.726040 4.493612 4.679206 2.383076 5.818633 12 C 2.888796 3.301381 4.330698 2.428074 4.556822 13 O 4.830051 3.598008 4.992136 5.993190 2.366650 14 O 4.337031 2.832196 5.085750 5.126753 2.405414 15 O 3.974139 4.854747 4.521678 2.548908 6.086372 16 O 4.783789 5.445705 5.837481 3.525257 6.791039 17 H 1.103582 2.148936 2.140208 2.071297 2.940768 18 H 2.256261 1.084755 3.460091 2.705762 2.116215 19 H 2.138238 2.796119 1.107456 2.523431 3.132942 20 H 3.430143 3.921901 2.222385 4.548581 3.445448 21 H 2.568436 3.992745 1.928369 2.447375 4.666068 22 H 3.891948 3.399565 3.477199 5.252557 2.208409 23 H 2.671957 2.835278 4.160918 2.780027 3.925029 24 H 3.965538 4.322995 5.384695 3.367574 5.569059 25 H 5.634320 4.296057 5.900211 6.721593 3.186599 26 H 4.946147 5.795354 5.468580 3.518475 7.037388 6 7 8 9 10 6 C 0.000000 7 O 2.391544 0.000000 8 C 4.863106 3.947373 0.000000 9 C 1.340747 3.613638 5.188044 0.000000 10 C 3.789470 5.656436 5.494155 2.588519 0.000000 11 C 6.067152 4.777511 1.499295 6.516105 6.802280 12 C 5.301318 4.716902 1.340060 5.399278 5.408563 13 O 4.099940 6.291345 6.730202 2.782026 1.357776 14 O 4.826636 6.440577 5.520771 3.720332 1.213924 15 O 6.006543 4.511180 2.375478 6.622996 7.148914 16 O 7.187578 5.890936 2.400507 7.573661 7.671082 17 H 2.798061 2.591255 2.591334 3.141195 4.265916 18 H 3.919447 4.639439 3.002782 3.442811 2.624777 19 H 2.136498 2.077873 3.882031 2.932053 4.438623 20 H 1.085470 2.560926 5.728596 2.128664 4.698615 21 H 3.218366 0.971708 3.462267 4.349891 6.123871 22 H 2.118680 4.489247 6.236676 1.083711 2.805981 23 H 4.851551 4.684705 2.136507 4.771687 4.714829 24 H 6.376501 5.675051 2.082975 6.459490 6.306672 25 H 5.067116 7.223909 7.365113 3.751965 1.874383 26 H 6.961912 5.375390 3.192467 7.593194 8.056995 11 12 13 14 15 11 C 0.000000 12 C 2.450525 0.000000 13 O 8.059895 6.655746 0.000000 14 O 6.737429 5.319197 2.252349 0.000000 15 O 1.351475 3.605365 8.333961 7.193292 0.000000 16 O 1.212235 2.840380 8.969248 7.476729 2.253925 17 H 3.989131 2.678848 5.195224 4.792027 4.458407 18 H 4.252056 2.990768 3.956190 2.522907 4.772261 19 H 4.715973 4.790060 5.135093 5.140675 4.312122 20 H 6.859422 6.202194 4.783286 5.800455 6.699454 21 H 4.047427 4.407979 6.899650 6.772593 3.662505 22 H 7.587674 6.357515 2.459314 4.015731 7.705789 23 H 3.465490 1.082052 5.899070 4.687693 4.509018 24 H 2.608459 1.081806 7.574932 6.082466 3.932132 25 H 8.665932 7.215533 0.974823 2.271090 8.986628 26 H 1.864325 4.303333 9.259225 8.037395 0.975174 16 17 18 19 20 16 O 0.000000 17 H 4.905869 0.000000 18 H 5.058869 2.819543 0.000000 19 H 5.919474 3.037730 3.601174 0.000000 20 H 7.989816 3.601475 5.003514 2.770819 0.000000 21 H 5.153933 2.809489 4.719026 2.288875 3.496661 22 H 8.628764 4.090093 4.306688 3.895306 2.486451 23 H 3.922261 2.253602 2.615626 4.767546 5.766925 24 H 2.499092 3.705256 3.875073 5.814966 7.261514 25 H 9.514770 6.003540 4.455928 5.989600 5.754305 26 H 2.271197 5.394346 5.641161 5.215519 7.625626 21 22 23 24 25 21 H 0.000000 22 H 5.301559 0.000000 23 H 4.598352 5.641180 0.000000 24 H 5.283794 7.397003 1.857711 0.000000 25 H 7.795710 3.405357 6.453323 8.068165 0.000000 26 H 4.479977 8.675360 5.283757 4.430296 9.885601 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099867 0.550938 0.343388 2 6 0 -0.911149 -0.517737 0.015940 3 6 0 -0.332191 1.911690 -0.204682 4 8 0 1.394916 0.301221 -0.218783 5 6 0 -2.222318 -0.204136 0.006512 6 6 0 -1.766815 2.184546 0.175258 7 8 0 0.496033 2.950420 0.286781 8 6 0 2.212634 -0.602752 0.386807 9 6 0 -2.656114 1.183826 0.248132 10 6 0 -3.200260 -1.297679 -0.248326 11 6 0 3.572648 -0.666269 -0.241059 12 6 0 1.938743 -1.391094 1.435263 13 8 0 -4.484927 -0.858842 -0.223687 14 8 0 -2.918015 -2.460630 -0.452023 15 8 0 3.715206 0.199531 -1.268946 16 8 0 4.460811 -1.403741 0.128827 17 1 0 0.201133 0.647761 1.438040 18 1 0 -0.588131 -1.538603 -0.157798 19 1 0 -0.264894 1.858330 -1.308803 20 1 0 -2.050175 3.223430 0.311911 21 1 0 1.398179 2.739337 -0.006127 22 1 0 -3.702931 1.371422 0.456482 23 1 0 0.978137 -1.408932 1.933013 24 1 0 2.717346 -2.047982 1.799380 25 1 0 -5.036554 -1.644396 -0.393665 26 1 0 4.625438 0.067962 -1.593184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8835089 0.2875197 0.2322673 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.5249609571 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.371571298 A.U. after 10 cycles Convg = 0.8813D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001087383 RMS 0.000169816 Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.93D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00265 0.00851 0.01642 0.01699 0.01809 Eigenvalues --- 0.01974 0.02274 0.02323 0.02485 0.02528 Eigenvalues --- 0.02654 0.02759 0.02761 0.02830 0.03345 Eigenvalues --- 0.03874 0.03954 0.03989 0.04742 0.04978 Eigenvalues --- 0.05694 0.06271 0.06424 0.07695 0.07998 Eigenvalues --- 0.13294 0.15635 0.15910 0.15945 0.15999 Eigenvalues --- 0.16002 0.16026 0.16062 0.16340 0.17121 Eigenvalues --- 0.20103 0.20727 0.23052 0.24182 0.24967 Eigenvalues --- 0.25003 0.25011 0.25059 0.25150 0.25444 Eigenvalues --- 0.27185 0.31065 0.34347 0.34454 0.34997 Eigenvalues --- 0.36448 0.40824 0.45348 0.47553 0.48322 Eigenvalues --- 0.48418 0.48661 0.49232 0.50201 0.50525 Eigenvalues --- 0.51469 0.51939 0.53400 0.55195 0.55777 Eigenvalues --- 0.70695 0.76330 0.78120 0.79819 0.92103 Eigenvalues --- 0.93150 1.016031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.333 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.25841 -0.13987 -0.17222 0.05897 -0.00529 Cosine: 0.972 > 0.500 Length: 1.081 GDIIS step was calculated using 5 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00780776 RMS(Int)= 0.00002586 Iteration 2 RMS(Cart)= 0.00004631 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84806 -0.00000 0.00043 0.00015 0.00058 2.84865 R2 2.88992 -0.00004 0.00018 -0.00017 0.00001 2.88994 R3 2.70933 0.00002 -0.00064 -0.00059 -0.00122 2.70811 R4 2.08547 0.00001 -0.00006 0.00001 -0.00005 2.08542 R5 2.54770 0.00002 -0.00024 0.00004 -0.00020 2.54750 R6 2.04989 0.00030 0.00042 0.00041 0.00083 2.05072 R7 2.85151 -0.00004 0.00015 -0.00000 0.00015 2.85166 R8 2.67678 0.00013 -0.00003 0.00004 0.00001 2.67680 R9 2.09279 0.00001 -0.00005 0.00007 0.00002 2.09281 R10 2.57209 0.00109 0.00062 0.00164 0.00226 2.57435 R11 2.78566 0.00044 0.00043 0.00081 0.00124 2.78691 R12 2.81382 0.00048 0.00011 0.00058 0.00068 2.81450 R13 2.53365 0.00002 -0.00024 -0.00001 -0.00025 2.53340 R14 2.05124 0.00031 0.00039 0.00046 0.00085 2.05209 R15 1.83626 -0.00004 0.00016 -0.00007 0.00009 1.83636 R16 2.83326 0.00034 -0.00033 -0.00007 -0.00040 2.83286 R17 2.53235 0.00001 -0.00015 0.00015 0.00000 2.53235 R18 2.04792 0.00021 0.00050 0.00025 0.00075 2.04867 R19 2.56582 -0.00004 -0.00046 -0.00057 -0.00103 2.56479 R20 2.29398 0.00024 -0.00005 0.00020 0.00015 2.29413 R21 2.55392 0.00026 -0.00019 -0.00008 -0.00027 2.55365 R22 2.29079 0.00031 -0.00002 0.00026 0.00024 2.29103 R23 2.04478 0.00025 0.00043 0.00022 0.00064 2.04543 R24 2.04432 0.00026 0.00030 0.00031 0.00061 2.04492 R25 1.84215 0.00056 0.00052 0.00063 0.00114 1.84329 R26 1.84281 0.00053 0.00048 0.00058 0.00106 1.84387 A1 1.94287 0.00009 -0.00031 -0.00028 -0.00061 1.94227 A2 1.97931 -0.00006 0.00070 -0.00004 0.00066 1.97997 A3 1.91694 -0.00004 -0.00029 -0.00092 -0.00121 1.91573 A4 1.84383 0.00001 0.00017 0.00074 0.00092 1.84475 A5 1.87900 -0.00003 -0.00003 -0.00047 -0.00050 1.87850 A6 1.89793 0.00004 -0.00026 0.00104 0.00077 1.89870 A7 2.08172 -0.00002 0.00002 -0.00014 -0.00012 2.08161 A8 2.09712 -0.00002 -0.00038 -0.00009 -0.00046 2.09666 A9 2.10295 0.00004 0.00022 0.00025 0.00048 2.10343 A10 1.91693 0.00005 -0.00017 -0.00018 -0.00036 1.91657 A11 1.94224 -0.00008 0.00014 -0.00026 -0.00011 1.94213 A12 1.87262 0.00003 0.00025 0.00054 0.00079 1.87341 A13 1.91340 0.00003 -0.00012 -0.00008 -0.00020 1.91320 A14 1.89391 -0.00005 0.00027 -0.00038 -0.00011 1.89380 A15 1.92380 0.00001 -0.00036 0.00036 0.00000 1.92380 A16 2.07589 -0.00003 -0.00143 0.00107 -0.00037 2.07553 A17 2.09910 -0.00003 0.00009 -0.00004 0.00005 2.09914 A18 2.05908 0.00003 -0.00013 0.00019 0.00006 2.05913 A19 2.12500 -0.00000 0.00004 -0.00014 -0.00010 2.12490 A20 2.10520 0.00002 0.00045 0.00001 0.00046 2.10567 A21 2.04087 -0.00010 -0.00091 -0.00061 -0.00151 2.03936 A22 2.13455 0.00008 0.00034 0.00055 0.00091 2.13546 A23 1.85351 -0.00003 0.00012 -0.00052 -0.00040 1.85311 A24 1.96794 -0.00001 -0.00004 -0.00053 -0.00057 1.96736 A25 2.23449 -0.00005 0.00006 0.00041 0.00047 2.23496 A26 2.08074 0.00006 -0.00002 0.00011 0.00010 2.08083 A27 2.09286 -0.00006 -0.00039 -0.00017 -0.00057 2.09230 A28 2.07004 -0.00003 0.00008 -0.00028 -0.00019 2.06985 A29 2.11993 0.00009 0.00030 0.00047 0.00077 2.12070 A30 1.96161 -0.00010 -0.00012 -0.00004 -0.00016 1.96145 A31 2.18902 -0.00017 0.00020 -0.00056 -0.00036 2.18865 A32 2.13254 0.00028 -0.00008 0.00063 0.00054 2.13308 A33 1.96823 -0.00010 0.00005 -0.00021 -0.00016 1.96807 A34 2.16832 -0.00011 0.00010 -0.00020 -0.00011 2.16821 A35 2.14661 0.00021 -0.00016 0.00045 0.00029 2.14690 A36 2.15442 0.00009 0.00019 0.00077 0.00096 2.15538 A37 2.06400 -0.00013 -0.00061 -0.00086 -0.00147 2.06254 A38 2.06474 0.00004 0.00041 0.00009 0.00050 2.06524 A39 1.84605 0.00005 -0.00056 0.00031 -0.00025 1.84580 A40 1.83890 0.00004 -0.00066 0.00017 -0.00049 1.83842 D1 -0.61861 0.00002 -0.00078 -0.00146 -0.00224 -0.62085 D2 2.57933 0.00003 0.00134 -0.00166 -0.00032 2.57901 D3 -2.69501 -0.00001 -0.00126 -0.00219 -0.00345 -2.69846 D4 0.50292 -0.00000 0.00085 -0.00238 -0.00153 0.50139 D5 1.46073 0.00001 -0.00120 -0.00282 -0.00402 1.45672 D6 -1.62452 0.00002 0.00092 -0.00301 -0.00210 -1.62661 D7 0.85025 0.00000 0.00026 0.00118 0.00145 0.85170 D8 2.97228 0.00003 0.00009 0.00079 0.00088 2.97316 D9 -1.20509 0.00001 -0.00011 0.00143 0.00132 -1.20376 D10 3.00594 -0.00002 0.00105 0.00145 0.00250 3.00844 D11 -1.15522 0.00001 0.00087 0.00106 0.00194 -1.15328 D12 0.95060 -0.00001 0.00068 0.00170 0.00238 0.95298 D13 -1.25159 0.00002 0.00082 0.00279 0.00361 -1.24798 D14 0.87044 0.00004 0.00064 0.00240 0.00304 0.87348 D15 2.97625 0.00003 0.00045 0.00303 0.00349 2.97974 D16 -1.36581 0.00002 -0.00213 -0.00175 -0.00389 -1.36970 D17 2.78491 -0.00006 -0.00229 -0.00188 -0.00417 2.78074 D18 0.77219 -0.00004 -0.00222 -0.00221 -0.00443 0.76777 D19 0.05258 0.00003 0.00051 0.00148 0.00199 0.05457 D20 -3.08515 0.00003 0.00048 0.00069 0.00117 -3.08399 D21 3.13764 0.00002 -0.00163 0.00166 0.00003 3.13767 D22 -0.00010 0.00002 -0.00166 0.00087 -0.00079 -0.00089 D23 -0.59806 0.00002 0.00019 -0.00105 -0.00086 -0.59891 D24 2.61864 0.00003 0.00137 -0.00030 0.00108 2.61973 D25 -2.73726 0.00006 0.00020 -0.00056 -0.00035 -2.73761 D26 0.47944 0.00007 0.00139 0.00019 0.00159 0.48103 D27 1.44401 0.00005 0.00054 -0.00072 -0.00018 1.44383 D28 -1.62248 0.00006 0.00173 0.00003 0.00176 -1.62071 D29 1.04538 -0.00000 -0.00320 -0.00403 -0.00723 1.03815 D30 -3.11371 0.00003 -0.00341 -0.00448 -0.00789 -3.12160 D31 -1.03006 0.00001 -0.00337 -0.00478 -0.00815 -1.03821 D32 -3.05212 0.00012 0.00095 0.00716 0.00812 -3.04401 D33 0.08217 0.00011 0.00041 0.00673 0.00714 0.08931 D34 0.26522 -0.00008 0.00018 -0.00128 -0.00110 0.26411 D35 -2.90446 -0.00005 -0.00035 -0.00041 -0.00076 -2.90522 D36 -2.88039 -0.00008 0.00021 -0.00046 -0.00025 -2.88063 D37 0.23313 -0.00005 -0.00032 0.00041 0.00010 0.23322 D38 3.13431 0.00013 0.00017 0.00497 0.00514 3.13945 D39 -0.00122 -0.00015 0.00086 -0.00030 0.00056 -0.00067 D40 -0.00336 0.00013 0.00014 0.00417 0.00431 0.00094 D41 -3.13889 -0.00015 0.00082 -0.00110 -0.00028 -3.13918 D42 0.04133 0.00005 -0.00052 0.00103 0.00051 0.04183 D43 -3.07137 0.00001 0.00004 0.00014 0.00017 -3.07119 D44 3.10369 0.00003 -0.00184 0.00018 -0.00165 3.10204 D45 -0.00901 -0.00001 -0.00128 -0.00071 -0.00198 -0.01099 D46 0.01436 0.00014 0.00396 0.00881 0.01277 0.02713 D47 -3.13511 0.00022 0.00274 0.01422 0.01696 -3.11815 D48 -3.12064 0.00015 0.00445 0.00919 0.01364 -3.10699 D49 0.01307 0.00023 0.00323 0.01461 0.01784 0.03091 D50 0.02003 -0.00000 0.00102 0.00002 0.00105 0.02107 D51 -3.12774 -0.00000 -0.00012 -0.00002 -0.00013 -3.12787 D52 -3.12928 -0.00001 0.00045 -0.00043 0.00001 -3.12927 D53 0.00614 -0.00001 -0.00069 -0.00047 -0.00116 0.00498 D54 -3.13521 -0.00016 -0.00002 -0.00305 -0.00307 -3.13828 D55 0.00054 0.00012 -0.00067 0.00202 0.00135 0.00190 D56 -3.14009 0.00003 -0.00073 0.00251 0.00178 -3.13831 D57 0.00927 -0.00004 0.00048 -0.00283 -0.00236 0.00692 Item Value Threshold Converged? Maximum Force 0.001087 0.002500 YES RMS Force 0.000170 0.001667 YES Maximum Displacement 0.039986 0.010000 NO RMS Displacement 0.007805 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507440 0.000000 3 C 1.529289 2.506927 0.000000 4 O 1.433070 2.458658 2.361831 0.000000 5 C 2.465088 1.348078 2.845094 3.659843 0.000000 6 C 2.486004 2.838792 1.509035 3.701219 2.437642 7 O 2.432546 3.752512 1.416499 2.842274 4.173731 8 C 2.407828 3.149653 3.626605 1.362289 4.471133 9 C 2.829665 2.448813 2.477265 4.172947 1.474768 10 C 3.829129 2.432998 4.304855 4.866637 1.489370 11 C 3.725247 4.498182 4.677972 2.383420 5.822959 12 C 2.890000 3.303804 4.331953 2.429433 4.557719 13 O 4.829968 3.597623 4.991342 5.993264 2.366385 14 O 4.337316 2.832230 5.085914 5.127660 2.405588 15 O 3.971837 4.862549 4.517246 2.548357 6.094511 16 O 4.783731 5.447524 5.837925 3.525794 6.792659 17 H 1.103557 2.148309 2.139824 2.071276 2.938250 18 H 2.256613 1.085194 3.460062 2.705890 2.116771 19 H 2.138849 2.795732 1.107468 2.525957 3.133093 20 H 3.429982 3.922219 2.221822 4.548121 3.446381 21 H 2.564798 3.989986 1.928136 2.443487 4.664430 22 H 3.892633 3.400349 3.478048 5.253547 2.209205 23 H 2.675068 2.835835 4.164422 2.782382 3.923697 24 H 3.966766 4.327032 5.385499 3.368524 5.571650 25 H 5.634813 4.296166 5.899824 6.722116 3.186903 26 H 4.944499 5.803132 5.464979 3.518422 7.045830 6 7 8 9 10 6 C 0.000000 7 O 2.391448 0.000000 8 C 4.862928 3.945640 0.000000 9 C 1.340617 3.613692 5.189170 0.000000 10 C 3.789903 5.656891 5.497498 2.589337 0.000000 11 C 6.065880 4.771004 1.499084 6.517763 6.809633 12 C 5.301201 4.717293 1.340062 5.399726 5.409987 13 O 4.099598 6.290900 6.732617 2.782192 1.357231 14 O 4.826894 6.440770 5.524687 3.721124 1.214003 15 O 6.003355 4.495462 2.375058 6.625611 7.162744 16 O 7.187407 5.889448 2.400356 7.574628 7.673996 17 H 2.795507 2.591921 2.590327 3.138462 4.263813 18 H 3.919720 4.639498 3.006593 3.443960 2.625601 19 H 2.136494 2.077891 3.885819 2.932224 4.439092 20 H 1.085918 2.559829 5.727608 2.129450 4.700012 21 H 3.218272 0.971758 3.456185 4.349224 6.122703 22 H 2.119346 4.489876 6.237844 1.084109 2.806715 23 H 4.853116 4.689633 2.137345 4.771999 4.711969 24 H 6.376274 5.673866 2.082342 6.460703 6.310693 25 H 5.067318 7.223957 7.368451 3.752761 1.874173 26 H 6.959400 5.361013 3.192357 7.596349 8.071307 11 12 13 14 15 11 C 0.000000 12 C 2.450410 0.000000 13 O 8.065556 6.657133 0.000000 14 O 6.746694 5.321048 2.252268 0.000000 15 O 1.351332 3.604878 8.344964 7.210825 0.000000 16 O 1.212360 2.840395 8.971275 7.480178 2.254080 17 H 3.985960 2.679528 5.193212 4.790304 4.450913 18 H 4.259247 2.993974 3.956437 2.523305 4.784989 19 H 4.719819 4.793454 5.133105 5.140871 4.316125 20 H 6.856035 6.201968 4.784196 5.801619 6.691953 21 H 4.036840 4.403500 6.897957 6.770727 3.642358 22 H 7.589535 6.357692 2.460023 4.016546 7.708885 23 H 3.465976 1.082393 5.897393 4.683773 4.509333 24 H 2.607071 1.082127 7.578841 6.087740 3.930383 25 H 8.673207 7.217854 0.975428 2.271035 9.000304 26 H 1.864268 4.303108 9.270859 8.055478 0.975734 16 17 18 19 20 16 O 0.000000 17 H 4.905870 0.000000 18 H 5.061214 2.819654 0.000000 19 H 5.923048 3.038093 3.601098 0.000000 20 H 7.988701 3.599635 5.004255 2.769519 0.000000 21 H 5.148891 2.805848 4.715927 2.291559 3.496514 22 H 8.629815 4.087437 4.308087 3.895963 2.488316 23 H 3.922518 2.258263 2.614653 4.771411 5.769539 24 H 2.497709 3.705615 3.880856 5.818368 7.260708 25 H 9.517665 6.002469 4.456500 5.987732 5.755731 26 H 2.271068 5.388025 5.653558 5.219837 7.618728 21 22 23 24 25 21 H 0.000000 22 H 5.301687 0.000000 23 H 4.598226 5.640942 0.000000 24 H 5.277401 7.397986 1.858555 0.000000 25 H 7.794345 3.406591 6.451908 8.073493 0.000000 26 H 4.462095 8.679060 5.284295 4.428506 9.900011 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100340 0.547231 0.339592 2 6 0 -0.913704 -0.518682 0.011081 3 6 0 -0.330465 1.909884 -0.204751 4 8 0 1.394092 0.296253 -0.223352 5 6 0 -2.224236 -0.202765 0.007158 6 6 0 -1.763440 2.184658 0.180303 7 8 0 0.501097 2.945955 0.286707 8 6 0 2.212557 -0.607855 0.383718 9 6 0 -2.654919 1.186066 0.253332 10 6 0 -3.205311 -1.294054 -0.247410 11 6 0 3.575168 -0.664666 -0.238631 12 6 0 1.937259 -1.399753 1.429125 13 8 0 -4.488205 -0.851700 -0.223290 14 8 0 -2.925495 -2.457013 -0.454855 15 8 0 3.723902 0.215979 -1.252752 16 8 0 4.458886 -1.412292 0.121806 17 1 0 0.201341 0.641431 1.434473 18 1 0 -0.592524 -1.540022 -0.165993 19 1 0 -0.266777 1.859215 -1.309225 20 1 0 -2.043305 3.224751 0.318502 21 1 0 1.402999 2.729804 -0.003405 22 1 0 -3.701185 1.374994 0.465289 23 1 0 0.974712 -1.423122 1.923627 24 1 0 2.717665 -2.055050 1.793200 25 1 0 -5.042057 -1.635858 -0.395930 26 1 0 4.635413 0.086023 -1.575733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8854159 0.2872587 0.2320244 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.4495082113 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.371585578 A.U. after 11 cycles Convg = 0.3545D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000447056 RMS 0.000102024 Step number 11 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 3.90D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00275 0.00584 0.01335 0.01692 0.01783 Eigenvalues --- 0.01965 0.02275 0.02317 0.02480 0.02494 Eigenvalues --- 0.02653 0.02759 0.02797 0.02831 0.03331 Eigenvalues --- 0.03953 0.03989 0.04704 0.04885 0.05050 Eigenvalues --- 0.05692 0.06336 0.06420 0.07676 0.07993 Eigenvalues --- 0.13374 0.15801 0.15899 0.15979 0.16001 Eigenvalues --- 0.16022 0.16041 0.16147 0.16301 0.17278 Eigenvalues --- 0.20136 0.20855 0.23167 0.24455 0.24952 Eigenvalues --- 0.25004 0.25017 0.25086 0.25164 0.25645 Eigenvalues --- 0.27159 0.31418 0.34385 0.34464 0.35139 Eigenvalues --- 0.36432 0.40823 0.42332 0.47696 0.48313 Eigenvalues --- 0.48460 0.48845 0.49351 0.50287 0.51470 Eigenvalues --- 0.51928 0.52434 0.54055 0.55210 0.56471 Eigenvalues --- 0.70463 0.76335 0.77946 0.83481 0.92088 Eigenvalues --- 0.93163 1.003361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.459 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.15883 0.12028 -0.22727 -0.10895 0.06885 DIIS coeff's: -0.01173 Cosine: 0.794 > 0.500 Length: 1.083 GDIIS step was calculated using 6 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00821451 RMS(Int)= 0.00003325 Iteration 2 RMS(Cart)= 0.00004780 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84865 -0.00011 0.00030 -0.00008 0.00021 2.84886 R2 2.88994 -0.00009 -0.00018 0.00010 -0.00008 2.88985 R3 2.70811 0.00022 -0.00031 -0.00025 -0.00057 2.70754 R4 2.08542 0.00006 -0.00009 0.00019 0.00009 2.08552 R5 2.54750 0.00007 -0.00021 0.00009 -0.00011 2.54739 R6 2.05072 -0.00000 0.00062 -0.00007 0.00056 2.05127 R7 2.85166 -0.00005 0.00008 -0.00009 -0.00001 2.85166 R8 2.67680 0.00013 -0.00003 0.00037 0.00033 2.67713 R9 2.09281 0.00001 -0.00002 0.00002 0.00000 2.09281 R10 2.57435 0.00021 0.00120 0.00058 0.00178 2.57613 R11 2.78691 0.00009 0.00082 0.00014 0.00096 2.78787 R12 2.81450 0.00031 0.00054 0.00038 0.00092 2.81543 R13 2.53340 0.00011 -0.00023 0.00016 -0.00006 2.53334 R14 2.05209 0.00002 0.00061 -0.00001 0.00061 2.05269 R15 1.83636 -0.00004 0.00009 -0.00005 0.00004 1.83639 R16 2.83286 0.00045 0.00005 0.00027 0.00032 2.83318 R17 2.53235 -0.00012 -0.00008 -0.00015 -0.00023 2.53212 R18 2.04867 -0.00007 0.00062 -0.00021 0.00041 2.04908 R19 2.56479 0.00032 -0.00021 -0.00033 -0.00054 2.56425 R20 2.29413 0.00015 -0.00007 0.00023 0.00016 2.29430 R21 2.55365 0.00038 0.00009 -0.00003 0.00006 2.55371 R22 2.29103 0.00012 -0.00001 0.00020 0.00019 2.29122 R23 2.04543 0.00001 0.00056 -0.00011 0.00045 2.04587 R24 2.04492 0.00005 0.00048 0.00000 0.00049 2.04541 R25 1.84329 0.00002 0.00078 0.00004 0.00082 1.84411 R26 1.84387 0.00003 0.00073 0.00004 0.00077 1.84464 A1 1.94227 0.00012 -0.00042 0.00102 0.00056 1.94282 A2 1.97997 -0.00003 0.00072 -0.00020 0.00052 1.98049 A3 1.91573 -0.00003 -0.00037 -0.00076 -0.00111 1.91462 A4 1.84475 -0.00006 0.00018 0.00008 0.00028 1.84503 A5 1.87850 -0.00001 -0.00004 -0.00034 -0.00037 1.87813 A6 1.89870 0.00001 -0.00008 0.00022 0.00013 1.89883 A7 2.08161 -0.00003 -0.00024 0.00032 0.00007 2.08167 A8 2.09666 0.00004 -0.00027 -0.00003 -0.00028 2.09638 A9 2.10343 -0.00001 0.00036 -0.00021 0.00016 2.10360 A10 1.91657 0.00002 -0.00035 0.00073 0.00034 1.91691 A11 1.94213 -0.00006 -0.00012 -0.00027 -0.00037 1.94176 A12 1.87341 0.00001 0.00048 0.00009 0.00057 1.87398 A13 1.91320 0.00007 0.00011 0.00006 0.00019 1.91339 A14 1.89380 -0.00003 0.00013 -0.00057 -0.00043 1.89337 A15 1.92380 -0.00000 -0.00024 -0.00005 -0.00030 1.92350 A16 2.07553 -0.00007 -0.00120 0.00040 -0.00080 2.07473 A17 2.09914 -0.00005 0.00010 -0.00002 0.00007 2.09922 A18 2.05913 0.00006 -0.00014 0.00028 0.00014 2.05928 A19 2.12490 -0.00001 0.00003 -0.00025 -0.00022 2.12469 A20 2.10567 -0.00006 0.00026 0.00020 0.00044 2.10610 A21 2.03936 0.00006 -0.00102 0.00006 -0.00095 2.03842 A22 2.13546 -0.00001 0.00059 -0.00023 0.00039 2.13585 A23 1.85311 -0.00000 -0.00007 -0.00013 -0.00019 1.85291 A24 1.96736 0.00011 -0.00026 0.00021 -0.00005 1.96731 A25 2.23496 -0.00029 0.00041 -0.00105 -0.00063 2.23433 A26 2.08083 0.00018 -0.00015 0.00083 0.00068 2.08151 A27 2.09230 0.00004 -0.00050 0.00048 -0.00003 2.09226 A28 2.06985 -0.00004 -0.00003 -0.00039 -0.00042 2.06943 A29 2.12070 -0.00000 0.00052 -0.00008 0.00044 2.12114 A30 1.96145 -0.00003 -0.00029 0.00015 -0.00014 1.96131 A31 2.18865 -0.00013 0.00006 -0.00060 -0.00054 2.18811 A32 2.13308 0.00016 0.00023 0.00045 0.00068 2.13376 A33 1.96807 -0.00002 -0.00025 0.00018 -0.00007 1.96800 A34 2.16821 -0.00009 0.00002 -0.00030 -0.00028 2.16793 A35 2.14690 0.00011 0.00023 0.00010 0.00033 2.14723 A36 2.15538 -0.00003 0.00053 -0.00009 0.00044 2.15582 A37 2.06254 0.00004 -0.00094 0.00013 -0.00080 2.06173 A38 2.06524 -0.00000 0.00040 -0.00003 0.00036 2.06561 A39 1.84580 0.00012 -0.00053 0.00080 0.00027 1.84607 A40 1.83842 0.00012 -0.00071 0.00082 0.00011 1.83852 D1 -0.62085 0.00002 -0.00178 0.00203 0.00027 -0.62058 D2 2.57901 -0.00001 0.00080 0.00040 0.00121 2.58022 D3 -2.69846 0.00004 -0.00220 0.00134 -0.00085 -2.69932 D4 0.50139 0.00000 0.00038 -0.00029 0.00009 0.50148 D5 1.45672 0.00006 -0.00232 0.00175 -0.00057 1.45615 D6 -1.62661 0.00003 0.00026 0.00012 0.00037 -1.62624 D7 0.85170 -0.00000 0.00158 -0.00314 -0.00156 0.85014 D8 2.97316 0.00005 0.00140 -0.00274 -0.00134 2.97182 D9 -1.20376 0.00002 0.00134 -0.00290 -0.00156 -1.20532 D10 3.00844 -0.00001 0.00232 -0.00272 -0.00040 3.00804 D11 -1.15328 0.00005 0.00215 -0.00233 -0.00018 -1.15346 D12 0.95298 0.00002 0.00209 -0.00249 -0.00040 0.95258 D13 -1.24798 -0.00003 0.00230 -0.00259 -0.00029 -1.24827 D14 0.87348 0.00002 0.00212 -0.00220 -0.00007 0.87341 D15 2.97974 -0.00001 0.00206 -0.00236 -0.00029 2.97945 D16 -1.36970 0.00002 -0.00235 -0.00131 -0.00368 -1.37338 D17 2.78074 -0.00007 -0.00238 -0.00251 -0.00488 2.77585 D18 0.76777 -0.00003 -0.00240 -0.00226 -0.00466 0.76311 D19 0.05457 0.00000 0.00103 0.00042 0.00145 0.05602 D20 -3.08399 0.00001 0.00105 0.00009 0.00114 -3.08285 D21 3.13767 0.00004 -0.00158 0.00206 0.00049 3.13815 D22 -0.00089 0.00004 -0.00156 0.00174 0.00018 -0.00071 D23 -0.59891 0.00003 -0.00095 0.00215 0.00122 -0.59770 D24 2.61973 0.00002 0.00113 0.00178 0.00292 2.62265 D25 -2.73761 0.00006 -0.00064 0.00197 0.00134 -2.73628 D26 0.48103 0.00005 0.00143 0.00160 0.00304 0.48407 D27 1.44383 0.00004 -0.00050 0.00234 0.00185 1.44568 D28 -1.62071 0.00003 0.00158 0.00197 0.00355 -1.61716 D29 1.03815 0.00004 -0.00180 -0.00015 -0.00193 1.03622 D30 -3.12160 0.00006 -0.00224 0.00063 -0.00162 -3.12323 D31 -1.03821 0.00006 -0.00216 -0.00006 -0.00222 -1.04043 D32 -3.04401 0.00009 0.00210 0.00519 0.00729 -3.03672 D33 0.08931 0.00008 0.00173 0.00445 0.00618 0.09549 D34 0.26411 -0.00006 -0.00021 -0.00179 -0.00201 0.26210 D35 -2.90522 -0.00004 -0.00078 -0.00159 -0.00238 -2.90760 D36 -2.88063 -0.00006 -0.00024 -0.00144 -0.00169 -2.88232 D37 0.23322 -0.00004 -0.00081 -0.00125 -0.00206 0.23117 D38 3.13945 -0.00003 0.00050 -0.00088 -0.00038 3.13907 D39 -0.00067 -0.00001 0.00132 0.00041 0.00172 0.00106 D40 0.00094 -0.00002 0.00052 -0.00121 -0.00070 0.00025 D41 -3.13918 -0.00001 0.00133 0.00008 0.00141 -3.13777 D42 0.04183 0.00003 0.00019 0.00035 0.00054 0.04237 D43 -3.07119 0.00001 0.00079 0.00015 0.00093 -3.07026 D44 3.10204 0.00005 -0.00208 0.00075 -0.00132 3.10072 D45 -0.01099 0.00003 -0.00148 0.00055 -0.00092 -0.01191 D46 0.02713 0.00025 0.00554 0.01138 0.01692 0.04405 D47 -3.11815 -0.00001 0.00476 0.00744 0.01220 -3.10595 D48 -3.10699 0.00026 0.00587 0.01206 0.01793 -3.08906 D49 0.03091 0.00000 0.00510 0.00812 0.01321 0.04412 D50 0.02107 -0.00002 0.00110 -0.00090 0.00021 0.02128 D51 -3.12787 -0.00001 -0.00021 -0.00018 -0.00038 -3.12825 D52 -3.12927 -0.00003 0.00071 -0.00169 -0.00098 -3.13024 D53 0.00498 -0.00002 -0.00060 -0.00096 -0.00156 0.00341 D54 -3.13828 0.00001 -0.00009 0.00045 0.00037 -3.13791 D55 0.00190 -0.00001 -0.00087 -0.00079 -0.00166 0.00023 D56 -3.13831 -0.00012 -0.00057 -0.00188 -0.00245 -3.14076 D57 0.00692 0.00013 0.00021 0.00200 0.00221 0.00912 Item Value Threshold Converged? Maximum Force 0.000447 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.044888 0.010000 NO RMS Displacement 0.008214 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507552 0.000000 3 C 1.529244 2.507462 0.000000 4 O 1.432770 2.458927 2.361812 0.000000 5 C 2.465188 1.348022 2.845847 3.660113 0.000000 6 C 2.486259 2.839051 1.509031 3.701244 2.438040 7 O 2.432346 3.752758 1.416677 2.842219 4.174140 8 C 2.407802 3.151830 3.626333 1.363231 4.472867 9 C 2.830144 2.449265 2.477540 4.173249 1.475278 10 C 3.829728 2.433483 4.306394 4.867675 1.489860 11 C 3.725088 4.502539 4.676955 2.384287 5.826996 12 C 2.889303 3.304215 4.330915 2.429796 4.557447 13 O 4.830107 3.597653 4.992484 5.993845 2.366456 14 O 4.337463 2.832337 5.087460 5.128578 2.405777 15 O 3.970975 4.872151 4.513528 2.549118 6.103821 16 O 4.783777 5.449670 5.837809 3.526600 6.794643 17 H 1.103607 2.147632 2.139540 2.071149 2.937281 18 H 2.256779 1.085488 3.460922 2.706321 2.117065 19 H 2.139244 2.797588 1.107469 2.526403 3.135359 20 H 3.430689 3.922895 2.221451 4.548174 3.447234 21 H 2.563527 3.989578 1.928171 2.442504 4.664448 22 H 3.893569 3.400934 3.478578 5.254152 2.209577 23 H 2.674616 2.833688 4.163878 2.782767 3.920898 24 H 3.966192 4.328530 5.384268 3.368981 5.572408 25 H 5.635581 4.296868 5.901672 6.723479 3.187595 26 H 4.944103 5.813021 5.461729 3.519524 7.055715 6 7 8 9 10 6 C 0.000000 7 O 2.391747 0.000000 8 C 4.862872 3.943352 0.000000 9 C 1.340584 3.613890 5.190201 0.000000 10 C 3.790775 5.657981 5.500473 2.590054 0.000000 11 C 6.065282 4.765812 1.499252 6.519506 6.816425 12 C 5.300185 4.714729 1.339938 5.399413 5.410358 13 O 4.100118 6.291624 6.734775 2.782394 1.356945 14 O 4.827688 6.441694 5.527838 3.721757 1.214089 15 O 6.000784 4.481099 2.375171 6.628721 7.178144 16 O 7.187424 5.887228 2.400419 7.575806 7.677537 17 H 2.795670 2.591219 2.588389 3.138524 4.262891 18 H 3.920307 4.639958 3.009803 3.444771 2.626285 19 H 2.136170 2.077835 3.887341 2.932939 4.442714 20 H 1.086239 2.560043 5.727369 2.129915 4.701245 21 H 3.218447 0.971778 3.452413 4.349232 6.123555 22 H 2.119757 4.490520 6.239261 1.084327 2.806741 23 H 4.852363 4.689047 2.137681 4.770814 4.708419 24 H 6.375130 5.670177 2.081949 6.460793 6.312609 25 H 5.068356 7.225319 7.371631 3.753454 1.874421 26 H 6.957149 5.347197 3.192910 7.599915 8.087767 11 12 13 14 15 11 C 0.000000 12 C 2.450939 0.000000 13 O 8.071276 6.656636 0.000000 14 O 6.755053 5.321021 2.252505 0.000000 15 O 1.351365 3.604850 8.358611 7.230587 0.000000 16 O 1.212462 2.841225 8.974111 7.484208 2.254397 17 H 3.982701 2.677152 5.191785 4.788437 4.443354 18 H 4.266085 2.995098 3.956768 2.523483 4.800270 19 H 4.721712 4.794062 5.136309 5.145149 4.318908 20 H 6.854135 6.201403 4.785129 5.802795 6.685395 21 H 4.029892 4.399624 6.898603 6.771394 3.624606 22 H 7.591598 6.357904 2.459309 4.016611 7.712188 23 H 3.466772 1.082630 5.893401 4.678552 4.509605 24 H 2.607131 1.082384 7.579681 6.089724 3.929878 25 H 8.680724 7.218112 0.975862 2.271832 9.017407 26 H 1.864661 4.303720 9.285713 8.076697 0.976141 16 17 18 19 20 16 O 0.000000 17 H 4.904339 0.000000 18 H 5.064351 2.818863 0.000000 19 H 5.924693 3.038198 3.603586 0.000000 20 H 7.988280 3.601035 5.005212 2.767508 0.000000 21 H 5.145430 2.803738 4.715653 2.292133 3.496680 22 H 8.631357 4.088325 4.308949 3.896460 2.489333 23 H 3.923517 2.257837 2.611595 4.771624 5.770120 24 H 2.498200 3.702766 3.883694 5.819246 7.259690 25 H 9.521732 6.001456 4.457477 5.991910 5.757078 26 H 2.271688 5.381141 5.669178 5.222820 7.612233 21 22 23 24 25 21 H 0.000000 22 H 5.302144 0.000000 23 H 4.596449 5.640366 0.000000 24 H 5.272293 7.398613 1.859182 0.000000 25 H 7.795698 3.406189 6.448055 8.075338 0.000000 26 H 4.445479 8.682850 5.285190 4.428587 9.918662 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100697 0.543257 0.335791 2 6 0 -0.916440 -0.519646 0.006578 3 6 0 -0.327488 1.908571 -0.203806 4 8 0 1.393112 0.290836 -0.228812 5 6 0 -2.226226 -0.200859 0.005832 6 6 0 -1.759640 2.185572 0.182698 7 8 0 0.507106 2.940987 0.290707 8 6 0 2.211858 -0.613727 0.379315 9 6 0 -2.653565 1.189118 0.254407 10 6 0 -3.210717 -1.289875 -0.248146 11 6 0 3.577069 -0.665758 -0.238140 12 6 0 1.933993 -1.407853 1.422191 13 8 0 -4.492206 -0.844563 -0.220206 14 8 0 -2.933490 -2.453471 -0.455989 15 8 0 3.734314 0.232454 -1.235474 16 8 0 4.457066 -1.420974 0.115862 17 1 0 0.202680 0.634112 1.430914 18 1 0 -0.597618 -1.541653 -0.172694 19 1 0 -0.264709 1.862009 -1.308514 20 1 0 -2.036763 3.226667 0.321405 21 1 0 1.408478 2.722490 0.000642 22 1 0 -3.699665 1.379927 0.466615 23 1 0 0.969650 -1.433889 1.913569 24 1 0 2.714613 -2.062895 1.787029 25 1 0 -5.048849 -1.627374 -0.392434 26 1 0 4.647729 0.105657 -1.555548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8873495 0.2869786 0.2317463 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.3352529855 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.371594066 A.U. after 10 cycles Convg = 0.9392D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000445826 RMS 0.000109608 Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 3.47D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00257 0.00481 0.01163 0.01718 0.01785 Eigenvalues --- 0.01964 0.02272 0.02312 0.02471 0.02490 Eigenvalues --- 0.02653 0.02761 0.02793 0.02833 0.03315 Eigenvalues --- 0.03961 0.03990 0.04777 0.04974 0.05532 Eigenvalues --- 0.05694 0.06339 0.06392 0.07676 0.07996 Eigenvalues --- 0.13203 0.15872 0.15918 0.15990 0.16001 Eigenvalues --- 0.16023 0.16071 0.16272 0.16692 0.17157 Eigenvalues --- 0.20135 0.20832 0.23322 0.24842 0.24962 Eigenvalues --- 0.25008 0.25040 0.25133 0.25224 0.25623 Eigenvalues --- 0.26843 0.32081 0.34419 0.34469 0.34952 Eigenvalues --- 0.36347 0.40792 0.41236 0.47805 0.48323 Eigenvalues --- 0.48455 0.48849 0.49348 0.50331 0.51471 Eigenvalues --- 0.51936 0.52331 0.55025 0.55714 0.57419 Eigenvalues --- 0.74008 0.76358 0.78014 0.91362 0.92072 Eigenvalues --- 0.93610 1.020591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.468 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.50597 -0.32779 -0.41128 0.15488 0.10415 DIIS coeff's: -0.02288 -0.00304 Cosine: 0.951 > 0.500 Length: 1.217 GDIIS step was calculated using 7 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00742820 RMS(Int)= 0.00002228 Iteration 2 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84886 -0.00016 -0.00018 -0.00010 -0.00028 2.84858 R2 2.88985 -0.00009 -0.00026 -0.00022 -0.00048 2.88937 R3 2.70754 0.00034 0.00015 0.00012 0.00028 2.70782 R4 2.08552 0.00004 0.00008 0.00008 0.00016 2.08567 R5 2.54739 0.00007 0.00009 -0.00006 0.00003 2.54742 R6 2.05127 -0.00020 0.00017 -0.00019 -0.00002 2.05125 R7 2.85166 -0.00007 -0.00011 -0.00007 -0.00018 2.85147 R8 2.67713 0.00004 0.00022 -0.00001 0.00021 2.67734 R9 2.09281 0.00001 0.00004 0.00001 0.00005 2.09286 R10 2.57613 -0.00039 0.00088 -0.00026 0.00062 2.57675 R11 2.78787 -0.00020 0.00047 -0.00023 0.00024 2.78811 R12 2.81543 0.00006 0.00065 0.00002 0.00067 2.81610 R13 2.53334 0.00011 0.00011 -0.00001 0.00011 2.53344 R14 2.05269 -0.00018 0.00022 -0.00019 0.00003 2.05273 R15 1.83639 -0.00003 -0.00010 0.00008 -0.00002 1.83638 R16 2.83318 0.00028 0.00054 0.00008 0.00062 2.83380 R17 2.53212 -0.00005 -0.00005 -0.00010 -0.00015 2.53197 R18 2.04908 -0.00023 0.00001 -0.00015 -0.00014 2.04894 R19 2.56425 0.00045 0.00005 0.00009 0.00014 2.56440 R20 2.29430 -0.00001 0.00012 -0.00007 0.00005 2.29434 R21 2.55371 0.00032 0.00026 0.00011 0.00037 2.55408 R22 2.29122 -0.00009 0.00013 -0.00016 -0.00003 2.29119 R23 2.04587 -0.00018 0.00008 -0.00014 -0.00006 2.04582 R24 2.04541 -0.00011 0.00019 -0.00006 0.00012 2.04553 R25 1.84411 -0.00037 0.00029 -0.00027 0.00002 1.84414 R26 1.84464 -0.00034 0.00028 -0.00026 0.00002 1.84466 A1 1.94282 0.00008 0.00049 0.00013 0.00060 1.94343 A2 1.98049 -0.00001 -0.00014 0.00053 0.00040 1.98089 A3 1.91462 0.00002 -0.00052 0.00046 -0.00006 1.91456 A4 1.84503 -0.00007 0.00008 -0.00066 -0.00057 1.84446 A5 1.87813 -0.00001 -0.00017 0.00006 -0.00010 1.87802 A6 1.89883 -0.00000 0.00028 -0.00060 -0.00032 1.89851 A7 2.08167 -0.00003 -0.00006 -0.00017 -0.00025 2.08143 A8 2.09638 0.00007 0.00007 0.00025 0.00033 2.09671 A9 2.10360 -0.00004 0.00003 -0.00011 -0.00008 2.10351 A10 1.91691 0.00001 0.00024 0.00005 0.00028 1.91719 A11 1.94176 -0.00005 -0.00038 -0.00022 -0.00059 1.94117 A12 1.87398 0.00000 0.00027 -0.00001 0.00026 1.87424 A13 1.91339 0.00006 0.00027 0.00038 0.00066 1.91405 A14 1.89337 -0.00002 -0.00048 0.00016 -0.00032 1.89305 A15 1.92350 0.00000 0.00007 -0.00036 -0.00030 1.92321 A16 2.07473 0.00016 0.00030 0.00014 0.00043 2.07516 A17 2.09922 -0.00003 0.00000 -0.00002 -0.00002 2.09919 A18 2.05928 0.00003 0.00015 -0.00003 0.00013 2.05940 A19 2.12469 -0.00000 -0.00015 0.00004 -0.00010 2.12458 A20 2.10610 -0.00010 -0.00005 -0.00018 -0.00025 2.10586 A21 2.03842 0.00016 -0.00010 0.00051 0.00041 2.03883 A22 2.13585 -0.00006 0.00012 -0.00034 -0.00022 2.13563 A23 1.85291 -0.00001 -0.00024 -0.00003 -0.00026 1.85265 A24 1.96731 0.00003 -0.00003 -0.00019 -0.00022 1.96709 A25 2.23433 -0.00012 -0.00037 0.00004 -0.00034 2.23399 A26 2.08151 0.00009 0.00040 0.00015 0.00055 2.08206 A27 2.09226 0.00009 0.00018 0.00016 0.00033 2.09260 A28 2.06943 -0.00003 -0.00035 0.00006 -0.00029 2.06914 A29 2.12114 -0.00006 0.00018 -0.00025 -0.00007 2.12107 A30 1.96131 0.00003 -0.00008 0.00002 -0.00006 1.96125 A31 2.18811 -0.00003 -0.00048 0.00012 -0.00036 2.18775 A32 2.13376 0.00000 0.00056 -0.00014 0.00042 2.13418 A33 1.96800 -0.00002 -0.00014 -0.00023 -0.00037 1.96762 A34 2.16793 -0.00003 -0.00024 -0.00004 -0.00028 2.16765 A35 2.14723 0.00005 0.00038 0.00028 0.00065 2.14788 A36 2.15582 -0.00008 0.00026 -0.00048 -0.00021 2.15561 A37 2.06173 0.00014 -0.00026 0.00064 0.00038 2.06212 A38 2.06561 -0.00006 -0.00000 -0.00017 -0.00017 2.06544 A39 1.84607 0.00009 0.00050 -0.00009 0.00041 1.84648 A40 1.83852 0.00009 0.00046 -0.00021 0.00024 1.83877 D1 -0.62058 0.00000 0.00016 -0.00004 0.00012 -0.62045 D2 2.58022 -0.00003 -0.00024 0.00046 0.00022 2.58044 D3 -2.69932 0.00005 -0.00019 0.00035 0.00015 -2.69916 D4 0.50148 0.00002 -0.00060 0.00085 0.00025 0.50173 D5 1.45615 0.00005 -0.00008 0.00041 0.00034 1.45649 D6 -1.62624 0.00002 -0.00048 0.00091 0.00043 -1.62581 D7 0.85014 0.00002 -0.00061 0.00004 -0.00058 0.84956 D8 2.97182 0.00006 -0.00036 0.00041 0.00005 2.97187 D9 -1.20532 0.00003 -0.00032 -0.00018 -0.00050 -1.20583 D10 3.00804 0.00000 -0.00044 0.00034 -0.00011 3.00793 D11 -1.15346 0.00004 -0.00018 0.00071 0.00052 -1.15294 D12 0.95258 0.00001 -0.00015 0.00012 -0.00003 0.95255 D13 -1.24827 -0.00004 -0.00016 -0.00065 -0.00080 -1.24908 D14 0.87341 0.00000 0.00010 -0.00028 -0.00018 0.87324 D15 2.97945 -0.00003 0.00013 -0.00086 -0.00072 2.97873 D16 -1.37338 -0.00002 -0.00088 -0.00333 -0.00422 -1.37759 D17 2.77585 -0.00005 -0.00146 -0.00336 -0.00482 2.77104 D18 0.76311 -0.00001 -0.00144 -0.00282 -0.00426 0.75885 D19 0.05602 -0.00000 0.00087 -0.00020 0.00068 0.05669 D20 -3.08285 0.00001 0.00076 0.00039 0.00114 -3.08170 D21 3.13815 0.00003 0.00128 -0.00069 0.00060 3.13875 D22 -0.00071 0.00004 0.00116 -0.00010 0.00107 0.00035 D23 -0.59770 0.00002 0.00025 0.00040 0.00066 -0.59704 D24 2.62265 -0.00000 0.00081 0.00058 0.00139 2.62404 D25 -2.73628 0.00005 0.00039 0.00039 0.00079 -2.73549 D26 0.48407 0.00002 0.00095 0.00057 0.00152 0.48559 D27 1.44568 0.00002 0.00044 0.00051 0.00095 1.44662 D28 -1.61716 -0.00000 0.00100 0.00068 0.00168 -1.61548 D29 1.03622 0.00005 0.00121 0.00201 0.00323 1.03945 D30 -3.12323 0.00006 0.00145 0.00219 0.00364 -3.11959 D31 -1.04043 0.00008 0.00108 0.00240 0.00348 -1.03695 D32 -3.03672 0.00008 0.00404 0.00342 0.00746 -3.02926 D33 0.09549 0.00008 0.00376 0.00276 0.00652 0.10200 D34 0.26210 -0.00002 -0.00152 0.00052 -0.00100 0.26110 D35 -2.90760 -0.00002 -0.00134 -0.00061 -0.00195 -2.90955 D36 -2.88232 -0.00003 -0.00140 -0.00009 -0.00149 -2.88381 D37 0.23117 -0.00003 -0.00122 -0.00122 -0.00244 0.22873 D38 3.13907 0.00003 0.00085 -0.00062 0.00023 3.13930 D39 0.00106 -0.00008 -0.00049 -0.00063 -0.00112 -0.00006 D40 0.00025 0.00004 0.00073 -0.00003 0.00070 0.00095 D41 -3.13777 -0.00008 -0.00060 -0.00004 -0.00064 -3.13841 D42 0.04237 0.00001 0.00087 -0.00063 0.00024 0.04261 D43 -3.07026 0.00001 0.00069 0.00054 0.00122 -3.06904 D44 3.10072 0.00004 0.00027 -0.00077 -0.00050 3.10022 D45 -0.01191 0.00004 0.00009 0.00039 0.00048 -0.01143 D46 0.04405 0.00009 0.00764 0.00577 0.01341 0.05746 D47 -3.10595 0.00007 0.00645 0.00621 0.01266 -3.09329 D48 -3.08906 0.00010 0.00790 0.00636 0.01426 -3.07480 D49 0.04412 0.00008 0.00671 0.00680 0.01351 0.05763 D50 0.02128 -0.00003 -0.00050 -0.00049 -0.00099 0.02029 D51 -3.12825 -0.00002 -0.00015 -0.00076 -0.00091 -3.12916 D52 -3.13024 -0.00004 -0.00080 -0.00119 -0.00199 -3.13223 D53 0.00341 -0.00002 -0.00045 -0.00146 -0.00191 0.00150 D54 -3.13791 -0.00004 -0.00088 0.00022 -0.00066 -3.13857 D55 0.00023 0.00007 0.00041 0.00023 0.00064 0.00087 D56 -3.14076 -0.00000 -0.00061 0.00030 -0.00031 -3.14107 D57 0.00912 0.00002 0.00057 -0.00013 0.00044 0.00956 Item Value Threshold Converged? Maximum Force 0.000446 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.040211 0.010000 NO RMS Displacement 0.007430 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507403 0.000000 3 C 1.528989 2.507645 0.000000 4 O 1.432916 2.459242 2.361209 0.000000 5 C 2.464893 1.348039 2.846034 3.660251 0.000000 6 C 2.486214 2.839449 1.508934 3.700912 2.438434 7 O 2.431728 3.752574 1.416787 2.840635 4.174303 8 C 2.408516 3.154978 3.625427 1.363559 4.475629 9 C 2.829821 2.449375 2.477329 4.172966 1.475405 10 C 3.829851 2.433898 4.307219 4.868558 1.490213 11 C 3.725436 4.507661 4.674378 2.384662 5.831560 12 C 2.890106 3.306798 4.330636 2.429820 4.560080 13 O 4.830100 3.598018 4.993070 5.994464 2.366770 14 O 4.337416 2.832481 5.088076 5.129411 2.405899 15 O 3.969836 4.880223 4.507379 2.549328 6.110861 16 O 4.784439 5.452862 5.836279 3.526708 6.797690 17 H 1.103690 2.147520 2.139302 2.071105 2.937113 18 H 2.256838 1.085476 3.461175 2.707082 2.117019 19 H 2.139238 2.798360 1.107494 2.525853 3.136197 20 H 3.431050 3.923366 2.221648 4.548065 3.447506 21 H 2.564068 3.989886 1.928079 2.441618 4.664759 22 H 3.893413 3.400991 3.478277 5.253901 2.209446 23 H 2.675277 2.834107 4.164391 2.782339 3.921961 24 H 3.966999 4.331936 5.383685 3.369353 5.575873 25 H 5.635885 4.297580 5.902486 6.724570 3.188142 26 H 4.943090 5.820985 5.455501 3.519658 7.062824 6 7 8 9 10 6 C 0.000000 7 O 2.392310 0.000000 8 C 4.862877 3.939259 0.000000 9 C 1.340640 3.614178 5.191475 0.000000 10 C 3.791516 5.658653 5.504681 2.590399 0.000000 11 C 6.063743 4.757500 1.499583 6.520737 6.824154 12 C 5.301083 4.711925 1.339859 5.401325 5.413850 13 O 4.100622 6.292313 6.738503 2.782636 1.357020 14 O 4.828269 6.442004 5.532735 3.721994 1.214113 15 O 5.995790 4.463917 2.375317 6.629136 7.190992 16 O 7.186868 5.882063 2.400530 7.576981 7.682698 17 H 2.796030 2.590265 2.587472 3.138702 4.262681 18 H 3.920685 4.639702 3.014694 3.444850 2.626573 19 H 2.135868 2.077740 3.887305 2.932857 4.444654 20 H 1.086257 2.561562 5.727053 2.129856 4.701691 21 H 3.218672 0.971768 3.448962 4.349401 6.124364 22 H 2.119702 4.491046 6.240820 1.084251 2.806410 23 H 4.854188 4.688558 2.137463 4.772747 4.709041 24 H 6.375741 5.666232 2.082168 6.462937 6.317569 25 H 5.068931 7.226154 7.376279 3.753751 1.874774 26 H 6.951889 5.330082 3.193279 7.600230 8.101117 11 12 13 14 15 11 C 0.000000 12 C 2.451554 0.000000 13 O 8.077980 6.660063 0.000000 14 O 6.764947 5.324832 2.252856 0.000000 15 O 1.351561 3.604874 8.369486 7.247726 0.000000 16 O 1.212446 2.842114 8.978774 7.490640 2.254954 17 H 3.980283 2.677004 5.191641 4.788006 4.436456 18 H 4.274762 2.998782 3.957078 2.523528 4.814523 19 H 4.720928 4.794300 5.137840 5.146928 4.317561 20 H 6.851206 6.202356 4.785206 5.803156 6.676938 21 H 4.021116 4.398091 6.899218 6.771929 3.604583 22 H 7.593013 6.360468 2.458728 4.016386 7.712436 23 H 3.467226 1.082599 5.894640 4.678367 4.509315 24 H 2.608318 1.082449 7.584452 6.095655 3.930525 25 H 8.689214 7.222279 0.975874 2.272738 9.031324 26 H 1.865005 4.304283 9.297127 8.094735 0.976154 16 17 18 19 20 16 O 0.000000 17 H 4.904032 0.000000 18 H 5.069644 2.818787 0.000000 19 H 5.923567 3.038150 3.604508 0.000000 20 H 7.987101 3.602073 5.005651 2.766862 0.000000 21 H 5.140495 2.804886 4.715967 2.290514 3.497463 22 H 8.632897 4.089068 4.308931 3.895851 2.489092 23 H 3.924319 2.259210 2.611198 4.771924 5.772641 24 H 2.500056 3.701996 3.888942 5.819594 7.260060 25 H 9.527748 6.001524 4.458239 5.993783 5.757127 26 H 2.272758 5.374798 5.683437 5.220901 7.603250 21 22 23 24 25 21 H 0.000000 22 H 5.302425 0.000000 23 H 4.597383 5.643175 0.000000 24 H 5.269665 7.401495 1.859116 0.000000 25 H 7.796527 3.405579 6.449463 8.081224 0.000000 26 H 4.425958 8.683002 5.285444 4.429978 9.933437 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100423 0.538591 0.333954 2 6 0 -0.919554 -0.521168 0.004075 3 6 0 -0.324165 1.905999 -0.202450 4 8 0 1.391933 0.284449 -0.232317 5 6 0 -2.228489 -0.198837 0.005214 6 6 0 -1.755268 2.186468 0.185055 7 8 0 0.514497 2.934467 0.293719 8 6 0 2.211884 -0.619385 0.376005 9 6 0 -2.651773 1.192179 0.255658 10 6 0 -3.216629 -1.285193 -0.248058 11 6 0 3.579303 -0.665284 -0.237842 12 6 0 1.933304 -1.416230 1.416512 13 8 0 -4.496848 -0.836119 -0.218440 14 8 0 -2.942489 -2.449185 -0.457917 15 8 0 3.741368 0.247665 -1.221190 16 8 0 4.456478 -1.427312 0.108429 17 1 0 0.203921 0.627156 1.429205 18 1 0 -0.603778 -1.543770 -0.177114 19 1 0 -0.262161 1.861872 -1.307326 20 1 0 -2.029992 3.228081 0.324780 21 1 0 1.414309 2.714918 -0.000339 22 1 0 -3.697408 1.385543 0.467455 23 1 0 0.967965 -1.444848 1.905718 24 1 0 2.714128 -2.070856 1.781852 25 1 0 -5.056289 -1.616903 -0.390872 26 1 0 4.655574 0.124233 -1.540357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8896624 0.2866375 0.2315008 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.2552883465 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.371600603 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000664930 RMS 0.000106509 Step number 13 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.83D+00 RLast= 3.11D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00267 0.00330 0.01031 0.01697 0.01781 Eigenvalues --- 0.01968 0.02249 0.02310 0.02489 0.02506 Eigenvalues --- 0.02652 0.02762 0.02781 0.02833 0.03307 Eigenvalues --- 0.03959 0.03989 0.04747 0.04972 0.05678 Eigenvalues --- 0.05764 0.06278 0.06382 0.07689 0.08018 Eigenvalues --- 0.13076 0.15841 0.15933 0.15992 0.16007 Eigenvalues --- 0.16023 0.16049 0.16140 0.16458 0.17122 Eigenvalues --- 0.20100 0.20676 0.23245 0.24665 0.24989 Eigenvalues --- 0.24999 0.25047 0.25125 0.25151 0.25574 Eigenvalues --- 0.27301 0.32193 0.34441 0.34460 0.34827 Eigenvalues --- 0.36325 0.40877 0.42315 0.47898 0.48346 Eigenvalues --- 0.48449 0.48811 0.49356 0.50536 0.51464 Eigenvalues --- 0.51842 0.51969 0.54827 0.55886 0.56718 Eigenvalues --- 0.74706 0.76389 0.78665 0.88291 0.92069 Eigenvalues --- 0.93237 1.080271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.205 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.23670 -1.21327 -0.28030 0.21236 0.05149 DIIS coeff's: 0.02375 -0.03493 -0.00338 0.00721 0.01364 DIIS coeff's: -0.02285 0.00958 Cosine: 0.724 > 0.500 Length: 1.675 GDIIS step was calculated using 12 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00988556 RMS(Int)= 0.00003888 Iteration 2 RMS(Cart)= 0.00006662 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84858 -0.00014 -0.00042 -0.00020 -0.00062 2.84796 R2 2.88937 0.00003 -0.00022 0.00033 0.00008 2.88946 R3 2.70782 0.00027 0.00044 0.00029 0.00073 2.70855 R4 2.08567 -0.00001 0.00019 -0.00018 0.00001 2.08568 R5 2.54742 0.00006 0.00011 0.00005 0.00017 2.54760 R6 2.05125 -0.00019 -0.00045 0.00012 -0.00033 2.05092 R7 2.85147 -0.00006 -0.00023 -0.00006 -0.00029 2.85118 R8 2.67734 -0.00001 0.00012 -0.00003 0.00009 2.67743 R9 2.09286 -0.00000 0.00002 0.00001 0.00003 2.09289 R10 2.57675 -0.00066 -0.00003 -0.00053 -0.00056 2.57619 R11 2.78811 -0.00027 -0.00028 -0.00019 -0.00046 2.78765 R12 2.81610 -0.00013 0.00037 -0.00025 0.00013 2.81622 R13 2.53344 0.00008 0.00015 0.00008 0.00025 2.53369 R14 2.05273 -0.00020 -0.00037 0.00001 -0.00036 2.05237 R15 1.83638 -0.00001 -0.00001 0.00000 -0.00001 1.83637 R16 2.83380 0.00008 0.00057 -0.00002 0.00055 2.83435 R17 2.53197 -0.00003 -0.00016 0.00004 -0.00012 2.53185 R18 2.04894 -0.00018 -0.00055 0.00018 -0.00037 2.04856 R19 2.56440 0.00033 0.00027 0.00018 0.00045 2.56485 R20 2.29434 -0.00011 -0.00002 -0.00005 -0.00007 2.29427 R21 2.55408 0.00017 0.00038 0.00011 0.00048 2.55456 R22 2.29119 -0.00019 -0.00014 -0.00010 -0.00023 2.29096 R23 2.04582 -0.00015 -0.00044 0.00018 -0.00026 2.04556 R24 2.04553 -0.00015 -0.00019 -0.00001 -0.00020 2.04534 R25 1.84414 -0.00039 -0.00040 -0.00014 -0.00054 1.84360 R26 1.84466 -0.00035 -0.00037 -0.00010 -0.00047 1.84419 A1 1.94343 0.00003 0.00074 0.00010 0.00080 1.94423 A2 1.98089 -0.00003 0.00026 -0.00040 -0.00012 1.98077 A3 1.91456 0.00001 0.00022 -0.00011 0.00013 1.91469 A4 1.84446 -0.00001 -0.00069 0.00014 -0.00052 1.84394 A5 1.87802 0.00000 -0.00005 0.00021 0.00017 1.87819 A6 1.89851 -0.00001 -0.00056 0.00009 -0.00047 1.89804 A7 2.08143 -0.00003 -0.00014 -0.00009 -0.00027 2.08116 A8 2.09671 0.00004 0.00056 -0.00011 0.00046 2.09716 A9 2.10351 -0.00002 -0.00033 0.00014 -0.00019 2.10332 A10 1.91719 -0.00000 0.00054 -0.00005 0.00044 1.91762 A11 1.94117 -0.00001 -0.00037 -0.00019 -0.00054 1.94063 A12 1.87424 -0.00002 -0.00001 -0.00022 -0.00022 1.87403 A13 1.91405 0.00002 0.00056 0.00014 0.00073 1.91478 A14 1.89305 -0.00000 -0.00040 0.00007 -0.00030 1.89275 A15 1.92321 0.00001 -0.00037 0.00025 -0.00012 1.92309 A16 2.07516 0.00006 0.00074 0.00010 0.00084 2.07600 A17 2.09919 0.00002 -0.00003 0.00020 0.00016 2.09936 A18 2.05940 -0.00001 0.00020 -0.00027 -0.00007 2.05933 A19 2.12458 -0.00001 -0.00017 0.00007 -0.00009 2.12449 A20 2.10586 -0.00007 -0.00044 0.00007 -0.00040 2.10546 A21 2.03883 0.00013 0.00110 -0.00001 0.00110 2.03993 A22 2.13563 -0.00006 -0.00061 -0.00009 -0.00069 2.13494 A23 1.85265 -0.00001 -0.00029 -0.00003 -0.00032 1.85233 A24 1.96709 0.00004 -0.00017 0.00018 0.00000 1.96709 A25 2.23399 -0.00007 -0.00048 0.00012 -0.00036 2.23363 A26 2.08206 0.00002 0.00065 -0.00029 0.00035 2.08241 A27 2.09260 0.00007 0.00063 -0.00008 0.00054 2.09314 A28 2.06914 -0.00000 -0.00026 0.00014 -0.00011 2.06903 A29 2.12107 -0.00006 -0.00040 -0.00006 -0.00045 2.12062 A30 1.96125 0.00004 0.00029 -0.00030 -0.00000 1.96124 A31 2.18775 0.00005 -0.00037 0.00032 -0.00004 2.18771 A32 2.13418 -0.00009 0.00007 -0.00002 0.00005 2.13423 A33 1.96762 0.00005 -0.00012 -0.00004 -0.00016 1.96746 A34 2.16765 0.00007 -0.00031 0.00048 0.00017 2.16782 A35 2.14788 -0.00011 0.00042 -0.00044 -0.00002 2.14786 A36 2.15561 -0.00007 -0.00056 -0.00013 -0.00068 2.15492 A37 2.06212 0.00011 0.00098 0.00010 0.00108 2.06320 A38 2.06544 -0.00004 -0.00042 0.00002 -0.00040 2.06504 A39 1.84648 0.00003 0.00085 -0.00047 0.00038 1.84685 A40 1.83877 0.00006 0.00077 -0.00012 0.00065 1.83941 D1 -0.62045 0.00001 0.00086 0.00016 0.00105 -0.61940 D2 2.58044 -0.00000 -0.00050 0.00145 0.00097 2.58141 D3 -2.69916 0.00002 0.00105 0.00018 0.00124 -2.69792 D4 0.50173 0.00001 -0.00032 0.00147 0.00116 0.50289 D5 1.45649 0.00004 0.00142 0.00042 0.00184 1.45833 D6 -1.62581 0.00003 0.00005 0.00171 0.00176 -1.62405 D7 0.84956 0.00000 -0.00114 -0.00016 -0.00131 0.84824 D8 2.97187 0.00002 -0.00030 -0.00015 -0.00046 2.97141 D9 -1.20583 0.00002 -0.00097 -0.00010 -0.00106 -1.20689 D10 3.00793 -0.00002 -0.00083 -0.00050 -0.00133 3.00660 D11 -1.15294 -0.00000 0.00001 -0.00048 -0.00048 -1.15341 D12 0.95255 -0.00000 -0.00066 -0.00043 -0.00108 0.95147 D13 -1.24908 -0.00003 -0.00182 -0.00023 -0.00205 -1.25112 D14 0.87324 -0.00001 -0.00098 -0.00021 -0.00120 0.87204 D15 2.97873 -0.00001 -0.00165 -0.00016 -0.00180 2.97693 D16 -1.37759 -0.00001 -0.00442 -0.00064 -0.00507 -1.38266 D17 2.77104 -0.00002 -0.00502 -0.00062 -0.00563 2.76541 D18 0.75885 -0.00002 -0.00435 -0.00098 -0.00533 0.75352 D19 0.05669 -0.00000 0.00002 -0.00001 0.00003 0.05672 D20 -3.08170 0.00000 0.00051 0.00023 0.00075 -3.08095 D21 3.13875 0.00001 0.00143 -0.00132 0.00013 3.13888 D22 0.00035 0.00002 0.00192 -0.00108 0.00085 0.00120 D23 -0.59704 0.00002 0.00111 0.00005 0.00117 -0.59586 D24 2.62404 0.00000 0.00057 0.00041 0.00098 2.62502 D25 -2.73549 0.00001 0.00085 0.00024 0.00109 -2.73440 D26 0.48559 -0.00000 0.00031 0.00059 0.00089 0.48648 D27 1.44662 -0.00000 0.00117 -0.00019 0.00098 1.44761 D28 -1.61548 -0.00002 0.00063 0.00016 0.00079 -1.61470 D29 1.03945 0.00003 0.00390 0.00136 0.00528 1.04473 D30 -3.11959 0.00004 0.00471 0.00127 0.00596 -3.11363 D31 -1.03695 0.00005 0.00438 0.00159 0.00597 -1.03098 D32 -3.02926 0.00008 0.00796 0.00323 0.01119 -3.01807 D33 0.10200 0.00007 0.00689 0.00324 0.01013 0.11213 D34 0.26110 0.00000 -0.00050 -0.00014 -0.00065 0.26045 D35 -2.90955 0.00000 -0.00140 0.00010 -0.00131 -2.91086 D36 -2.88381 -0.00000 -0.00101 -0.00039 -0.00140 -2.88521 D37 0.22873 -0.00000 -0.00191 -0.00015 -0.00207 0.22666 D38 3.13930 -0.00001 -0.00014 -0.00094 -0.00107 3.13823 D39 -0.00006 -0.00004 -0.00068 -0.00088 -0.00156 -0.00162 D40 0.00095 -0.00000 0.00036 -0.00069 -0.00034 0.00062 D41 -3.13841 -0.00003 -0.00018 -0.00064 -0.00082 -3.13923 D42 0.04261 0.00000 -0.00014 0.00017 0.00003 0.04264 D43 -3.06904 -0.00000 0.00079 -0.00007 0.00071 -3.06833 D44 3.10022 0.00002 0.00051 -0.00020 0.00032 3.10053 D45 -0.01143 0.00002 0.00144 -0.00044 0.00100 -0.01043 D46 0.05746 0.00006 0.01362 0.00307 0.01668 0.07414 D47 -3.09329 0.00003 0.01198 0.00284 0.01481 -3.07848 D48 -3.07480 0.00006 0.01458 0.00305 0.01764 -3.05715 D49 0.05763 0.00003 0.01294 0.00283 0.01577 0.07341 D50 0.02029 -0.00001 -0.00158 0.00106 -0.00052 0.01977 D51 -3.12916 -0.00000 -0.00104 0.00039 -0.00065 -3.12982 D52 -3.13223 -0.00001 -0.00272 0.00107 -0.00164 -3.13387 D53 0.00150 -0.00000 -0.00217 0.00040 -0.00177 -0.00027 D54 -3.13857 0.00000 0.00001 0.00025 0.00026 -3.13831 D55 0.00087 0.00003 0.00053 0.00019 0.00073 0.00160 D56 -3.14107 -0.00001 -0.00066 -0.00017 -0.00083 3.14129 D57 0.00956 0.00002 0.00097 0.00005 0.00102 0.01058 Item Value Threshold Converged? Maximum Force 0.000665 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.054683 0.010000 NO RMS Displacement 0.009889 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507073 0.000000 3 C 1.529034 2.508095 0.000000 4 O 1.433300 2.459181 2.361078 0.000000 5 C 2.464489 1.348130 2.846143 3.660011 0.000000 6 C 2.486505 2.840044 1.508779 3.700966 2.438708 7 O 2.431356 3.752473 1.416836 2.840084 4.174280 8 C 2.409192 3.158057 3.624376 1.363260 4.478457 9 C 2.829489 2.449351 2.477024 4.172562 1.475159 10 C 3.829491 2.433980 4.307687 4.868520 1.490281 11 C 3.725586 4.513742 4.670902 2.384668 5.836894 12 C 2.891085 3.308629 4.330898 2.429279 4.562668 13 O 4.829904 3.598336 4.993651 5.994605 2.367019 14 O 4.337039 2.832449 5.088537 5.129370 2.405902 15 O 3.968642 4.890818 4.499711 2.550073 6.119832 16 O 4.785084 5.456922 5.834064 3.526310 6.801617 17 H 1.103695 2.147328 2.139469 2.071101 2.937551 18 H 2.256680 1.085299 3.461745 2.707445 2.116842 19 H 2.139123 2.799337 1.107509 2.524814 3.136908 20 H 3.431744 3.923798 2.222082 4.548696 3.447247 21 H 2.565686 3.990940 1.927897 2.442639 4.665307 22 H 3.893087 3.400834 3.477669 5.253407 2.208995 23 H 2.675902 2.831999 4.165788 2.780993 3.921824 24 H 3.967771 4.334893 5.383312 3.369285 5.579467 25 H 5.635620 4.297879 5.903035 6.724786 3.188287 26 H 4.941772 5.831417 5.447363 3.519990 7.071837 6 7 8 9 10 6 C 0.000000 7 O 2.392834 0.000000 8 C 4.863056 3.935187 0.000000 9 C 1.340770 3.614374 5.192757 0.000000 10 C 3.791860 5.658859 5.508620 2.590176 0.000000 11 C 6.061623 4.747441 1.499874 6.521860 6.832930 12 C 5.303048 4.710251 1.339796 5.403786 5.416575 13 O 4.100952 6.292804 6.742194 2.782543 1.357261 14 O 4.828580 6.442064 5.537566 3.721719 1.214077 15 O 5.989481 4.442597 2.375645 6.629564 7.206761 16 O 7.186084 5.875629 2.400794 7.578336 7.688967 17 H 2.797582 2.589412 2.586298 3.139887 4.262676 18 H 3.921116 4.639604 3.019653 3.444536 2.626362 19 H 2.135522 2.077711 3.886196 2.932688 4.446210 20 H 1.086067 2.563527 5.727027 2.129416 4.701285 21 H 3.218791 0.971763 3.446530 4.349601 6.125098 22 H 2.119391 4.491196 6.242329 1.084053 2.805715 23 H 4.857570 4.690281 2.136901 4.775133 4.707089 24 H 6.377056 5.662772 2.082690 6.465470 6.322202 25 H 5.069049 7.226505 7.380519 3.753395 1.875036 26 H 6.944889 5.308261 3.193718 7.600313 8.117621 11 12 13 14 15 11 C 0.000000 12 C 2.452010 0.000000 13 O 8.085771 6.663047 0.000000 14 O 6.776708 5.327534 2.253070 0.000000 15 O 1.351817 3.604781 8.383149 7.269282 0.000000 16 O 1.212322 2.843305 8.984612 7.498900 2.255063 17 H 3.976557 2.677607 5.191918 4.787733 4.427234 18 H 4.285535 3.000712 3.957103 2.523284 4.833409 19 H 4.718844 4.793860 5.139646 5.148448 4.315429 20 H 6.847542 6.204553 4.784519 5.802806 6.666529 21 H 4.011131 4.398842 6.899920 6.772734 3.580035 22 H 7.594242 6.363599 2.457845 4.015750 7.712529 23 H 3.467298 1.082461 5.893948 4.674508 4.508688 24 H 2.609914 1.082346 7.589042 6.101171 3.931374 25 H 8.698790 7.225318 0.975591 2.273301 9.048488 26 H 1.865490 4.304673 9.311527 8.117666 0.975905 16 17 18 19 20 16 O 0.000000 17 H 4.903026 0.000000 18 H 5.076689 2.818144 0.000000 19 H 5.920983 3.038064 3.605796 0.000000 20 H 7.985577 3.604100 5.005928 2.766797 0.000000 21 H 5.134882 2.807137 4.717290 2.288031 3.498395 22 H 8.634610 4.090663 4.308424 3.895092 2.487969 23 H 3.925288 2.262663 2.605769 4.771453 5.777124 24 H 2.503093 3.701167 3.893210 5.819209 7.261195 25 H 9.534882 6.001489 4.458383 5.995769 5.756157 26 H 2.273482 5.365842 5.702495 5.217837 7.591761 21 22 23 24 25 21 H 0.000000 22 H 5.302428 0.000000 23 H 4.601614 5.646522 0.000000 24 H 5.268775 7.404780 1.858688 0.000000 25 H 7.797197 3.404406 6.447885 8.086348 0.000000 26 H 4.401348 8.682754 5.285293 4.431668 9.951828 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100117 0.532708 0.332292 2 6 0 -0.923338 -0.523088 0.001982 3 6 0 -0.320044 1.902930 -0.200533 4 8 0 1.390255 0.275584 -0.236725 5 6 0 -2.231210 -0.196104 0.004485 6 6 0 -1.750002 2.187641 0.187507 7 8 0 0.523157 2.926728 0.297739 8 6 0 2.211363 -0.627186 0.370949 9 6 0 -2.649535 1.195821 0.256761 10 6 0 -3.223392 -1.278965 -0.248347 11 6 0 3.581837 -0.664420 -0.237357 12 6 0 1.931739 -1.428849 1.407385 13 8 0 -4.502299 -0.825634 -0.216032 14 8 0 -2.953372 -2.443474 -0.460457 15 8 0 3.750591 0.267531 -1.201929 16 8 0 4.456160 -1.433897 0.099081 17 1 0 0.206132 0.618456 1.427531 18 1 0 -0.611563 -1.546461 -0.180712 19 1 0 -0.258468 1.861156 -1.305539 20 1 0 -2.022239 3.229458 0.329093 21 1 0 1.421008 2.706715 -0.001899 22 1 0 -3.694408 1.392485 0.468270 23 1 0 0.964660 -1.461938 1.892549 24 1 0 2.712560 -2.082772 1.773684 25 1 0 -5.064749 -1.603982 -0.388083 26 1 0 4.665922 0.149250 -1.519056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8926752 0.2862552 0.2312002 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.2053299470 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -838.371606000 A.U. after 10 cycles Convg = 0.9878D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000530385 RMS 0.000064922 Step number 14 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D+00 RLast= 3.92D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00248 0.00317 0.01002 0.01659 0.01764 Eigenvalues --- 0.01967 0.02234 0.02362 0.02491 0.02530 Eigenvalues --- 0.02657 0.02763 0.02780 0.02834 0.03230 Eigenvalues --- 0.03949 0.03989 0.04709 0.04983 0.05676 Eigenvalues --- 0.05842 0.06299 0.06421 0.07689 0.08021 Eigenvalues --- 0.13136 0.15413 0.15904 0.15941 0.15995 Eigenvalues --- 0.16017 0.16047 0.16081 0.16356 0.17298 Eigenvalues --- 0.20090 0.20673 0.23147 0.24518 0.24967 Eigenvalues --- 0.25006 0.25050 0.25129 0.25276 0.25725 Eigenvalues --- 0.27576 0.32177 0.34436 0.34481 0.34794 Eigenvalues --- 0.36324 0.40888 0.43079 0.47587 0.48312 Eigenvalues --- 0.48395 0.48599 0.49212 0.49834 0.50732 Eigenvalues --- 0.51485 0.51965 0.53618 0.55418 0.56166 Eigenvalues --- 0.70900 0.76329 0.78056 0.80856 0.92070 Eigenvalues --- 0.93174 1.027041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.314 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47158 -0.49315 -0.29658 0.23743 0.19717 DIIS coeff's: -0.06470 -0.07002 0.01691 0.00164 -0.00029 Cosine: 0.954 > 0.500 Length: 1.413 GDIIS step was calculated using 10 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00264072 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84796 -0.00001 -0.00019 0.00004 -0.00014 2.84781 R2 2.88946 0.00001 0.00021 -0.00009 0.00013 2.88958 R3 2.70855 0.00008 0.00027 0.00014 0.00041 2.70895 R4 2.08568 -0.00002 -0.00005 -0.00002 -0.00007 2.08561 R5 2.54760 0.00001 0.00002 0.00007 0.00009 2.54769 R6 2.05092 -0.00007 -0.00024 0.00004 -0.00020 2.05071 R7 2.85118 -0.00002 -0.00007 -0.00005 -0.00012 2.85106 R8 2.67743 -0.00004 -0.00008 -0.00002 -0.00010 2.67734 R9 2.09289 -0.00001 -0.00001 -0.00001 -0.00003 2.09286 R10 2.57619 -0.00053 -0.00079 -0.00027 -0.00106 2.57512 R11 2.78765 -0.00016 -0.00048 -0.00006 -0.00054 2.78710 R12 2.81622 -0.00017 -0.00032 -0.00010 -0.00042 2.81581 R13 2.53369 0.00000 0.00004 0.00002 0.00006 2.53375 R14 2.05237 -0.00007 -0.00029 0.00005 -0.00024 2.05213 R15 1.83637 0.00000 0.00005 -0.00006 -0.00000 1.83636 R16 2.83435 -0.00012 -0.00005 -0.00011 -0.00016 2.83419 R17 2.53185 0.00003 -0.00004 0.00013 0.00009 2.53194 R18 2.04856 -0.00004 -0.00016 0.00002 -0.00014 2.04843 R19 2.56485 0.00014 0.00020 0.00015 0.00035 2.56520 R20 2.29427 -0.00011 -0.00011 -0.00000 -0.00011 2.29416 R21 2.55456 0.00003 0.00008 0.00010 0.00019 2.55475 R22 2.29096 -0.00009 -0.00019 0.00007 -0.00012 2.29084 R23 2.04556 -0.00004 -0.00015 0.00005 -0.00011 2.04545 R24 2.04534 -0.00008 -0.00019 -0.00003 -0.00022 2.04511 R25 1.84360 -0.00014 -0.00041 0.00007 -0.00034 1.84326 R26 1.84419 -0.00014 -0.00037 0.00004 -0.00033 1.84387 A1 1.94423 -0.00003 0.00011 -0.00001 0.00010 1.94433 A2 1.98077 0.00003 0.00001 -0.00009 -0.00009 1.98068 A3 1.91469 0.00000 0.00037 -0.00001 0.00036 1.91505 A4 1.84394 -0.00002 -0.00029 -0.00015 -0.00045 1.84349 A5 1.87819 0.00003 0.00019 0.00027 0.00046 1.87865 A6 1.89804 -0.00002 -0.00041 0.00001 -0.00039 1.89765 A7 2.08116 0.00001 -0.00008 0.00016 0.00009 2.08125 A8 2.09716 -0.00000 0.00015 -0.00010 0.00005 2.09721 A9 2.10332 -0.00001 -0.00010 -0.00004 -0.00014 2.10319 A10 1.91762 -0.00002 0.00008 0.00003 0.00011 1.91773 A11 1.94063 0.00002 -0.00002 0.00004 0.00002 1.94064 A12 1.87403 -0.00001 -0.00027 -0.00010 -0.00037 1.87366 A13 1.91478 -0.00001 0.00017 -0.00010 0.00007 1.91485 A14 1.89275 0.00001 0.00014 -0.00009 0.00005 1.89280 A15 1.92309 0.00000 -0.00011 0.00022 0.00011 1.92320 A16 2.07600 -0.00007 0.00012 -0.00011 0.00001 2.07601 A17 2.09936 0.00001 0.00009 -0.00004 0.00005 2.09941 A18 2.05933 -0.00002 -0.00014 0.00001 -0.00012 2.05921 A19 2.12449 0.00001 0.00005 0.00003 0.00007 2.12456 A20 2.10546 0.00001 -0.00013 0.00011 -0.00001 2.10545 A21 2.03993 0.00001 0.00054 -0.00025 0.00029 2.04022 A22 2.13494 -0.00002 -0.00039 0.00013 -0.00026 2.13468 A23 1.85233 0.00003 0.00001 0.00016 0.00017 1.85250 A24 1.96709 0.00001 0.00004 0.00004 0.00008 1.96718 A25 2.23363 0.00004 0.00003 0.00019 0.00022 2.23385 A26 2.08241 -0.00006 -0.00007 -0.00023 -0.00031 2.08210 A27 2.09314 0.00001 0.00014 -0.00003 0.00011 2.09325 A28 2.06903 0.00001 0.00015 -0.00004 0.00011 2.06914 A29 2.12062 -0.00002 -0.00031 0.00010 -0.00021 2.12041 A30 1.96124 0.00003 0.00003 0.00006 0.00009 1.96134 A31 2.18771 0.00007 0.00028 0.00003 0.00031 2.18801 A32 2.13423 -0.00010 -0.00031 -0.00009 -0.00040 2.13383 A33 1.96746 0.00000 0.00002 -0.00014 -0.00012 1.96734 A34 2.16782 0.00007 0.00023 0.00010 0.00033 2.16815 A35 2.14786 -0.00007 -0.00025 0.00004 -0.00021 2.14764 A36 2.15492 -0.00002 -0.00047 0.00021 -0.00026 2.15467 A37 2.06320 0.00002 0.00064 -0.00024 0.00040 2.06359 A38 2.06504 -0.00001 -0.00017 0.00003 -0.00014 2.06490 A39 1.84685 -0.00004 -0.00014 -0.00006 -0.00020 1.84665 A40 1.83941 -0.00006 0.00003 -0.00030 -0.00028 1.83914 D1 -0.61940 -0.00001 0.00043 0.00024 0.00066 -0.61874 D2 2.58141 -0.00001 0.00073 -0.00020 0.00053 2.58194 D3 -2.69792 0.00001 0.00072 0.00051 0.00123 -2.69669 D4 0.50289 0.00002 0.00102 0.00008 0.00110 0.50399 D5 1.45833 0.00001 0.00097 0.00056 0.00153 1.45986 D6 -1.62405 0.00002 0.00127 0.00013 0.00140 -1.62265 D7 0.84824 -0.00001 -0.00034 -0.00025 -0.00058 0.84766 D8 2.97141 -0.00001 -0.00008 -0.00033 -0.00041 2.97101 D9 -1.20689 -0.00000 -0.00040 -0.00010 -0.00050 -1.20738 D10 3.00660 0.00000 -0.00046 -0.00047 -0.00093 3.00568 D11 -1.15341 -0.00000 -0.00020 -0.00055 -0.00075 -1.15416 D12 0.95147 0.00000 -0.00052 -0.00032 -0.00084 0.95063 D13 -1.25112 -0.00002 -0.00098 -0.00041 -0.00138 -1.25251 D14 0.87204 -0.00002 -0.00072 -0.00049 -0.00120 0.87084 D15 2.97693 -0.00001 -0.00103 -0.00026 -0.00129 2.97563 D16 -1.38266 -0.00004 -0.00175 -0.00142 -0.00316 -1.38582 D17 2.76541 -0.00002 -0.00168 -0.00124 -0.00292 2.76249 D18 0.75352 -0.00003 -0.00157 -0.00148 -0.00304 0.75048 D19 0.05672 0.00000 -0.00047 0.00012 -0.00035 0.05637 D20 -3.08095 0.00000 -0.00003 -0.00011 -0.00014 -3.08110 D21 3.13888 0.00000 -0.00076 0.00055 -0.00021 3.13867 D22 0.00120 0.00000 -0.00033 0.00032 -0.00000 0.00120 D23 -0.59586 -0.00000 0.00047 -0.00024 0.00023 -0.59563 D24 2.62502 -0.00000 0.00007 -0.00010 -0.00003 2.62499 D25 -2.73440 -0.00001 0.00033 -0.00025 0.00009 -2.73431 D26 0.48648 -0.00001 -0.00007 -0.00010 -0.00017 0.48631 D27 1.44761 -0.00002 0.00027 -0.00040 -0.00012 1.44748 D28 -1.61470 -0.00002 -0.00013 -0.00025 -0.00038 -1.61508 D29 1.04473 0.00001 0.00184 0.00013 0.00197 1.04670 D30 -3.11363 0.00000 0.00205 0.00012 0.00217 -3.11145 D31 -1.03098 0.00001 0.00226 0.00009 0.00235 -1.02863 D32 -3.01807 0.00003 0.00260 0.00137 0.00396 -3.01411 D33 0.11213 0.00003 0.00228 0.00125 0.00352 0.11566 D34 0.26045 0.00001 0.00054 -0.00056 -0.00001 0.26044 D35 -2.91086 0.00001 0.00014 0.00015 0.00028 -2.91058 D36 -2.88521 0.00001 0.00009 -0.00032 -0.00023 -2.88543 D37 0.22666 0.00001 -0.00031 0.00038 0.00007 0.22673 D38 3.13823 -0.00002 -0.00085 -0.00031 -0.00116 3.13707 D39 -0.00162 -0.00001 -0.00079 -0.00033 -0.00112 -0.00274 D40 0.00062 -0.00002 -0.00041 -0.00054 -0.00095 -0.00033 D41 -3.13923 -0.00001 -0.00036 -0.00056 -0.00091 -3.14015 D42 0.04264 -0.00001 -0.00051 0.00058 0.00008 0.04272 D43 -3.06833 -0.00001 -0.00009 -0.00014 -0.00023 -3.06856 D44 3.10053 -0.00001 -0.00004 0.00041 0.00038 3.10091 D45 -0.01043 -0.00001 0.00038 -0.00031 0.00007 -0.01037 D46 0.07414 -0.00001 0.00285 0.00052 0.00337 0.07752 D47 -3.07848 0.00000 0.00285 0.00035 0.00320 -3.07528 D48 -3.05715 -0.00001 0.00313 0.00063 0.00376 -3.05339 D49 0.07341 0.00001 0.00314 0.00045 0.00359 0.07699 D50 0.01977 -0.00000 0.00007 -0.00031 -0.00024 0.01952 D51 -3.12982 0.00000 -0.00019 0.00021 0.00002 -3.12980 D52 -3.13387 -0.00001 -0.00027 -0.00044 -0.00070 -3.13458 D53 -0.00027 -0.00000 -0.00052 0.00008 -0.00044 -0.00071 D54 -3.13831 0.00001 0.00039 -0.00006 0.00033 -3.13798 D55 0.00160 0.00000 0.00034 -0.00005 0.00029 0.00189 D56 3.14129 0.00001 0.00006 -0.00011 -0.00005 3.14124 D57 0.01058 -0.00001 0.00005 0.00007 0.00012 0.01070 Item Value Threshold Converged? Maximum Force 0.000530 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.012978 0.010000 NO RMS Displacement 0.002642 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506997 0.000000 3 C 1.529101 2.508173 0.000000 4 O 1.433516 2.459224 2.360900 0.000000 5 C 2.464529 1.348177 2.846129 3.659955 0.000000 6 C 2.486605 2.839984 1.508715 3.700864 2.438563 7 O 2.431384 3.752434 1.416785 2.840202 4.174180 8 C 2.408907 3.159357 3.623204 1.362697 4.479645 9 C 2.829530 2.449174 2.476987 4.172419 1.474872 10 C 3.829231 2.433738 4.307493 4.868147 1.490061 11 C 3.725138 4.515780 4.668914 2.384204 5.838606 12 C 2.891109 3.310297 4.330408 2.428946 4.564726 13 O 4.829968 3.598385 4.993906 5.994603 2.367058 14 O 4.336946 2.832403 5.088403 5.129131 2.405839 15 O 3.967984 4.893401 4.496780 2.549916 6.121711 16 O 4.784799 5.458935 5.832324 3.525774 6.803547 17 H 1.103658 2.147497 2.139846 2.070975 2.938487 18 H 2.256555 1.085192 3.461847 2.707633 2.116715 19 H 2.138891 2.799371 1.107495 2.523755 3.136875 20 H 3.431828 3.923603 2.222115 4.548691 3.446860 21 H 2.566722 3.991748 1.927968 2.443689 4.665790 22 H 3.893043 3.400635 3.477491 5.253212 2.208744 23 H 2.675996 2.832824 4.165953 2.780623 3.923556 24 H 3.967616 4.336977 5.382404 3.368930 5.581986 25 H 5.635316 4.297555 5.903016 6.724401 3.188008 26 H 4.940931 5.833936 5.444227 3.519570 7.073727 6 7 8 9 10 6 C 0.000000 7 O 2.392801 0.000000 8 C 4.862467 3.933049 0.000000 9 C 1.340803 3.614342 5.192996 0.000000 10 C 3.791573 5.658563 5.510157 2.589786 0.000000 11 C 6.060182 4.743440 1.499790 6.521841 6.835652 12 C 5.303405 4.708704 1.339844 5.405066 5.419043 13 O 4.101026 6.292880 6.743725 2.782453 1.357447 14 O 4.828334 6.441887 5.539904 3.721372 1.214019 15 O 5.986908 4.436475 2.375557 6.628941 7.210113 16 O 7.185004 5.872067 2.400870 7.578677 7.691963 17 H 2.798770 2.589388 2.584781 3.141219 4.263216 18 H 3.920963 4.639607 3.021999 3.444177 2.625954 19 H 2.135495 2.077734 3.884671 2.932631 4.446067 20 H 1.085941 2.563724 5.726095 2.129190 4.700741 21 H 3.218788 0.971762 3.445186 4.349824 6.125353 22 H 2.119237 4.490982 6.242620 1.083980 2.805463 23 H 4.858690 4.689953 2.136752 4.776804 4.708751 24 H 6.377056 5.660268 2.082879 6.466778 6.325676 25 H 5.068904 7.226317 7.381937 3.753088 1.874931 26 H 6.942043 5.301784 3.193362 7.599545 8.121221 11 12 13 14 15 11 C 0.000000 12 C 2.451757 0.000000 13 O 8.088323 6.665455 0.000000 14 O 6.780822 5.330822 2.252937 0.000000 15 O 1.351916 3.604520 8.386200 7.274399 0.000000 16 O 1.212259 2.843324 8.987478 7.503325 2.254967 17 H 3.974234 2.676450 5.192764 4.788333 4.424141 18 H 4.289487 3.003028 3.956927 2.523118 4.838534 19 H 4.716905 4.793028 5.140229 5.148158 4.313236 20 H 6.845357 6.204547 4.784253 5.802303 6.662767 21 H 4.007370 4.398252 6.900422 6.773217 3.573363 22 H 7.594241 6.365069 2.457708 4.015500 7.711781 23 H 3.466957 1.082405 5.895726 4.676469 4.508323 24 H 2.609904 1.082228 7.592313 6.105970 3.931261 25 H 8.701590 7.227573 0.975410 2.272820 9.052081 26 H 1.865262 4.304102 9.314826 8.123228 0.975731 16 17 18 19 20 16 O 0.000000 17 H 4.901167 0.000000 18 H 5.080429 2.817795 0.000000 19 H 5.918992 3.038035 3.605916 0.000000 20 H 7.983786 3.605191 5.005648 2.767011 0.000000 21 H 5.131651 2.808121 4.718289 2.287350 3.498323 22 H 8.635064 4.091969 4.308031 3.894987 2.487467 23 H 3.925236 2.262463 2.606088 4.771041 5.778108 24 H 2.503529 3.699406 3.896475 5.818201 7.260616 25 H 9.538014 6.001893 4.457811 5.996092 5.755737 26 H 2.273030 5.362488 5.707691 5.215480 7.587594 21 22 23 24 25 21 H 0.000000 22 H 5.302414 0.000000 23 H 4.602304 5.648451 0.000000 24 H 5.267190 7.406344 1.858461 0.000000 25 H 7.797442 3.404197 6.449247 8.089728 0.000000 26 H 4.394349 8.681864 5.284643 4.431263 9.955818 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100147 0.530319 0.332050 2 6 0 -0.924820 -0.523944 0.001884 3 6 0 -0.318386 1.901427 -0.199968 4 8 0 1.389597 0.271962 -0.238509 5 6 0 -2.232288 -0.195154 0.004432 6 6 0 -1.747936 2.187753 0.188141 7 8 0 0.526138 2.923863 0.298715 8 6 0 2.211310 -0.629173 0.369510 9 6 0 -2.648702 1.196982 0.257030 10 6 0 -3.225674 -1.276595 -0.248453 11 6 0 3.582453 -0.663884 -0.237228 12 6 0 1.932404 -1.431463 1.405717 13 8 0 -4.504293 -0.822001 -0.214707 14 8 0 -2.957437 -2.441236 -0.461762 15 8 0 3.751903 0.271487 -1.198500 16 8 0 4.456895 -1.433869 0.097502 17 1 0 0.207782 0.615146 1.427167 18 1 0 -0.614623 -1.547669 -0.180891 19 1 0 -0.256816 1.859831 -1.304968 20 1 0 -2.019090 3.229630 0.330390 21 1 0 1.423449 2.704006 -0.002643 22 1 0 -3.693183 1.395033 0.468806 23 1 0 0.965101 -1.465910 1.890215 24 1 0 2.713767 -2.084160 1.772698 25 1 0 -5.067380 -1.599688 -0.386639 26 1 0 4.667529 0.154528 -1.514731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8938751 0.2860952 0.2311336 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.2287138483 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -838.371607265 A.U. after 8 cycles Convg = 0.9401D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000144633 RMS 0.000019727 Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 1.20D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00248 0.00318 0.00980 0.01613 0.01729 Eigenvalues --- 0.01965 0.02128 0.02305 0.02463 0.02492 Eigenvalues --- 0.02652 0.02764 0.02796 0.02842 0.03044 Eigenvalues --- 0.03955 0.03990 0.04669 0.04973 0.05686 Eigenvalues --- 0.05910 0.06304 0.06462 0.07680 0.07999 Eigenvalues --- 0.13298 0.15809 0.15895 0.15961 0.15995 Eigenvalues --- 0.16044 0.16073 0.16159 0.16399 0.17177 Eigenvalues --- 0.20145 0.20791 0.23237 0.24442 0.24658 Eigenvalues --- 0.25003 0.25070 0.25148 0.25332 0.25712 Eigenvalues --- 0.26810 0.32207 0.34379 0.34469 0.34935 Eigenvalues --- 0.36373 0.40448 0.41831 0.44352 0.48223 Eigenvalues --- 0.48434 0.48548 0.48847 0.49438 0.51392 Eigenvalues --- 0.51486 0.51989 0.52276 0.55115 0.56219 Eigenvalues --- 0.66189 0.74935 0.76374 0.79580 0.92058 Eigenvalues --- 0.93168 1.009341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.332 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.45729 -0.38631 -0.36501 0.33471 0.03649 DIIS coeff's: -0.08197 -0.00715 0.00863 0.00643 -0.00310 Cosine: 0.713 > 0.500 Length: 1.655 GDIIS step was calculated using 10 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00117002 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84781 0.00001 -0.00004 0.00004 0.00001 2.84782 R2 2.88958 0.00001 0.00011 -0.00008 0.00003 2.88961 R3 2.70895 0.00003 0.00018 0.00003 0.00022 2.70917 R4 2.08561 -0.00001 -0.00008 0.00001 -0.00007 2.08554 R5 2.54769 -0.00001 0.00004 -0.00002 0.00002 2.54770 R6 2.05071 0.00001 -0.00000 0.00001 0.00001 2.05072 R7 2.85106 0.00001 -0.00003 0.00005 0.00001 2.85107 R8 2.67734 -0.00002 -0.00008 -0.00003 -0.00011 2.67722 R9 2.09286 -0.00000 -0.00002 0.00001 -0.00001 2.09285 R10 2.57512 -0.00014 -0.00041 -0.00006 -0.00047 2.57465 R11 2.78710 0.00000 -0.00016 0.00007 -0.00010 2.78701 R12 2.81581 -0.00006 -0.00019 -0.00003 -0.00023 2.81558 R13 2.53375 -0.00002 0.00001 -0.00003 -0.00002 2.53373 R14 2.05213 0.00001 -0.00003 0.00002 -0.00001 2.05212 R15 1.83636 -0.00000 -0.00001 0.00000 -0.00001 1.83636 R16 2.83419 -0.00005 -0.00010 -0.00001 -0.00012 2.83408 R17 2.53194 0.00002 0.00007 -0.00000 0.00007 2.53201 R18 2.04843 0.00001 0.00003 -0.00002 0.00001 2.04844 R19 2.56520 0.00005 0.00017 0.00004 0.00021 2.56541 R20 2.29416 -0.00001 -0.00006 0.00004 -0.00003 2.29414 R21 2.55475 0.00003 0.00009 0.00005 0.00014 2.55489 R22 2.29084 -0.00000 -0.00005 0.00003 -0.00002 2.29082 R23 2.04545 0.00001 0.00003 -0.00001 0.00002 2.04547 R24 2.04511 -0.00001 -0.00006 0.00001 -0.00005 2.04507 R25 1.84326 0.00002 -0.00005 0.00004 -0.00002 1.84324 R26 1.84387 0.00002 -0.00005 0.00004 -0.00001 1.84386 A1 1.94433 -0.00001 -0.00009 -0.00004 -0.00014 1.94419 A2 1.98068 -0.00001 -0.00011 -0.00004 -0.00015 1.98053 A3 1.91505 -0.00000 0.00009 0.00001 0.00010 1.91515 A4 1.84349 0.00002 -0.00004 0.00009 0.00006 1.84355 A5 1.87865 0.00001 0.00023 0.00009 0.00032 1.87897 A6 1.89765 -0.00001 -0.00006 -0.00010 -0.00017 1.89748 A7 2.08125 0.00000 0.00002 0.00003 0.00004 2.08129 A8 2.09721 -0.00001 -0.00004 -0.00002 -0.00006 2.09715 A9 2.10319 0.00001 0.00001 0.00000 0.00002 2.10320 A10 1.91773 0.00000 -0.00005 0.00005 -0.00001 1.91772 A11 1.94064 0.00001 0.00006 0.00012 0.00019 1.94083 A12 1.87366 -0.00001 -0.00015 -0.00007 -0.00022 1.87344 A13 1.91485 -0.00001 -0.00003 0.00002 -0.00001 1.91484 A14 1.89280 0.00000 0.00004 -0.00001 0.00003 1.89284 A15 1.92320 -0.00000 0.00014 -0.00012 0.00001 1.92321 A16 2.07601 -0.00001 -0.00012 0.00007 -0.00004 2.07597 A17 2.09941 0.00001 0.00005 -0.00003 0.00002 2.09942 A18 2.05921 -0.00001 -0.00010 0.00003 -0.00007 2.05914 A19 2.12456 0.00000 0.00005 0.00000 0.00005 2.12461 A20 2.10545 0.00000 0.00003 -0.00004 -0.00002 2.10542 A21 2.04022 -0.00002 -0.00004 -0.00004 -0.00007 2.04015 A22 2.13468 0.00001 0.00001 0.00008 0.00009 2.13478 A23 1.85250 0.00000 0.00007 0.00000 0.00007 1.85257 A24 1.96718 0.00001 0.00005 0.00007 0.00011 1.96729 A25 2.23385 0.00002 0.00022 -0.00007 0.00015 2.23400 A26 2.08210 -0.00003 -0.00027 0.00001 -0.00026 2.08184 A27 2.09325 -0.00001 -0.00006 0.00001 -0.00005 2.09320 A28 2.06914 0.00000 0.00007 -0.00002 0.00005 2.06919 A29 2.12041 0.00000 -0.00000 0.00001 0.00001 2.12042 A30 1.96134 -0.00001 0.00000 -0.00004 -0.00004 1.96130 A31 2.18801 0.00002 0.00018 -0.00003 0.00014 2.18816 A32 2.13383 -0.00001 -0.00018 0.00007 -0.00011 2.13372 A33 1.96734 0.00001 -0.00004 0.00005 0.00001 1.96735 A34 2.16815 0.00003 0.00021 0.00000 0.00022 2.16836 A35 2.14764 -0.00004 -0.00017 -0.00005 -0.00023 2.14742 A36 2.15467 0.00001 0.00003 0.00004 0.00007 2.15474 A37 2.06359 -0.00002 -0.00003 -0.00008 -0.00010 2.06349 A38 2.06490 0.00001 -0.00000 0.00004 0.00003 2.06493 A39 1.84665 -0.00002 -0.00018 -0.00001 -0.00019 1.84646 A40 1.83914 -0.00001 -0.00018 0.00011 -0.00007 1.83907 D1 -0.61874 -0.00000 -0.00002 0.00004 0.00003 -0.61871 D2 2.58194 0.00001 0.00017 -0.00001 0.00016 2.58209 D3 -2.69669 -0.00001 0.00018 -0.00002 0.00016 -2.69653 D4 0.50399 -0.00000 0.00036 -0.00007 0.00029 0.50428 D5 1.45986 0.00000 0.00028 0.00013 0.00041 1.46027 D6 -1.62265 0.00001 0.00046 0.00008 0.00054 -1.62211 D7 0.84766 -0.00000 0.00016 0.00002 0.00018 0.84784 D8 2.97101 -0.00000 0.00012 0.00016 0.00028 2.97129 D9 -1.20738 -0.00000 0.00022 0.00004 0.00027 -1.20712 D10 3.00568 -0.00001 -0.00006 0.00001 -0.00006 3.00562 D11 -1.15416 -0.00001 -0.00010 0.00015 0.00004 -1.15412 D12 0.95063 -0.00001 0.00000 0.00003 0.00003 0.95066 D13 -1.25251 0.00000 -0.00005 -0.00003 -0.00007 -1.25258 D14 0.87084 -0.00000 -0.00008 0.00011 0.00003 0.87087 D15 2.97563 0.00000 0.00002 -0.00000 0.00002 2.97565 D16 -1.38582 -0.00001 -0.00091 -0.00064 -0.00156 -1.38738 D17 2.76249 -0.00000 -0.00070 -0.00064 -0.00133 2.76116 D18 0.75048 -0.00002 -0.00092 -0.00073 -0.00166 0.74882 D19 0.05637 0.00000 -0.00007 -0.00012 -0.00020 0.05618 D20 -3.08110 0.00000 -0.00007 -0.00004 -0.00012 -3.08121 D21 3.13867 -0.00001 -0.00026 -0.00007 -0.00033 3.13834 D22 0.00120 -0.00001 -0.00026 0.00001 -0.00025 0.00096 D23 -0.59563 -0.00000 -0.00028 0.00002 -0.00026 -0.59589 D24 2.62499 0.00000 -0.00025 0.00000 -0.00025 2.62474 D25 -2.73431 -0.00002 -0.00030 -0.00018 -0.00048 -2.73479 D26 0.48631 -0.00001 -0.00027 -0.00020 -0.00047 0.48584 D27 1.44748 -0.00001 -0.00047 -0.00004 -0.00051 1.44698 D28 -1.61508 -0.00000 -0.00044 -0.00006 -0.00049 -1.61557 D29 1.04670 -0.00000 0.00042 -0.00019 0.00024 1.04694 D30 -3.11145 0.00000 0.00038 -0.00003 0.00034 -3.11111 D31 -1.02863 -0.00000 0.00049 -0.00011 0.00038 -1.02824 D32 -3.01411 0.00003 0.00125 0.00077 0.00203 -3.01209 D33 0.11566 0.00003 0.00121 0.00096 0.00217 0.11783 D34 0.26044 0.00001 0.00002 0.00017 0.00018 0.26063 D35 -2.91058 0.00000 0.00036 0.00004 0.00040 -2.91018 D36 -2.88543 0.00001 0.00002 0.00009 0.00010 -2.88533 D37 0.22673 0.00000 0.00036 -0.00004 0.00032 0.22705 D38 3.13707 -0.00001 -0.00031 -0.00037 -0.00068 3.13639 D39 -0.00274 -0.00001 -0.00025 -0.00032 -0.00057 -0.00332 D40 -0.00033 -0.00001 -0.00031 -0.00029 -0.00060 -0.00093 D41 -3.14015 -0.00000 -0.00025 -0.00024 -0.00049 -3.14064 D42 0.04272 -0.00000 0.00018 -0.00013 0.00005 0.04277 D43 -3.06856 -0.00000 -0.00018 0.00000 -0.00017 -3.06873 D44 3.10091 -0.00001 0.00015 -0.00012 0.00003 3.10094 D45 -0.01037 -0.00001 -0.00021 0.00001 -0.00020 -0.01056 D46 0.07752 -0.00001 0.00032 -0.00011 0.00021 0.07773 D47 -3.07528 -0.00000 0.00031 -0.00003 0.00028 -3.07500 D48 -3.05339 -0.00002 0.00036 -0.00028 0.00008 -3.05332 D49 0.07699 -0.00001 0.00034 -0.00020 0.00015 0.07714 D50 0.01952 0.00000 0.00020 -0.00014 0.00006 0.01959 D51 -3.12980 -0.00000 0.00019 -0.00037 -0.00018 -3.12998 D52 -3.13458 0.00001 0.00016 0.00006 0.00022 -3.13436 D53 -0.00071 0.00000 0.00015 -0.00017 -0.00003 -0.00074 D54 -3.13798 0.00000 0.00011 -0.00005 0.00007 -3.13792 D55 0.00189 -0.00001 0.00006 -0.00010 -0.00004 0.00186 D56 3.14124 0.00000 -0.00003 0.00005 0.00002 3.14125 D57 0.01070 -0.00000 -0.00002 -0.00003 -0.00006 0.01064 Item Value Threshold Converged? Maximum Force 0.000145 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.004494 0.010000 YES RMS Displacement 0.001170 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4335 -DE/DX = 0.0 ! ! R4 R(1,17) 1.1037 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3482 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0852 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5087 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4168 -DE/DX = 0.0 ! ! R9 R(3,19) 1.1075 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3627 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.4749 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4901 -DE/DX = -0.0001 ! ! R13 R(6,9) 1.3408 -DE/DX = 0.0 ! ! R14 R(6,20) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,21) 0.9718 -DE/DX = 0.0 ! ! R16 R(8,11) 1.4998 -DE/DX = 0.0 ! ! R17 R(8,12) 1.3398 -DE/DX = 0.0 ! ! R18 R(9,22) 1.084 -DE/DX = 0.0 ! ! R19 R(10,13) 1.3574 -DE/DX = 0.0001 ! ! R20 R(10,14) 1.214 -DE/DX = 0.0 ! ! R21 R(11,15) 1.3519 -DE/DX = 0.0 ! ! R22 R(11,16) 1.2123 -DE/DX = 0.0 ! ! R23 R(12,23) 1.0824 -DE/DX = 0.0 ! ! R24 R(12,24) 1.0822 -DE/DX = 0.0 ! ! R25 R(13,25) 0.9754 -DE/DX = 0.0 ! ! R26 R(15,26) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.4018 -DE/DX = 0.0 ! ! A2 A(2,1,4) 113.4846 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.7242 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.6243 -DE/DX = 0.0 ! ! A5 A(3,1,17) 107.6386 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.7271 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.247 -DE/DX = 0.0 ! ! A8 A(1,2,18) 120.1615 -DE/DX = 0.0 ! ! A9 A(5,2,18) 120.5038 -DE/DX = 0.0 ! ! A10 A(1,3,6) 109.878 -DE/DX = 0.0 ! ! A11 A(1,3,7) 111.1907 -DE/DX = 0.0 ! ! A12 A(1,3,19) 107.3526 -DE/DX = 0.0 ! ! A13 A(6,3,7) 109.7127 -DE/DX = 0.0 ! ! A14 A(6,3,19) 108.4496 -DE/DX = 0.0 ! ! A15 A(7,3,19) 110.1912 -DE/DX = 0.0 ! ! A16 A(1,4,8) 118.9467 -DE/DX = 0.0 ! ! A17 A(2,5,9) 120.2871 -DE/DX = 0.0 ! ! A18 A(2,5,10) 117.984 -DE/DX = 0.0 ! ! A19 A(9,5,10) 121.7285 -DE/DX = 0.0 ! ! A20 A(3,6,9) 120.6332 -DE/DX = 0.0 ! ! A21 A(3,6,20) 116.8959 -DE/DX = 0.0 ! ! A22 A(9,6,20) 122.3084 -DE/DX = 0.0 ! ! A23 A(3,7,21) 106.1403 -DE/DX = 0.0 ! ! A24 A(4,8,11) 112.7109 -DE/DX = 0.0 ! ! A25 A(4,8,12) 127.99 -DE/DX = 0.0 ! ! A26 A(11,8,12) 119.2958 -DE/DX = 0.0 ! ! A27 A(5,9,6) 119.9344 -DE/DX = 0.0 ! ! A28 A(5,9,22) 118.5529 -DE/DX = 0.0 ! ! A29 A(6,9,22) 121.4906 -DE/DX = 0.0 ! ! A30 A(5,10,13) 112.3764 -DE/DX = 0.0 ! ! A31 A(5,10,14) 125.364 -DE/DX = 0.0 ! ! A32 A(13,10,14) 122.2596 -DE/DX = 0.0 ! ! A33 A(8,11,15) 112.72 -DE/DX = 0.0 ! ! A34 A(8,11,16) 124.2258 -DE/DX = 0.0 ! ! A35 A(15,11,16) 123.0509 -DE/DX = 0.0 ! ! A36 A(8,12,23) 123.4533 -DE/DX = 0.0 ! ! A37 A(8,12,24) 118.2352 -DE/DX = 0.0 ! ! A38 A(23,12,24) 118.31 -DE/DX = 0.0 ! ! A39 A(10,13,25) 105.8055 -DE/DX = 0.0 ! ! A40 A(11,15,26) 105.3748 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -35.4512 -DE/DX = 0.0 ! ! D2 D(3,1,2,18) 147.9342 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -154.5091 -DE/DX = 0.0 ! ! D4 D(4,1,2,18) 28.8763 -DE/DX = 0.0 ! ! D5 D(17,1,2,5) 83.6437 -DE/DX = 0.0 ! ! D6 D(17,1,2,18) -92.9709 -DE/DX = 0.0 ! ! D7 D(2,1,3,6) 48.5674 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) 170.2262 -DE/DX = 0.0 ! ! D9 D(2,1,3,19) -69.178 -DE/DX = 0.0 ! ! D10 D(4,1,3,6) 172.2126 -DE/DX = 0.0 ! ! D11 D(4,1,3,7) -66.1286 -DE/DX = 0.0 ! ! D12 D(4,1,3,19) 54.4672 -DE/DX = 0.0 ! ! D13 D(17,1,3,6) -71.7633 -DE/DX = 0.0 ! ! D14 D(17,1,3,7) 49.8955 -DE/DX = 0.0 ! ! D15 D(17,1,3,19) 170.4913 -DE/DX = 0.0 ! ! D16 D(2,1,4,8) -79.4016 -DE/DX = 0.0 ! ! D17 D(3,1,4,8) 158.279 -DE/DX = 0.0 ! ! D18 D(17,1,4,8) 42.9994 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) 3.2298 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) -176.5338 -DE/DX = 0.0 ! ! D21 D(18,2,5,9) 179.8326 -DE/DX = 0.0 ! ! D22 D(18,2,5,10) 0.0689 -DE/DX = 0.0 ! ! D23 D(1,3,6,9) -34.1272 -DE/DX = 0.0 ! ! D24 D(1,3,6,20) 150.4008 -DE/DX = 0.0 ! ! D25 D(7,3,6,9) -156.6647 -DE/DX = 0.0 ! ! D26 D(7,3,6,20) 27.8633 -DE/DX = 0.0 ! ! D27 D(19,3,6,9) 82.9347 -DE/DX = 0.0 ! ! D28 D(19,3,6,20) -92.5373 -DE/DX = 0.0 ! ! D29 D(1,3,7,21) 59.9718 -DE/DX = 0.0 ! ! D30 D(6,3,7,21) -178.2732 -DE/DX = 0.0 ! ! D31 D(19,3,7,21) -58.9359 -DE/DX = 0.0 ! ! D32 D(1,4,8,11) -172.6959 -DE/DX = 0.0 ! ! D33 D(1,4,8,12) 6.6267 -DE/DX = 0.0 ! ! D34 D(2,5,9,6) 14.9223 -DE/DX = 0.0 ! ! D35 D(2,5,9,22) -166.7639 -DE/DX = 0.0 ! ! D36 D(10,5,9,6) -165.3231 -DE/DX = 0.0 ! ! D37 D(10,5,9,22) 12.9907 -DE/DX = 0.0 ! ! D38 D(2,5,10,13) 179.7409 -DE/DX = 0.0 ! ! D39 D(2,5,10,14) -0.1572 -DE/DX = 0.0 ! ! D40 D(9,5,10,13) -0.0191 -DE/DX = 0.0 ! ! D41 D(9,5,10,14) -179.9172 -DE/DX = 0.0 ! ! D42 D(3,6,9,5) 2.4476 -DE/DX = 0.0 ! ! D43 D(3,6,9,22) -175.8155 -DE/DX = 0.0 ! ! D44 D(20,6,9,5) 177.6691 -DE/DX = 0.0 ! ! D45 D(20,6,9,22) -0.594 -DE/DX = 0.0 ! ! D46 D(4,8,11,15) 4.4413 -DE/DX = 0.0 ! ! D47 D(4,8,11,16) -176.2008 -DE/DX = 0.0 ! ! D48 D(12,8,11,15) -174.9465 -DE/DX = 0.0 ! ! D49 D(12,8,11,16) 4.4114 -DE/DX = 0.0 ! ! D50 D(4,8,12,23) 1.1186 -DE/DX = 0.0 ! ! D51 D(4,8,12,24) -179.3241 -DE/DX = 0.0 ! ! D52 D(11,8,12,23) -179.598 -DE/DX = 0.0 ! ! D53 D(11,8,12,24) -0.0406 -DE/DX = 0.0 ! ! D54 D(5,10,13,25) -179.7933 -DE/DX = 0.0 ! ! D55 D(14,10,13,25) 0.1084 -DE/DX = 0.0 ! ! D56 D(8,11,15,26) 179.9796 -DE/DX = 0.0 ! ! D57 D(16,11,15,26) 0.613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506997 0.000000 3 C 1.529101 2.508173 0.000000 4 O 1.433516 2.459224 2.360900 0.000000 5 C 2.464529 1.348177 2.846129 3.659955 0.000000 6 C 2.486605 2.839984 1.508715 3.700864 2.438563 7 O 2.431384 3.752434 1.416785 2.840202 4.174180 8 C 2.408907 3.159357 3.623204 1.362697 4.479645 9 C 2.829530 2.449174 2.476987 4.172419 1.474872 10 C 3.829231 2.433738 4.307493 4.868147 1.490061 11 C 3.725138 4.515780 4.668914 2.384204 5.838606 12 C 2.891109 3.310297 4.330408 2.428946 4.564726 13 O 4.829968 3.598385 4.993906 5.994603 2.367058 14 O 4.336946 2.832403 5.088403 5.129131 2.405839 15 O 3.967984 4.893401 4.496780 2.549916 6.121711 16 O 4.784799 5.458935 5.832324 3.525774 6.803547 17 H 1.103658 2.147497 2.139846 2.070975 2.938487 18 H 2.256555 1.085192 3.461847 2.707633 2.116715 19 H 2.138891 2.799371 1.107495 2.523755 3.136875 20 H 3.431828 3.923603 2.222115 4.548691 3.446860 21 H 2.566722 3.991748 1.927968 2.443689 4.665790 22 H 3.893043 3.400635 3.477491 5.253212 2.208744 23 H 2.675996 2.832824 4.165953 2.780623 3.923556 24 H 3.967616 4.336977 5.382404 3.368930 5.581986 25 H 5.635316 4.297555 5.903016 6.724401 3.188008 26 H 4.940931 5.833936 5.444227 3.519570 7.073727 6 7 8 9 10 6 C 0.000000 7 O 2.392801 0.000000 8 C 4.862467 3.933049 0.000000 9 C 1.340803 3.614342 5.192996 0.000000 10 C 3.791573 5.658563 5.510157 2.589786 0.000000 11 C 6.060182 4.743440 1.499790 6.521841 6.835652 12 C 5.303405 4.708704 1.339844 5.405066 5.419043 13 O 4.101026 6.292880 6.743725 2.782453 1.357447 14 O 4.828334 6.441887 5.539904 3.721372 1.214019 15 O 5.986908 4.436475 2.375557 6.628941 7.210113 16 O 7.185004 5.872067 2.400870 7.578677 7.691963 17 H 2.798770 2.589388 2.584781 3.141219 4.263216 18 H 3.920963 4.639607 3.021999 3.444177 2.625954 19 H 2.135495 2.077734 3.884671 2.932631 4.446067 20 H 1.085941 2.563724 5.726095 2.129190 4.700741 21 H 3.218788 0.971762 3.445186 4.349824 6.125353 22 H 2.119237 4.490982 6.242620 1.083980 2.805463 23 H 4.858690 4.689953 2.136752 4.776804 4.708751 24 H 6.377056 5.660268 2.082879 6.466778 6.325676 25 H 5.068904 7.226317 7.381937 3.753088 1.874931 26 H 6.942043 5.301784 3.193362 7.599545 8.121221 11 12 13 14 15 11 C 0.000000 12 C 2.451757 0.000000 13 O 8.088323 6.665455 0.000000 14 O 6.780822 5.330822 2.252937 0.000000 15 O 1.351916 3.604520 8.386200 7.274399 0.000000 16 O 1.212259 2.843324 8.987478 7.503325 2.254967 17 H 3.974234 2.676450 5.192764 4.788333 4.424141 18 H 4.289487 3.003028 3.956927 2.523118 4.838534 19 H 4.716905 4.793028 5.140229 5.148158 4.313236 20 H 6.845357 6.204547 4.784253 5.802303 6.662767 21 H 4.007370 4.398252 6.900422 6.773217 3.573363 22 H 7.594241 6.365069 2.457708 4.015500 7.711781 23 H 3.466957 1.082405 5.895726 4.676469 4.508323 24 H 2.609904 1.082228 7.592313 6.105970 3.931261 25 H 8.701590 7.227573 0.975410 2.272820 9.052081 26 H 1.865262 4.304102 9.314826 8.123228 0.975731 16 17 18 19 20 16 O 0.000000 17 H 4.901167 0.000000 18 H 5.080429 2.817795 0.000000 19 H 5.918992 3.038035 3.605916 0.000000 20 H 7.983786 3.605191 5.005648 2.767011 0.000000 21 H 5.131651 2.808121 4.718289 2.287350 3.498323 22 H 8.635064 4.091969 4.308031 3.894987 2.487467 23 H 3.925236 2.262463 2.606088 4.771041 5.778108 24 H 2.503529 3.699406 3.896475 5.818201 7.260616 25 H 9.538014 6.001893 4.457811 5.996092 5.755737 26 H 2.273030 5.362488 5.707691 5.215480 7.587594 21 22 23 24 25 21 H 0.000000 22 H 5.302414 0.000000 23 H 4.602304 5.648451 0.000000 24 H 5.267190 7.406344 1.858461 0.000000 25 H 7.797442 3.404197 6.449247 8.089728 0.000000 26 H 4.394349 8.681864 5.284643 4.431263 9.955818 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100147 0.530319 0.332050 2 6 0 -0.924820 -0.523944 0.001884 3 6 0 -0.318386 1.901427 -0.199968 4 8 0 1.389597 0.271962 -0.238509 5 6 0 -2.232288 -0.195154 0.004432 6 6 0 -1.747936 2.187753 0.188141 7 8 0 0.526138 2.923863 0.298715 8 6 0 2.211310 -0.629173 0.369510 9 6 0 -2.648702 1.196982 0.257030 10 6 0 -3.225674 -1.276595 -0.248453 11 6 0 3.582453 -0.663884 -0.237228 12 6 0 1.932404 -1.431463 1.405717 13 8 0 -4.504293 -0.822001 -0.214707 14 8 0 -2.957437 -2.441236 -0.461762 15 8 0 3.751903 0.271487 -1.198500 16 8 0 4.456895 -1.433869 0.097502 17 1 0 0.207782 0.615146 1.427167 18 1 0 -0.614623 -1.547669 -0.180891 19 1 0 -0.256816 1.859831 -1.304968 20 1 0 -2.019090 3.229630 0.330390 21 1 0 1.423449 2.704006 -0.002643 22 1 0 -3.693183 1.395033 0.468806 23 1 0 0.965101 -1.465910 1.890215 24 1 0 2.713767 -2.084160 1.772698 25 1 0 -5.067380 -1.599688 -0.386639 26 1 0 4.667529 0.154528 -1.514731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8938751 0.2860952 0.2311336 ********************************************************************** 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20755 -19.20613 -19.20181 -19.15547 -19.14863 Alpha occ. eigenvalues -- -19.14512 -10.33464 -10.33091 -10.27310 -10.26745 Alpha occ. eigenvalues -- -10.25611 -10.22359 -10.22061 -10.20625 -10.20528 Alpha occ. eigenvalues -- -10.19975 -1.11971 -1.11325 -1.08668 -1.03114 Alpha occ. eigenvalues -- -1.02513 -1.02124 -0.86652 -0.80225 -0.77094 Alpha occ. eigenvalues -- -0.75455 -0.68774 -0.67061 -0.63934 -0.59633 Alpha occ. eigenvalues -- -0.57771 -0.55472 -0.54378 -0.52842 -0.50466 Alpha occ. eigenvalues -- -0.49995 -0.48528 -0.47891 -0.47434 -0.45877 Alpha occ. eigenvalues -- -0.45563 -0.44694 -0.44174 -0.42403 -0.41907 Alpha occ. eigenvalues -- -0.40510 -0.39768 -0.38391 -0.37062 -0.36777 Alpha occ. eigenvalues -- -0.34173 -0.33133 -0.32871 -0.32092 -0.28917 Alpha occ. eigenvalues -- -0.28729 -0.28499 -0.25638 -0.23680 Alpha virt. eigenvalues -- -0.07120 -0.04624 0.00143 0.06272 0.06887 Alpha virt. eigenvalues -- 0.08030 0.08734 0.10419 0.10711 0.10915 Alpha virt. eigenvalues -- 0.12584 0.14287 0.15380 0.16502 0.17208 Alpha virt. eigenvalues -- 0.18472 0.20305 0.20969 0.23521 0.24454 Alpha virt. eigenvalues -- 0.26079 0.26508 0.28039 0.29830 0.32828 Alpha virt. eigenvalues -- 0.34228 0.35846 0.36620 0.38251 0.38627 Alpha virt. eigenvalues -- 0.44756 0.50153 0.50756 0.51300 0.53915 Alpha virt. eigenvalues -- 0.54420 0.54617 0.56230 0.57013 0.57392 Alpha virt. eigenvalues -- 0.59290 0.59860 0.60587 0.61218 0.62441 Alpha virt. eigenvalues -- 0.64117 0.64290 0.65619 0.66857 0.68170 Alpha virt. eigenvalues -- 0.69594 0.71559 0.72148 0.73250 0.73999 Alpha virt. eigenvalues -- 0.75105 0.77917 0.78195 0.79312 0.80390 Alpha virt. eigenvalues -- 0.81938 0.82301 0.83620 0.85449 0.85883 Alpha virt. eigenvalues -- 0.87285 0.88064 0.88625 0.89638 0.90094 Alpha virt. eigenvalues -- 0.91628 0.92232 0.93188 0.94264 0.95712 Alpha virt. eigenvalues -- 0.98733 1.00520 1.02302 1.02412 1.03660 Alpha virt. eigenvalues -- 1.04280 1.04906 1.08289 1.09392 1.09762 Alpha virt. eigenvalues -- 1.11708 1.12578 1.15848 1.20332 1.21449 Alpha virt. eigenvalues -- 1.23765 1.26376 1.28382 1.29310 1.31280 Alpha virt. eigenvalues -- 1.32502 1.34111 1.35014 1.38632 1.38656 Alpha virt. eigenvalues -- 1.39908 1.41439 1.43377 1.44930 1.48762 Alpha virt. eigenvalues -- 1.50706 1.53252 1.55364 1.57459 1.63902 Alpha virt. eigenvalues -- 1.65123 1.65587 1.67067 1.68375 1.69532 Alpha virt. eigenvalues -- 1.71458 1.72250 1.73001 1.76653 1.77168 Alpha virt. eigenvalues -- 1.77938 1.79579 1.80586 1.81289 1.82346 Alpha virt. eigenvalues -- 1.84813 1.86617 1.87570 1.88222 1.89469 Alpha virt. eigenvalues -- 1.90057 1.90997 1.91809 1.94204 1.95698 Alpha virt. eigenvalues -- 1.99493 2.00948 2.02417 2.03873 2.04313 Alpha virt. eigenvalues -- 2.07587 2.09344 2.11902 2.14294 2.16981 Alpha virt. eigenvalues -- 2.18580 2.19896 2.21666 2.22117 2.25683 Alpha virt. eigenvalues -- 2.29948 2.31643 2.35735 2.36253 2.40293 Alpha virt. eigenvalues -- 2.42125 2.44025 2.46152 2.46237 2.47960 Alpha virt. eigenvalues -- 2.48074 2.51351 2.51906 2.54677 2.58651 Alpha virt. eigenvalues -- 2.62819 2.64659 2.66504 2.68050 2.69124 Alpha virt. eigenvalues -- 2.74359 2.76323 2.77525 2.80187 2.84771 Alpha virt. eigenvalues -- 2.89869 2.92186 2.94392 2.96212 2.98924 Alpha virt. eigenvalues -- 3.04201 3.12575 3.19298 3.22012 3.27137 Alpha virt. eigenvalues -- 3.81424 3.83911 3.85707 4.06482 4.07769 Alpha virt. eigenvalues -- 4.11487 4.13902 4.19621 4.23862 4.28696 Alpha virt. eigenvalues -- 4.39221 4.42039 4.49730 4.52162 4.67268 Alpha virt. eigenvalues -- 4.72478 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.081377 2 C -0.194586 3 C 0.105480 4 O -0.539135 5 C 0.074981 6 C -0.147910 7 O -0.637176 8 C 0.376882 9 C -0.131616 10 C 0.541143 11 C 0.534180 12 C -0.411111 13 O -0.578612 14 O -0.470625 15 O -0.563058 16 O -0.465562 17 H 0.168067 18 H 0.190794 19 H 0.149828 20 H 0.160108 21 H 0.406254 22 H 0.162143 23 H 0.165794 24 H 0.191877 25 H 0.414939 26 H 0.415543 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.249443 2 C -0.003792 3 C 0.255309 4 O -0.539135 5 C 0.074981 6 C 0.012199 7 O -0.230923 8 C 0.376882 9 C 0.030527 10 C 0.541143 11 C 0.534180 12 C -0.053440 13 O -0.163673 14 O -0.470625 15 O -0.147515 16 O -0.465562 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4454.1471 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2283 Y= 1.2203 Z= -0.3229 Tot= 1.7613 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H10O6\MILO\10-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\chorismic_acid_3550\\0,1\C,0.0948241 256,0.3085293393,0.5452922082\C,-0.7617503841,-0.7292553257,-0.1331784 043\C,-0.7201310552,1.5472945446,0.9187345327\O,1.1699475807,0.7861813 403,-0.2738080214\C,-2.0421764148,-0.8852588497,0.2589371122\C,-1.9874 055151,1.1337993581,1.6253169407\O,0.026262466,2.420493738,1.748011563 4\C,2.2947214171,0.0264468296,-0.3947691432\C,-2.6172716267,-0.0013867 456,1.290093456\C,-2.8403200849,-1.9717571837,-0.3757036283\C,3.392289 8649,0.7307209173,-1.135519294\C,2.5068303486,-1.2125860069,0.06890159 22\O,-4.1081711174,-2.0303184836,0.105737353\O,-2.4345026003,-2.736217 8573,-1.2270287189\O,3.075943359,2.007543248,-1.4474896657\O,4.4570112 759,0.2252082995,-1.4190617792\H,0.5166182645,-0.1074973134,1.47646003 36\H,-0.3342185405,-1.379344969,-0.8896443811\H,-0.9954835944,2.058222 7503,-0.0244931296\H,-2.3944931977,1.8306475184,2.3519182866\H,0.81154 78131,2.6746449497,1.2351230908\H,-3.5631993896,-0.2785127289,1.741130 9539\H,1.7611439461,-1.7844693562,0.6060245603\H,3.4724243155,-1.66764 067,-0.109341688\H,-4.5380709536,-2.7673263933,-0.3669456461\H,3.85413 9574,2.3588726688,-1.9197501625\\Version=IA64L-G03RevC.02\State=1-A\HF =-838.3716073\RMSD=9.401e-09\RMSF=3.938e-05\Dipole=-0.5809102,0.296499 1,0.2340764\PG=C01 [X(C10H10O6)]\\@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 28 minutes 8.3 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 03:25:08 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11375.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12699. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------- chorismic_acid_3550 ------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.0948241256,0.3085293393,0.5452922082 C,0,-0.7617503841,-0.7292553257,-0.1331784043 C,0,-0.7201310552,1.5472945446,0.9187345327 O,0,1.1699475807,0.7861813403,-0.2738080214 C,0,-2.0421764148,-0.8852588497,0.2589371122 C,0,-1.9874055151,1.1337993581,1.6253169407 O,0,0.026262466,2.420493738,1.7480115634 C,0,2.2947214171,0.0264468296,-0.3947691432 C,0,-2.6172716267,-0.0013867456,1.290093456 C,0,-2.8403200849,-1.9717571837,-0.3757036283 C,0,3.3922898649,0.7307209173,-1.135519294 C,0,2.5068303486,-1.2125860069,0.0689015922 O,0,-4.1081711174,-2.0303184836,0.105737353 O,0,-2.4345026003,-2.7362178573,-1.2270287189 O,0,3.075943359,2.007543248,-1.4474896657 O,0,4.4570112759,0.2252082995,-1.4190617792 H,0,0.5166182645,-0.1074973134,1.4764600336 H,0,-0.3342185405,-1.379344969,-0.8896443811 H,0,-0.9954835944,2.0582227503,-0.0244931296 H,0,-2.3944931977,1.8306475184,2.3519182866 H,0,0.8115478131,2.6746449497,1.2351230908 H,0,-3.5631993896,-0.2785127289,1.7411309539 H,0,1.7611439461,-1.7844693562,0.6060245603 H,0,3.4724243155,-1.66764067,-0.109341688 H,0,-4.5380709536,-2.7673263933,-0.3669456461 H,0,3.854139574,2.3588726688,-1.9197501625 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506997 0.000000 3 C 1.529101 2.508173 0.000000 4 O 1.433516 2.459224 2.360900 0.000000 5 C 2.464529 1.348177 2.846129 3.659955 0.000000 6 C 2.486605 2.839984 1.508715 3.700864 2.438563 7 O 2.431384 3.752434 1.416785 2.840202 4.174180 8 C 2.408907 3.159357 3.623204 1.362697 4.479645 9 C 2.829530 2.449174 2.476987 4.172419 1.474872 10 C 3.829231 2.433738 4.307493 4.868147 1.490061 11 C 3.725138 4.515780 4.668914 2.384204 5.838606 12 C 2.891109 3.310297 4.330408 2.428946 4.564726 13 O 4.829968 3.598385 4.993906 5.994603 2.367058 14 O 4.336946 2.832403 5.088403 5.129131 2.405839 15 O 3.967984 4.893401 4.496780 2.549916 6.121711 16 O 4.784799 5.458935 5.832324 3.525774 6.803547 17 H 1.103658 2.147497 2.139846 2.070975 2.938487 18 H 2.256555 1.085192 3.461847 2.707633 2.116715 19 H 2.138891 2.799371 1.107495 2.523755 3.136875 20 H 3.431828 3.923603 2.222115 4.548691 3.446860 21 H 2.566722 3.991748 1.927968 2.443689 4.665790 22 H 3.893043 3.400635 3.477491 5.253212 2.208744 23 H 2.675996 2.832824 4.165953 2.780623 3.923556 24 H 3.967616 4.336977 5.382404 3.368930 5.581986 25 H 5.635316 4.297555 5.903016 6.724401 3.188008 26 H 4.940931 5.833936 5.444227 3.519570 7.073727 6 7 8 9 10 6 C 0.000000 7 O 2.392801 0.000000 8 C 4.862467 3.933049 0.000000 9 C 1.340803 3.614342 5.192996 0.000000 10 C 3.791573 5.658563 5.510157 2.589786 0.000000 11 C 6.060182 4.743440 1.499790 6.521841 6.835652 12 C 5.303405 4.708704 1.339844 5.405066 5.419043 13 O 4.101026 6.292880 6.743725 2.782453 1.357447 14 O 4.828334 6.441887 5.539904 3.721372 1.214019 15 O 5.986908 4.436475 2.375557 6.628941 7.210113 16 O 7.185004 5.872067 2.400870 7.578677 7.691963 17 H 2.798770 2.589388 2.584781 3.141219 4.263216 18 H 3.920963 4.639607 3.021999 3.444177 2.625954 19 H 2.135495 2.077734 3.884671 2.932631 4.446067 20 H 1.085941 2.563724 5.726095 2.129190 4.700741 21 H 3.218788 0.971762 3.445186 4.349824 6.125353 22 H 2.119237 4.490982 6.242620 1.083980 2.805463 23 H 4.858690 4.689953 2.136752 4.776804 4.708751 24 H 6.377056 5.660268 2.082879 6.466778 6.325676 25 H 5.068904 7.226317 7.381937 3.753088 1.874931 26 H 6.942043 5.301784 3.193362 7.599545 8.121221 11 12 13 14 15 11 C 0.000000 12 C 2.451757 0.000000 13 O 8.088323 6.665455 0.000000 14 O 6.780822 5.330822 2.252937 0.000000 15 O 1.351916 3.604520 8.386200 7.274399 0.000000 16 O 1.212259 2.843324 8.987478 7.503325 2.254967 17 H 3.974234 2.676450 5.192764 4.788333 4.424141 18 H 4.289487 3.003028 3.956927 2.523118 4.838534 19 H 4.716905 4.793028 5.140229 5.148158 4.313236 20 H 6.845357 6.204547 4.784253 5.802303 6.662767 21 H 4.007370 4.398252 6.900422 6.773217 3.573363 22 H 7.594241 6.365069 2.457708 4.015500 7.711781 23 H 3.466957 1.082405 5.895726 4.676469 4.508323 24 H 2.609904 1.082228 7.592313 6.105970 3.931261 25 H 8.701590 7.227573 0.975410 2.272820 9.052081 26 H 1.865262 4.304102 9.314826 8.123228 0.975731 16 17 18 19 20 16 O 0.000000 17 H 4.901167 0.000000 18 H 5.080429 2.817795 0.000000 19 H 5.918992 3.038035 3.605916 0.000000 20 H 7.983786 3.605191 5.005648 2.767011 0.000000 21 H 5.131651 2.808121 4.718289 2.287350 3.498323 22 H 8.635064 4.091969 4.308031 3.894987 2.487467 23 H 3.925236 2.262463 2.606088 4.771041 5.778108 24 H 2.503529 3.699406 3.896475 5.818201 7.260616 25 H 9.538014 6.001893 4.457811 5.996092 5.755737 26 H 2.273030 5.362488 5.707691 5.215480 7.587594 21 22 23 24 25 21 H 0.000000 22 H 5.302414 0.000000 23 H 4.602304 5.648451 0.000000 24 H 5.267190 7.406344 1.858461 0.000000 25 H 7.797442 3.404197 6.449247 8.089728 0.000000 26 H 4.394349 8.681864 5.284643 4.431263 9.955818 26 26 H 0.000000 Framework group C1[X(C10H10O6)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100147 0.530319 0.332050 2 6 0 -0.924820 -0.523944 0.001884 3 6 0 -0.318386 1.901427 -0.199968 4 8 0 1.389597 0.271962 -0.238509 5 6 0 -2.232288 -0.195154 0.004432 6 6 0 -1.747936 2.187753 0.188141 7 8 0 0.526138 2.923863 0.298715 8 6 0 2.211310 -0.629173 0.369510 9 6 0 -2.648702 1.196982 0.257030 10 6 0 -3.225674 -1.276595 -0.248453 11 6 0 3.582453 -0.663884 -0.237228 12 6 0 1.932404 -1.431463 1.405717 13 8 0 -4.504293 -0.822001 -0.214707 14 8 0 -2.957437 -2.441236 -0.461762 15 8 0 3.751903 0.271487 -1.198500 16 8 0 4.456895 -1.433869 0.097502 17 1 0 0.207782 0.615146 1.427167 18 1 0 -0.614623 -1.547669 -0.180891 19 1 0 -0.256816 1.859831 -1.304968 20 1 0 -2.019090 3.229630 0.330390 21 1 0 1.423449 2.704006 -0.002643 22 1 0 -3.693183 1.395033 0.468806 23 1 0 0.965101 -1.465910 1.890215 24 1 0 2.713767 -2.084160 1.772698 25 1 0 -5.067380 -1.599688 -0.386639 26 1 0 4.667529 0.154528 -1.514731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8938751 0.2860952 0.2311336 194 basis functions, 300 primitive gaussians, 194 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.2287138483 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -832.899251814 A.U. after 13 cycles Convg = 0.5498D-08 -V/T = 2.0079 S**2 = 0.0000 NROrb= 194 NOA= 59 NOB= 59 NVA= 135 NVB= 135 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 129.0661 Anisotropy = 34.0028 XX= 145.0063 YX= -12.7383 ZX= -18.2849 XY= -1.3508 YY= 130.9378 ZY= 2.2842 XZ= -3.9307 YZ= 8.9340 ZZ= 111.2543 Eigenvalues: 107.4119 128.0518 151.7346 2 C Isotropic = 80.7646 Anisotropy = 140.9701 XX= 77.7558 YX= -7.8496 ZX= -14.3642 XY= -0.7382 YY= -2.1647 ZY= -32.2145 XZ= 6.5394 YZ= -42.7847 ZZ= 166.7028 Eigenvalues: -10.4027 77.9518 174.7447 3 C Isotropic = 139.5054 Anisotropy = 29.0644 XX= 145.8759 YX= 16.0935 ZX= 13.8868 XY= 6.4700 YY= 146.1431 ZY= 9.4732 XZ= -4.7690 YZ= 1.6849 ZZ= 126.4973 Eigenvalues: 124.8640 134.7706 158.8817 4 O Isotropic = 240.6595 Anisotropy = 87.2476 XX= 175.3442 YX= 23.1954 ZX= 34.7571 XY= -14.7901 YY= 273.0347 ZY= 27.9378 XZ= 69.2440 YZ= -13.0052 ZZ= 273.5998 Eigenvalues: 152.9277 270.2263 298.8246 5 C Isotropic = 88.7920 Anisotropy = 114.3045 XX= 89.3841 YX= -23.0586 ZX= -6.7434 XY= -26.2105 YY= 19.7782 ZY= -31.6598 XZ= -0.1687 YZ= -35.2713 ZZ= 157.2137 Eigenvalues: 4.7997 96.5814 164.9950 6 C Isotropic = 84.0986 Anisotropy = 125.1536 XX= 55.5758 YX= 42.4276 ZX= 31.1688 XY= 41.3104 YY= 37.0012 ZY= -17.1328 XZ= 16.7965 YZ= -35.8844 ZZ= 159.7190 Eigenvalues: -4.3614 89.1229 167.5344 7 O Isotropic = 314.5456 Anisotropy = 31.6769 XX= 329.6505 YX= 1.4471 ZX= 4.3154 XY= -27.6608 YY= 304.3459 ZY= 0.1010 XZ= 9.2290 YZ= 15.2017 ZZ= 309.6405 Eigenvalues: 293.0392 314.9341 335.6636 8 C Isotropic = 69.4717 Anisotropy = 80.5461 XX= -2.3422 YX= 36.6752 ZX= 18.8068 XY= 36.0274 YY= 98.1826 ZY= 8.9372 XZ= 8.3387 YZ= 6.1751 ZZ= 112.5748 Eigenvalues: -14.9954 100.2415 123.1692 9 C Isotropic = 94.5325 Anisotropy = 128.6577 XX= 49.5590 YX= 40.3628 ZX= 29.6479 XY= 46.4267 YY= 62.6796 ZY= -23.4735 XZ= 29.0674 YZ= -27.1863 ZZ= 171.3588 Eigenvalues: 3.2861 100.0071 180.3042 10 C Isotropic = 58.4893 Anisotropy = 78.0824 XX= -22.9511 YX= -33.5308 ZX= -12.2916 XY= -10.1376 YY= 89.1259 ZY= -4.4540 XZ= -10.7544 YZ= -3.5958 ZZ= 109.2929 Eigenvalues: -28.1146 93.0381 110.5442 11 C Isotropic = 58.1786 Anisotropy = 74.4033 XX= 49.4389 YX= -22.1008 ZX= 48.0227 XY= -37.4721 YY= 79.6417 ZY= 43.3569 XZ= 62.5080 YZ= 35.7892 ZZ= 45.4551 Eigenvalues: -29.9605 96.7154 107.7808 12 C Isotropic = 115.2411 Anisotropy = 120.1733 XX= 56.9701 YX= 41.3145 ZX= 18.5018 XY= 55.2367 YY= 136.9340 ZY= 39.8977 XZ= 6.8756 YZ= 35.2017 ZZ= 151.8191 Eigenvalues: 34.0778 116.2888 195.3566 13 O Isotropic = 164.2168 Anisotropy = 164.4007 XX= 252.8826 YX= -13.4822 ZX= -0.6651 XY= -124.0092 YY= 47.6563 ZY= -33.5287 XZ= -21.8028 YZ= -29.0863 ZZ= 192.1115 Eigenvalues: 20.3313 198.5019 273.8173 14 O Isotropic = -38.1894 Anisotropy = 525.7021 XX= -190.6792 YX= 29.3881 ZX= -17.4002 XY= 35.2930 YY= -218.2259 ZY= -101.2878 XZ= -23.7946 YZ= -86.1708 ZZ= 294.3367 Eigenvalues: -248.8409 -178.0061 312.2786 15 O Isotropic = 164.0325 Anisotropy = 153.1201 XX= 44.5878 YX= 28.8053 ZX= 50.1485 XY= 108.8590 YY= 211.6227 ZY= -53.3566 XZ= -27.3760 YZ= -16.3664 ZZ= 235.8869 Eigenvalues: 17.5198 208.4652 266.1126 16 O Isotropic = -45.7175 Anisotropy = 518.4979 XX= -154.9984 YX= 124.5279 ZX= 85.2626 XY= 126.1731 YY= -14.1448 ZY= 240.0317 XZ= 91.0177 YZ= 241.0586 ZZ= 31.9905 Eigenvalues: -253.4627 -183.6377 299.9478 17 H Isotropic = 27.0086 Anisotropy = 3.3858 XX= 28.0511 YX= -0.2567 ZX= -2.2488 XY= -2.3910 YY= 25.9519 ZY= -0.5936 XZ= -0.5059 YZ= -0.1508 ZZ= 27.0227 Eigenvalues: 24.8461 26.9138 29.2658 18 H Isotropic = 24.2374 Anisotropy = 8.5527 XX= 29.1963 YX= 0.8125 ZX= 1.2197 XY= 2.3292 YY= 23.0588 ZY= 0.1653 XZ= 2.8131 YZ= -1.1382 ZZ= 20.4571 Eigenvalues: 19.7983 22.9747 29.9392 19 H Isotropic = 26.7182 Anisotropy = 3.7187 XX= 26.1641 YX= 0.4857 ZX= 2.1533 XY= 1.5182 YY= 25.3690 ZY= -0.0649 XZ= 0.4669 YZ= -1.1733 ZZ= 28.6216 Eigenvalues: 24.3085 26.6487 29.1973 20 H Isotropic = 25.3905 Anisotropy = 2.7225 XX= 27.1852 YX= 0.5059 ZX= -0.4072 XY= -0.7127 YY= 26.0552 ZY= -0.0750 XZ= -0.1663 YZ= -2.1303 ZZ= 22.9310 Eigenvalues: 22.5610 26.4050 27.2054 21 H Isotropic = 31.2307 Anisotropy = 17.7330 XX= 41.7110 YX= 0.3105 ZX= -5.0317 XY= -0.9416 YY= 30.2881 ZY= 2.3086 XZ= -5.5090 YZ= 0.9898 ZZ= 21.6929 Eigenvalues: 20.1599 30.4794 43.0527 22 H Isotropic = 25.2806 Anisotropy = 5.4221 XX= 27.4953 YX= 0.7694 ZX= -0.3530 XY= 2.9645 YY= 26.4051 ZY= 0.8297 XZ= -0.7541 YZ= 0.7784 ZZ= 21.9415 Eigenvalues: 21.6571 25.2894 28.8953 23 H Isotropic = 26.9342 Anisotropy = 6.8998 XX= 25.3983 YX= -0.0060 ZX= -0.0714 XY= 0.8312 YY= 27.5726 ZY= -4.4389 XZ= -0.4698 YZ= -3.1449 ZZ= 27.8317 Eigenvalues: 23.9000 25.3685 31.5340 24 H Isotropic = 25.6298 Anisotropy = 5.3746 XX= 25.0980 YX= -1.1483 ZX= 0.0588 XY= -0.4464 YY= 25.4286 ZY= -2.7855 XZ= 0.0353 YZ= -3.6284 ZZ= 26.3628 Eigenvalues: 22.5252 25.1513 29.2129 25 H Isotropic = 26.6369 Anisotropy = 12.8818 XX= 31.9126 YX= 7.4111 ZX= 1.6896 XY= 4.6165 YY= 23.5599 ZY= 0.0540 XZ= 1.1963 YZ= 0.2106 ZZ= 24.4381 Eigenvalues: 20.3381 24.3478 35.2248 26 H Isotropic = 26.5472 Anisotropy = 12.7946 XX= 30.2152 YX= 2.0921 ZX= -4.7963 XY= 4.2152 YY= 22.6097 ZY= -0.3982 XZ= -6.8361 YZ= 0.5757 ZZ= 26.8166 Eigenvalues: 20.3512 24.2134 35.0769 End of Minotr Frequency-dependent properties file 721 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18069 -19.17411 -19.17303 -19.12226 -19.11810 Alpha occ. eigenvalues -- -19.11314 -10.32533 -10.32140 -10.26812 -10.26049 Alpha occ. eigenvalues -- -10.24518 -10.21837 -10.21421 -10.19832 -10.19711 Alpha occ. eigenvalues -- -10.19096 -1.16204 -1.15509 -1.12773 -1.06760 Alpha occ. eigenvalues -- -1.06302 -1.05790 -0.90095 -0.83375 -0.80072 Alpha occ. eigenvalues -- -0.78301 -0.71223 -0.69348 -0.66166 -0.61512 Alpha occ. eigenvalues -- -0.59657 -0.57516 -0.56480 -0.54247 -0.52004 Alpha occ. eigenvalues -- -0.51376 -0.49695 -0.48828 -0.48457 -0.47768 Alpha occ. eigenvalues -- -0.47515 -0.46264 -0.45689 -0.43302 -0.42960 Alpha occ. eigenvalues -- -0.41229 -0.40123 -0.38756 -0.38080 -0.37585 Alpha occ. eigenvalues -- -0.35016 -0.33221 -0.33031 -0.32597 -0.29567 Alpha occ. eigenvalues -- -0.29333 -0.28516 -0.26520 -0.24526 Alpha virt. eigenvalues -- -0.06376 -0.03605 0.01295 0.09156 0.09825 Alpha virt. eigenvalues -- 0.10787 0.11072 0.12762 0.13401 0.14466 Alpha virt. eigenvalues -- 0.15334 0.17124 0.18796 0.19541 0.20075 Alpha virt. eigenvalues -- 0.21219 0.22840 0.24145 0.26068 0.27799 Alpha virt. eigenvalues -- 0.29491 0.29988 0.31827 0.32916 0.37317 Alpha virt. eigenvalues -- 0.38659 0.40874 0.41839 0.45736 0.47678 Alpha virt. eigenvalues -- 0.50783 0.67412 0.68252 0.69176 0.69557 Alpha virt. eigenvalues -- 0.71708 0.72243 0.73605 0.74124 0.75301 Alpha virt. eigenvalues -- 0.76829 0.79043 0.80191 0.80949 0.82158 Alpha virt. eigenvalues -- 0.83121 0.83450 0.84202 0.85752 0.87766 Alpha virt. eigenvalues -- 0.88213 0.89714 0.91093 0.94594 0.96657 Alpha virt. eigenvalues -- 0.97314 0.98245 1.01574 1.03090 1.04342 Alpha virt. eigenvalues -- 1.06663 1.07545 1.08197 1.10225 1.15296 Alpha virt. eigenvalues -- 1.19025 1.23241 1.26896 1.27140 1.32961 Alpha virt. eigenvalues -- 1.36209 1.41157 1.43189 1.43397 1.44054 Alpha virt. eigenvalues -- 1.46882 1.51658 1.54676 1.56480 1.58681 Alpha virt. eigenvalues -- 1.59448 1.60105 1.62294 1.63769 1.65595 Alpha virt. eigenvalues -- 1.66364 1.67433 1.68415 1.69237 1.72581 Alpha virt. eigenvalues -- 1.74087 1.78977 1.79316 1.84049 1.87138 Alpha virt. eigenvalues -- 1.92485 1.95201 2.02382 2.05409 2.05477 Alpha virt. eigenvalues -- 2.06318 2.08835 2.08987 2.11967 2.13854 Alpha virt. eigenvalues -- 2.14099 2.22162 2.24134 2.25324 2.27220 Alpha virt. eigenvalues -- 2.30074 2.36920 2.39866 2.42098 2.43929 Alpha virt. eigenvalues -- 2.49072 2.57471 2.61255 2.63219 2.64346 Alpha virt. eigenvalues -- 2.65014 2.69036 2.73027 2.74952 2.76962 Alpha virt. eigenvalues -- 2.77469 2.80990 2.83239 2.88736 3.15234 Alpha virt. eigenvalues -- 3.17693 3.36411 3.39826 3.51603 3.64558 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.013440 2 C -0.076937 3 C 0.039046 4 O -0.574294 5 C -0.182556 6 C -0.110866 7 O -0.478995 8 C 0.181369 9 C -0.122003 10 C 0.695798 11 C 0.659013 12 C -0.251660 13 O -0.479375 14 O -0.503138 15 O -0.466406 16 O -0.496937 17 H 0.209244 18 H 0.199826 19 H 0.189407 20 H 0.181088 21 H 0.266156 22 H 0.174908 23 H 0.165411 24 H 0.188786 25 H 0.289997 26 H 0.289678 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.222684 2 C 0.122889 3 C 0.228453 4 O -0.574294 5 C -0.182556 6 C 0.070222 7 O -0.212839 8 C 0.181369 9 C 0.052905 10 C 0.695798 11 C 0.659013 12 C 0.102537 13 O -0.189379 14 O -0.503138 15 O -0.176727 16 O -0.496937 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4452.9940 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0096 Y= 0.8807 Z= -0.3137 Tot= 1.3760 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H10O6\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\chorismic_acid_3550\\ 0,1\C,0,0.0948241256,0.3085293393,0.5452922082\C,0,-0.7617503841,-0.72 92553257,-0.1331784043\C,0,-0.7201310552,1.5472945446,0.9187345327\O,0 ,1.1699475807,0.7861813403,-0.2738080214\C,0,-2.0421764148,-0.88525884 97,0.2589371122\C,0,-1.9874055151,1.1337993581,1.6253169407\O,0,0.0262 62466,2.420493738,1.7480115634\C,0,2.2947214171,0.0264468296,-0.394769 1432\C,0,-2.6172716267,-0.0013867456,1.290093456\C,0,-2.8403200849,-1. 9717571837,-0.3757036283\C,0,3.3922898649,0.7307209173,-1.135519294\C, 0,2.5068303486,-1.2125860069,0.0689015922\O,0,-4.1081711174,-2.0303184 836,0.105737353\O,0,-2.4345026003,-2.7362178573,-1.2270287189\O,0,3.07 5943359,2.007543248,-1.4474896657\O,0,4.4570112759,0.2252082995,-1.419 0617792\H,0,0.5166182645,-0.1074973134,1.4764600336\H,0,-0.3342185405, -1.379344969,-0.8896443811\H,0,-0.9954835944,2.0582227503,-0.024493129 6\H,0,-2.3944931977,1.8306475184,2.3519182866\H,0,0.8115478131,2.67464 49497,1.2351230908\H,0,-3.5631993896,-0.2785127289,1.7411309539\H,0,1. 7611439461,-1.7844693562,0.6060245603\H,0,3.4724243155,-1.66764067,-0. 109341688\H,0,-4.5380709536,-2.7673263933,-0.3669456461\H,0,3.85413957 4,2.3588726688,-1.9197501625\\Version=IA64L-G03RevC.02\State=1-A\HF=-8 32.8992518\RMSD=5.498e-09\Dipole=-0.4742124,0.2133632,0.1506194\PG=C01 [X(C10H10O6)]\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 1 minutes 17.1 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 03:26:26 2007.