Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4446.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4447. 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 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------- Oxalosuccinate_7753 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.2113 2.1059 -1.8091 O 2.7556 -1.3344 -0.6356 O -0.7477 -0.9798 2.8975 O -1.4226 2.3671 0.2163 O 0.8852 -2.2125 -0.7099 O -0.2999 0.9456 2.3358 O -1.8793 -1.368 0.5657 C -0.6113 0.249 -0.4911 C 0.9447 0.1459 -0.6306 C -1.099 1.614 -0.6898 C 1.5404 -1.182 -0.6584 C -0.7256 -0.1486 1.9951 C -1.1048 -0.4304 0.7191 H -1.0172 1.6438 -2.5326 H 3.2994 -0.6445 -0.5894 H -0.9738 -1.8145 2.7393 H -1.0034 -0.2981 -1.3584 H 1.2621 0.6395 -1.5534 H 1.4083 0.7018 0.1895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.2278 estimate D2E/DX2 ! ! R2 R(1,14) 0.8801 estimate D2E/DX2 ! ! R3 R(2,11) 1.2249 estimate D2E/DX2 ! ! R4 R(2,15) 0.8797 estimate D2E/DX2 ! ! R5 R(3,12) 1.2271 estimate D2E/DX2 ! ! R6 R(3,16) 0.8791 estimate D2E/DX2 ! ! R7 R(4,10) 1.2218 estimate D2E/DX2 ! ! R8 R(5,11) 1.2222 estimate D2E/DX2 ! ! R9 R(6,12) 1.2225 estimate D2E/DX2 ! ! R10 R(7,13) 1.2258 estimate D2E/DX2 ! ! R11 R(8,9) 1.5656 estimate D2E/DX2 ! ! R12 R(8,10) 1.4631 estimate D2E/DX2 ! ! R13 R(8,13) 1.473 estimate D2E/DX2 ! ! R14 R(8,17) 1.0978 estimate D2E/DX2 ! ! R15 R(9,11) 1.4557 estimate D2E/DX2 ! ! R16 R(9,18) 1.0936 estimate D2E/DX2 ! ! R17 R(9,19) 1.0939 estimate D2E/DX2 ! ! R18 R(12,13) 1.3607 estimate D2E/DX2 ! ! A1 A(10,1,14) 121.257 estimate D2E/DX2 ! ! A2 A(11,2,15) 121.1098 estimate D2E/DX2 ! ! A3 A(12,3,16) 121.0271 estimate D2E/DX2 ! ! A4 A(9,8,10) 112.3725 estimate D2E/DX2 ! ! A5 A(9,8,13) 112.0738 estimate D2E/DX2 ! ! A6 A(9,8,17) 104.581 estimate D2E/DX2 ! ! A7 A(10,8,13) 115.4817 estimate D2E/DX2 ! ! A8 A(10,8,17) 103.8035 estimate D2E/DX2 ! ! A9 A(13,8,17) 107.4304 estimate D2E/DX2 ! ! A10 A(8,9,11) 117.9359 estimate D2E/DX2 ! ! A11 A(8,9,18) 109.5064 estimate D2E/DX2 ! ! A12 A(8,9,19) 108.7201 estimate D2E/DX2 ! ! A13 A(11,9,18) 106.0725 estimate D2E/DX2 ! ! A14 A(11,9,19) 107.7267 estimate D2E/DX2 ! ! A15 A(18,9,19) 106.2754 estimate D2E/DX2 ! ! A16 A(1,10,4) 113.885 estimate D2E/DX2 ! ! A17 A(1,10,8) 121.8768 estimate D2E/DX2 ! ! A18 A(4,10,8) 124.2373 estimate D2E/DX2 ! ! A19 A(2,11,5) 115.3213 estimate D2E/DX2 ! ! A20 A(2,11,9) 121.2732 estimate D2E/DX2 ! ! A21 A(5,11,9) 123.4051 estimate D2E/DX2 ! ! A22 A(3,12,6) 114.0544 estimate D2E/DX2 ! ! A23 A(3,12,13) 122.9799 estimate D2E/DX2 ! ! A24 A(6,12,13) 122.9397 estimate D2E/DX2 ! ! A25 A(7,13,8) 117.4956 estimate D2E/DX2 ! ! A26 A(7,13,12) 116.8638 estimate D2E/DX2 ! ! A27 A(8,13,12) 125.5618 estimate D2E/DX2 ! ! D1 D(14,1,10,4) -178.987 estimate D2E/DX2 ! ! D2 D(14,1,10,8) 1.349 estimate D2E/DX2 ! ! D3 D(15,2,11,5) -179.2943 estimate D2E/DX2 ! ! D4 D(15,2,11,9) 0.9441 estimate D2E/DX2 ! ! D5 D(16,3,12,6) -174.8961 estimate D2E/DX2 ! ! D6 D(16,3,12,13) 3.3002 estimate D2E/DX2 ! ! D7 D(10,8,9,11) -170.8558 estimate D2E/DX2 ! ! D8 D(10,8,9,18) -49.5036 estimate D2E/DX2 ! ! D9 D(10,8,9,19) 66.2163 estimate D2E/DX2 ! ! D10 D(13,8,9,11) 57.1573 estimate D2E/DX2 ! ! D11 D(13,8,9,18) 178.5096 estimate D2E/DX2 ! ! D12 D(13,8,9,19) -65.7705 estimate D2E/DX2 ! ! D13 D(17,8,9,11) -58.9137 estimate D2E/DX2 ! ! D14 D(17,8,9,18) 62.4385 estimate D2E/DX2 ! ! D15 D(17,8,9,19) 178.1584 estimate D2E/DX2 ! ! D16 D(9,8,10,1) 77.8744 estimate D2E/DX2 ! ! D17 D(9,8,10,4) -101.7539 estimate D2E/DX2 ! ! D18 D(13,8,10,1) -151.8587 estimate D2E/DX2 ! ! D19 D(13,8,10,4) 28.513 estimate D2E/DX2 ! ! D20 D(17,8,10,1) -34.5499 estimate D2E/DX2 ! ! D21 D(17,8,10,4) 145.8218 estimate D2E/DX2 ! ! D22 D(9,8,13,7) -118.5561 estimate D2E/DX2 ! ! D23 D(9,8,13,12) 58.1029 estimate D2E/DX2 ! ! D24 D(10,8,13,7) 111.0334 estimate D2E/DX2 ! ! D25 D(10,8,13,12) -72.3077 estimate D2E/DX2 ! ! D26 D(17,8,13,7) -4.222 estimate D2E/DX2 ! ! D27 D(17,8,13,12) 172.4369 estimate D2E/DX2 ! ! D28 D(8,9,11,2) -172.8806 estimate D2E/DX2 ! ! D29 D(8,9,11,5) 7.3776 estimate D2E/DX2 ! ! D30 D(18,9,11,2) 64.0189 estimate D2E/DX2 ! ! D31 D(18,9,11,5) -115.723 estimate D2E/DX2 ! ! D32 D(19,9,11,2) -49.4525 estimate D2E/DX2 ! ! D33 D(19,9,11,5) 130.8057 estimate D2E/DX2 ! ! D34 D(3,12,13,7) 24.033 estimate D2E/DX2 ! ! D35 D(3,12,13,8) -152.6448 estimate D2E/DX2 ! ! D36 D(6,12,13,7) -157.9296 estimate D2E/DX2 ! ! D37 D(6,12,13,8) 25.3926 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 92 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.380433 0.000000 3 O 5.646995 4.988151 0.000000 4 O 2.053075 5.646609 4.341205 0.000000 5 O 4.924645 2.067602 4.147197 5.211192 0.000000 6 O 4.399675 4.833601 2.055042 2.788081 4.544705 7 O 4.260737 4.788168 2.620784 3.779104 3.159556 8 C 2.354825 3.723446 3.607099 2.375915 2.889008 9 C 3.143056 2.338947 4.071721 3.354859 2.360483 10 C 1.227766 4.853240 4.440713 1.221840 4.310401 11 C 4.439172 1.224931 4.233286 4.705378 1.222240 12 C 4.448664 4.521665 1.227073 3.158906 3.764490 13 C 3.582730 4.189883 2.274816 2.860037 3.029525 14 H 0.880150 5.167427 6.036712 2.871230 4.670376 15 H 5.422064 0.879667 5.352562 5.658283 2.881233 16 H 6.009483 5.052610 0.879132 4.904358 3.938434 17 H 2.454703 3.965657 4.317729 3.123892 2.766277 18 H 2.886766 2.639921 5.145089 3.650213 2.997908 19 H 3.581648 2.577231 3.848296 3.284500 3.094463 6 7 8 9 10 6 O 0.000000 7 O 3.313684 0.000000 8 C 2.928068 2.310701 0.000000 9 C 3.314827 3.420234 1.565639 0.000000 10 C 3.199934 3.328284 1.463065 2.517048 0.000000 11 C 4.108360 3.636944 2.589510 1.455661 3.845131 12 C 1.222526 2.204800 2.520385 3.125849 3.233400 13 C 2.270453 1.225755 1.472994 2.520766 2.482862 14 H 4.970244 4.406089 2.505583 3.116145 1.844855 15 H 4.903078 5.355058 4.012677 2.484158 4.945384 16 H 2.869687 2.396629 3.850315 4.345116 4.850672 17 H 3.960911 2.369398 1.097848 2.126481 2.027879 18 H 4.202311 4.288244 2.188744 1.093592 2.696340 19 H 2.753904 3.903064 2.178768 1.093853 2.809240 11 12 13 14 15 11 C 0.000000 12 C 3.639194 0.000000 13 C 3.075629 1.360654 0.000000 14 H 4.247245 4.878298 3.857918 0.000000 15 H 1.840584 4.808969 4.599455 5.257887 0.000000 16 H 4.273830 1.841374 2.452367 6.305129 5.541605 17 H 2.782480 3.368306 2.084176 2.269342 4.384683 18 H 2.048497 4.142934 3.451255 2.676315 2.593944 19 H 2.070045 2.921798 2.806782 3.765666 2.448564 16 17 18 19 16 H 0.000000 17 H 4.369381 0.000000 18 H 5.426660 2.459595 0.000000 19 H 4.302051 3.035143 1.750130 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.886089 -2.453013 0.309697 2 8 0 3.117399 -0.842637 -0.839586 3 8 0 -0.134894 2.889005 -0.223886 4 8 0 -2.522163 -0.718721 -0.586270 5 8 0 2.416080 -0.151695 0.978580 6 8 0 -1.066357 1.506163 -1.425269 7 8 0 -0.312507 1.219856 1.788801 8 6 0 -0.376761 -0.649654 0.432283 9 6 0 0.813985 -1.061161 -0.497239 10 6 0 -1.635605 -1.282251 0.037702 11 6 0 2.157624 -0.667601 -0.098876 12 6 0 -0.558108 1.742983 -0.338912 13 6 0 -0.437867 0.807132 0.641447 14 1 0 -1.319924 -2.946443 0.768662 15 1 0 3.016821 -1.199933 -1.637106 16 1 0 0.307072 3.138949 0.493796 17 1 0 -0.143808 -1.111439 1.400662 18 1 0 0.835926 -2.149465 -0.602394 19 1 0 0.632545 -0.660020 -1.498578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8994883 0.7419543 0.5223578 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 855.4018931310 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.679538806 A.U. after 17 cycles Convg = 0.2965D-08 -V/T = 2.0055 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22943 -19.21994 -19.21037 -19.18261 -19.13363 Alpha occ. eigenvalues -- -19.13288 -19.11736 -10.33731 -10.32596 -10.32079 Alpha occ. eigenvalues -- -10.30569 -10.25010 -10.24634 -1.19385 -1.18371 Alpha occ. eigenvalues -- -1.18104 -1.08086 -1.03172 -1.02888 -1.01570 Alpha occ. eigenvalues -- -0.86001 -0.76864 -0.73800 -0.71605 -0.70819 Alpha occ. eigenvalues -- -0.68861 -0.59979 -0.55910 -0.53689 -0.51655 Alpha occ. eigenvalues -- -0.49893 -0.49246 -0.48400 -0.46997 -0.46159 Alpha occ. eigenvalues -- -0.44909 -0.43132 -0.41563 -0.40994 -0.39844 Alpha occ. eigenvalues -- -0.38694 -0.37837 -0.32841 -0.32028 -0.32000 Alpha occ. eigenvalues -- -0.30611 -0.27989 -0.27371 -0.25251 Alpha virt. eigenvalues -- -0.10139 -0.00580 0.00095 0.03564 0.04364 Alpha virt. eigenvalues -- 0.06777 0.09187 0.11250 0.12384 0.14680 Alpha virt. eigenvalues -- 0.16368 0.21943 0.23325 0.25133 0.27773 Alpha virt. eigenvalues -- 0.29647 0.32285 0.35507 0.36098 0.42237 Alpha virt. eigenvalues -- 0.42958 0.46012 0.48112 0.52540 0.53969 Alpha virt. eigenvalues -- 0.55413 0.56120 0.57424 0.58034 0.59818 Alpha virt. eigenvalues -- 0.61072 0.61483 0.63059 0.65331 0.66854 Alpha virt. eigenvalues -- 0.68496 0.69295 0.72281 0.74667 0.76879 Alpha virt. eigenvalues -- 0.77265 0.79291 0.80268 0.82081 0.82348 Alpha virt. eigenvalues -- 0.84178 0.85801 0.86773 0.90089 0.90364 Alpha virt. eigenvalues -- 0.91935 0.92862 0.93478 0.94713 0.95619 Alpha virt. eigenvalues -- 0.98664 1.00025 1.01164 1.01598 1.02963 Alpha virt. eigenvalues -- 1.04992 1.07546 1.08295 1.09748 1.11084 Alpha virt. eigenvalues -- 1.12785 1.14041 1.21924 1.25071 1.28749 Alpha virt. eigenvalues -- 1.29616 1.33656 1.35973 1.38397 1.40142 Alpha virt. eigenvalues -- 1.41841 1.43581 1.47770 1.51477 1.53019 Alpha virt. eigenvalues -- 1.54289 1.59674 1.62011 1.64657 1.66341 Alpha virt. eigenvalues -- 1.67725 1.68908 1.73008 1.73832 1.74300 Alpha virt. eigenvalues -- 1.76296 1.77430 1.79689 1.80988 1.81466 Alpha virt. eigenvalues -- 1.81981 1.84221 1.84448 1.85826 1.86647 Alpha virt. eigenvalues -- 1.88021 1.89348 1.90141 1.94071 1.97645 Alpha virt. eigenvalues -- 2.00090 2.01150 2.02641 2.05420 2.06320 Alpha virt. eigenvalues -- 2.12111 2.13643 2.14665 2.16940 2.25989 Alpha virt. eigenvalues -- 2.29792 2.34615 2.37805 2.43072 2.45997 Alpha virt. eigenvalues -- 2.47244 2.52368 2.55066 2.58582 2.62961 Alpha virt. eigenvalues -- 2.63245 2.63685 2.64394 2.67301 2.67944 Alpha virt. eigenvalues -- 2.71387 2.75345 2.83065 2.85378 2.87873 Alpha virt. eigenvalues -- 2.89748 2.92253 2.95081 2.97996 3.02570 Alpha virt. eigenvalues -- 3.03341 3.18397 3.19889 3.26841 3.30423 Alpha virt. eigenvalues -- 3.87740 3.92983 3.97553 4.06988 4.15258 Alpha virt. eigenvalues -- 4.19829 4.27464 4.28648 4.35432 4.50272 Alpha virt. eigenvalues -- 4.52462 4.64265 4.77528 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.453504 2 O -0.450819 3 O -0.454767 4 O -0.441181 5 O -0.469118 6 O -0.432531 7 O -0.432422 8 C -0.275935 9 C -0.434903 10 C 0.533540 11 C 0.553858 12 C 0.496934 13 C 0.439114 14 H 0.408417 15 H 0.414902 16 H 0.419986 17 H 0.188200 18 H 0.176453 19 H 0.213776 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.045088 2 O -0.035917 3 O -0.034781 4 O -0.441181 5 O -0.469118 6 O -0.432531 7 O -0.432422 8 C -0.087735 9 C -0.044674 10 C 0.533540 11 C 0.553858 12 C 0.496934 13 C 0.439114 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2218.7524 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8201 Y= -4.0940 Z= -0.3147 Tot= 5.6083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.155135375 RMS 0.042262204 Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01123 0.01255 0.01352 0.01720 Eigenvalues --- 0.01836 0.01940 0.02609 0.03020 0.03726 Eigenvalues --- 0.03805 0.03970 0.03979 0.04008 0.05332 Eigenvalues --- 0.05659 0.06733 0.10435 0.13447 0.16000 Eigenvalues --- 0.16000 0.16000 0.18479 0.20041 0.22035 Eigenvalues --- 0.24975 0.24995 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26363 0.33921 Eigenvalues --- 0.34371 0.34401 0.35384 0.36583 0.37513 Eigenvalues --- 0.52815 0.76913 0.77074 0.77253 0.92024 Eigenvalues --- 0.92317 0.92878 0.93231 0.94273 0.94398 Eigenvalues --- 0.945731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=1.714D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.901D-01. Angle between NR and scaled steps= 61.72 degrees. Angle between quadratic step and forces= 12.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04964478 RMS(Int)= 0.00090484 Iteration 2 RMS(Cart)= 0.00187028 RMS(Int)= 0.00001854 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00001830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32014 0.15514 0.00000 0.10272 0.10272 2.42286 R2 1.66324 0.12090 0.00000 0.08895 0.08895 1.75219 R3 2.31478 0.15254 0.00000 0.10020 0.10020 2.41499 R4 1.66233 0.12160 0.00000 0.08936 0.08936 1.75169 R5 2.31883 0.14545 0.00000 0.09612 0.09612 2.41495 R6 1.66132 0.12443 0.00000 0.09132 0.09132 1.75264 R7 2.30894 0.00325 0.00000 0.00212 0.00212 2.31106 R8 2.30970 0.00879 0.00000 0.00573 0.00573 2.31543 R9 2.31024 0.01903 0.00000 0.01241 0.01241 2.32265 R10 2.31634 0.00990 0.00000 0.00652 0.00652 2.32286 R11 2.95863 -0.00728 0.00000 -0.00853 -0.00853 2.95010 R12 2.76479 0.04475 0.00000 0.04681 0.04681 2.81161 R13 2.78355 0.03329 0.00000 0.03527 0.03527 2.81883 R14 2.07463 0.00074 0.00000 0.00079 0.00079 2.07543 R15 2.75080 0.04033 0.00000 0.04178 0.04178 2.79258 R16 2.06659 0.00499 0.00000 0.00534 0.00534 2.07193 R17 2.06708 0.00435 0.00000 0.00466 0.00466 2.07174 R18 2.57126 0.12635 0.00000 0.11299 0.11299 2.68426 A1 2.11633 -0.01223 0.00000 -0.01630 -0.01630 2.10003 A2 2.11376 -0.01278 0.00000 -0.01704 -0.01704 2.09672 A3 2.11232 -0.01989 0.00000 -0.02652 -0.02652 2.08580 A4 1.96127 -0.00928 0.00000 -0.01173 -0.01171 1.94956 A5 1.95606 0.00155 0.00000 0.00158 0.00159 1.95765 A6 1.82528 0.00581 0.00000 0.00826 0.00828 1.83356 A7 2.01554 0.00573 0.00000 0.00709 0.00708 2.02262 A8 1.81171 0.00357 0.00000 0.00530 0.00533 1.81705 A9 1.87501 -0.00709 0.00000 -0.00997 -0.00998 1.86504 A10 2.05837 -0.01524 0.00000 -0.01877 -0.01875 2.03962 A11 1.91125 0.00101 0.00000 0.00057 0.00061 1.91185 A12 1.89752 0.00201 0.00000 0.00193 0.00197 1.89949 A13 1.85131 0.00831 0.00000 0.01088 0.01084 1.86216 A14 1.88019 0.00785 0.00000 0.01027 0.01024 1.89042 A15 1.85486 -0.00290 0.00000 -0.00356 -0.00362 1.85124 A16 1.98767 0.04344 0.00000 0.05171 0.05171 2.03938 A17 2.12715 -0.03666 0.00000 -0.04364 -0.04364 2.08351 A18 2.16835 -0.00677 0.00000 -0.00806 -0.00806 2.16029 A19 2.01274 0.03744 0.00000 0.04457 0.04457 2.05730 A20 2.11662 -0.02721 0.00000 -0.03240 -0.03240 2.08422 A21 2.15383 -0.01023 0.00000 -0.01217 -0.01217 2.14165 A22 1.99063 0.04959 0.00000 0.05904 0.05904 2.04966 A23 2.14640 -0.03891 0.00000 -0.04631 -0.04631 2.10010 A24 2.14570 -0.01064 0.00000 -0.01265 -0.01266 2.13305 A25 2.05068 0.01012 0.00000 0.01204 0.01204 2.06273 A26 2.03966 0.00220 0.00000 0.00261 0.00261 2.04227 A27 2.19147 -0.01235 0.00000 -0.01470 -0.01470 2.17676 D1 -3.12391 0.00146 0.00000 0.00239 0.00243 -3.12149 D2 0.02355 -0.00029 0.00000 -0.00054 -0.00057 0.02297 D3 -3.12928 0.00018 0.00000 0.00030 0.00030 -3.12898 D4 0.01648 0.00032 0.00000 0.00050 0.00050 0.01698 D5 -3.05251 -0.00417 0.00000 -0.00677 -0.00679 -3.05930 D6 0.05760 -0.00275 0.00000 -0.00421 -0.00420 0.05340 D7 -2.98200 -0.00086 0.00000 -0.00179 -0.00179 -2.98378 D8 -0.86400 -0.00002 0.00000 -0.00047 -0.00044 -0.86444 D9 1.15569 -0.00182 0.00000 -0.00334 -0.00334 1.15236 D10 0.99758 -0.00190 0.00000 -0.00255 -0.00256 0.99502 D11 3.11558 -0.00107 0.00000 -0.00123 -0.00122 3.11436 D12 -1.14791 -0.00286 0.00000 -0.00410 -0.00411 -1.15202 D13 -1.02824 0.00237 0.00000 0.00370 0.00369 -1.02455 D14 1.08976 0.00320 0.00000 0.00502 0.00503 1.09479 D15 3.10945 0.00141 0.00000 0.00215 0.00214 3.11159 D16 1.35917 0.00162 0.00000 0.00259 0.00258 1.36175 D17 -1.77594 -0.00048 0.00000 -0.00084 -0.00083 -1.77677 D18 -2.65043 0.00025 0.00000 0.00017 0.00014 -2.65029 D19 0.49765 -0.00185 0.00000 -0.00326 -0.00327 0.49438 D20 -0.60301 -0.00307 0.00000 -0.00482 -0.00482 -0.60783 D21 2.54507 -0.00516 0.00000 -0.00825 -0.00823 2.53684 D22 -2.06919 -0.00972 0.00000 -0.01510 -0.01510 -2.08429 D23 1.01409 -0.01033 0.00000 -0.01607 -0.01607 0.99802 D24 1.93790 -0.00313 0.00000 -0.00627 -0.00627 1.93162 D25 -1.26201 -0.00374 0.00000 -0.00723 -0.00724 -1.26925 D26 -0.07369 -0.00608 0.00000 -0.01020 -0.01019 -0.08388 D27 3.00959 -0.00669 0.00000 -0.01116 -0.01115 2.99844 D28 -3.01734 -0.00046 0.00000 -0.00075 -0.00075 -3.01809 D29 0.12876 -0.00042 0.00000 -0.00066 -0.00067 0.12809 D30 1.11734 0.00188 0.00000 0.00251 0.00257 1.11991 D31 -2.01975 0.00193 0.00000 0.00260 0.00265 -2.01710 D32 -0.86311 -0.00229 0.00000 -0.00322 -0.00326 -0.86637 D33 2.28299 -0.00224 0.00000 -0.00313 -0.00318 2.27981 D34 0.41946 -0.00705 0.00000 -0.01141 -0.01140 0.40806 D35 -2.66415 -0.00668 0.00000 -0.01074 -0.01073 -2.67489 D36 -2.75639 -0.00452 0.00000 -0.00744 -0.00745 -2.76384 D37 0.44318 -0.00415 0.00000 -0.00677 -0.00678 0.43640 Item Value Threshold Converged? Maximum Force 0.155135 0.002500 NO RMS Force 0.042262 0.001667 NO Maximum Displacement 0.162672 0.010000 NO RMS Displacement 0.049739 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.418110 0.000000 3 O 5.801582 5.050591 0.000000 4 O 2.134420 5.689486 4.449631 0.000000 5 O 4.923411 2.144448 4.163646 5.214294 0.000000 6 O 4.511678 4.849080 2.142725 2.841932 4.550400 7 O 4.331249 4.850142 2.661559 3.815136 3.145009 8 C 2.393535 3.762514 3.692502 2.394251 2.872219 9 C 3.152355 2.381623 4.144973 3.357878 2.375269 10 C 1.282122 4.903490 4.553190 1.222961 4.319457 11 C 4.455898 1.277955 4.272965 4.725346 1.225272 12 C 4.568229 4.561305 1.277936 3.215658 3.777092 13 C 3.654479 4.233924 2.341779 2.894709 3.005286 14 H 0.927221 5.164619 6.167871 2.979810 4.620764 15 H 5.436056 0.926955 5.427568 5.673493 2.986123 16 H 6.127088 5.117080 0.927455 4.997938 3.925668 17 H 2.472821 4.010909 4.390079 3.143373 2.743436 18 H 2.868694 2.679850 5.223600 3.649388 3.021032 19 H 3.603809 2.612279 3.923100 3.281141 3.116949 6 7 8 9 10 6 O 0.000000 7 O 3.366806 0.000000 8 C 2.971659 2.338389 0.000000 9 C 3.325407 3.447475 1.561125 0.000000 10 C 3.256538 3.376091 1.487838 2.523590 0.000000 11 C 4.116949 3.647191 2.589533 1.477772 3.869281 12 C 1.229095 2.261569 2.579979 3.158134 3.306160 13 C 2.321586 1.229205 1.491658 2.533622 2.525205 14 H 5.078310 4.452884 2.529350 3.104245 1.924570 15 H 4.898143 5.427629 4.044562 2.516477 4.971704 16 H 2.981846 2.386999 3.906162 4.406497 4.938986 17 H 4.005647 2.392651 1.098268 2.129323 2.053414 18 H 4.215289 4.320154 2.187298 1.096417 2.695365 19 H 2.745677 3.928533 2.178071 1.096320 2.810533 11 12 13 14 15 11 C 0.000000 12 C 3.658877 0.000000 13 C 3.075085 1.420447 0.000000 14 H 4.221911 4.986439 3.909691 0.000000 15 H 1.918801 4.842182 4.646769 5.243709 0.000000 16 H 4.297611 1.913332 2.488070 6.387894 5.633336 17 H 2.780450 3.428892 2.093194 2.260736 4.430528 18 H 2.077689 4.180623 3.468843 2.640637 2.615465 19 H 2.098534 2.936070 2.821115 3.778733 2.462158 16 17 18 19 16 H 0.000000 17 H 4.399105 0.000000 18 H 5.489793 2.467003 0.000000 19 H 4.382273 3.040194 1.751981 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.995720 -2.436439 0.321339 2 8 0 3.093945 -1.008326 -0.866821 3 8 0 0.051476 2.967088 -0.197536 4 8 0 -2.574867 -0.601818 -0.603054 5 8 0 2.371644 -0.271329 1.013013 6 8 0 -0.965570 1.574477 -1.469355 7 8 0 -0.266136 1.245869 1.807564 8 6 0 -0.417292 -0.640653 0.434155 9 6 0 0.742934 -1.108622 -0.499650 10 6 0 -1.723879 -1.220030 0.020858 11 6 0 2.118018 -0.770963 -0.076635 12 6 0 -0.459257 1.809051 -0.374230 13 6 0 -0.400185 0.834144 0.657147 14 1 0 -1.391594 -2.944768 0.807521 15 1 0 2.936823 -1.376559 -1.702860 16 1 0 0.498891 3.153211 0.593254 17 1 0 -0.210357 -1.111904 1.404357 18 1 0 0.706586 -2.198699 -0.611628 19 1 0 0.579435 -0.695029 -1.501710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8611814 0.7352431 0.5123644 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.4964086334 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.760207502 A.U. after 15 cycles Convg = 0.3967D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.069875527 RMS 0.019811633 Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.76D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01125 0.01255 0.01352 0.01717 Eigenvalues --- 0.01864 0.01968 0.02610 0.03040 0.03815 Eigenvalues --- 0.03828 0.03970 0.03979 0.04008 0.05359 Eigenvalues --- 0.05658 0.06717 0.10278 0.13354 0.15666 Eigenvalues --- 0.16000 0.16001 0.18397 0.20041 0.21997 Eigenvalues --- 0.24651 0.24974 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26349 0.26726 0.33921 Eigenvalues --- 0.34374 0.34404 0.35482 0.36630 0.37512 Eigenvalues --- 0.52529 0.76245 0.76980 0.77175 0.84568 Eigenvalues --- 0.92197 0.92884 0.92997 0.94340 0.94498 Eigenvalues --- 1.026221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.86865 -0.86865 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 0.348 Iteration 1 RMS(Cart)= 0.10325051 RMS(Int)= 0.00747703 Iteration 2 RMS(Cart)= 0.00948625 RMS(Int)= 0.00007726 Iteration 3 RMS(Cart)= 0.00008539 RMS(Int)= 0.00006346 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006346 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.42286 0.06988 0.03104 0.00089 0.03192 2.45478 R2 1.75219 0.04844 0.02688 -0.00443 0.02245 1.77464 R3 2.41499 0.06857 0.03027 0.00078 0.03105 2.44604 R4 1.75169 0.04895 0.02700 -0.00424 0.02275 1.77445 R5 2.41495 0.06055 0.02904 -0.00266 0.02638 2.44133 R6 1.75264 0.05049 0.02759 -0.00399 0.02360 1.77623 R7 2.31106 -0.01601 0.00064 -0.01199 -0.01135 2.29971 R8 2.31543 -0.01185 0.00173 -0.01084 -0.00910 2.30633 R9 2.32265 -0.01137 0.00375 -0.01364 -0.00989 2.31276 R10 2.32286 -0.00475 0.00197 -0.00639 -0.00442 2.31844 R11 2.95010 -0.00559 -0.00258 -0.00563 -0.00821 2.94189 R12 2.81161 0.02744 0.01414 0.01292 0.02707 2.83867 R13 2.81883 0.01874 0.01066 0.00685 0.01750 2.83633 R14 2.07543 -0.00020 0.00024 -0.00103 -0.00079 2.07464 R15 2.79258 0.02507 0.01262 0.01196 0.02458 2.81716 R16 2.07193 0.00262 0.00161 0.00069 0.00231 2.07423 R17 2.07174 0.00221 0.00141 0.00047 0.00188 2.07362 R18 2.68426 0.06733 0.03414 0.01330 0.04744 2.73169 A1 2.10003 -0.01652 -0.00493 -0.04441 -0.04934 2.05069 A2 2.09672 -0.01725 -0.00515 -0.04636 -0.05151 2.04521 A3 2.08580 -0.02385 -0.00801 -0.05995 -0.06796 2.01785 A4 1.94956 -0.00692 -0.00354 -0.01270 -0.01643 1.93313 A5 1.95765 0.00245 0.00048 -0.00304 -0.00285 1.95480 A6 1.83356 0.00493 0.00250 0.02585 0.02843 1.86199 A7 2.02262 0.00183 0.00214 -0.01334 -0.01144 2.01118 A8 1.81705 0.00396 0.00161 0.02387 0.02554 1.84259 A9 1.86504 -0.00567 -0.00301 -0.01394 -0.01687 1.84817 A10 2.03962 -0.01119 -0.00567 -0.01268 -0.01833 2.02129 A11 1.91185 0.00067 0.00018 -0.00317 -0.00294 1.90891 A12 1.89949 0.00180 0.00059 0.00142 0.00208 1.90157 A13 1.86216 0.00599 0.00328 0.00815 0.01134 1.87349 A14 1.89042 0.00551 0.00309 0.00857 0.01163 1.90205 A15 1.85124 -0.00204 -0.00109 -0.00125 -0.00243 1.84881 A16 2.03938 0.01899 0.01562 -0.00189 0.01372 2.05310 A17 2.08351 -0.02144 -0.01319 -0.01247 -0.02567 2.05784 A18 2.16029 0.00246 -0.00243 0.01438 0.01193 2.17222 A19 2.05730 0.01532 0.01347 -0.00435 0.00912 2.06642 A20 2.08422 -0.01586 -0.00979 -0.00911 -0.01890 2.06532 A21 2.14165 0.00053 -0.00368 0.01345 0.00977 2.15142 A22 2.04966 0.02530 0.01784 0.00739 0.02518 2.07484 A23 2.10010 -0.02567 -0.01399 -0.02068 -0.03473 2.06537 A24 2.13305 0.00041 -0.00382 0.01375 0.00987 2.14292 A25 2.06273 0.00988 0.00364 0.01384 0.01748 2.08020 A26 2.04227 0.00331 0.00079 0.00613 0.00691 2.04918 A27 2.17676 -0.01321 -0.00444 -0.01966 -0.02411 2.15266 D1 -3.12149 0.00122 0.00073 0.01078 0.01152 -3.10997 D2 0.02297 0.00009 -0.00017 0.00178 0.00160 0.02457 D3 -3.12898 0.00020 0.00009 0.00086 0.00095 -3.12802 D4 0.01698 0.00038 0.00015 0.00475 0.00490 0.02188 D5 -3.05930 -0.00405 -0.00205 -0.03622 -0.03832 -3.09761 D6 0.05340 -0.00250 -0.00127 -0.01848 -0.01970 0.03371 D7 -2.98378 -0.00188 -0.00054 -0.01770 -0.01821 -3.00199 D8 -0.86444 -0.00144 -0.00013 -0.01858 -0.01865 -0.88309 D9 1.15236 -0.00252 -0.00101 -0.02102 -0.02200 1.13035 D10 0.99502 -0.00039 -0.00077 0.01535 0.01454 1.00956 D11 3.11436 0.00004 -0.00037 0.01446 0.01410 3.12846 D12 -1.15202 -0.00103 -0.00124 0.01202 0.01074 -1.14128 D13 -1.02455 0.00227 0.00111 0.01838 0.01946 -1.00509 D14 1.09479 0.00271 0.00152 0.01749 0.01903 1.11381 D15 3.11159 0.00164 0.00065 0.01505 0.01567 3.12725 D16 1.36175 0.00150 0.00078 -0.00063 0.00006 1.36181 D17 -1.77677 0.00027 -0.00025 -0.01026 -0.01059 -1.78736 D18 -2.65029 0.00004 0.00004 -0.02975 -0.02959 -2.67988 D19 0.49438 -0.00119 -0.00099 -0.03938 -0.04024 0.45414 D20 -0.60783 -0.00331 -0.00146 -0.03793 -0.03942 -0.64726 D21 2.53684 -0.00454 -0.00249 -0.04756 -0.05008 2.48676 D22 -2.08429 -0.00871 -0.00456 -0.16273 -0.16728 -2.25157 D23 0.99802 -0.00885 -0.00485 -0.15597 -0.16079 0.83722 D24 1.93162 -0.00274 -0.00190 -0.12882 -0.13070 1.80093 D25 -1.26925 -0.00288 -0.00219 -0.12205 -0.12421 -1.39346 D26 -0.08388 -0.00486 -0.00308 -0.14152 -0.14465 -0.22852 D27 2.99844 -0.00500 -0.00337 -0.13476 -0.13816 2.86028 D28 -3.01809 -0.00054 -0.00023 -0.00788 -0.00812 -3.02620 D29 0.12809 -0.00039 -0.00020 -0.00375 -0.00396 0.12414 D30 1.11991 0.00146 0.00078 -0.00153 -0.00068 1.11923 D31 -2.01710 0.00161 0.00080 0.00260 0.00348 -2.01362 D32 -0.86637 -0.00175 -0.00099 -0.00817 -0.00924 -0.87561 D33 2.27981 -0.00160 -0.00096 -0.00404 -0.00508 2.27473 D34 0.40806 -0.00601 -0.00344 -0.06667 -0.07010 0.33796 D35 -2.67489 -0.00608 -0.00324 -0.07362 -0.07683 -2.75172 D36 -2.76384 -0.00400 -0.00225 -0.04821 -0.05049 -2.81433 D37 0.43640 -0.00407 -0.00205 -0.05516 -0.05722 0.37918 Item Value Threshold Converged? Maximum Force 0.069876 0.002500 NO RMS Force 0.019812 0.001667 NO Maximum Displacement 0.596222 0.010000 NO RMS Displacement 0.104769 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.409350 0.000000 3 O 5.858333 5.012346 0.000000 4 O 2.152877 5.700337 4.523012 0.000000 5 O 4.927555 2.160448 4.103215 5.222509 0.000000 6 O 4.621627 4.517547 2.166584 3.078557 4.318970 7 O 4.319281 4.982653 2.650540 3.732382 3.292375 8 C 2.402171 3.765517 3.717300 2.409600 2.867395 9 C 3.135179 2.393639 4.147704 3.357855 2.389143 10 C 1.299014 4.909870 4.602179 1.216955 4.330636 11 C 4.450183 1.294386 4.229220 4.732462 1.220455 12 C 4.635111 4.417233 1.291895 3.319836 3.659144 13 C 3.676168 4.239433 2.351904 2.900650 3.003652 14 H 0.939101 5.105908 6.163866 2.987976 4.568719 15 H 5.368687 0.938996 5.376959 5.628849 2.991827 16 H 6.086105 5.200096 0.939943 4.953065 3.936366 17 H 2.506502 4.029614 4.381552 3.160080 2.740995 18 H 2.836969 2.696311 5.231192 3.647143 3.040185 19 H 3.578422 2.630900 3.939198 3.271227 3.134428 6 7 8 9 10 6 O 0.000000 7 O 3.392946 0.000000 8 C 2.972657 2.356680 0.000000 9 C 3.134989 3.517420 1.556782 0.000000 10 C 3.370667 3.341090 1.502161 2.517511 0.000000 11 C 3.844557 3.759931 2.582057 1.490779 3.873760 12 C 1.223861 2.286406 2.593680 3.081228 3.368140 13 C 2.345882 1.226865 1.500921 2.535166 2.536038 14 H 5.099711 4.423614 2.485438 3.039657 1.922440 15 H 4.517782 5.509485 4.001884 2.477315 4.920733 16 H 2.987091 2.279440 3.870017 4.430985 4.892522 17 H 4.002888 2.412109 1.097851 2.147140 2.084999 18 H 4.052901 4.384448 2.182206 1.097638 2.686545 19 H 2.496414 3.974754 2.176529 1.097313 2.790710 11 12 13 14 15 11 C 0.000000 12 C 3.527876 0.000000 13 C 3.067977 1.445550 0.000000 14 H 4.161987 4.987532 3.885017 0.000000 15 H 1.915099 4.666196 4.612497 5.136153 0.000000 16 H 4.331179 1.897997 2.422171 6.297442 5.704291 17 H 2.783855 3.429670 2.088175 2.246132 4.412380 18 H 2.098284 4.119642 3.472281 2.568758 2.580054 19 H 2.119095 2.844651 2.817569 3.716410 2.427344 16 17 18 19 16 H 0.000000 17 H 4.316090 0.000000 18 H 5.508268 2.493430 0.000000 19 H 4.438912 3.054698 1.752145 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.452981 -2.027705 0.268878 2 8 0 2.838743 -1.579851 -0.759788 3 8 0 0.678375 2.904185 -0.168312 4 8 0 -2.665487 -0.100444 -0.666742 5 8 0 2.213352 -0.682363 1.103257 6 8 0 -0.268697 1.588249 -1.605481 7 8 0 -0.265383 1.375919 1.780813 8 6 0 -0.574093 -0.541466 0.445796 9 6 0 0.490167 -1.229057 -0.458716 10 6 0 -1.962968 -0.861949 -0.028339 11 6 0 1.900516 -1.140399 0.016130 12 6 0 0.034437 1.818238 -0.442273 13 6 0 -0.286139 0.918360 0.642653 14 1 0 -1.919309 -2.603882 0.783781 15 1 0 2.579987 -1.918213 -1.596609 16 1 0 0.919938 3.016960 0.733032 17 1 0 -0.488234 -1.001419 1.438947 18 1 0 0.246263 -2.294193 -0.562663 19 1 0 0.426463 -0.805537 -1.468998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8550480 0.7368681 0.5170568 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.7337409188 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.784883995 A.U. after 16 cycles Convg = 0.6740D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.051318861 RMS 0.014324161 Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01238 0.01259 0.01360 0.01725 Eigenvalues --- 0.01881 0.01970 0.02519 0.03044 0.03828 Eigenvalues --- 0.03909 0.03970 0.03995 0.04008 0.05390 Eigenvalues --- 0.05541 0.06683 0.10114 0.13261 0.14098 Eigenvalues --- 0.16000 0.16004 0.18826 0.19673 0.21631 Eigenvalues --- 0.23919 0.24979 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26261 0.26346 0.26838 0.33918 Eigenvalues --- 0.34375 0.34406 0.35564 0.37019 0.38027 Eigenvalues --- 0.50521 0.71744 0.76985 0.77214 0.83873 Eigenvalues --- 0.92227 0.92881 0.93271 0.94340 0.94504 Eigenvalues --- 1.019011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.28874 -0.82465 -0.46409 Cosine: 0.989 > 0.840 Length: 0.856 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.12901230 RMS(Int)= 0.00898499 Iteration 2 RMS(Cart)= 0.01306185 RMS(Int)= 0.00053083 Iteration 3 RMS(Cart)= 0.00008706 RMS(Int)= 0.00052724 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052724 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.45478 0.05132 0.04547 0.00261 0.04808 2.50286 R2 1.77464 0.03413 0.03595 -0.00406 0.03189 1.80653 R3 2.44604 0.05058 0.04429 0.00274 0.04704 2.49307 R4 1.77445 0.03466 0.03624 -0.00367 0.03258 1.80702 R5 2.44133 0.04255 0.04024 -0.00283 0.03741 2.47874 R6 1.77623 0.03695 0.03727 -0.00166 0.03560 1.81184 R7 2.29971 -0.01063 -0.00698 -0.00830 -0.01529 2.28443 R8 2.30633 -0.00819 -0.00464 -0.00806 -0.01271 2.29362 R9 2.31276 -0.00732 -0.00358 -0.00957 -0.01314 2.29962 R10 2.31844 -0.00624 -0.00137 -0.00853 -0.00990 2.30854 R11 2.94189 -0.00427 -0.00744 -0.00558 -0.01302 2.92887 R12 2.83867 0.01649 0.02898 -0.00004 0.02894 2.86761 R13 2.83633 0.01154 0.01993 -0.00089 0.01904 2.85537 R14 2.07464 -0.00041 -0.00033 -0.00172 -0.00205 2.07259 R15 2.81716 0.01615 0.02614 0.00373 0.02987 2.84704 R16 2.07423 0.00171 0.00279 -0.00003 0.00276 2.07700 R17 2.07362 0.00036 0.00235 -0.00381 -0.00146 2.07216 R18 2.73169 0.04857 0.05814 0.01134 0.06949 2.80118 A1 2.05069 -0.01100 -0.03643 -0.02842 -0.06485 1.98584 A2 2.04521 -0.01158 -0.03804 -0.03039 -0.06843 1.97678 A3 2.01785 -0.01672 -0.05114 -0.04398 -0.09512 1.92273 A4 1.93313 -0.00295 -0.01362 -0.00378 -0.01887 1.91426 A5 1.95480 0.00525 -0.00150 0.01300 0.00935 1.96415 A6 1.86199 0.00156 0.02072 0.01674 0.03728 1.89927 A7 2.01118 -0.00496 -0.00586 -0.06018 -0.06652 1.94466 A8 1.84259 0.00465 0.01812 0.03884 0.05700 1.89958 A9 1.84817 -0.00307 -0.01350 0.00380 -0.00902 1.83915 A10 2.02129 -0.01076 -0.01655 -0.02801 -0.04459 1.97670 A11 1.90891 0.00168 -0.00180 0.00787 0.00620 1.91511 A12 1.90157 0.00201 0.00184 0.00265 0.00450 1.90607 A13 1.87349 0.00474 0.01006 0.00693 0.01677 1.89026 A14 1.90205 0.00445 0.01010 0.00215 0.01196 1.91401 A15 1.84881 -0.00140 -0.00246 0.01186 0.00911 1.85791 A16 2.05310 0.01692 0.02134 0.01417 0.03518 2.08829 A17 2.05784 -0.01281 -0.02731 0.00235 -0.02527 2.03257 A18 2.17222 -0.00411 0.00596 -0.01618 -0.01052 2.16170 A19 2.06642 0.01287 0.01660 0.00553 0.02209 2.08851 A20 2.06532 -0.01073 -0.02017 -0.00409 -0.02430 2.04101 A21 2.15142 -0.00214 0.00355 -0.00129 0.00221 2.15363 A22 2.07484 0.02038 0.03064 0.01624 0.04680 2.12164 A23 2.06537 -0.01747 -0.03391 -0.01186 -0.04586 2.01951 A24 2.14292 -0.00290 0.00351 -0.00434 -0.00092 2.14200 A25 2.08020 0.00885 0.01439 0.02026 0.03311 2.11331 A26 2.04918 0.00433 0.00518 0.01532 0.01900 2.06818 A27 2.15266 -0.01313 -0.01940 -0.03122 -0.05213 2.10053 D1 -3.10997 0.00055 0.00818 -0.01740 -0.00963 -3.11960 D2 0.02457 0.00058 0.00092 0.03296 0.03428 0.05886 D3 -3.12802 0.00049 0.00070 0.01702 0.01777 -3.11025 D4 0.02188 0.00028 0.00335 -0.00221 0.00109 0.02297 D5 -3.09761 -0.00318 -0.02689 -0.03380 -0.06096 3.12461 D6 0.03371 -0.00220 -0.01399 -0.02879 -0.04252 -0.00881 D7 -3.00199 -0.00362 -0.01244 -0.16539 -0.17795 3.10325 D8 -0.88309 -0.00368 -0.01241 -0.16992 -0.18240 -1.06549 D9 1.13035 -0.00332 -0.01531 -0.15000 -0.16551 0.96484 D10 1.00956 0.00126 0.00898 -0.09091 -0.08161 0.92795 D11 3.12846 0.00120 0.00901 -0.09544 -0.08606 3.04240 D12 -1.14128 0.00156 0.00611 -0.07553 -0.06918 -1.21046 D13 -1.00509 0.00126 0.01372 -0.11216 -0.09862 -1.10371 D14 1.11381 0.00120 0.01375 -0.11669 -0.10307 1.01074 D15 3.12725 0.00156 0.01084 -0.09678 -0.08618 3.04107 D16 1.36181 0.00001 0.00065 -0.01459 -0.01448 1.34733 D17 -1.78736 0.00013 -0.00719 0.03967 0.03167 -1.75569 D18 -2.67988 0.00044 -0.01949 -0.05143 -0.06943 -2.74931 D19 0.45414 0.00056 -0.02733 0.00283 -0.02328 0.43086 D20 -0.64726 -0.00295 -0.02716 -0.05375 -0.08145 -0.72871 D21 2.48676 -0.00283 -0.03500 0.00050 -0.03530 2.45146 D22 -2.25157 -0.00573 -0.11396 -0.07720 -0.19097 -2.44255 D23 0.83722 -0.00443 -0.10991 0.02388 -0.08550 0.75173 D24 1.80093 -0.00200 -0.08772 -0.03092 -0.11879 1.68214 D25 -1.39346 -0.00070 -0.08367 0.07016 -0.01331 -1.40677 D26 -0.22852 -0.00297 -0.09786 -0.04830 -0.14672 -0.37525 D27 2.86028 -0.00167 -0.09381 0.05277 -0.04125 2.81903 D28 -3.02620 -0.00021 -0.00553 -0.01098 -0.01657 -3.04277 D29 0.12414 -0.00051 -0.00277 -0.03124 -0.03403 0.09011 D30 1.11923 0.00125 0.00016 -0.00758 -0.00722 1.11202 D31 -2.01362 0.00095 0.00293 -0.02784 -0.02467 -2.03829 D32 -0.87561 -0.00179 -0.00687 -0.02611 -0.03318 -0.90879 D33 2.27473 -0.00209 -0.00411 -0.04637 -0.05064 2.22409 D34 0.33796 -0.00375 -0.04896 -0.01202 -0.06115 0.27680 D35 -2.75172 -0.00517 -0.05324 -0.11160 -0.16441 -2.91612 D36 -2.81433 -0.00259 -0.03508 -0.00667 -0.04218 -2.85652 D37 0.37918 -0.00401 -0.03936 -0.10625 -0.14544 0.23374 Item Value Threshold Converged? Maximum Force 0.051319 0.002500 NO RMS Force 0.014324 0.001667 NO Maximum Displacement 0.498987 0.010000 NO RMS Displacement 0.131629 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.444318 0.000000 3 O 5.818849 5.004546 0.000000 4 O 2.190813 5.635262 4.333915 0.000000 5 O 5.010694 2.190557 3.942754 5.103840 0.000000 6 O 4.557579 4.126418 2.207336 3.062382 3.907192 7 O 4.314610 5.083335 2.654697 3.564180 3.322089 8 C 2.418224 3.757953 3.744907 2.409987 2.818756 9 C 3.111748 2.410679 4.199133 3.322029 2.399131 10 C 1.324457 4.913812 4.521170 1.208866 4.314534 11 C 4.494878 1.319277 4.181404 4.654504 1.213731 12 C 4.601405 4.249187 1.311694 3.206433 3.387553 13 C 3.679593 4.205645 2.367440 2.818370 2.852743 14 H 0.955974 5.123420 6.115380 3.005557 4.657841 15 H 5.294653 0.956234 5.390927 5.513616 3.002530 16 H 5.949033 5.313274 0.958783 4.629527 3.874904 17 H 2.589785 4.075585 4.415111 3.189033 2.790525 18 H 2.866036 2.717568 5.288558 3.721939 3.068908 19 H 3.443905 2.659653 4.043996 3.158267 3.136096 6 7 8 9 10 6 O 0.000000 7 O 3.424234 0.000000 8 C 2.929645 2.383590 0.000000 9 C 2.931275 3.594589 1.549892 0.000000 10 C 3.325865 3.269036 1.517475 2.507769 0.000000 11 C 3.475946 3.824445 2.552637 1.506586 3.868241 12 C 1.216906 2.327583 2.596903 3.025863 3.310824 13 C 2.372471 1.221625 1.510997 2.545682 2.502132 14 H 4.970278 4.416003 2.435408 2.966667 1.920722 15 H 4.130042 5.569326 3.939118 2.424573 4.851828 16 H 2.990961 2.156503 3.816583 4.482558 4.699174 17 H 3.958139 2.463987 1.096767 2.168370 2.140193 18 H 3.907048 4.442987 2.181791 1.099101 2.755888 19 H 2.303526 4.056140 2.173231 1.096540 2.700566 11 12 13 14 15 11 C 0.000000 12 C 3.339216 0.000000 13 C 2.994535 1.482320 0.000000 14 H 4.188612 4.918055 3.847423 0.000000 15 H 1.910838 4.505238 4.559971 5.037652 0.000000 16 H 4.364434 1.872656 2.326400 6.169864 5.818983 17 H 2.818245 3.439063 2.089213 2.269368 4.390226 18 H 2.125542 4.090317 3.484513 2.514316 2.527605 19 H 2.141045 2.828467 2.863579 3.553156 2.392484 16 17 18 19 16 H 0.000000 17 H 4.270995 0.000000 18 H 5.545425 2.486219 0.000000 19 H 4.547031 3.068711 1.758700 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.628010 -1.845559 0.196305 2 8 0 2.753916 -1.737119 -0.618379 3 8 0 0.779720 2.848181 -0.267579 4 8 0 -2.561444 0.130029 -0.748302 5 8 0 2.128935 -0.581095 1.134204 6 8 0 0.128870 1.269322 -1.666126 7 8 0 -0.383931 1.514019 1.710638 8 6 0 -0.620938 -0.535251 0.516560 9 6 0 0.393544 -1.332491 -0.342160 10 6 0 -2.016068 -0.698711 -0.057568 11 6 0 1.817256 -1.183146 0.127460 12 6 0 0.234750 1.683555 -0.526801 13 6 0 -0.246664 0.922507 0.650619 14 1 0 -2.130117 -2.430414 0.765456 15 1 0 2.409638 -2.163683 -1.401896 16 1 0 0.765562 3.016996 0.676118 17 1 0 -0.609576 -0.933560 1.538381 18 1 0 0.134885 -2.400596 -0.325720 19 1 0 0.313884 -1.009744 -1.387094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8884921 0.7446680 0.5324838 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 845.2890313860 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.806806257 A.U. after 15 cycles Convg = 0.7798D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029433500 RMS 0.007338035 Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.44D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00222 0.01180 0.01249 0.01361 0.01781 Eigenvalues --- 0.01954 0.02009 0.02417 0.03064 0.03940 Eigenvalues --- 0.03974 0.04007 0.04165 0.04720 0.05340 Eigenvalues --- 0.05455 0.06796 0.09731 0.12991 0.14927 Eigenvalues --- 0.16002 0.16009 0.18374 0.18895 0.21793 Eigenvalues --- 0.24549 0.24977 0.24996 0.25000 0.25000 Eigenvalues --- 0.26012 0.26139 0.26425 0.28361 0.33914 Eigenvalues --- 0.34348 0.34410 0.35445 0.36804 0.37678 Eigenvalues --- 0.48400 0.72363 0.76991 0.77344 0.83807 Eigenvalues --- 0.92227 0.92882 0.93345 0.94370 0.94510 Eigenvalues --- 1.019001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.828 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.88054 -0.88054 Cosine: 0.828 > 0.500 Length: 1.206 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.17448262 RMS(Int)= 0.02190046 Iteration 2 RMS(Cart)= 0.03636521 RMS(Int)= 0.00060383 Iteration 3 RMS(Cart)= 0.00077272 RMS(Int)= 0.00030402 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00030402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.50286 0.02621 0.02436 0.00960 0.03397 2.53683 R2 1.80653 0.01536 0.01616 0.00305 0.01921 1.82573 R3 2.49307 0.02599 0.02384 0.00961 0.03344 2.52652 R4 1.80702 0.01582 0.01651 0.00348 0.01999 1.82701 R5 2.47874 0.02079 0.01896 0.00594 0.02490 2.50364 R6 1.81184 0.01937 0.01804 0.00764 0.02568 1.83752 R7 2.28443 -0.00418 -0.00775 -0.00199 -0.00973 2.27469 R8 2.29362 -0.00285 -0.00644 -0.00142 -0.00785 2.28577 R9 2.29962 -0.00420 -0.00666 -0.00361 -0.01027 2.28935 R10 2.30854 -0.00539 -0.00502 -0.00522 -0.01024 2.29830 R11 2.92887 -0.00073 -0.00660 0.00295 -0.00365 2.92523 R12 2.86761 0.00974 0.01466 0.00914 0.02381 2.89142 R13 2.85537 0.00978 0.00965 0.01533 0.02498 2.88035 R14 2.07259 -0.00031 -0.00104 -0.00087 -0.00191 2.07068 R15 2.84704 0.00741 0.01514 0.00346 0.01859 2.86563 R16 2.07700 0.00056 0.00140 -0.00045 0.00095 2.07795 R17 2.07216 -0.00116 -0.00074 -0.00496 -0.00570 2.06646 R18 2.80118 0.02943 0.03521 0.02396 0.05917 2.86035 A1 1.98584 -0.00441 -0.03286 -0.00604 -0.03890 1.94694 A2 1.97678 -0.00379 -0.03468 -0.00069 -0.03536 1.94142 A3 1.92273 -0.00571 -0.04820 -0.00222 -0.05042 1.87231 A4 1.91426 -0.00126 -0.00956 0.00805 -0.00175 1.91250 A5 1.96415 0.00575 0.00474 0.03802 0.04173 2.00588 A6 1.89927 -0.00058 0.01889 -0.01271 0.00597 1.90525 A7 1.94466 -0.00340 -0.03371 -0.00962 -0.04350 1.90117 A8 1.89958 0.00148 0.02888 -0.01770 0.01076 1.91035 A9 1.83915 -0.00201 -0.00457 -0.00883 -0.01347 1.82568 A10 1.97670 -0.00447 -0.02260 -0.00851 -0.03126 1.94544 A11 1.91511 0.00040 0.00314 0.00162 0.00479 1.91990 A12 1.90607 0.00146 0.00228 0.00527 0.00723 1.91330 A13 1.89026 0.00214 0.00850 0.00219 0.01062 1.90089 A14 1.91401 0.00086 0.00606 -0.01213 -0.00631 1.90770 A15 1.85791 -0.00013 0.00461 0.01285 0.01729 1.87520 A16 2.08829 0.00596 0.01783 -0.00177 0.01555 2.10383 A17 2.03257 -0.00536 -0.01281 0.00148 -0.01184 2.02073 A18 2.16170 -0.00056 -0.00533 0.00271 -0.00313 2.15857 A19 2.08851 0.00567 0.01119 0.00157 0.01274 2.10125 A20 2.04101 -0.00360 -0.01232 0.00311 -0.00923 2.03178 A21 2.15363 -0.00206 0.00112 -0.00457 -0.00348 2.15015 A22 2.12164 0.00795 0.02371 0.00053 0.02422 2.14586 A23 2.01951 -0.01093 -0.02324 -0.01840 -0.04166 1.97785 A24 2.14200 0.00298 -0.00047 0.01795 0.01745 2.15945 A25 2.11331 0.00035 0.01678 -0.00897 0.00698 2.12029 A26 2.06818 -0.00297 0.00963 -0.01629 -0.00748 2.06069 A27 2.10053 0.00266 -0.02642 0.02831 0.00107 2.10159 D1 -3.11960 0.00139 -0.00488 0.04998 0.04507 -3.07453 D2 0.05886 0.00006 0.01737 -0.02015 -0.00274 0.05612 D3 -3.11025 0.00025 0.00901 -0.00053 0.00850 -3.10175 D4 0.02297 0.00044 0.00055 0.01371 0.01425 0.03722 D5 3.12461 -0.00162 -0.03089 -0.01203 -0.04301 3.08160 D6 -0.00881 -0.00146 -0.02155 -0.02283 -0.04429 -0.05310 D7 3.10325 -0.00140 -0.09017 -0.17081 -0.26101 2.84224 D8 -1.06549 -0.00140 -0.09243 -0.17262 -0.26508 -1.33057 D9 0.96484 -0.00050 -0.08387 -0.15321 -0.23710 0.72774 D10 0.92795 -0.00017 -0.04136 -0.19176 -0.23287 0.69508 D11 3.04240 -0.00017 -0.04361 -0.19357 -0.23694 2.80546 D12 -1.21046 0.00073 -0.03505 -0.17416 -0.20896 -1.41942 D13 -1.10371 -0.00069 -0.04997 -0.19516 -0.24535 -1.34905 D14 1.01074 -0.00069 -0.05223 -0.19697 -0.24941 0.76133 D15 3.04107 0.00021 -0.04367 -0.17755 -0.22144 2.81963 D16 1.34733 -0.00132 -0.00734 -0.00613 -0.01381 1.33352 D17 -1.75569 -0.00285 0.01605 -0.07941 -0.06372 -1.81941 D18 -2.74931 0.00274 -0.03518 0.04197 0.00757 -2.74174 D19 0.43086 0.00121 -0.01180 -0.03131 -0.04234 0.38852 D20 -0.72871 -0.00075 -0.04128 0.01514 -0.02655 -0.75525 D21 2.45146 -0.00228 -0.01789 -0.05814 -0.07645 2.37501 D22 -2.44255 -0.00195 -0.09677 -0.02110 -0.11791 -2.56045 D23 0.75173 -0.00280 -0.04333 -0.08936 -0.13259 0.61914 D24 1.68214 -0.00200 -0.06019 -0.05281 -0.11262 1.56952 D25 -1.40677 -0.00284 -0.00675 -0.12107 -0.12730 -1.53407 D26 -0.37525 -0.00081 -0.07435 -0.02150 -0.09639 -0.47164 D27 2.81903 -0.00166 -0.02090 -0.08976 -0.11107 2.70795 D28 -3.04277 -0.00085 -0.00840 -0.04701 -0.05555 -3.09832 D29 0.09011 -0.00060 -0.01724 -0.03216 -0.04954 0.04057 D30 1.11202 0.00006 -0.00366 -0.04503 -0.04861 1.06341 D31 -2.03829 0.00030 -0.01250 -0.03018 -0.04260 -2.08089 D32 -0.90879 -0.00144 -0.01681 -0.05501 -0.07177 -0.98056 D33 2.22409 -0.00120 -0.02566 -0.04016 -0.06576 2.15833 D34 0.27680 -0.00349 -0.03099 -0.09368 -0.12474 0.15206 D35 -2.91612 -0.00257 -0.08331 -0.02698 -0.11013 -3.02626 D36 -2.85652 -0.00335 -0.02138 -0.10452 -0.12606 -2.98257 D37 0.23374 -0.00243 -0.07370 -0.03782 -0.11145 0.12229 Item Value Threshold Converged? Maximum Force 0.029433 0.002500 NO RMS Force 0.007338 0.001667 NO Maximum Displacement 0.918628 0.010000 NO RMS Displacement 0.196907 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.502906 0.000000 3 O 5.841880 4.963469 0.000000 4 O 2.212079 5.601770 4.304025 0.000000 5 O 5.105966 2.210634 3.465011 4.912634 0.000000 6 O 4.743292 3.665854 2.229094 3.361923 3.141733 7 O 4.265961 5.157902 2.620124 3.412283 3.264464 8 C 2.435129 3.758391 3.778879 2.415081 2.778776 9 C 3.112914 2.427091 4.303863 3.350755 2.402300 10 C 1.342431 4.914317 4.525064 1.203715 4.259441 11 C 4.561044 1.336975 4.024800 4.568728 1.209575 12 C 4.681539 4.051724 1.324869 3.288339 2.807695 13 C 3.681617 4.186553 2.373656 2.766908 2.613637 14 H 0.966137 5.190300 6.114438 3.012097 4.828393 15 H 5.279992 0.966811 5.504044 5.515829 3.010903 16 H 5.833746 5.406610 0.972372 4.413685 3.600974 17 H 2.618163 4.147989 4.421456 3.182488 2.959360 18 H 3.001797 2.719251 5.377838 3.911668 3.092144 19 H 3.278213 2.690214 4.361846 3.143827 3.114483 6 7 8 9 10 6 O 0.000000 7 O 3.451349 0.000000 8 C 2.977092 2.395555 0.000000 9 C 2.880787 3.658750 1.547963 0.000000 10 C 3.514266 3.196811 1.530074 2.514888 0.000000 11 C 2.958777 3.847685 2.532539 1.516426 3.846978 12 C 1.211472 2.345774 2.636309 3.057868 3.380272 13 C 2.407297 1.216207 1.524215 2.590047 2.485447 14 H 5.063983 4.369509 2.411680 2.924862 1.920521 15 H 3.876681 5.650842 3.916283 2.405859 4.832852 16 H 2.990737 2.035491 3.779903 4.572233 4.563617 17 H 3.969022 2.484578 1.095756 2.170351 2.158385 18 H 3.954648 4.444703 2.183977 1.099602 2.893976 19 H 2.480938 4.198796 2.174620 1.093522 2.610861 11 12 13 14 15 11 C 0.000000 12 C 3.043906 0.000000 13 C 2.905637 1.513633 0.000000 14 H 4.281513 4.949834 3.824005 0.000000 15 H 1.912740 4.457059 4.583616 4.995898 0.000000 16 H 4.330363 1.861699 2.261293 6.059077 6.002423 17 H 2.912849 3.453759 2.089524 2.263814 4.387186 18 H 2.142340 4.143402 3.501676 2.549890 2.483306 19 H 2.142813 3.058956 3.013905 3.349151 2.405447 16 17 18 19 16 H 0.000000 17 H 4.217926 0.000000 18 H 5.582664 2.409590 0.000000 19 H 4.815841 3.054511 1.767971 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.009838 -1.314590 0.118222 2 8 0 2.399823 -2.215532 -0.335482 3 8 0 1.286285 2.621322 -0.305437 4 8 0 -2.435805 0.550445 -0.923615 5 8 0 1.954517 -0.515635 1.005770 6 8 0 0.844480 0.856441 -1.593406 7 8 0 -0.364202 1.723773 1.520857 8 6 0 -0.784230 -0.423296 0.544971 9 6 0 0.086847 -1.508437 -0.133175 10 6 0 -2.137039 -0.334546 -0.164365 11 6 0 1.549428 -1.357933 0.237975 12 6 0 0.702949 1.457424 -0.551076 13 6 0 -0.158627 0.965813 0.592204 14 1 0 -2.659656 -1.920531 0.784278 15 1 0 1.941537 -2.805534 -0.949155 16 1 0 0.975862 2.921747 0.565705 17 1 0 -0.940064 -0.691987 1.595780 18 1 0 -0.256237 -2.508729 0.168212 19 1 0 -0.019474 -1.438919 -1.219294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9493655 0.7512008 0.5340955 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 850.9184972170 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.814111441 A.U. after 16 cycles Convg = 0.5337D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014119453 RMS 0.003187729 Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.98D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00376 0.01232 0.01312 0.01364 0.01790 Eigenvalues --- 0.01968 0.02128 0.02602 0.03077 0.03949 Eigenvalues --- 0.03980 0.04011 0.04468 0.04677 0.05215 Eigenvalues --- 0.05470 0.07017 0.09480 0.12801 0.13725 Eigenvalues --- 0.16002 0.16008 0.17937 0.19084 0.22262 Eigenvalues --- 0.24338 0.24995 0.25000 0.25000 0.25192 Eigenvalues --- 0.26075 0.26219 0.26641 0.28359 0.33919 Eigenvalues --- 0.34312 0.34408 0.35140 0.36681 0.37414 Eigenvalues --- 0.45641 0.71142 0.76991 0.77426 0.83704 Eigenvalues --- 0.92293 0.92893 0.93347 0.94376 0.94512 Eigenvalues --- 1.013641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.470 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.91613 0.08387 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.18862640 RMS(Int)= 0.04006959 Iteration 2 RMS(Cart)= 0.07908382 RMS(Int)= 0.00272236 Iteration 3 RMS(Cart)= 0.00372464 RMS(Int)= 0.00032376 Iteration 4 RMS(Cart)= 0.00000786 RMS(Int)= 0.00032372 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032372 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53683 0.01133 -0.00229 0.03805 0.03576 2.57259 R2 1.82573 0.00503 -0.00129 0.02041 0.01912 1.84485 R3 2.52652 0.00830 -0.00225 0.03514 0.03289 2.55940 R4 1.82701 0.00507 -0.00135 0.02113 0.01978 1.84679 R5 2.50364 0.00724 -0.00168 0.02696 0.02528 2.52892 R6 1.83752 0.00838 -0.00173 0.02939 0.02766 1.86518 R7 2.27469 0.00116 0.00066 -0.00755 -0.00689 2.26780 R8 2.28577 0.00144 0.00053 -0.00565 -0.00513 2.28064 R9 2.28935 0.00026 0.00069 -0.00892 -0.00823 2.28112 R10 2.29830 0.00043 0.00069 -0.00862 -0.00794 2.29036 R11 2.92523 0.00165 0.00025 0.00264 0.00289 2.92811 R12 2.89142 0.00315 -0.00160 0.02584 0.02424 2.91566 R13 2.88035 0.00396 -0.00168 0.02965 0.02797 2.90832 R14 2.07068 0.00039 0.00013 -0.00083 -0.00071 2.06997 R15 2.86563 0.00439 -0.00125 0.02305 0.02180 2.88743 R16 2.07795 -0.00031 -0.00006 -0.00016 -0.00023 2.07772 R17 2.06646 0.00048 0.00038 -0.00430 -0.00391 2.06254 R18 2.86035 0.01412 -0.00399 0.06911 0.06512 2.92547 A1 1.94694 -0.00011 0.00262 -0.03191 -0.02929 1.91766 A2 1.94142 -0.00013 0.00238 -0.02822 -0.02584 1.91558 A3 1.87231 -0.00031 0.00340 -0.04030 -0.03691 1.83540 A4 1.91250 0.00133 0.00012 0.00305 0.00389 1.91640 A5 2.00588 0.00436 -0.00281 0.05889 0.05601 2.06188 A6 1.90525 -0.00186 -0.00040 -0.00211 -0.00288 1.90237 A7 1.90117 -0.00511 0.00293 -0.05689 -0.05405 1.84712 A8 1.91035 0.00041 -0.00072 -0.00362 -0.00466 1.90568 A9 1.82568 0.00072 0.00091 -0.00136 -0.00132 1.82436 A10 1.94544 0.00268 0.00211 -0.01535 -0.01335 1.93209 A11 1.91990 -0.00067 -0.00032 -0.00435 -0.00499 1.91491 A12 1.91330 0.00024 -0.00049 0.01904 0.01857 1.93187 A13 1.90089 -0.00248 -0.00072 -0.01570 -0.01661 1.88427 A14 1.90770 -0.00034 0.00043 0.00029 0.00082 1.90852 A15 1.87520 0.00048 -0.00116 0.01708 0.01589 1.89109 A16 2.10383 0.00192 -0.00105 0.01300 0.01187 2.11570 A17 2.02073 -0.00048 0.00080 -0.00865 -0.00794 2.01279 A18 2.15857 -0.00142 0.00021 -0.00411 -0.00399 2.15458 A19 2.10125 0.00019 -0.00086 0.00724 0.00568 2.10693 A20 2.03178 -0.00064 0.00062 -0.00677 -0.00684 2.02494 A21 2.15015 0.00045 0.00023 -0.00031 -0.00076 2.14939 A22 2.14586 0.00420 -0.00163 0.02716 0.02550 2.17136 A23 1.97785 -0.00371 0.00281 -0.04459 -0.04181 1.93604 A24 2.15945 -0.00049 -0.00118 0.01735 0.01615 2.17561 A25 2.12029 -0.00229 -0.00047 -0.00462 -0.00628 2.11402 A26 2.06069 0.00185 0.00050 -0.00489 -0.00558 2.05511 A27 2.10159 0.00035 -0.00007 0.00661 0.00535 2.10694 D1 -3.07453 -0.00078 -0.00304 0.00956 0.00641 -3.06812 D2 0.05612 0.00105 0.00018 0.03271 0.03300 0.08912 D3 -3.10175 -0.00041 -0.00057 -0.01686 -0.01752 -3.11927 D4 0.03722 0.00119 -0.00096 0.05055 0.04967 0.08689 D5 3.08160 -0.00001 0.00290 -0.03412 -0.03124 3.05036 D6 -0.05310 0.00072 0.00298 -0.02148 -0.01847 -0.07156 D7 2.84224 0.00178 0.01758 0.29827 0.31591 -3.12503 D8 -1.33057 -0.00004 0.01785 0.26541 0.28338 -1.04719 D9 0.72774 0.00029 0.01597 0.29510 0.31122 1.03896 D10 0.69508 0.00431 0.01568 0.32821 0.34381 1.03889 D11 2.80546 0.00249 0.01596 0.29535 0.31128 3.11674 D12 -1.41942 0.00282 0.01407 0.32504 0.33912 -1.08030 D13 -1.34905 0.00195 0.01652 0.29441 0.31081 -1.03825 D14 0.76133 0.00014 0.01680 0.26154 0.27827 1.03960 D15 2.81963 0.00047 0.01491 0.29123 0.30612 3.12575 D16 1.33352 -0.00249 0.00093 -0.06353 -0.06262 1.27089 D17 -1.81941 -0.00058 0.00429 -0.03945 -0.03526 -1.85466 D18 -2.74174 0.00038 -0.00051 -0.02649 -0.02707 -2.76881 D19 0.38852 0.00230 0.00285 -0.00241 0.00030 0.38882 D20 -0.75525 -0.00129 0.00179 -0.06060 -0.05861 -0.81386 D21 2.37501 0.00063 0.00515 -0.03652 -0.03124 2.34376 D22 -2.56045 -0.00007 0.00794 -0.06420 -0.05670 -2.61716 D23 0.61914 0.00262 0.00893 0.02764 0.03605 0.65519 D24 1.56952 -0.00095 0.00758 -0.06591 -0.05781 1.51171 D25 -1.53407 0.00174 0.00857 0.02593 0.03495 -1.49912 D26 -0.47164 0.00058 0.00649 -0.03448 -0.02795 -0.49959 D27 2.70795 0.00327 0.00748 0.05737 0.06481 2.77276 D28 -3.09832 -0.00132 0.00374 -0.07732 -0.07344 3.11143 D29 0.04057 0.00033 0.00334 -0.00783 -0.00443 0.03614 D30 1.06341 -0.00054 0.00327 -0.05145 -0.04825 1.01516 D31 -2.08089 0.00111 0.00287 0.01804 0.02076 -2.06013 D32 -0.98056 0.00048 0.00483 -0.06319 -0.05830 -1.03886 D33 2.15833 0.00214 0.00443 0.00630 0.01071 2.16904 D34 0.15206 0.00011 0.00840 -0.08363 -0.07522 0.07684 D35 -3.02626 -0.00258 0.00742 -0.17239 -0.16495 3.09198 D36 -2.98257 0.00083 0.00849 -0.07092 -0.06245 -3.04502 D37 0.12229 -0.00186 0.00751 -0.15968 -0.15218 -0.02989 Item Value Threshold Converged? Maximum Force 0.014119 0.002500 NO RMS Force 0.003188 0.001667 NO Maximum Displacement 1.105017 0.010000 NO RMS Displacement 0.257081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.414558 0.000000 3 O 5.772601 5.657107 0.000000 4 O 2.233176 5.772245 4.095121 0.000000 5 O 4.977137 2.227279 4.398734 5.097328 0.000000 6 O 4.804769 4.212271 2.252508 3.392837 3.827035 7 O 4.235829 5.367202 2.597990 3.296528 3.569492 8 C 2.455754 3.773183 3.811201 2.421123 2.771003 9 C 3.098831 2.446362 4.468473 3.375590 2.409979 10 C 1.361356 4.972275 4.422449 1.200067 4.298329 11 C 4.475599 1.354377 4.645264 4.711344 1.206863 12 C 4.682829 4.575119 1.338248 3.201488 3.559364 13 C 3.684781 4.420462 2.380643 2.708821 2.970564 14 H 0.976254 4.969514 6.079856 3.022582 4.533759 15 H 5.208378 0.977280 5.967407 5.620917 3.020919 16 H 5.668143 5.991267 0.987011 4.100681 4.421363 17 H 2.648099 4.023345 4.467758 3.177346 2.695955 18 H 2.817240 2.699928 5.528462 3.765303 3.081225 19 H 3.485863 2.727527 4.282041 3.289192 3.123105 6 7 8 9 10 6 O 0.000000 7 O 3.477063 0.000000 8 C 3.038811 2.401221 0.000000 9 C 2.999184 3.712922 1.549491 0.000000 10 C 3.567192 3.128516 1.542900 2.530063 0.000000 11 C 3.464871 4.039607 2.531676 1.527961 3.888896 12 C 1.207115 2.369131 2.683150 3.181394 3.355343 13 C 2.445170 1.212008 1.539015 2.649275 2.458612 14 H 5.112059 4.342518 2.403074 2.874080 1.926126 15 H 4.219632 5.777596 3.911754 2.400215 4.864583 16 H 2.996771 1.949770 3.741993 4.675016 4.362535 17 H 4.027209 2.494877 1.095382 2.169289 2.165945 18 H 4.003383 4.531860 2.181574 1.099481 2.764916 19 H 2.381217 4.132377 2.187945 1.091452 2.772564 11 12 13 14 15 11 C 0.000000 12 C 3.550914 0.000000 13 C 3.137434 1.548093 0.000000 14 H 4.069206 4.958071 3.816368 0.000000 15 H 1.919417 4.783402 4.720852 4.834749 0.000000 16 H 4.846112 1.859028 2.206811 5.936433 6.381234 17 H 2.756121 3.508866 2.101005 2.271262 4.310641 18 H 2.140005 4.234087 3.567055 2.393713 2.444721 19 H 2.151993 2.953173 2.942617 3.516527 2.419363 16 17 18 19 16 H 0.000000 17 H 4.198362 0.000000 18 H 5.687817 2.498524 0.000000 19 H 4.697096 3.079254 1.776453 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.915999 3.053655 0.058190 2 8 0 -3.448793 -0.106008 -0.473367 3 8 0 1.583842 -2.674610 -0.194571 4 8 0 2.131462 1.349558 -0.720126 5 8 0 -2.110186 -0.731247 1.193359 6 8 0 0.385393 -1.414718 -1.626418 7 8 0 1.429480 -0.841903 1.640344 8 6 0 0.099062 0.773376 0.462752 9 6 0 -1.187577 0.824625 -0.399139 10 6 0 1.160152 1.726946 -0.124900 11 6 0 -2.261734 -0.095708 0.178647 12 6 0 0.878186 -1.590831 -0.538638 13 6 0 0.803699 -0.583976 0.634941 14 1 0 0.124172 3.171365 0.616962 15 1 0 -3.387528 0.442743 -1.279715 16 1 0 1.919576 -2.486222 0.714266 17 1 0 -0.142695 1.088917 1.483462 18 1 0 -1.587532 1.848742 -0.408028 19 1 0 -0.974306 0.530052 -1.428221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8538781 0.7272073 0.5028401 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 833.2023474418 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.814667346 A.U. after 16 cycles Convg = 0.5443D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008238372 RMS 0.002523945 Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-02 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00404 0.01239 0.01318 0.01366 0.01865 Eigenvalues --- 0.02035 0.02236 0.02765 0.03180 0.03952 Eigenvalues --- 0.03997 0.04009 0.04381 0.04758 0.05228 Eigenvalues --- 0.05495 0.07431 0.09453 0.12715 0.15948 Eigenvalues --- 0.16002 0.16250 0.18632 0.19285 0.22501 Eigenvalues --- 0.24593 0.24904 0.24998 0.25049 0.25083 Eigenvalues --- 0.26078 0.26354 0.27151 0.28618 0.33922 Eigenvalues --- 0.34396 0.34424 0.36141 0.36622 0.37345 Eigenvalues --- 0.45066 0.72112 0.76992 0.77503 0.83658 Eigenvalues --- 0.92272 0.92939 0.93339 0.94372 0.94607 Eigenvalues --- 1.011451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.894 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.65760 0.34240 Cosine: 0.894 > 0.500 Length: 1.119 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.07759749 RMS(Int)= 0.00146848 Iteration 2 RMS(Cart)= 0.00251302 RMS(Int)= 0.00019024 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00019023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57259 -0.00298 -0.01225 0.00500 -0.00724 2.56535 R2 1.84485 -0.00435 -0.00655 -0.00028 -0.00682 1.83803 R3 2.55940 -0.00135 -0.01126 0.00485 -0.00641 2.55299 R4 1.84679 -0.00439 -0.00677 -0.00021 -0.00699 1.83980 R5 2.52892 -0.00282 -0.00866 0.00260 -0.00606 2.52286 R6 1.86518 -0.00276 -0.00947 0.00344 -0.00603 1.85915 R7 2.26780 0.00477 0.00236 0.00282 0.00518 2.27298 R8 2.28064 0.00002 0.00176 -0.00019 0.00157 2.28221 R9 2.28112 0.00078 0.00282 -0.00052 0.00230 2.28342 R10 2.29036 0.00292 0.00272 0.00117 0.00389 2.29425 R11 2.92811 -0.00617 -0.00099 -0.01294 -0.01393 2.91419 R12 2.91566 -0.00101 -0.00830 0.00339 -0.00491 2.91075 R13 2.90832 -0.00742 -0.00958 -0.00712 -0.01669 2.89162 R14 2.06997 0.00038 0.00024 0.00099 0.00123 2.07120 R15 2.88743 -0.00131 -0.00746 0.00337 -0.00410 2.88333 R16 2.07772 -0.00078 0.00008 -0.00185 -0.00178 2.07594 R17 2.06254 0.00174 0.00134 0.00317 0.00451 2.06705 R18 2.92547 0.00019 -0.02230 0.01517 -0.00713 2.91834 A1 1.91766 0.00291 0.01003 0.00853 0.01856 1.93622 A2 1.91558 0.00301 0.00885 0.00951 0.01835 1.93394 A3 1.83540 0.00501 0.01264 0.01636 0.02900 1.86440 A4 1.91640 0.00204 -0.00133 0.00827 0.00673 1.92312 A5 2.06188 -0.00824 -0.01918 -0.02047 -0.03961 2.02227 A6 1.90237 0.00197 0.00099 0.00516 0.00617 1.90854 A7 1.84712 0.00411 0.01850 -0.00278 0.01571 1.86283 A8 1.90568 -0.00127 0.00160 0.00409 0.00566 1.91134 A9 1.82436 0.00157 0.00045 0.00678 0.00738 1.83174 A10 1.93209 -0.00200 0.00457 -0.00266 0.00195 1.93404 A11 1.91491 0.00026 0.00171 -0.00160 0.00018 1.91509 A12 1.93187 -0.00029 -0.00636 -0.00060 -0.00696 1.92490 A13 1.88427 0.00190 0.00569 0.00356 0.00930 1.89358 A14 1.90852 0.00080 -0.00028 0.00279 0.00248 1.91100 A15 1.89109 -0.00058 -0.00544 -0.00136 -0.00681 1.88428 A16 2.11570 -0.00191 -0.00406 -0.00279 -0.00697 2.10872 A17 2.01279 0.00124 0.00272 0.00207 0.00466 2.01746 A18 2.15458 0.00066 0.00137 0.00010 0.00134 2.15592 A19 2.10693 0.00012 -0.00195 0.00167 -0.00119 2.10574 A20 2.02494 -0.00049 0.00234 -0.00109 0.00034 2.02528 A21 2.14939 0.00054 0.00026 0.00321 0.00255 2.15194 A22 2.17136 -0.00041 -0.00873 0.00588 -0.00299 2.16837 A23 1.93604 0.00533 0.01432 0.00507 0.01924 1.95529 A24 2.17561 -0.00490 -0.00553 -0.01046 -0.01613 2.15947 A25 2.11402 0.00093 0.00215 -0.00057 0.00140 2.11542 A26 2.05511 0.00303 0.00191 0.01016 0.01191 2.06702 A27 2.10694 -0.00373 -0.00183 -0.00603 -0.00802 2.09892 D1 -3.06812 0.00022 -0.00219 -0.01089 -0.01299 -3.08111 D2 0.08912 0.00057 -0.01130 0.03111 0.01971 0.10883 D3 -3.11927 0.00198 0.00600 0.04488 0.05083 -3.06843 D4 0.08689 -0.00096 -0.01701 -0.01858 -0.03554 0.05135 D5 3.05036 0.00228 0.01070 0.03786 0.04866 3.09902 D6 -0.07156 0.00070 0.00632 0.01123 0.01746 -0.05411 D7 -3.12503 -0.00108 -0.10817 0.06770 -0.04047 3.11768 D8 -1.04719 0.00020 -0.09703 0.06944 -0.02762 -1.07481 D9 1.03896 -0.00054 -0.10656 0.06637 -0.04023 0.99873 D10 1.03889 -0.00223 -0.11772 0.07981 -0.03789 1.00099 D11 3.11674 -0.00095 -0.10658 0.08154 -0.02504 3.09169 D12 -1.08030 -0.00169 -0.11611 0.07847 -0.03765 -1.11795 D13 -1.03825 -0.00021 -0.10642 0.08079 -0.02558 -1.06383 D14 1.03960 0.00107 -0.09528 0.08253 -0.01273 1.02687 D15 3.12575 0.00033 -0.10481 0.07946 -0.02534 3.10041 D16 1.27089 0.00281 0.02144 -0.01714 0.00432 1.27521 D17 -1.85466 0.00320 0.01207 0.02594 0.03809 -1.81657 D18 -2.76881 -0.00330 0.00927 -0.03917 -0.02994 -2.79875 D19 0.38882 -0.00291 -0.00010 0.00391 0.00383 0.39265 D20 -0.81386 -0.00004 0.02007 -0.03091 -0.01091 -0.82478 D21 2.34376 0.00034 0.01070 0.01216 0.02285 2.36662 D22 -2.61716 0.00132 0.01941 0.01889 0.03835 -2.57880 D23 0.65519 -0.00101 -0.01234 -0.01437 -0.02653 0.62866 D24 1.51171 0.00090 0.01979 0.02439 0.04401 1.55572 D25 -1.49912 -0.00142 -0.01197 -0.00888 -0.02087 -1.51999 D26 -0.49959 -0.00008 0.00957 0.01802 0.02751 -0.47208 D27 2.77276 -0.00241 -0.02219 -0.01524 -0.03738 2.73539 D28 3.11143 0.00175 0.02514 0.02531 0.05045 -3.12131 D29 0.03614 -0.00125 0.00152 -0.03979 -0.03830 -0.00216 D30 1.01516 0.00143 0.01652 0.02663 0.04318 1.05835 D31 -2.06013 -0.00157 -0.00711 -0.03848 -0.04557 -2.10570 D32 -1.03886 0.00061 0.01996 0.02469 0.04465 -0.99420 D33 2.16904 -0.00239 -0.00367 -0.04041 -0.04410 2.12494 D34 0.07684 -0.00083 0.02576 -0.04093 -0.01534 0.06150 D35 3.09198 0.00129 0.05648 -0.00950 0.04705 3.13902 D36 -3.04502 -0.00247 0.02138 -0.06786 -0.04654 -3.09156 D37 -0.02989 -0.00035 0.05211 -0.03642 0.01585 -0.01404 Item Value Threshold Converged? Maximum Force 0.008238 0.002500 NO RMS Force 0.002524 0.001667 NO Maximum Displacement 0.262248 0.010000 NO RMS Displacement 0.078339 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.443190 0.000000 3 O 5.804666 5.410055 0.000000 4 O 2.227738 5.730914 4.164952 0.000000 5 O 5.012480 2.224236 4.174958 5.068905 0.000000 6 O 4.771330 3.975916 2.248924 3.407957 3.645557 7 O 4.273974 5.261260 2.629552 3.352347 3.448251 8 C 2.453944 3.763234 3.805334 2.421937 2.770619 9 C 3.103391 2.441933 4.379831 3.361038 2.410348 10 C 1.357523 4.965589 4.460017 1.202809 4.296797 11 C 4.492974 1.350987 4.469373 4.686577 1.207691 12 C 4.681922 4.379526 1.335041 3.234773 3.382228 13 C 3.690062 4.327070 2.390378 2.726646 2.877173 14 H 0.972644 5.045920 6.113646 3.025586 4.617469 15 H 5.246393 0.973582 5.755107 5.595117 3.023475 16 H 5.762243 5.794978 0.983818 4.221366 4.229283 17 H 2.657673 4.042625 4.467725 3.187686 2.732499 18 H 2.839243 2.721474 5.453367 3.767800 3.100668 19 H 3.459301 2.709525 4.193166 3.245102 3.114399 6 7 8 9 10 6 O 0.000000 7 O 3.477834 0.000000 8 C 3.003133 2.395909 0.000000 9 C 2.887152 3.668972 1.542121 0.000000 10 C 3.556379 3.159393 1.540304 2.527854 0.000000 11 C 3.296620 3.950817 2.525514 1.525794 3.884462 12 C 1.208333 2.375752 2.666075 3.098095 3.365711 13 C 2.432547 1.214065 1.530181 2.603586 2.463967 14 H 5.083620 4.385046 2.421783 2.906399 1.931986 15 H 4.002980 5.699612 3.915344 2.411759 4.873379 16 H 3.008763 2.018679 3.781049 4.632775 4.452949 17 H 3.990220 2.490797 1.096031 2.167847 2.168307 18 H 3.895187 4.501205 2.174521 1.098542 2.777000 19 H 2.266684 4.094361 2.178173 1.093836 2.748382 11 12 13 14 15 11 C 0.000000 12 C 3.406042 0.000000 13 C 3.063309 1.544319 0.000000 14 H 4.125589 4.965074 3.836555 0.000000 15 H 1.925472 4.616520 4.649312 4.914664 0.000000 16 H 4.711240 1.873624 2.253791 6.030854 6.224124 17 H 2.767893 3.494260 2.099547 2.298627 4.336783 18 H 2.144342 4.161628 3.531028 2.435182 2.481209 19 H 2.153678 2.873559 2.900908 3.520121 2.414761 16 17 18 19 16 H 0.000000 17 H 4.244254 0.000000 18 H 5.665183 2.492493 0.000000 19 H 4.652412 3.075955 1.773240 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.901624 -2.603555 0.057687 2 8 0 3.245839 -0.911978 -0.462422 3 8 0 -0.471124 3.013476 -0.253396 4 8 0 -2.469698 -0.606704 -0.750207 5 8 0 2.159044 0.109125 1.187867 6 8 0 0.184551 1.348069 -1.615075 7 8 0 -1.054335 1.277766 1.633856 8 6 0 -0.390536 -0.718286 0.486891 9 6 0 0.820021 -1.170494 -0.354654 10 6 0 -1.694498 -1.273293 -0.116588 11 6 0 2.117146 -0.600394 0.211472 12 6 0 -0.244070 1.732381 -0.552692 13 6 0 -0.578647 0.793796 0.627155 14 1 0 -1.220063 -2.988753 0.634865 15 1 0 3.040558 -1.433965 -1.258193 16 1 0 -0.851792 3.030818 0.653626 17 1 0 -0.276836 -1.085501 1.513298 18 1 0 0.888456 -2.266873 -0.346534 19 1 0 0.701961 -0.847573 -1.393048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8627544 0.7462893 0.5147815 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.1103525218 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.816088226 A.U. after 16 cycles Convg = 0.6140D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003728548 RMS 0.001004632 Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.82D-01 RLast= 2.19D-01 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00371 0.01239 0.01314 0.01369 0.01863 Eigenvalues --- 0.02114 0.02426 0.02719 0.03284 0.03824 Eigenvalues --- 0.03954 0.04009 0.04520 0.04655 0.05163 Eigenvalues --- 0.05486 0.07267 0.09432 0.12734 0.15596 Eigenvalues --- 0.16003 0.16235 0.18299 0.19068 0.22222 Eigenvalues --- 0.24533 0.24949 0.24990 0.25058 0.25360 Eigenvalues --- 0.25993 0.26570 0.27006 0.31677 0.33924 Eigenvalues --- 0.34391 0.34578 0.36376 0.37129 0.38021 Eigenvalues --- 0.45098 0.71090 0.76995 0.77396 0.83697 Eigenvalues --- 0.92236 0.92821 0.93456 0.94377 0.94394 Eigenvalues --- 1.012461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.768 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.95151 0.04849 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.08575947 RMS(Int)= 0.00342249 Iteration 2 RMS(Cart)= 0.00457733 RMS(Int)= 0.00004395 Iteration 3 RMS(Cart)= 0.00001378 RMS(Int)= 0.00004334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56535 -0.00108 0.00035 -0.00575 -0.00540 2.55995 R2 1.83803 -0.00102 0.00033 -0.00457 -0.00424 1.83379 R3 2.55299 -0.00019 0.00031 -0.00494 -0.00463 2.54836 R4 1.83980 -0.00127 0.00034 -0.00503 -0.00469 1.83512 R5 2.52286 -0.00266 0.00029 -0.00643 -0.00613 2.51673 R6 1.85915 -0.00135 0.00029 -0.00529 -0.00500 1.85415 R7 2.27298 0.00102 -0.00025 0.00355 0.00329 2.27627 R8 2.28221 -0.00040 -0.00008 0.00088 0.00080 2.28301 R9 2.28342 0.00023 -0.00011 0.00200 0.00189 2.28531 R10 2.29425 -0.00015 -0.00019 0.00241 0.00222 2.29647 R11 2.91419 -0.00049 0.00068 -0.00530 -0.00462 2.90957 R12 2.91075 -0.00128 0.00024 -0.00668 -0.00644 2.90431 R13 2.89162 -0.00007 0.00081 -0.00765 -0.00684 2.88478 R14 2.07120 -0.00005 -0.00006 0.00060 0.00054 2.07174 R15 2.88333 -0.00118 0.00020 -0.00465 -0.00445 2.87888 R16 2.07594 0.00039 0.00009 0.00041 0.00050 2.07644 R17 2.06705 -0.00073 -0.00022 0.00055 0.00033 2.06738 R18 2.91834 0.00141 0.00035 -0.00401 -0.00367 2.91467 A1 1.93622 0.00002 -0.00090 0.00884 0.00794 1.94416 A2 1.93394 -0.00021 -0.00089 0.00644 0.00555 1.93949 A3 1.86440 -0.00097 -0.00141 0.00617 0.00477 1.86917 A4 1.92312 -0.00077 -0.00033 0.00127 0.00099 1.92411 A5 2.02227 0.00020 0.00192 -0.01460 -0.01272 2.00955 A6 1.90854 0.00017 -0.00030 -0.00005 -0.00041 1.90813 A7 1.86283 0.00099 -0.00076 0.01422 0.01348 1.87632 A8 1.91134 0.00030 -0.00027 0.00556 0.00530 1.91664 A9 1.83174 -0.00086 -0.00036 -0.00560 -0.00604 1.82570 A10 1.93404 -0.00100 -0.00009 0.00120 0.00107 1.93510 A11 1.91509 -0.00001 -0.00001 0.00220 0.00214 1.91722 A12 1.92490 0.00054 0.00034 -0.00361 -0.00329 1.92161 A13 1.89358 0.00139 -0.00045 0.01423 0.01376 1.90733 A14 1.91100 -0.00062 -0.00012 -0.00795 -0.00807 1.90293 A15 1.88428 -0.00026 0.00033 -0.00598 -0.00562 1.87866 A16 2.10872 0.00003 0.00034 -0.00179 -0.00153 2.10719 A17 2.01746 0.00035 -0.00023 0.00367 0.00336 2.02082 A18 2.15592 -0.00033 -0.00006 -0.00089 -0.00103 2.15489 A19 2.10574 0.00021 0.00006 -0.00082 -0.00094 2.10480 A20 2.02528 0.00001 -0.00002 0.00020 0.00001 2.02528 A21 2.15194 -0.00019 -0.00012 0.00132 0.00102 2.15296 A22 2.16837 -0.00141 0.00015 -0.00636 -0.00621 2.16216 A23 1.95529 -0.00147 -0.00093 0.00377 0.00284 1.95812 A24 2.15947 0.00288 0.00078 0.00264 0.00342 2.16290 A25 2.11542 0.00016 -0.00007 0.00028 0.00024 2.11566 A26 2.06702 -0.00373 -0.00058 -0.00753 -0.00808 2.05895 A27 2.09892 0.00358 0.00039 0.00730 0.00772 2.10664 D1 -3.08111 0.00096 0.00063 0.01878 0.01941 -3.06170 D2 0.10883 -0.00014 -0.00096 -0.00322 -0.00417 0.10466 D3 -3.06843 -0.00061 -0.00247 -0.01718 -0.01962 -3.08806 D4 0.05135 0.00049 0.00172 0.01775 0.01945 0.07080 D5 3.09902 0.00058 -0.00236 0.03158 0.02923 3.12825 D6 -0.05411 0.00091 -0.00085 0.03642 0.03556 -0.01855 D7 3.11768 -0.00105 0.00196 -0.14662 -0.14466 2.97302 D8 -1.07481 0.00004 0.00134 -0.12677 -0.12543 -1.20024 D9 0.99873 0.00004 0.00195 -0.13497 -0.13303 0.86571 D10 1.00099 -0.00190 0.00184 -0.15591 -0.15406 0.84693 D11 3.09169 -0.00081 0.00121 -0.13606 -0.13483 2.95686 D12 -1.11795 -0.00081 0.00183 -0.14426 -0.14243 -1.26038 D13 -1.06383 -0.00105 0.00124 -0.13899 -0.13776 -1.20159 D14 1.02687 0.00004 0.00062 -0.11915 -0.11853 0.90834 D15 3.10041 0.00004 0.00123 -0.12735 -0.12613 2.97429 D16 1.27521 0.00041 -0.00021 0.02061 0.02039 1.29561 D17 -1.81657 -0.00074 -0.00185 -0.00203 -0.00389 -1.82047 D18 -2.79875 0.00084 0.00145 0.01291 0.01436 -2.78438 D19 0.39265 -0.00031 -0.00019 -0.00973 -0.00992 0.38273 D20 -0.82478 0.00049 0.00053 0.01636 0.01691 -0.80787 D21 2.36662 -0.00066 -0.00111 -0.00628 -0.00737 2.35925 D22 -2.57880 -0.00002 -0.00186 0.02297 0.02106 -2.55774 D23 0.62866 -0.00015 0.00129 0.02223 0.02346 0.65213 D24 1.55572 0.00007 -0.00213 0.02016 0.01803 1.57375 D25 -1.51999 -0.00005 0.00101 0.01941 0.02043 -1.49956 D26 -0.47208 -0.00031 -0.00133 0.01012 0.00883 -0.46325 D27 2.73539 -0.00043 0.00181 0.00938 0.01123 2.74662 D28 -3.12131 -0.00069 -0.00245 -0.02122 -0.02365 3.13822 D29 -0.00216 0.00045 0.00186 0.01471 0.01659 0.01442 D30 1.05835 -0.00095 -0.00209 -0.03375 -0.03589 1.02246 D31 -2.10570 0.00019 0.00221 0.00217 0.00435 -2.10134 D32 -0.99420 -0.00108 -0.00217 -0.03027 -0.03242 -1.02662 D33 2.12494 0.00006 0.00214 0.00566 0.00782 2.13276 D34 0.06150 -0.00074 0.00074 -0.00668 -0.00593 0.05556 D35 3.13902 -0.00048 -0.00228 -0.00568 -0.00797 3.13105 D36 -3.09156 -0.00044 0.00226 -0.00194 0.00033 -3.09124 D37 -0.01404 -0.00018 -0.00077 -0.00094 -0.00171 -0.01575 Item Value Threshold Converged? Maximum Force 0.003729 0.002500 NO RMS Force 0.001005 0.001667 YES Maximum Displacement 0.453063 0.010000 NO RMS Displacement 0.085754 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.483298 0.000000 3 O 5.802896 5.269603 0.000000 4 O 2.225730 5.685430 4.168726 0.000000 5 O 5.076442 2.221835 3.884806 4.989675 0.000000 6 O 4.777947 3.850572 2.243197 3.400004 3.401150 7 O 4.280318 5.190821 2.621011 3.376534 3.316997 8 C 2.451214 3.757790 3.802660 2.419656 2.769852 9 C 3.112363 2.437864 4.370480 3.359750 2.409218 10 C 1.354667 4.951816 4.461599 1.204553 4.282369 11 C 4.541075 1.348536 4.297341 4.631393 1.208114 12 C 4.683630 4.255838 1.331796 3.236687 3.120851 13 C 3.690378 4.251449 2.388379 2.737213 2.723584 14 H 0.970401 5.132316 6.116747 3.025781 4.751002 15 H 5.270938 0.971101 5.702997 5.578616 3.022454 16 H 5.774134 5.655979 0.981172 4.253199 3.953386 17 H 2.655542 4.080118 4.460007 3.187926 2.837251 18 H 2.918739 2.715805 5.451476 3.844575 3.107812 19 H 3.374678 2.711412 4.283550 3.198588 3.110331 6 7 8 9 10 6 O 0.000000 7 O 3.475489 0.000000 8 C 3.012680 2.393791 0.000000 9 C 2.900050 3.652259 1.539676 0.000000 10 C 3.555320 3.177269 1.536897 2.523922 0.000000 11 C 3.134248 3.869084 2.522488 1.523437 3.871276 12 C 1.209333 2.369359 2.667135 3.094024 3.367261 13 C 2.433809 1.215241 1.526560 2.588043 2.470594 14 H 5.104072 4.387720 2.428011 2.929318 1.932814 15 H 3.969882 5.664084 3.914970 2.413434 4.866727 16 H 3.005782 2.014828 3.780977 4.617090 4.473151 17 H 3.999400 2.480255 1.096316 2.165605 2.169402 18 H 3.943918 4.468234 2.174131 1.098806 2.836165 19 H 2.374947 4.135162 2.173756 1.094010 2.684104 11 12 13 14 15 11 C 0.000000 12 C 3.243350 0.000000 13 C 2.964571 1.542378 0.000000 14 H 4.228210 4.974329 3.839742 0.000000 15 H 1.924970 4.573801 4.615267 4.966227 0.000000 16 H 4.548331 1.872069 2.256811 6.039399 6.163249 17 H 2.830766 3.491725 2.091958 2.302056 4.351206 18 H 2.152624 4.174048 3.513702 2.498226 2.474658 19 H 2.145828 2.962892 2.944972 3.452605 2.426674 16 17 18 19 16 H 0.000000 17 H 4.234170 0.000000 18 H 5.646847 2.449814 0.000000 19 H 4.731523 3.068113 1.769961 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.582760 -1.987791 0.071597 2 8 0 2.872265 -1.696531 -0.402133 3 8 0 0.418775 2.965623 -0.286291 4 8 0 -2.521060 0.056246 -0.807028 5 8 0 2.079669 -0.261921 1.097946 6 8 0 0.592400 1.162238 -1.609013 7 8 0 -0.671103 1.519845 1.608860 8 6 0 -0.605740 -0.607902 0.514029 9 6 0 0.455748 -1.404655 -0.266375 10 6 0 -1.988052 -0.787989 -0.133146 11 6 0 1.858759 -1.052550 0.211579 12 6 0 0.273567 1.670124 -0.558830 13 6 0 -0.341249 0.891671 0.622247 14 1 0 -2.072090 -2.535186 0.689053 15 1 0 2.544118 -2.260214 -1.121590 16 1 0 0.072329 3.110262 0.620216 17 1 0 -0.632743 -0.959464 1.552096 18 1 0 0.286566 -2.482081 -0.132569 19 1 0 0.378132 -1.187184 -1.335740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8910792 0.7535296 0.5231668 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 843.0838422445 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.816645690 A.U. after 16 cycles Convg = 0.6520D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002516176 RMS 0.000679687 Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.49D-01 RLast= 4.20D-01 DXMaxT set to 9.30D-01 Eigenvalues --- 0.00367 0.01046 0.01264 0.01348 0.01703 Eigenvalues --- 0.01877 0.02428 0.02628 0.03237 0.03736 Eigenvalues --- 0.03966 0.04017 0.04517 0.04834 0.05259 Eigenvalues --- 0.05573 0.07250 0.09550 0.12743 0.15960 Eigenvalues --- 0.16007 0.16851 0.18177 0.19427 0.22281 Eigenvalues --- 0.24312 0.24946 0.25029 0.25160 0.25386 Eigenvalues --- 0.26391 0.26735 0.29103 0.31506 0.33924 Eigenvalues --- 0.34376 0.34590 0.36137 0.37168 0.39305 Eigenvalues --- 0.41677 0.71519 0.76994 0.77484 0.83850 Eigenvalues --- 0.91859 0.92773 0.93444 0.94375 0.95006 Eigenvalues --- 1.011551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.73714 0.26116 0.05485 0.09282 -0.13408 DIIS coeff's: -0.07608 0.05036 0.01383 Cosine: 0.857 > 0.490 Length: 1.302 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03037148 RMS(Int)= 0.00039739 Iteration 2 RMS(Cart)= 0.00057307 RMS(Int)= 0.00004224 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55995 0.00054 0.00539 -0.00023 0.00516 2.56511 R2 1.83379 0.00098 0.00265 0.00003 0.00268 1.83647 R3 2.54836 0.00041 0.00504 -0.00019 0.00485 2.55321 R4 1.83512 0.00091 0.00290 -0.00025 0.00265 1.83776 R5 2.51673 -0.00032 0.00402 -0.00152 0.00250 2.51923 R6 1.85415 0.00087 0.00419 0.00003 0.00422 1.85837 R7 2.27627 -0.00177 -0.00214 0.00065 -0.00150 2.27478 R8 2.28301 -0.00004 -0.00128 0.00056 -0.00072 2.28228 R9 2.28531 -0.00033 -0.00213 0.00083 -0.00130 2.28400 R10 2.29647 -0.00064 -0.00243 0.00114 -0.00129 2.29518 R11 2.90957 0.00252 0.00135 0.00361 0.00496 2.91453 R12 2.90431 -0.00047 0.00442 -0.00273 0.00170 2.90601 R13 2.88478 0.00159 0.00557 -0.00038 0.00520 2.88998 R14 2.07174 -0.00002 -0.00044 0.00046 0.00002 2.07175 R15 2.87888 -0.00006 0.00325 -0.00097 0.00228 2.88116 R16 2.07644 -0.00003 -0.00019 -0.00011 -0.00030 2.07614 R17 2.06738 -0.00008 -0.00134 0.00088 -0.00046 2.06692 R18 2.91467 0.00144 0.00929 0.00328 0.01257 2.92724 A1 1.94416 -0.00117 -0.00673 -0.00026 -0.00699 1.93717 A2 1.93949 -0.00099 -0.00530 -0.00042 -0.00571 1.93378 A3 1.86917 -0.00170 -0.00702 -0.00263 -0.00966 1.85951 A4 1.92411 -0.00051 0.00067 -0.00121 -0.00036 1.92375 A5 2.00955 0.00119 0.01275 -0.00320 0.00968 2.01923 A6 1.90813 0.00008 -0.00068 0.00260 0.00189 1.91001 A7 1.87632 -0.00049 -0.01295 0.00534 -0.00758 1.86873 A8 1.91664 -0.00009 -0.00112 -0.00375 -0.00495 1.91168 A9 1.82570 -0.00019 0.00065 0.00012 0.00065 1.82635 A10 1.93510 0.00047 -0.00465 0.00325 -0.00141 1.93369 A11 1.91722 0.00022 0.00013 0.00143 0.00154 1.91877 A12 1.92161 0.00024 0.00281 0.00241 0.00513 1.92674 A13 1.90733 -0.00071 -0.00364 -0.00127 -0.00487 1.90246 A14 1.90293 -0.00040 0.00049 -0.00443 -0.00393 1.89900 A15 1.87866 0.00016 0.00517 -0.00161 0.00354 1.88220 A16 2.10719 0.00057 0.00214 -0.00018 0.00197 2.10917 A17 2.02082 -0.00040 -0.00109 -0.00006 -0.00113 2.01969 A18 2.15489 -0.00017 -0.00118 0.00010 -0.00106 2.15383 A19 2.10480 0.00003 0.00147 -0.00091 0.00061 2.10541 A20 2.02528 0.00067 -0.00034 0.00157 0.00127 2.02655 A21 2.15296 -0.00069 -0.00125 -0.00053 -0.00174 2.15122 A22 2.16216 0.00097 0.00465 0.00075 0.00541 2.16757 A23 1.95812 -0.00161 -0.00676 -0.00271 -0.00946 1.94866 A24 2.16290 0.00065 0.00206 0.00199 0.00406 2.16695 A25 2.11566 0.00083 -0.00027 0.00145 0.00116 2.11682 A26 2.05895 0.00004 0.00046 -0.00207 -0.00162 2.05732 A27 2.10664 -0.00090 -0.00044 -0.00017 -0.00063 2.10601 D1 -3.06170 0.00001 0.00095 0.00282 0.00377 -3.05793 D2 0.10466 0.00019 0.00273 0.00912 0.01185 0.11651 D3 -3.08806 0.00042 0.00553 0.00902 0.01455 -3.07351 D4 0.07080 -0.00010 -0.00064 0.00031 -0.00033 0.07047 D5 3.12825 -0.00009 -0.01388 0.01769 0.00384 3.13209 D6 -0.01855 0.00011 -0.01601 0.02257 0.00654 -0.01200 D7 2.97302 0.00022 0.01586 -0.00136 0.01453 2.98755 D8 -1.20024 -0.00023 0.00842 0.00011 0.00854 -1.19170 D9 0.86571 0.00025 0.01646 0.00048 0.01699 0.88270 D10 0.84693 0.00041 0.02298 -0.00515 0.01781 0.86474 D11 2.95686 -0.00003 0.01553 -0.00368 0.01182 2.96868 D12 -1.26038 0.00044 0.02357 -0.00331 0.02028 -1.24011 D13 -1.20159 -0.00017 0.01449 -0.00510 0.00937 -1.19221 D14 0.90834 -0.00061 0.00705 -0.00363 0.00338 0.91172 D15 2.97429 -0.00014 0.01508 -0.00326 0.01184 2.98612 D16 1.29561 -0.00050 -0.01092 -0.00353 -0.01440 1.28120 D17 -1.82047 -0.00032 -0.00915 0.00296 -0.00614 -1.82661 D18 -2.78438 0.00031 -0.00299 -0.00467 -0.00773 -2.79211 D19 0.38273 0.00049 -0.00121 0.00182 0.00053 0.38327 D20 -0.80787 -0.00021 -0.00979 -0.00358 -0.01335 -0.82122 D21 2.35925 -0.00003 -0.00801 0.00291 -0.00509 2.35416 D22 -2.55774 -0.00062 -0.01715 -0.00362 -0.02083 -2.57857 D23 0.65213 -0.00027 -0.01403 0.01029 -0.00380 0.64833 D24 1.57375 -0.00038 -0.01726 -0.00396 -0.02113 1.55263 D25 -1.49956 -0.00004 -0.01414 0.00996 -0.00410 -1.50366 D26 -0.46325 0.00003 -0.01024 -0.00214 -0.01241 -0.47566 D27 2.74662 0.00038 -0.00712 0.01177 0.00462 2.75124 D28 3.13822 -0.00004 -0.00554 -0.01022 -0.01580 3.12243 D29 0.01442 -0.00059 -0.01190 -0.01919 -0.03113 -0.01671 D30 1.02246 -0.00014 -0.00038 -0.01325 -0.01363 1.00883 D31 -2.10134 -0.00070 -0.00673 -0.02222 -0.02897 -2.13031 D32 -1.02662 0.00030 -0.00488 -0.00805 -0.01289 -1.03951 D33 2.13276 -0.00025 -0.01124 -0.01703 -0.02822 2.10454 D34 0.05556 -0.00045 -0.01669 -0.01378 -0.03048 0.02508 D35 3.13105 -0.00075 -0.01970 -0.02713 -0.04684 3.08421 D36 -3.09124 -0.00025 -0.01888 -0.00891 -0.02778 -3.11901 D37 -0.01575 -0.00055 -0.02189 -0.02225 -0.04413 -0.05988 Item Value Threshold Converged? Maximum Force 0.002516 0.002500 NO RMS Force 0.000680 0.001667 YES Maximum Displacement 0.108778 0.010000 NO RMS Displacement 0.030348 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.475321 0.000000 3 O 5.784236 5.359249 0.000000 4 O 2.228715 5.702606 4.124764 0.000000 5 O 5.074151 2.224158 3.946374 4.989252 0.000000 6 O 4.803605 3.872040 2.247000 3.435941 3.381721 7 O 4.274489 5.227741 2.614147 3.350716 3.349525 8 C 2.453380 3.763045 3.804925 2.419126 2.768409 9 C 3.107206 2.441995 4.398199 3.363502 2.408878 10 C 1.357397 4.960142 4.437697 1.203760 4.282017 11 C 4.534800 1.351100 4.366386 4.640324 1.207732 12 C 4.687766 4.304525 1.333121 3.232103 3.139800 13 C 3.691474 4.280367 2.387561 2.727951 2.737344 14 H 0.971818 5.111788 6.103569 3.025772 4.741756 15 H 5.257083 0.972503 5.780466 5.593497 3.022560 16 H 5.731867 5.737913 0.983406 4.181468 4.019740 17 H 2.656746 4.078503 4.467355 3.183174 2.839880 18 H 2.907877 2.709916 5.476246 3.844312 3.112568 19 H 3.381963 2.716848 4.298559 3.214458 3.099209 6 7 8 9 10 6 O 0.000000 7 O 3.480652 0.000000 8 C 3.024894 2.396469 0.000000 9 C 2.910475 3.667463 1.542303 0.000000 10 C 3.583740 3.162688 1.537796 2.526496 0.000000 11 C 3.142377 3.900782 2.524420 1.524643 3.875231 12 C 1.208643 2.373598 2.674833 3.111771 3.369088 13 C 2.441864 1.214559 1.529310 2.600524 2.466643 14 H 5.119703 4.381765 2.424093 2.918455 1.931855 15 H 3.996123 5.693398 3.916984 2.412990 4.871758 16 H 3.004634 1.992383 3.766496 4.632402 4.424241 17 H 4.007879 2.486902 1.096325 2.169308 2.166572 18 H 3.955302 4.482924 2.177453 1.098645 2.835662 19 H 2.384780 4.143794 2.179616 1.093766 2.698409 11 12 13 14 15 11 C 0.000000 12 C 3.279856 0.000000 13 C 2.987551 1.549030 0.000000 14 H 4.211589 4.975868 3.836819 0.000000 15 H 1.924656 4.617519 4.639516 4.940695 0.000000 16 H 4.610987 1.868380 2.240489 6.004861 6.229422 17 H 2.829395 3.500882 2.094838 2.297669 4.346510 18 H 2.149978 4.190198 3.525092 2.484065 2.460969 19 H 2.143814 2.972168 2.953423 3.454608 2.432091 16 17 18 19 16 H 0.000000 17 H 4.226499 0.000000 18 H 5.658340 2.456435 0.000000 19 H 4.734150 3.074129 1.771923 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.372578 -2.224437 0.053031 2 8 0 3.030459 -1.454700 -0.387227 3 8 0 0.066630 3.009294 -0.287128 4 8 0 -2.510220 -0.170302 -0.800638 5 8 0 2.105091 -0.075540 1.092128 6 8 0 0.522302 1.237841 -1.592243 7 8 0 -0.833123 1.448067 1.606751 8 6 0 -0.537088 -0.661933 0.509788 9 6 0 0.592922 -1.357290 -0.276503 10 6 0 -1.899181 -0.966364 -0.135844 11 6 0 1.959409 -0.893293 0.215388 12 6 0 0.111318 1.704279 -0.555736 13 6 0 -0.425288 0.858842 0.626120 14 1 0 -1.808178 -2.719828 0.669853 15 1 0 2.751254 -2.043522 -1.109096 16 1 0 -0.317058 3.096684 0.614112 17 1 0 -0.534379 -1.020077 1.545961 18 1 0 0.519426 -2.446568 -0.153654 19 1 0 0.507909 -1.133923 -1.343839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8833668 0.7544359 0.5192765 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.7133846020 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.816801850 A.U. after 14 cycles Convg = 0.4284D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001269555 RMS 0.000384008 Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 1.17D-01 DXMaxT set to 9.30D-01 Eigenvalues --- 0.00385 0.00836 0.01252 0.01374 0.01770 Eigenvalues --- 0.01886 0.02406 0.02949 0.03487 0.03739 Eigenvalues --- 0.03964 0.04088 0.04514 0.04813 0.05184 Eigenvalues --- 0.05449 0.07384 0.09501 0.12740 0.15905 Eigenvalues --- 0.16006 0.16518 0.18398 0.18880 0.22328 Eigenvalues --- 0.24559 0.24891 0.24970 0.25067 0.25294 Eigenvalues --- 0.26310 0.26787 0.27546 0.32057 0.33923 Eigenvalues --- 0.34415 0.34640 0.36442 0.37240 0.37612 Eigenvalues --- 0.43338 0.71924 0.76994 0.77393 0.83564 Eigenvalues --- 0.91930 0.92843 0.93314 0.94405 0.94423 Eigenvalues --- 1.006851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.93541 0.13397 -0.04138 -0.01061 0.01482 DIIS coeff's: -0.00033 -0.06282 0.01669 0.01423 Cosine: 0.782 > 0.500 Length: 1.085 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01179072 RMS(Int)= 0.00007633 Iteration 2 RMS(Cart)= 0.00013026 RMS(Int)= 0.00002465 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002465 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56511 -0.00120 -0.00011 -0.00043 -0.00054 2.56457 R2 1.83647 -0.00031 -0.00065 0.00058 -0.00007 1.83640 R3 2.55321 -0.00127 -0.00005 -0.00058 -0.00063 2.55258 R4 1.83776 -0.00034 -0.00064 0.00049 -0.00015 1.83762 R5 2.51923 -0.00118 -0.00051 -0.00066 -0.00117 2.51807 R6 1.85837 -0.00057 -0.00037 0.00036 -0.00002 1.85835 R7 2.27478 -0.00064 -0.00013 -0.00043 -0.00056 2.27422 R8 2.28228 0.00016 -0.00040 0.00065 0.00025 2.28253 R9 2.28400 -0.00028 -0.00048 0.00022 -0.00026 2.28374 R10 2.29518 -0.00022 -0.00039 0.00015 -0.00025 2.29494 R11 2.91453 -0.00005 -0.00114 0.00215 0.00101 2.91554 R12 2.90601 -0.00059 -0.00009 -0.00143 -0.00152 2.90449 R13 2.88998 -0.00043 -0.00042 0.00028 -0.00014 2.88984 R14 2.07175 0.00001 -0.00006 0.00017 0.00011 2.07187 R15 2.88116 -0.00053 0.00001 -0.00110 -0.00110 2.88006 R16 2.07614 0.00007 -0.00003 0.00013 0.00011 2.07624 R17 2.06692 0.00003 -0.00024 0.00030 0.00005 2.06697 R18 2.92724 -0.00083 0.00091 0.00054 0.00145 2.92869 A1 1.93717 -0.00020 -0.00055 -0.00121 -0.00176 1.93541 A2 1.93378 -0.00021 -0.00067 -0.00090 -0.00157 1.93221 A3 1.85951 -0.00011 -0.00105 -0.00071 -0.00177 1.85775 A4 1.92375 0.00000 0.00036 -0.00131 -0.00090 1.92284 A5 2.01923 -0.00059 0.00007 -0.00270 -0.00266 2.01658 A6 1.91001 0.00012 0.00036 0.00072 0.00102 1.91103 A7 1.86873 0.00029 -0.00234 0.00267 0.00037 1.86910 A8 1.91168 -0.00001 0.00206 -0.00202 -0.00001 1.91167 A9 1.82635 0.00021 -0.00034 0.00277 0.00240 1.82875 A10 1.93369 -0.00075 -0.00161 -0.00175 -0.00337 1.93032 A11 1.91877 0.00027 0.00040 0.00203 0.00241 1.92118 A12 1.92674 0.00016 -0.00015 0.00120 0.00099 1.92773 A13 1.90246 0.00028 0.00161 -0.00039 0.00124 1.90370 A14 1.89900 0.00015 -0.00055 -0.00190 -0.00245 1.89655 A15 1.88220 -0.00009 0.00044 0.00082 0.00126 1.88346 A16 2.10917 -0.00007 0.00024 0.00003 0.00026 2.10942 A17 2.01969 -0.00002 0.00053 -0.00072 -0.00021 2.01948 A18 2.15383 0.00009 -0.00073 0.00085 0.00011 2.15394 A19 2.10541 -0.00005 0.00016 -0.00009 0.00006 2.10546 A20 2.02655 0.00023 -0.00022 0.00148 0.00124 2.02780 A21 2.15122 -0.00019 0.00007 -0.00141 -0.00135 2.14987 A22 2.16757 0.00002 0.00023 0.00094 0.00118 2.16874 A23 1.94866 0.00046 -0.00045 -0.00007 -0.00052 1.94814 A24 2.16695 -0.00048 0.00021 -0.00087 -0.00065 2.16630 A25 2.11682 0.00056 0.00044 0.00174 0.00211 2.11893 A26 2.05732 0.00066 -0.00011 0.00165 0.00147 2.05880 A27 2.10601 -0.00122 -0.00023 -0.00313 -0.00343 2.10258 D1 -3.05793 0.00012 0.00160 0.00548 0.00706 -3.05086 D2 0.11651 0.00000 0.00104 0.00017 0.00123 0.11774 D3 -3.07351 -0.00014 -0.00038 -0.00254 -0.00291 -3.07642 D4 0.07047 0.00007 0.00157 0.00368 0.00526 0.07573 D5 3.13209 0.00014 0.00055 0.00632 0.00688 3.13897 D6 -0.01200 0.00018 0.00010 0.00899 0.00907 -0.00293 D7 2.98755 -0.00014 -0.02011 0.00534 -0.01478 2.97276 D8 -1.19170 -0.00010 -0.01887 0.00505 -0.01384 -1.20554 D9 0.88270 0.00006 -0.01823 0.00807 -0.01016 0.87254 D10 0.86474 -0.00010 -0.01744 0.00479 -0.01263 0.85212 D11 2.96868 -0.00006 -0.01620 0.00451 -0.01169 2.95700 D12 -1.24011 0.00010 -0.01556 0.00753 -0.00800 -1.24810 D13 -1.19221 -0.00008 -0.01718 0.00247 -0.01472 -1.20693 D14 0.91172 -0.00004 -0.01594 0.00219 -0.01378 0.89795 D15 2.98612 0.00012 -0.01530 0.00521 -0.01009 2.97603 D16 1.28120 0.00029 0.00043 0.00257 0.00300 1.28421 D17 -1.82661 0.00017 -0.00012 -0.00287 -0.00300 -1.82961 D18 -2.79211 -0.00024 -0.00087 0.00017 -0.00066 -2.79277 D19 0.38327 -0.00036 -0.00143 -0.00527 -0.00667 0.37660 D20 -0.82122 0.00015 -0.00146 0.00380 0.00232 -0.81890 D21 2.35416 0.00003 -0.00201 -0.00164 -0.00369 2.35047 D22 -2.57857 0.00009 -0.00161 0.00572 0.00408 -2.57449 D23 0.64833 -0.00000 -0.00004 0.00185 0.00179 0.65012 D24 1.55263 0.00026 -0.00044 0.00719 0.00678 1.55941 D25 -1.50366 0.00017 0.00112 0.00332 0.00449 -1.49917 D26 -0.47566 0.00004 -0.00147 0.00700 0.00550 -0.47016 D27 2.75124 -0.00005 0.00010 0.00313 0.00321 2.75445 D28 3.12243 -0.00020 -0.00254 -0.01822 -0.02078 3.10165 D29 -0.01671 0.00002 -0.00054 -0.01183 -0.01238 -0.02909 D30 1.00883 -0.00024 -0.00305 -0.01938 -0.02245 0.98638 D31 -2.13031 -0.00002 -0.00105 -0.01299 -0.01405 -2.14436 D32 -1.03951 -0.00038 -0.00422 -0.01908 -0.02326 -1.06278 D33 2.10454 -0.00016 -0.00221 -0.01268 -0.01487 2.08967 D34 0.02508 -0.00016 -0.00382 -0.01209 -0.01593 0.00916 D35 3.08421 -0.00007 -0.00534 -0.00833 -0.01367 3.07054 D36 -3.11901 -0.00012 -0.00431 -0.00942 -0.01374 -3.13275 D37 -0.05988 -0.00003 -0.00583 -0.00566 -0.01148 -0.07137 Item Value Threshold Converged? Maximum Force 0.001270 0.002500 YES RMS Force 0.000384 0.001667 YES Maximum Displacement 0.066062 0.010000 NO RMS Displacement 0.011807 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.476140 0.000000 3 O 5.774724 5.356527 0.000000 4 O 2.228372 5.702982 4.109374 0.000000 5 O 5.075658 2.224012 3.912255 4.970273 0.000000 6 O 4.797770 3.858784 2.247026 3.436365 3.335398 7 O 4.278716 5.216999 2.615461 3.352731 3.323235 8 C 2.452290 3.760917 3.802632 2.418216 2.762297 9 C 3.107188 2.442158 4.393992 3.363520 2.407599 10 C 1.357113 4.958918 4.427769 1.203464 4.272603 11 C 4.536495 1.350767 4.350407 4.632001 1.207863 12 C 4.682511 4.296584 1.332504 3.226730 3.099215 13 C 3.690859 4.273800 2.387306 2.726287 2.710456 14 H 0.971779 5.112749 6.095757 3.024319 4.751030 15 H 5.256153 0.972425 5.787350 5.600860 3.021700 16 H 5.723498 5.731970 0.983398 4.166498 3.987302 17 H 2.654817 4.075659 4.470535 3.181497 2.849961 18 H 2.917835 2.702744 5.472870 3.854032 3.116404 19 H 3.376046 2.724459 4.296435 3.213181 3.092194 6 7 8 9 10 6 O 0.000000 7 O 3.481599 0.000000 8 C 3.020973 2.397690 0.000000 9 C 2.898760 3.666033 1.542838 0.000000 10 C 3.579465 3.167003 1.536992 2.525481 0.000000 11 C 3.112098 3.887219 2.521444 1.524064 3.870616 12 C 1.208505 2.375210 2.672822 3.105487 3.364074 13 C 2.442033 1.214430 1.529236 2.598740 2.466270 14 H 5.112249 4.382950 2.421464 2.918971 1.930455 15 H 3.996312 5.688808 3.916015 2.412504 4.872961 16 H 3.003465 1.991762 3.763205 4.627664 4.415138 17 H 4.005061 2.490222 1.096386 2.170571 2.165902 18 H 3.945816 4.482289 2.179730 1.098701 2.843433 19 H 2.378492 4.146121 2.180830 1.093795 2.694013 11 12 13 14 15 11 C 0.000000 12 C 3.257928 0.000000 13 C 2.974201 1.549798 0.000000 14 H 4.217481 4.970151 3.834425 0.000000 15 H 1.923300 4.620170 4.639295 4.936637 0.000000 16 H 4.595160 1.866652 2.237879 5.997451 6.231778 17 H 2.834005 3.501940 2.096674 2.293192 4.340085 18 H 2.150421 4.185512 3.524345 2.492778 2.447948 19 H 2.141522 2.970172 2.955711 3.449822 2.444573 16 17 18 19 16 H 0.000000 17 H 4.228927 0.000000 18 H 5.654369 2.455368 0.000000 19 H 4.731627 3.075092 1.772805 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.406582 -2.189137 0.050423 2 8 0 3.009563 -1.498502 -0.369700 3 8 0 0.102753 3.000144 -0.298908 4 8 0 -2.510522 -0.131590 -0.798894 5 8 0 2.093328 -0.075639 1.073283 6 8 0 0.551074 1.214890 -1.587707 7 8 0 -0.804976 1.459309 1.609623 8 6 0 -0.548239 -0.657340 0.512899 9 6 0 0.572778 -1.368560 -0.273126 10 6 0 -1.912222 -0.939248 -0.137041 11 6 0 1.942510 -0.908867 0.211936 12 6 0 0.139514 1.693414 -0.557115 13 6 0 -0.410907 0.861298 0.628842 14 1 0 -1.852006 -2.691776 0.670225 15 1 0 2.725822 -2.099178 -1.079833 16 1 0 -0.278110 3.095082 0.602758 17 1 0 -0.554203 -1.017498 1.548424 18 1 0 0.492497 -2.456615 -0.143378 19 1 0 0.488300 -1.149994 -1.341527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8880057 0.7563145 0.5208019 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.7533174424 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.816824860 A.U. after 12 cycles Convg = 0.4295D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001106757 RMS 0.000252304 Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.24D-01 RLast= 6.86D-02 DXMaxT set to 9.30D-01 Eigenvalues --- 0.00403 0.00578 0.01246 0.01436 0.01863 Eigenvalues --- 0.01877 0.02969 0.03179 0.03554 0.03754 Eigenvalues --- 0.03979 0.04119 0.04643 0.04875 0.05250 Eigenvalues --- 0.05550 0.07374 0.09572 0.12878 0.15876 Eigenvalues --- 0.16010 0.16639 0.18745 0.18934 0.23204 Eigenvalues --- 0.24307 0.24959 0.25048 0.25196 0.25265 Eigenvalues --- 0.26286 0.27045 0.27369 0.32914 0.33934 Eigenvalues --- 0.34431 0.34682 0.36180 0.37269 0.39002 Eigenvalues --- 0.44077 0.71564 0.77003 0.77379 0.82978 Eigenvalues --- 0.91939 0.92956 0.93146 0.94272 0.94572 Eigenvalues --- 1.001521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.99178 0.13189 -0.08239 -0.01435 -0.01455 DIIS coeff's: -0.03747 0.03388 -0.03952 0.02900 0.00173 Cosine: 0.877 > 0.500 Length: 1.381 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01018313 RMS(Int)= 0.00004786 Iteration 2 RMS(Cart)= 0.00006419 RMS(Int)= 0.00001559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001559 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56457 -0.00084 -0.00092 -0.00016 -0.00108 2.56349 R2 1.83640 -0.00029 -0.00084 0.00046 -0.00037 1.83602 R3 2.55258 -0.00111 -0.00091 -0.00035 -0.00126 2.55132 R4 1.83762 -0.00023 -0.00088 0.00053 -0.00035 1.83727 R5 2.51807 -0.00067 -0.00106 -0.00006 -0.00112 2.51695 R6 1.85835 -0.00044 -0.00072 0.00020 -0.00052 1.85784 R7 2.27422 0.00001 0.00046 -0.00037 0.00009 2.27431 R8 2.28253 0.00023 0.00028 0.00012 0.00040 2.28293 R9 2.28374 -0.00001 0.00030 -0.00026 0.00005 2.28379 R10 2.29494 -0.00018 0.00024 -0.00035 -0.00011 2.29483 R11 2.91554 0.00008 0.00032 -0.00014 0.00018 2.91572 R12 2.90449 -0.00017 -0.00113 0.00043 -0.00070 2.90379 R13 2.88984 -0.00005 -0.00080 0.00070 -0.00010 2.88973 R14 2.07187 -0.00003 0.00010 -0.00011 -0.00001 2.07186 R15 2.88006 0.00000 -0.00077 0.00038 -0.00039 2.87968 R16 2.07624 -0.00002 -0.00015 0.00015 -0.00000 2.07624 R17 2.06697 -0.00002 0.00009 -0.00009 -0.00000 2.06697 R18 2.92869 -0.00088 -0.00052 -0.00000 -0.00053 2.92817 A1 1.93541 0.00009 0.00157 -0.00116 0.00041 1.93582 A2 1.93221 0.00007 0.00161 -0.00118 0.00043 1.93264 A3 1.85775 0.00026 0.00190 -0.00038 0.00153 1.85928 A4 1.92284 0.00002 0.00064 -0.00078 -0.00013 1.92272 A5 2.01658 0.00016 -0.00056 -0.00039 -0.00089 2.01569 A6 1.91103 -0.00020 -0.00037 -0.00121 -0.00159 1.90944 A7 1.86910 -0.00017 0.00022 0.00171 0.00195 1.87105 A8 1.91167 0.00010 -0.00086 0.00099 0.00016 1.91183 A9 1.82875 0.00009 0.00079 -0.00016 0.00063 1.82937 A10 1.93032 0.00025 0.00077 -0.00072 0.00005 1.93037 A11 1.92118 -0.00003 0.00023 0.00005 0.00026 1.92144 A12 1.92773 -0.00025 0.00032 -0.00187 -0.00154 1.92619 A13 1.90370 -0.00017 -0.00049 0.00130 0.00083 1.90452 A14 1.89655 0.00015 -0.00083 0.00151 0.00068 1.89723 A15 1.88346 0.00004 -0.00006 -0.00020 -0.00025 1.88321 A16 2.10942 -0.00014 -0.00045 -0.00011 -0.00057 2.10885 A17 2.01948 0.00005 0.00097 -0.00126 -0.00030 2.01918 A18 2.15394 0.00009 -0.00055 0.00141 0.00084 2.15478 A19 2.10546 -0.00031 -0.00041 -0.00035 -0.00077 2.10470 A20 2.02780 0.00006 0.00073 -0.00027 0.00045 2.02824 A21 2.14987 0.00025 -0.00027 0.00065 0.00036 2.15023 A22 2.16874 -0.00035 -0.00043 -0.00068 -0.00112 2.16763 A23 1.94814 0.00031 0.00074 -0.00018 0.00056 1.94870 A24 2.16630 0.00004 -0.00031 0.00086 0.00055 2.16685 A25 2.11893 0.00000 -0.00035 0.00074 0.00036 2.11930 A26 2.05880 0.00003 -0.00016 -0.00048 -0.00067 2.05813 A27 2.10258 -0.00005 0.00040 -0.00024 0.00013 2.10271 D1 -3.05086 -0.00012 -0.00063 0.00163 0.00098 -3.04988 D2 0.11774 0.00007 0.00254 -0.00024 0.00232 0.12006 D3 -3.07642 0.00005 0.00208 0.00088 0.00296 -3.07346 D4 0.07573 -0.00008 -0.00012 -0.00234 -0.00246 0.07326 D5 3.13897 0.00013 0.00428 0.00330 0.00759 -3.13663 D6 -0.00293 0.00007 0.00379 0.00182 0.00560 0.00267 D7 2.97276 0.00014 0.00432 0.00294 0.00726 2.98002 D8 -1.20554 0.00008 0.00438 0.00413 0.00850 -1.19704 D9 0.87254 -0.00004 0.00464 0.00275 0.00739 0.87993 D10 0.85212 0.00023 0.00387 0.00157 0.00543 0.85755 D11 2.95700 0.00016 0.00393 0.00276 0.00667 2.96367 D12 -1.24810 0.00004 0.00419 0.00138 0.00556 -1.24255 D13 -1.20693 0.00015 0.00344 0.00291 0.00636 -1.20057 D14 0.89795 0.00009 0.00350 0.00410 0.00760 0.90555 D15 2.97603 -0.00004 0.00376 0.00272 0.00649 2.98252 D16 1.28421 -0.00019 -0.00141 -0.00083 -0.00221 1.28199 D17 -1.82961 0.00001 0.00190 -0.00272 -0.00081 -1.83042 D18 -2.79277 -0.00008 -0.00139 -0.00065 -0.00208 -2.79485 D19 0.37660 0.00012 0.00192 -0.00255 -0.00068 0.37592 D20 -0.81890 -0.00001 -0.00082 0.00053 -0.00026 -0.81916 D21 2.35047 0.00018 0.00249 -0.00137 0.00114 2.35161 D22 -2.57449 0.00015 0.00504 0.00642 0.01145 -2.56305 D23 0.65012 0.00037 0.00776 0.00630 0.01404 0.66416 D24 1.55941 0.00014 0.00435 0.00638 0.01071 1.57013 D25 -1.49917 0.00036 0.00708 0.00626 0.01331 -1.48586 D26 -0.47016 0.00006 0.00477 0.00456 0.00937 -0.46079 D27 2.75445 0.00028 0.00749 0.00444 0.01196 2.76641 D28 3.10165 0.00001 -0.00081 -0.00872 -0.00952 3.09213 D29 -0.02909 -0.00011 -0.00308 -0.01202 -0.01509 -0.04419 D30 0.98638 0.00000 -0.00124 -0.00916 -0.01042 0.97596 D31 -2.14436 -0.00013 -0.00352 -0.01246 -0.01599 -2.16035 D32 -1.06278 -0.00004 -0.00046 -0.01051 -0.01096 -1.07374 D33 2.08967 -0.00017 -0.00273 -0.01381 -0.01653 2.07313 D34 0.00916 0.00022 -0.00046 -0.00130 -0.00177 0.00739 D35 3.07054 0.00001 -0.00309 -0.00113 -0.00422 3.06631 D36 -3.13275 0.00017 -0.00098 -0.00278 -0.00375 -3.13650 D37 -0.07137 -0.00005 -0.00360 -0.00261 -0.00621 -0.07758 Item Value Threshold Converged? Maximum Force 0.001107 0.002500 YES RMS Force 0.000252 0.001667 YES Maximum Displacement 0.037586 0.010000 NO RMS Displacement 0.010186 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.469906 0.000000 3 O 5.769489 5.377716 0.000000 4 O 2.227546 5.708046 4.102225 0.000000 5 O 5.074509 2.223117 3.923229 4.972016 0.000000 6 O 4.788890 3.893654 2.245856 3.422236 3.355123 7 O 4.285124 5.211384 2.614834 3.363781 3.313175 8 C 2.451265 3.760262 3.802096 2.418457 2.762985 9 C 3.104975 2.441768 4.396577 3.364013 2.407821 10 C 1.356541 4.958990 4.422721 1.203513 4.272998 11 C 4.532555 1.350102 4.365127 4.635297 1.208073 12 C 4.676433 4.319078 1.331911 3.217794 3.112517 13 C 3.691590 4.276738 2.387047 2.729274 2.709464 14 H 0.971581 5.103293 6.092619 3.023692 4.749855 15 H 5.249790 0.972242 5.807982 5.607383 3.021066 16 H 5.725210 5.742466 0.983124 4.169754 3.989103 17 H 2.654060 4.068402 4.472045 3.181978 2.849736 18 H 2.911054 2.699297 5.474936 3.849491 3.121638 19 H 3.377769 2.729296 4.291255 3.214363 3.087957 6 7 8 9 10 6 O 0.000000 7 O 3.481222 0.000000 8 C 3.021617 2.397831 0.000000 9 C 2.906380 3.663139 1.542935 0.000000 10 C 3.570692 3.173991 1.536622 2.525146 0.000000 11 C 3.138170 3.881291 2.521401 1.523859 3.870741 12 C 1.208531 2.374443 2.672628 3.109490 3.357947 13 C 2.442148 1.214370 1.529181 2.598046 2.467699 14 H 5.107986 4.386467 2.420812 2.917271 1.930062 15 H 4.029985 5.685934 3.916020 2.412559 4.873950 16 H 3.003270 1.992750 3.764530 4.629071 4.417115 17 H 4.008238 2.489282 1.096381 2.169482 2.165687 18 H 3.950258 4.481414 2.180006 1.098700 2.839207 19 H 2.376220 4.141290 2.179795 1.093795 2.695432 11 12 13 14 15 11 C 0.000000 12 C 3.275181 0.000000 13 C 2.975890 1.549519 0.000000 14 H 4.211939 4.966811 3.834723 0.000000 15 H 1.922852 4.641864 4.643489 4.926453 0.000000 16 H 4.601839 1.866970 2.239346 5.998889 6.243560 17 H 2.829598 3.503866 2.097107 2.292193 4.332975 18 H 2.150850 4.188144 3.524480 2.488414 2.440785 19 H 2.141844 2.965921 2.951101 3.452442 2.453797 16 17 18 19 16 H 0.000000 17 H 4.231025 0.000000 18 H 5.656440 2.456844 0.000000 19 H 4.727335 3.073895 1.772641 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.344488 -2.249400 0.054330 2 8 0 3.047335 -1.433809 -0.373376 3 8 0 0.012365 3.004995 -0.297209 4 8 0 -2.508941 -0.193590 -0.787432 5 8 0 2.102982 -0.023581 1.062487 6 8 0 0.492446 1.237504 -1.596965 7 8 0 -0.818648 1.435293 1.621857 8 6 0 -0.526379 -0.670516 0.512921 9 6 0 0.608750 -1.350912 -0.280295 10 6 0 -1.885465 -0.986371 -0.130760 11 6 0 1.968699 -0.864647 0.205739 12 6 0 0.081971 1.700929 -0.559037 13 6 0 -0.425339 0.850603 0.632848 14 1 0 -1.774592 -2.738714 0.670577 15 1 0 2.776728 -2.042333 -1.081701 16 1 0 -0.351474 3.088636 0.612274 17 1 0 -0.516978 -1.034510 1.547074 18 1 0 0.552325 -2.441513 -0.159681 19 1 0 0.516167 -1.125367 -1.346572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8848399 0.7567424 0.5205468 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.5211518589 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.816852319 A.U. after 12 cycles Convg = 0.9677D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000852130 RMS 0.000168667 Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.06D+00 RLast= 5.07D-02 DXMaxT set to 9.30D-01 Eigenvalues --- 0.00307 0.00423 0.01249 0.01426 0.01794 Eigenvalues --- 0.01927 0.02853 0.02991 0.03738 0.03833 Eigenvalues --- 0.03953 0.04185 0.04754 0.04874 0.05489 Eigenvalues --- 0.05506 0.07431 0.09517 0.13026 0.15511 Eigenvalues --- 0.16011 0.16224 0.18746 0.18954 0.23309 Eigenvalues --- 0.24566 0.24995 0.25080 0.25236 0.25323 Eigenvalues --- 0.26373 0.26649 0.27999 0.33247 0.33936 Eigenvalues --- 0.34457 0.34770 0.35649 0.37241 0.39919 Eigenvalues --- 0.41819 0.70635 0.76994 0.77351 0.83586 Eigenvalues --- 0.91938 0.92682 0.93393 0.94461 0.94778 Eigenvalues --- 1.007451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.24217 0.00082 -0.23069 -0.03683 0.02665 DIIS coeff's: 0.00356 -0.01612 0.02364 -0.04669 0.03244 DIIS coeff's: 0.00105 Cosine: 0.781 > 0.500 Length: 0.856 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01134914 RMS(Int)= 0.00004370 Iteration 2 RMS(Cart)= 0.00006946 RMS(Int)= 0.00001258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56349 -0.00030 -0.00091 0.00006 -0.00084 2.56265 R2 1.83602 -0.00008 -0.00050 0.00024 -0.00026 1.83576 R3 2.55132 -0.00051 -0.00098 -0.00018 -0.00117 2.55015 R4 1.83727 -0.00006 -0.00051 0.00029 -0.00022 1.83705 R5 2.51695 -0.00014 -0.00099 0.00019 -0.00080 2.51615 R6 1.85784 -0.00028 -0.00049 -0.00002 -0.00051 1.85732 R7 2.27431 0.00000 0.00004 0.00005 0.00009 2.27440 R8 2.28293 -0.00002 0.00031 -0.00007 0.00025 2.28317 R9 2.28379 0.00006 0.00010 -0.00000 0.00009 2.28388 R10 2.29483 -0.00002 -0.00008 -0.00003 -0.00010 2.29472 R11 2.91572 0.00015 0.00060 0.00033 0.00093 2.91666 R12 2.90379 -0.00010 -0.00105 0.00057 -0.00048 2.90331 R13 2.88973 -0.00023 -0.00034 -0.00001 -0.00035 2.88938 R14 2.07186 -0.00001 0.00003 -0.00005 -0.00002 2.07184 R15 2.87968 -0.00001 -0.00077 0.00051 -0.00026 2.87942 R16 2.07624 -0.00004 -0.00005 -0.00008 -0.00013 2.07611 R17 2.06697 0.00004 -0.00004 0.00012 0.00008 2.06706 R18 2.92817 -0.00085 -0.00058 -0.00062 -0.00120 2.92696 A1 1.93582 0.00013 0.00048 0.00058 0.00106 1.93688 A2 1.93264 0.00008 0.00062 0.00029 0.00091 1.93355 A3 1.85928 0.00003 0.00113 -0.00003 0.00111 1.86038 A4 1.92272 0.00006 0.00009 -0.00027 -0.00015 1.92257 A5 2.01569 0.00005 -0.00042 -0.00023 -0.00060 2.01508 A6 1.90944 -0.00002 -0.00064 0.00053 -0.00012 1.90932 A7 1.87105 -0.00021 -0.00019 0.00013 -0.00003 1.87102 A8 1.91183 0.00006 -0.00039 0.00059 0.00021 1.91204 A9 1.82937 0.00006 0.00150 -0.00072 0.00077 1.83014 A10 1.93037 0.00030 -0.00055 0.00210 0.00155 1.93192 A11 1.92144 -0.00010 0.00072 -0.00080 -0.00009 1.92136 A12 1.92619 -0.00012 0.00001 -0.00182 -0.00182 1.92437 A13 1.90452 -0.00005 -0.00025 0.00174 0.00150 1.90603 A14 1.89723 -0.00009 -0.00045 -0.00061 -0.00105 1.89617 A15 1.88321 0.00005 0.00053 -0.00065 -0.00012 1.88309 A16 2.10885 0.00004 -0.00017 -0.00013 -0.00031 2.10854 A17 2.01918 0.00009 0.00044 -0.00042 0.00001 2.01919 A18 2.15478 -0.00013 -0.00027 0.00052 0.00023 2.15502 A19 2.10470 -0.00006 -0.00031 -0.00025 -0.00056 2.10414 A20 2.02824 -0.00002 0.00083 -0.00057 0.00027 2.02851 A21 2.15023 0.00008 -0.00054 0.00082 0.00029 2.15052 A22 2.16763 0.00001 -0.00017 -0.00031 -0.00047 2.16716 A23 1.94870 0.00025 0.00067 0.00005 0.00073 1.94943 A24 2.16685 -0.00026 -0.00051 0.00026 -0.00025 2.16660 A25 2.11930 0.00011 0.00034 0.00013 0.00045 2.11974 A26 2.05813 0.00040 0.00046 0.00029 0.00072 2.05885 A27 2.10271 -0.00052 -0.00086 -0.00041 -0.00130 2.10140 D1 -3.04988 -0.00010 0.00055 -0.00112 -0.00059 -3.05047 D2 0.12006 0.00001 0.00177 0.00007 0.00185 0.12191 D3 -3.07346 -0.00009 0.00079 -0.00235 -0.00156 -3.07502 D4 0.07326 -0.00006 0.00011 -0.00196 -0.00185 0.07141 D5 -3.13663 -0.00007 0.00370 -0.00044 0.00327 -3.13335 D6 0.00267 -0.00006 0.00327 -0.00065 0.00260 0.00527 D7 2.98002 -0.00009 0.00459 0.00017 0.00476 2.98479 D8 -1.19704 -0.00002 0.00441 0.00318 0.00759 -1.18946 D9 0.87993 -0.00009 0.00551 0.00075 0.00626 0.88619 D10 0.85755 0.00010 0.00499 0.00037 0.00536 0.86290 D11 2.96367 0.00017 0.00481 0.00339 0.00818 2.97185 D12 -1.24255 0.00010 0.00590 0.00095 0.00685 -1.23569 D13 -1.20057 0.00001 0.00377 0.00106 0.00485 -1.19572 D14 0.90555 0.00008 0.00360 0.00408 0.00768 0.91322 D15 2.98252 0.00001 0.00469 0.00164 0.00635 2.98887 D16 1.28199 -0.00004 -0.00088 -0.00285 -0.00371 1.27829 D17 -1.83042 0.00007 0.00041 -0.00161 -0.00119 -1.83161 D18 -2.79485 -0.00008 -0.00133 -0.00322 -0.00458 -2.79943 D19 0.37592 0.00003 -0.00004 -0.00199 -0.00206 0.37386 D20 -0.81916 -0.00009 0.00009 -0.00370 -0.00359 -0.82275 D21 2.35161 0.00002 0.00139 -0.00247 -0.00107 2.35053 D22 -2.56305 0.00001 0.00708 0.00180 0.00887 -2.55417 D23 0.66416 0.00010 0.00902 0.00174 0.01074 0.67490 D24 1.57013 0.00006 0.00730 0.00221 0.00950 1.57963 D25 -1.48586 0.00015 0.00924 0.00214 0.01137 -1.47449 D26 -0.46079 0.00006 0.00706 0.00182 0.00891 -0.45188 D27 2.76641 0.00014 0.00900 0.00175 0.01078 2.77719 D28 3.09213 -0.00008 -0.00665 -0.00955 -0.01620 3.07593 D29 -0.04419 -0.00004 -0.00736 -0.00914 -0.01650 -0.06068 D30 0.97596 -0.00012 -0.00701 -0.01103 -0.01805 0.95791 D31 -2.16035 -0.00008 -0.00773 -0.01062 -0.01835 -2.17870 D32 -1.07374 -0.00010 -0.00728 -0.01088 -0.01816 -1.09190 D33 2.07313 -0.00006 -0.00800 -0.01047 -0.01846 2.05467 D34 0.00739 0.00008 -0.00213 -0.00121 -0.00334 0.00405 D35 3.06631 -0.00002 -0.00400 -0.00115 -0.00515 3.06116 D36 -3.13650 0.00009 -0.00259 -0.00143 -0.00401 -3.14051 D37 -0.07758 -0.00000 -0.00446 -0.00137 -0.00582 -0.08340 Item Value Threshold Converged? Maximum Force 0.000852 0.002500 YES RMS Force 0.000169 0.001667 YES Maximum Displacement 0.052953 0.010000 NO RMS Displacement 0.011353 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.462354 0.000000 3 O 5.761684 5.403072 0.000000 4 O 2.226996 5.714085 4.089728 0.000000 5 O 5.076474 2.222331 3.933341 4.973657 0.000000 6 O 4.775755 3.926663 2.245238 3.406431 3.366871 7 O 4.290792 5.211158 2.615658 3.369655 3.309187 8 C 2.450682 3.760701 3.800727 2.418414 2.765995 9 C 3.102619 2.441339 4.397515 3.364703 2.407991 10 C 1.356095 4.959582 4.414670 1.203560 4.275162 11 C 4.529901 1.349483 4.379223 4.638521 1.208203 12 C 4.667861 4.343569 1.331488 3.205695 3.122478 13 C 3.691562 4.283840 2.386749 2.728763 2.711484 14 H 0.971442 5.091675 6.088945 3.023669 4.753520 15 H 5.240309 0.972126 5.834669 5.616002 3.020857 16 H 5.723688 5.760257 0.982853 4.164469 3.995440 17 H 2.655013 4.062623 4.473437 3.181795 2.854878 18 H 2.904226 2.693463 5.475187 3.845573 3.127810 19 H 3.377926 2.735492 4.283036 3.215300 3.081897 6 7 8 9 10 6 O 0.000000 7 O 3.480988 0.000000 8 C 3.019231 2.397913 0.000000 9 C 2.908280 3.661245 1.543428 0.000000 10 C 3.559121 3.178433 1.536366 2.525209 0.000000 11 C 3.156875 3.879592 2.523045 1.523721 3.871899 12 C 1.208579 2.374336 2.670917 3.110853 3.349452 13 C 2.441449 1.214315 1.528996 2.597811 2.467318 14 H 5.099343 4.391992 2.421337 2.915260 1.930240 15 H 4.065377 5.688176 3.916992 2.412978 4.875368 16 H 3.003201 1.995124 3.765273 4.630381 4.414569 17 H 4.008454 2.488571 1.096372 2.169818 2.165608 18 H 3.948678 4.481402 2.180325 1.098632 2.835506 19 H 2.368040 4.136317 2.178943 1.093839 2.696560 11 12 13 14 15 11 C 0.000000 12 C 3.289831 0.000000 13 C 2.980037 1.548883 0.000000 14 H 4.208488 4.962036 3.836088 0.000000 15 H 1.922801 4.667861 4.652396 4.910936 0.000000 16 H 4.611760 1.867150 2.240573 6.000316 6.263187 17 H 2.829073 3.504544 2.097537 2.294619 4.326025 18 H 2.151782 4.187944 3.524797 2.483020 2.429396 19 H 2.140979 2.958508 2.946227 3.453176 2.466900 16 17 18 19 16 H 0.000000 17 H 4.233837 0.000000 18 H 5.658327 2.459704 0.000000 19 H 4.720893 3.073640 1.772547 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.259689 -2.327546 0.055937 2 8 0 3.096403 -1.345028 -0.373304 3 8 0 -0.107272 3.005167 -0.299415 4 8 0 -2.502335 -0.275612 -0.774847 5 8 0 2.113448 0.051751 1.048512 6 8 0 0.424987 1.256680 -1.603481 7 8 0 -0.849153 1.405506 1.632518 8 6 0 -0.498159 -0.686703 0.514729 9 6 0 0.656721 -1.325452 -0.285534 10 6 0 -1.847991 -1.048029 -0.123877 11 6 0 2.002458 -0.799895 0.198726 12 6 0 0.009355 1.704816 -0.560846 13 6 0 -0.449144 0.836602 0.637077 14 1 0 -1.670775 -2.799641 0.667497 15 1 0 2.844234 -1.967649 -1.076000 16 1 0 -0.460132 3.077040 0.615093 17 1 0 -0.471327 -1.052759 1.547839 18 1 0 0.634017 -2.418152 -0.173806 19 1 0 0.553422 -1.094210 -1.349649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8827202 0.7570637 0.5201995 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.3772135396 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.816865532 A.U. after 12 cycles Convg = 0.8579D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000623525 RMS 0.000118342 Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 5.53D-02 DXMaxT set to 9.30D-01 Eigenvalues --- 0.00246 0.00414 0.01267 0.01445 0.01754 Eigenvalues --- 0.01952 0.02811 0.02991 0.03738 0.03931 Eigenvalues --- 0.03995 0.04251 0.04775 0.04876 0.05501 Eigenvalues --- 0.05617 0.07586 0.09529 0.13116 0.15879 Eigenvalues --- 0.16015 0.16429 0.18730 0.18884 0.23223 Eigenvalues --- 0.24591 0.24996 0.25145 0.25221 0.25322 Eigenvalues --- 0.26489 0.27062 0.27987 0.33445 0.33941 Eigenvalues --- 0.34455 0.34842 0.35571 0.37340 0.40324 Eigenvalues --- 0.41008 0.72625 0.77004 0.77436 0.85092 Eigenvalues --- 0.91990 0.92751 0.93587 0.94572 0.95326 Eigenvalues --- 1.015911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.35906 -0.31549 0.03572 -0.13929 -0.01423 DIIS coeff's: 0.05140 0.00869 0.03159 -0.00844 -0.03210 DIIS coeff's: 0.02305 0.00005 Cosine: 0.747 > 0.500 Length: 0.939 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00801593 RMS(Int)= 0.00002220 Iteration 2 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56265 0.00004 -0.00036 0.00008 -0.00028 2.56237 R2 1.83576 0.00006 0.00002 0.00002 0.00004 1.83580 R3 2.55015 0.00006 -0.00051 0.00007 -0.00043 2.54972 R4 1.83705 0.00003 0.00007 -0.00005 0.00002 1.83708 R5 2.51615 0.00027 -0.00019 0.00022 0.00004 2.51618 R6 1.85732 -0.00010 -0.00013 -0.00014 -0.00026 1.85706 R7 2.27440 0.00001 -0.00023 0.00022 -0.00001 2.27439 R8 2.28317 -0.00017 0.00010 -0.00013 -0.00003 2.28315 R9 2.28388 0.00007 -0.00005 0.00012 0.00007 2.28395 R10 2.29472 0.00007 -0.00029 0.00024 -0.00005 2.29467 R11 2.91666 -0.00011 0.00075 -0.00061 0.00015 2.91680 R12 2.90331 0.00001 -0.00013 0.00021 0.00008 2.90339 R13 2.88938 -0.00014 0.00024 -0.00014 0.00010 2.88948 R14 2.07184 0.00001 -0.00009 0.00010 0.00001 2.07185 R15 2.87942 -0.00012 -0.00020 -0.00016 -0.00036 2.87906 R16 2.07611 -0.00003 -0.00002 -0.00010 -0.00013 2.07599 R17 2.06706 0.00005 -0.00017 0.00025 0.00008 2.06714 R18 2.92696 -0.00062 -0.00102 -0.00057 -0.00159 2.92537 A1 1.93688 -0.00001 -0.00004 0.00011 0.00007 1.93695 A2 1.93355 -0.00001 0.00006 0.00017 0.00022 1.93377 A3 1.86038 -0.00012 0.00025 -0.00048 -0.00023 1.86015 A4 1.92257 0.00002 -0.00021 0.00002 -0.00015 1.92241 A5 2.01508 -0.00002 0.00089 -0.00037 0.00055 2.01563 A6 1.90932 0.00006 -0.00043 0.00074 0.00030 1.90961 A7 1.87102 -0.00008 -0.00113 0.00016 -0.00095 1.87006 A8 1.91204 0.00003 0.00003 -0.00000 0.00002 1.91206 A9 1.83014 -0.00000 0.00083 -0.00058 0.00023 1.83037 A10 1.93192 -0.00008 -0.00008 0.00028 0.00020 1.93211 A11 1.92136 0.00001 0.00019 0.00002 0.00021 1.92156 A12 1.92437 0.00002 -0.00069 -0.00031 -0.00101 1.92336 A13 1.90603 0.00010 0.00004 0.00122 0.00127 1.90730 A14 1.89617 -0.00004 -0.00005 -0.00096 -0.00101 1.89516 A15 1.88309 -0.00000 0.00062 -0.00026 0.00036 1.88345 A16 2.10854 0.00009 0.00014 -0.00011 0.00003 2.10857 A17 2.01919 0.00008 -0.00004 0.00030 0.00026 2.01945 A18 2.15502 -0.00017 -0.00013 -0.00010 -0.00022 2.15480 A19 2.10414 0.00015 -0.00004 0.00024 0.00021 2.10435 A20 2.02851 -0.00008 0.00029 -0.00040 -0.00011 2.02841 A21 2.15052 -0.00007 -0.00027 0.00017 -0.00009 2.15043 A22 2.16716 0.00011 -0.00002 -0.00007 -0.00009 2.16707 A23 1.94943 0.00011 0.00042 -0.00007 0.00035 1.94978 A24 2.16660 -0.00022 -0.00041 0.00014 -0.00027 2.16633 A25 2.11974 0.00008 0.00033 -0.00038 -0.00005 2.11969 A26 2.05885 0.00029 0.00073 0.00014 0.00086 2.05971 A27 2.10140 -0.00037 -0.00106 0.00012 -0.00094 2.10047 D1 -3.05047 -0.00004 -0.00064 0.00045 -0.00019 -3.05066 D2 0.12191 -0.00008 -0.00023 -0.00270 -0.00293 0.11897 D3 -3.07502 -0.00005 -0.00070 -0.00086 -0.00156 -3.07658 D4 0.07141 -0.00012 -0.00153 -0.00291 -0.00444 0.06697 D5 -3.13335 -0.00012 -0.00143 -0.00079 -0.00221 -3.13557 D6 0.00527 -0.00012 -0.00197 -0.00011 -0.00209 0.00318 D7 2.98479 -0.00014 0.00144 0.00128 0.00273 2.98752 D8 -1.18946 -0.00006 0.00158 0.00301 0.00459 -1.18487 D9 0.88619 -0.00005 0.00202 0.00250 0.00453 0.89072 D10 0.86290 -0.00003 0.00240 0.00132 0.00372 0.86662 D11 2.97185 0.00004 0.00254 0.00305 0.00558 2.97742 D12 -1.23569 0.00006 0.00297 0.00254 0.00552 -1.23018 D13 -1.19572 -0.00006 0.00109 0.00176 0.00285 -1.19287 D14 0.91322 0.00002 0.00123 0.00349 0.00471 0.91793 D15 2.98887 0.00003 0.00166 0.00298 0.00465 2.99352 D16 1.27829 0.00004 -0.00142 -0.00175 -0.00316 1.27513 D17 -1.83161 0.00000 -0.00100 -0.00499 -0.00598 -1.83759 D18 -2.79943 -0.00003 -0.00113 -0.00208 -0.00323 -2.80266 D19 0.37386 -0.00007 -0.00070 -0.00533 -0.00605 0.36781 D20 -0.82275 -0.00006 -0.00078 -0.00268 -0.00345 -0.82620 D21 2.35053 -0.00010 -0.00035 -0.00592 -0.00627 2.34426 D22 -2.55417 -0.00004 0.00371 0.00012 0.00381 -2.55036 D23 0.67490 -0.00005 0.00383 0.00173 0.00553 0.68043 D24 1.57963 0.00001 0.00415 0.00021 0.00437 1.58400 D25 -1.47449 -0.00000 0.00426 0.00183 0.00610 -1.46839 D26 -0.45188 0.00002 0.00424 0.00042 0.00467 -0.44721 D27 2.77719 0.00001 0.00436 0.00203 0.00639 2.78358 D28 3.07593 -0.00000 -0.00622 -0.00398 -0.01021 3.06572 D29 -0.06068 -0.00008 -0.00707 -0.00609 -0.01317 -0.07385 D30 0.95791 -0.00003 -0.00643 -0.00498 -0.01142 0.94649 D31 -2.17870 -0.00010 -0.00728 -0.00709 -0.01438 -2.19309 D32 -1.09190 -0.00006 -0.00719 -0.00481 -0.01199 -1.10389 D33 2.05467 -0.00013 -0.00804 -0.00692 -0.01495 2.03972 D34 0.00405 0.00002 0.00004 0.00019 0.00023 0.00427 D35 3.06116 0.00002 -0.00008 -0.00140 -0.00148 3.05968 D36 -3.14051 0.00003 -0.00051 0.00086 0.00035 -3.14016 D37 -0.08340 0.00003 -0.00063 -0.00072 -0.00135 -0.08475 Item Value Threshold Converged? Maximum Force 0.000624 0.002500 YES RMS Force 0.000118 0.001667 YES Maximum Displacement 0.040293 0.010000 NO RMS Displacement 0.008017 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.457360 0.000000 3 O 5.757045 5.418646 0.000000 4 O 2.226882 5.719574 4.081309 0.000000 5 O 5.077470 2.222246 3.936067 4.972860 0.000000 6 O 4.766372 3.948024 2.245236 3.397040 3.371698 7 O 4.293294 5.212106 2.616192 3.368120 3.307019 8 C 2.450800 3.760165 3.799897 2.418308 2.766472 9 C 3.100965 2.440905 4.398623 3.367032 2.407750 10 C 1.355949 4.959573 4.409720 1.203554 4.275172 11 C 4.527950 1.349254 4.387589 4.641272 1.208189 12 C 4.662120 4.358915 1.331506 3.197669 3.125589 13 C 3.691470 4.288555 2.386326 2.726141 2.711285 14 H 0.971464 5.081267 6.086626 3.023622 4.755046 15 H 5.233013 0.972138 5.852847 5.624128 3.020899 16 H 5.721140 5.772077 0.982715 4.156812 3.997693 17 H 2.656463 4.058435 4.473832 3.180284 2.857890 18 H 2.899951 2.689837 5.475779 3.845367 3.132321 19 H 3.378024 2.739105 4.278387 3.219379 3.076500 6 7 8 9 10 6 O 0.000000 7 O 3.480662 0.000000 8 C 3.017054 2.397903 0.000000 9 C 2.909786 3.660838 1.543505 0.000000 10 C 3.550698 3.179591 1.536409 2.525174 0.000000 11 C 3.168924 3.879492 2.523126 1.523533 3.872063 12 C 1.208616 2.374163 2.669513 3.112104 3.343598 13 C 2.440541 1.214289 1.529049 2.598371 2.466526 14 H 5.091335 4.396081 2.421430 2.911083 1.930173 15 H 4.090094 5.690494 3.916431 2.412568 4.875603 16 H 3.002987 1.995893 3.764886 4.631382 4.411064 17 H 4.007984 2.487894 1.096376 2.170108 2.165664 18 H 3.947911 4.481994 2.180493 1.098564 2.833346 19 H 2.363000 4.133534 2.178304 1.093881 2.697495 11 12 13 14 15 11 C 0.000000 12 C 3.298777 0.000000 13 C 2.982789 1.548040 0.000000 14 H 4.203910 4.957994 3.837176 0.000000 15 H 1.922750 4.685624 4.658571 4.895855 0.000000 16 H 4.618289 1.866909 2.240323 6.000422 6.277059 17 H 2.828088 3.504396 2.097760 2.297696 4.320114 18 H 2.152503 4.188117 3.525627 2.476071 2.420638 19 H 2.140099 2.954151 2.943546 3.450475 2.475623 16 17 18 19 16 H 0.000000 17 H 4.234455 0.000000 18 H 5.659474 2.461818 0.000000 19 H 4.716739 3.073617 1.772757 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.199946 -2.379545 0.055393 2 8 0 3.128975 -1.282598 -0.371325 3 8 0 -0.187020 3.002364 -0.300621 4 8 0 -2.497081 -0.330231 -0.763770 5 8 0 2.117205 0.105756 1.038345 6 8 0 0.379818 1.267014 -1.607655 7 8 0 -0.873103 1.384579 1.637553 8 6 0 -0.477959 -0.697436 0.515495 9 6 0 0.689608 -1.308002 -0.288498 10 6 0 -1.820487 -1.089692 -0.120357 11 6 0 2.024119 -0.754734 0.195366 12 6 0 -0.039135 1.705182 -0.562075 13 6 0 -0.465809 0.826574 0.638935 14 1 0 -1.596166 -2.840267 0.661138 15 1 0 2.890017 -1.916822 -1.068256 16 1 0 -0.536446 3.065662 0.615688 17 1 0 -0.440124 -1.063718 1.548184 18 1 0 0.690189 -2.401393 -0.182009 19 1 0 0.579728 -1.073515 -1.351286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8818913 0.7574018 0.5199495 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.3550146062 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.816868806 A.U. after 12 cycles Convg = 0.7755D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000333484 RMS 0.000110459 Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.08D-01 RLast= 3.90D-02 DXMaxT set to 9.30D-01 Eigenvalues --- 0.00174 0.00414 0.01231 0.01423 0.01536 Eigenvalues --- 0.02455 0.02798 0.03025 0.03688 0.03871 Eigenvalues --- 0.03988 0.04304 0.04725 0.05008 0.05452 Eigenvalues --- 0.05634 0.07560 0.09544 0.13144 0.15934 Eigenvalues --- 0.16015 0.16432 0.18735 0.19511 0.23751 Eigenvalues --- 0.24672 0.24909 0.25131 0.25222 0.25435 Eigenvalues --- 0.26353 0.26931 0.28802 0.33547 0.33955 Eigenvalues --- 0.34450 0.34857 0.37071 0.37218 0.40145 Eigenvalues --- 0.41297 0.73264 0.77022 0.77364 0.85683 Eigenvalues --- 0.91780 0.93091 0.93808 0.94555 0.95159 Eigenvalues --- 1.022871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.12719 0.44203 -0.77885 0.23527 -0.06448 DIIS coeff's: -0.01325 0.04002 -0.00516 0.03506 -0.01308 DIIS coeff's: -0.01816 0.01412 -0.00071 Cosine: 0.778 > 0.500 Length: 0.831 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00815452 RMS(Int)= 0.00003421 Iteration 2 RMS(Cart)= 0.00004730 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56237 0.00012 -0.00027 0.00006 -0.00021 2.56216 R2 1.83580 0.00005 0.00006 -0.00003 0.00003 1.83583 R3 2.54972 0.00030 -0.00044 0.00019 -0.00024 2.54948 R4 1.83708 -0.00000 0.00010 -0.00013 -0.00003 1.83704 R5 2.51618 0.00033 -0.00005 0.00026 0.00021 2.51639 R6 1.85706 0.00001 -0.00015 -0.00007 -0.00022 1.85684 R7 2.27439 0.00006 -0.00013 0.00018 0.00004 2.27443 R8 2.28315 -0.00013 0.00004 -0.00009 -0.00004 2.28310 R9 2.28395 0.00006 0.00001 0.00010 0.00010 2.28405 R10 2.29467 0.00011 -0.00019 0.00020 0.00001 2.29468 R11 2.91680 -0.00015 0.00068 -0.00071 -0.00003 2.91677 R12 2.90339 0.00006 -0.00001 0.00022 0.00020 2.90360 R13 2.88948 -0.00017 0.00003 0.00001 0.00004 2.88953 R14 2.07185 0.00002 -0.00007 0.00011 0.00004 2.07189 R15 2.87906 -0.00004 -0.00015 -0.00015 -0.00030 2.87876 R16 2.07599 -0.00001 -0.00007 -0.00005 -0.00013 2.07586 R17 2.06714 0.00006 -0.00006 0.00019 0.00013 2.06726 R18 2.92537 -0.00033 -0.00124 -0.00052 -0.00176 2.92361 A1 1.93695 -0.00003 0.00027 -0.00039 -0.00012 1.93683 A2 1.93377 -0.00002 0.00030 -0.00022 0.00007 1.93384 A3 1.86015 -0.00005 0.00019 -0.00038 -0.00019 1.85996 A4 1.92241 0.00010 -0.00020 0.00058 0.00042 1.92283 A5 2.01563 -0.00026 0.00047 -0.00050 -0.00002 2.01561 A6 1.90961 0.00012 0.00016 0.00037 0.00052 1.91013 A7 1.87006 0.00009 -0.00114 0.00053 -0.00060 1.86947 A8 1.91206 -0.00007 0.00014 -0.00067 -0.00054 1.91152 A9 1.83037 0.00002 0.00056 -0.00039 0.00014 1.83052 A10 1.93211 -0.00015 0.00048 -0.00052 -0.00005 1.93206 A11 1.92156 0.00003 0.00005 0.00049 0.00053 1.92209 A12 1.92336 0.00005 -0.00095 -0.00003 -0.00100 1.92235 A13 1.90730 0.00014 0.00065 0.00107 0.00173 1.90903 A14 1.89516 -0.00005 -0.00061 -0.00097 -0.00158 1.89358 A15 1.88345 -0.00002 0.00041 -0.00003 0.00038 1.88383 A16 2.10857 0.00005 0.00013 -0.00023 -0.00008 2.10849 A17 2.01945 0.00002 0.00003 0.00023 0.00027 2.01972 A18 2.15480 -0.00007 -0.00019 -0.00004 -0.00023 2.15457 A19 2.10435 0.00009 0.00006 0.00003 0.00009 2.10444 A20 2.02841 -0.00000 0.00009 0.00003 0.00012 2.02853 A21 2.15043 -0.00009 -0.00015 -0.00006 -0.00021 2.15022 A22 2.16707 0.00011 0.00005 -0.00010 -0.00004 2.16703 A23 1.94978 0.00009 0.00051 -0.00010 0.00041 1.95019 A24 2.16633 -0.00020 -0.00056 0.00019 -0.00037 2.16596 A25 2.11969 0.00011 0.00031 -0.00031 0.00000 2.11969 A26 2.05971 0.00019 0.00100 -0.00009 0.00092 2.06062 A27 2.10047 -0.00029 -0.00126 0.00029 -0.00098 2.09949 D1 -3.05066 -0.00009 -0.00089 -0.00259 -0.00348 -3.05414 D2 0.11897 -0.00004 -0.00073 -0.00113 -0.00186 0.11711 D3 -3.07658 -0.00006 -0.00141 -0.00201 -0.00343 -3.08001 D4 0.06697 -0.00009 -0.00220 -0.00246 -0.00467 0.06231 D5 -3.13557 -0.00005 -0.00210 0.00002 -0.00208 -3.13765 D6 0.00318 -0.00008 -0.00245 -0.00009 -0.00255 0.00064 D7 2.98752 -0.00013 -0.00208 0.00082 -0.00126 2.98626 D8 -1.18487 -0.00003 -0.00092 0.00215 0.00122 -1.18364 D9 0.89072 -0.00001 -0.00100 0.00239 0.00140 0.89211 D10 0.86662 -0.00014 -0.00081 0.00003 -0.00078 0.86584 D11 2.97742 -0.00004 0.00035 0.00135 0.00170 2.97912 D12 -1.23018 -0.00002 0.00028 0.00160 0.00187 -1.22831 D13 -1.19287 -0.00009 -0.00192 0.00059 -0.00134 -1.19420 D14 0.91793 0.00001 -0.00076 0.00191 0.00115 0.91908 D15 2.99352 0.00003 -0.00084 0.00216 0.00132 2.99484 D16 1.27513 0.00005 -0.00176 -0.00573 -0.00749 1.26764 D17 -1.83759 0.00010 -0.00160 -0.00423 -0.00582 -1.84342 D18 -2.80266 -0.00015 -0.00202 -0.00562 -0.00764 -2.81030 D19 0.36781 -0.00010 -0.00186 -0.00412 -0.00598 0.36183 D20 -0.82620 -0.00011 -0.00192 -0.00613 -0.00805 -0.83425 D21 2.34426 -0.00006 -0.00176 -0.00463 -0.00639 2.33788 D22 -2.55036 -0.00002 0.00269 -0.00002 0.00266 -2.54771 D23 0.68043 -0.00011 0.00192 0.00147 0.00337 0.68380 D24 1.58400 -0.00004 0.00341 -0.00084 0.00259 1.58658 D25 -1.46839 -0.00013 0.00264 0.00064 0.00330 -1.46509 D26 -0.44721 -0.00001 0.00353 -0.00013 0.00340 -0.44381 D27 2.78358 -0.00010 0.00276 0.00136 0.00412 2.78770 D28 3.06572 -0.00001 -0.00751 -0.00449 -0.01201 3.05371 D29 -0.07385 -0.00003 -0.00833 -0.00495 -0.01329 -0.08714 D30 0.94649 -0.00004 -0.00830 -0.00547 -0.01377 0.93271 D31 -2.19309 -0.00007 -0.00912 -0.00593 -0.01505 -2.20814 D32 -1.10389 -0.00007 -0.00882 -0.00548 -0.01430 -1.11819 D33 2.03972 -0.00009 -0.00964 -0.00595 -0.01557 2.02415 D34 0.00427 -0.00001 -0.00052 0.00128 0.00076 0.00503 D35 3.05968 0.00007 0.00020 -0.00017 0.00003 3.05971 D36 -3.14016 -0.00004 -0.00088 0.00117 0.00030 -3.13986 D37 -0.08475 0.00004 -0.00016 -0.00028 -0.00044 -0.08519 Item Value Threshold Converged? Maximum Force 0.000333 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.042935 0.010000 NO RMS Displacement 0.008154 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.451616 0.000000 3 O 5.754533 5.426753 0.000000 4 O 2.226752 5.724843 4.076579 0.000000 5 O 5.079271 2.222169 3.925767 4.969208 0.000000 6 O 4.757140 3.961051 2.245355 3.391977 3.363547 7 O 4.297556 5.211519 2.616819 3.365955 3.301782 8 C 2.451007 3.759481 3.799121 2.418281 2.766562 9 C 3.097573 2.440753 4.398128 3.369805 2.407451 10 C 1.355838 4.960086 4.406955 1.203577 4.274362 11 C 4.525784 1.349125 4.387569 4.642648 1.208166 12 C 4.657407 4.367752 1.331616 3.192944 3.116728 13 C 3.692376 4.290857 2.385946 2.724078 2.705842 14 H 0.971481 5.069262 6.085670 3.023579 4.758789 15 H 5.223733 0.972122 5.867290 5.633357 3.020902 16 H 5.721105 5.778162 0.982600 4.151656 3.989516 17 H 2.659097 4.055170 4.473898 3.178468 2.864062 18 H 2.895770 2.686091 5.475176 3.847898 3.137214 19 H 3.373209 2.743515 4.275037 3.223200 3.070447 6 7 8 9 10 6 O 0.000000 7 O 3.480299 0.000000 8 C 3.014591 2.397931 0.000000 9 C 2.908964 3.660253 1.543490 0.000000 10 C 3.544712 3.180332 1.536517 2.525617 0.000000 11 C 3.171107 3.877572 2.522938 1.523374 3.872116 12 C 1.208670 2.373976 2.667977 3.111671 3.339659 13 C 2.439503 1.214294 1.529072 2.598366 2.466087 14 H 5.081762 4.402918 2.421486 2.903744 1.930010 15 H 4.110607 5.692108 3.915734 2.412406 4.876783 16 H 3.002911 1.996842 3.764682 4.631302 4.409139 17 H 4.006759 2.487431 1.096398 2.170493 2.165380 18 H 3.945950 4.482076 2.180818 1.098497 2.833654 19 H 2.358807 4.131807 2.177612 1.093950 2.697727 11 12 13 14 15 11 C 0.000000 12 C 3.299653 0.000000 13 C 2.982236 1.547109 0.000000 14 H 4.199251 4.954032 3.839384 0.000000 15 H 1.922671 4.700257 4.663694 4.876643 0.000000 16 H 4.618379 1.866789 2.240224 6.002901 6.288116 17 H 2.829006 3.503758 2.097907 2.302783 4.313937 18 H 2.153580 4.187253 3.525946 2.466180 2.410949 19 H 2.138843 2.950976 2.941886 3.441372 2.486006 16 17 18 19 16 H 0.000000 17 H 4.235012 0.000000 18 H 5.659644 2.463120 0.000000 19 H 4.713992 3.073511 1.773004 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.171784 -2.402378 0.052787 2 8 0 3.142414 -1.260024 -0.364874 3 8 0 -0.219847 2.999219 -0.304063 4 8 0 -2.496632 -0.352310 -0.753512 5 8 0 2.117435 0.138643 1.024795 6 8 0 0.358031 1.266928 -1.610526 7 8 0 -0.880882 1.376978 1.639930 8 6 0 -0.469149 -0.701629 0.517459 9 6 0 0.703214 -1.300924 -0.288006 10 6 0 -1.809058 -1.106910 -0.116003 11 6 0 2.032596 -0.733144 0.192657 12 6 0 -0.060479 1.702941 -0.563805 13 6 0 -0.472113 0.822528 0.639929 14 1 0 -1.559080 -2.859757 0.652098 15 1 0 2.909692 -1.907063 -1.052044 16 1 0 -0.567527 3.060557 0.612921 17 1 0 -0.426789 -1.067011 1.550313 18 1 0 0.714391 -2.394295 -0.182599 19 1 0 0.589363 -1.066047 -1.350360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8822063 0.7582189 0.5199306 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.5358529123 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.816872760 A.U. after 12 cycles Convg = 0.3061D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000411314 RMS 0.000089216 Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.69D-01 RLast= 4.04D-02 DXMaxT set to 9.30D-01 Eigenvalues --- 0.00170 0.00427 0.00994 0.01348 0.01562 Eigenvalues --- 0.02513 0.03006 0.03131 0.03587 0.03803 Eigenvalues --- 0.04004 0.04309 0.04724 0.04917 0.05345 Eigenvalues --- 0.05625 0.07377 0.09648 0.12954 0.16004 Eigenvalues --- 0.16022 0.16424 0.18820 0.19355 0.23957 Eigenvalues --- 0.24563 0.24930 0.25188 0.25226 0.25596 Eigenvalues --- 0.26534 0.26821 0.28645 0.33596 0.33956 Eigenvalues --- 0.34452 0.34866 0.36746 0.37785 0.41189 Eigenvalues --- 0.43991 0.71693 0.77001 0.77413 0.83632 Eigenvalues --- 0.91678 0.93240 0.93270 0.94446 0.94854 Eigenvalues --- 1.008121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.52189 -0.15621 -0.64486 0.21866 0.09100 DIIS coeff's: -0.03743 0.01288 -0.00092 -0.00910 0.00377 DIIS coeff's: -0.00144 0.00717 -0.00539 Cosine: 0.958 > 0.500 Length: 1.191 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00692219 RMS(Int)= 0.00002789 Iteration 2 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56216 0.00020 -0.00010 0.00017 0.00007 2.56223 R2 1.83583 0.00003 0.00003 -0.00001 0.00002 1.83585 R3 2.54948 0.00041 -0.00006 0.00032 0.00026 2.54974 R4 1.83704 -0.00000 -0.00003 -0.00003 -0.00006 1.83698 R5 2.51639 0.00029 0.00026 0.00020 0.00046 2.51684 R6 1.85684 0.00011 -0.00018 0.00016 -0.00002 1.85682 R7 2.27443 0.00004 0.00002 0.00002 0.00005 2.27448 R8 2.28310 -0.00005 -0.00010 0.00005 -0.00006 2.28305 R9 2.28405 0.00002 0.00008 0.00001 0.00009 2.28414 R10 2.29468 0.00012 0.00009 0.00005 0.00014 2.29482 R11 2.91677 -0.00011 -0.00036 0.00025 -0.00012 2.91666 R12 2.90360 0.00005 0.00018 0.00005 0.00023 2.90383 R13 2.88953 -0.00008 -0.00006 0.00000 -0.00006 2.88947 R14 2.07189 0.00003 0.00005 0.00009 0.00014 2.07203 R15 2.87876 0.00005 -0.00030 0.00035 0.00005 2.87881 R16 2.07586 0.00000 -0.00007 -0.00001 -0.00007 2.07578 R17 2.06726 0.00005 0.00013 0.00007 0.00020 2.06747 R18 2.92361 0.00003 -0.00139 0.00009 -0.00130 2.92231 A1 1.93683 -0.00001 -0.00024 0.00014 -0.00010 1.93673 A2 1.93384 -0.00002 -0.00008 -0.00006 -0.00014 1.93370 A3 1.85996 -0.00001 -0.00043 0.00021 -0.00022 1.85974 A4 1.92283 0.00010 0.00015 0.00091 0.00106 1.92389 A5 2.01561 -0.00026 -0.00028 -0.00064 -0.00093 2.01468 A6 1.91013 0.00009 0.00065 0.00011 0.00076 1.91090 A7 1.86947 0.00012 -0.00026 0.00004 -0.00022 1.86925 A8 1.91152 -0.00009 -0.00020 -0.00061 -0.00081 1.91071 A9 1.83052 0.00002 -0.00009 0.00013 0.00004 1.83055 A10 1.93206 -0.00014 -0.00042 0.00016 -0.00026 1.93180 A11 1.92209 0.00006 0.00043 0.00054 0.00097 1.92306 A12 1.92235 0.00006 -0.00043 0.00006 -0.00036 1.92199 A13 1.90903 0.00007 0.00119 -0.00020 0.00099 1.91002 A14 1.89358 -0.00001 -0.00098 -0.00039 -0.00138 1.89220 A15 1.88383 -0.00004 0.00022 -0.00020 0.00003 1.88386 A16 2.10849 0.00003 -0.00000 0.00004 0.00004 2.10853 A17 2.01972 -0.00003 0.00024 -0.00009 0.00015 2.01986 A18 2.15457 0.00001 -0.00020 0.00008 -0.00012 2.15445 A19 2.10444 0.00002 0.00029 -0.00048 -0.00019 2.10424 A20 2.02853 0.00003 -0.00007 0.00047 0.00039 2.02892 A21 2.15022 -0.00005 -0.00020 0.00001 -0.00020 2.15002 A22 2.16703 0.00005 0.00003 -0.00005 -0.00002 2.16701 A23 1.95019 0.00003 0.00035 0.00008 0.00043 1.95062 A24 2.16596 -0.00008 -0.00038 -0.00003 -0.00041 2.16556 A25 2.11969 0.00008 -0.00004 0.00022 0.00018 2.11987 A26 2.06062 0.00002 0.00073 -0.00013 0.00060 2.06123 A27 2.09949 -0.00009 -0.00065 -0.00016 -0.00081 2.09868 D1 -3.05414 0.00002 -0.00151 0.00013 -0.00137 -3.05551 D2 0.11711 -0.00006 -0.00286 -0.00093 -0.00379 0.11332 D3 -3.08001 -0.00003 -0.00211 -0.00118 -0.00330 -3.08330 D4 0.06231 -0.00007 -0.00348 -0.00167 -0.00515 0.05716 D5 -3.13765 -0.00001 -0.00263 0.00054 -0.00208 -3.13973 D6 0.00064 -0.00000 -0.00257 0.00108 -0.00149 -0.00085 D7 2.98626 -0.00006 -0.00403 0.00001 -0.00401 2.98225 D8 -1.18364 -0.00002 -0.00253 0.00023 -0.00230 -1.18594 D9 0.89211 0.00001 -0.00225 0.00036 -0.00189 0.89023 D10 0.86584 -0.00011 -0.00359 -0.00029 -0.00388 0.86196 D11 2.97912 -0.00007 -0.00209 -0.00007 -0.00216 2.97696 D12 -1.22831 -0.00005 -0.00181 0.00006 -0.00175 -1.23006 D13 -1.19420 -0.00004 -0.00376 -0.00011 -0.00387 -1.19807 D14 0.91908 -0.00000 -0.00226 0.00011 -0.00216 0.91692 D15 2.99484 0.00003 -0.00198 0.00024 -0.00174 2.99309 D16 1.26764 0.00010 -0.00327 -0.00260 -0.00588 1.26176 D17 -1.84342 0.00002 -0.00468 -0.00370 -0.00837 -1.85179 D18 -2.81030 -0.00007 -0.00372 -0.00279 -0.00651 -2.81681 D19 0.36183 -0.00015 -0.00513 -0.00388 -0.00900 0.35283 D20 -0.83425 -0.00002 -0.00405 -0.00292 -0.00697 -0.84122 D21 2.33788 -0.00010 -0.00545 -0.00401 -0.00947 2.32841 D22 -2.54771 -0.00000 -0.00009 0.00028 0.00019 -2.54752 D23 0.68380 -0.00007 -0.00080 0.00133 0.00054 0.68434 D24 1.58658 -0.00005 0.00011 -0.00050 -0.00039 1.58620 D25 -1.46509 -0.00012 -0.00059 0.00056 -0.00003 -1.46513 D26 -0.44381 -0.00002 0.00050 0.00012 0.00062 -0.44319 D27 2.78770 -0.00009 -0.00020 0.00118 0.00097 2.78867 D28 3.05371 0.00002 -0.00501 -0.00262 -0.00762 3.04609 D29 -0.08714 -0.00003 -0.00641 -0.00312 -0.00953 -0.09666 D30 0.93271 -0.00002 -0.00606 -0.00326 -0.00932 0.92340 D31 -2.20814 -0.00006 -0.00746 -0.00376 -0.01122 -2.21936 D32 -1.11819 -0.00000 -0.00643 -0.00269 -0.00912 -1.12730 D33 2.02415 -0.00005 -0.00783 -0.00319 -0.01102 2.01313 D34 0.00503 -0.00001 0.00121 0.00193 0.00315 0.00818 D35 3.05971 0.00006 0.00186 0.00093 0.00279 3.06250 D36 -3.13986 -0.00000 0.00128 0.00247 0.00375 -3.13611 D37 -0.08519 0.00007 0.00192 0.00147 0.00339 -0.08180 Item Value Threshold Converged? Maximum Force 0.000411 0.002500 YES RMS Force 0.000089 0.001667 YES Maximum Displacement 0.033368 0.010000 NO RMS Displacement 0.006925 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.449838 0.000000 3 O 5.755153 5.422989 0.000000 4 O 2.226834 5.730514 4.077151 0.000000 5 O 5.081773 2.222145 3.906566 4.965019 0.000000 6 O 4.750507 3.963103 2.245600 3.392141 3.349681 7 O 4.300593 5.209678 2.617458 3.360874 3.295804 8 C 2.451258 3.759254 3.798775 2.418336 2.766442 9 C 3.095709 2.441184 4.395576 3.374241 2.407325 10 C 1.355876 4.961417 4.407480 1.203603 4.273280 11 C 4.525580 1.349265 4.379247 4.644238 1.208136 12 C 4.655207 4.366583 1.331857 3.192930 3.100732 13 C 3.693394 4.289700 2.385896 2.722074 2.697617 14 H 0.971490 5.062224 6.086438 3.023646 4.763491 15 H 5.219124 0.972088 5.871018 5.643439 3.020870 16 H 5.723809 5.774080 0.982587 4.150696 3.972774 17 H 2.661111 4.054682 4.473754 3.175839 2.870867 18 H 2.895820 2.683994 5.473119 3.854549 3.140727 19 H 3.368521 2.746595 4.273091 3.229346 3.066069 6 7 8 9 10 6 O 0.000000 7 O 3.480004 0.000000 8 C 3.012361 2.398082 0.000000 9 C 2.906280 3.659650 1.543428 0.000000 10 C 3.540996 3.180157 1.536641 2.526599 0.000000 11 C 3.166165 3.874772 2.522681 1.523399 3.872348 12 C 1.208717 2.373842 2.666733 3.109279 3.338337 13 C 2.438660 1.214367 1.529041 2.597520 2.465963 14 H 5.073389 4.409168 2.421454 2.897416 1.929985 15 H 4.120384 5.692349 3.915430 2.412731 4.878970 16 H 3.003009 1.997724 3.764882 4.629348 4.410310 17 H 4.005386 2.487560 1.096469 2.171052 2.164947 18 H 3.943196 4.482018 2.181439 1.098458 2.836690 19 H 2.355859 4.131505 2.177372 1.094057 2.697862 11 12 13 14 15 11 C 0.000000 12 C 3.293199 0.000000 13 C 2.978821 1.546422 0.000000 14 H 4.196921 4.951339 3.841510 0.000000 15 H 1.922679 4.705645 4.665501 4.863058 0.000000 16 H 4.611018 1.866843 2.240405 6.006950 6.290164 17 H 2.831239 3.502921 2.097959 2.307393 4.310442 18 H 2.154300 4.185243 3.525649 2.459274 2.404189 19 H 2.137922 2.949098 2.941443 3.431529 2.493626 16 17 18 19 16 H 0.000000 17 H 4.235321 0.000000 18 H 5.658312 2.463887 0.000000 19 H 4.712644 3.073747 1.773077 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.187375 -2.388428 0.049072 2 8 0 3.133965 -1.284305 -0.357118 3 8 0 -0.192656 2.998208 -0.307343 4 8 0 -2.503566 -0.332154 -0.745002 5 8 0 2.115551 0.136963 1.014290 6 8 0 0.364676 1.257716 -1.612251 7 8 0 -0.870486 1.384362 1.638713 8 6 0 -0.474635 -0.698899 0.518837 9 6 0 0.693939 -1.306970 -0.285436 10 6 0 -1.817855 -1.094141 -0.114259 11 6 0 2.026421 -0.743961 0.192327 12 6 0 -0.047132 1.699705 -0.565323 13 6 0 -0.465697 0.825343 0.639548 14 1 0 -1.574194 -2.852758 0.642535 15 1 0 2.898206 -1.940014 -1.034922 16 1 0 -0.539571 3.064329 0.609584 17 1 0 -0.436210 -1.063470 1.552208 18 1 0 0.699492 -2.400163 -0.178160 19 1 0 0.581151 -1.073277 -1.348275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8837553 0.7588372 0.5200854 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.8109592994 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -758.816877962 A.U. after 12 cycles Convg = 0.3079D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000300440 RMS 0.000065004 Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.96D+00 RLast= 3.35D-02 DXMaxT set to 9.30D-01 Eigenvalues --- 0.00146 0.00419 0.00781 0.01430 0.01575 Eigenvalues --- 0.02406 0.03006 0.03318 0.03667 0.03844 Eigenvalues --- 0.04017 0.04404 0.04794 0.04870 0.05497 Eigenvalues --- 0.05641 0.07309 0.09679 0.12891 0.16014 Eigenvalues --- 0.16090 0.16503 0.19002 0.19349 0.23690 Eigenvalues --- 0.24559 0.24927 0.25165 0.25206 0.25595 Eigenvalues --- 0.26594 0.26774 0.28356 0.33550 0.33948 Eigenvalues --- 0.34449 0.34878 0.36296 0.37616 0.41061 Eigenvalues --- 0.51290 0.68193 0.76999 0.77500 0.82128 Eigenvalues --- 0.91923 0.92610 0.93415 0.94507 0.95336 Eigenvalues --- 1.001501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.25651 -0.03454 -0.28711 -0.09674 0.30010 DIIS coeff's: -0.18362 0.01253 0.03485 -0.00535 0.01069 DIIS coeff's: -0.00393 -0.00471 0.00131 Cosine: 0.956 > 0.500 Length: 1.163 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00430068 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56223 0.00017 0.00016 0.00015 0.00031 2.56255 R2 1.83585 0.00002 0.00009 -0.00001 0.00009 1.83594 R3 2.54974 0.00026 0.00023 0.00023 0.00046 2.55020 R4 1.83698 0.00003 0.00007 0.00001 0.00008 1.83706 R5 2.51684 0.00007 0.00033 0.00003 0.00036 2.51721 R6 1.85682 0.00011 0.00009 0.00008 0.00017 1.85699 R7 2.27448 -0.00004 0.00002 -0.00009 -0.00007 2.27441 R8 2.28305 0.00004 -0.00005 0.00002 -0.00003 2.28302 R9 2.28414 -0.00002 0.00001 -0.00002 -0.00002 2.28413 R10 2.29482 0.00002 0.00001 0.00006 0.00006 2.29488 R11 2.91666 -0.00002 -0.00032 0.00021 -0.00011 2.91655 R12 2.90383 -0.00000 0.00032 -0.00017 0.00015 2.90398 R13 2.88947 0.00010 0.00017 0.00005 0.00022 2.88969 R14 2.07203 0.00001 0.00003 0.00004 0.00007 2.07210 R15 2.87881 0.00004 0.00012 0.00003 0.00015 2.87896 R16 2.07578 0.00003 -0.00001 0.00003 0.00002 2.07581 R17 2.06747 -0.00001 0.00001 0.00005 0.00006 2.06753 R18 2.92231 0.00030 -0.00037 0.00036 -0.00002 2.92230 A1 1.93673 0.00001 -0.00017 0.00020 0.00002 1.93675 A2 1.93370 -0.00000 -0.00013 0.00007 -0.00006 1.93364 A3 1.85974 -0.00001 -0.00006 -0.00028 -0.00034 1.85940 A4 1.92389 0.00006 0.00046 0.00046 0.00092 1.92481 A5 2.01468 -0.00000 0.00015 -0.00028 -0.00012 2.01456 A6 1.91090 -0.00003 -0.00009 0.00014 0.00005 1.91095 A7 1.86925 -0.00001 -0.00010 -0.00010 -0.00020 1.86904 A8 1.91071 -0.00003 -0.00026 -0.00036 -0.00062 1.91009 A9 1.83055 0.00001 -0.00022 0.00009 -0.00013 1.83042 A10 1.93180 -0.00003 -0.00028 0.00019 -0.00009 1.93171 A11 1.92306 0.00003 0.00022 0.00024 0.00045 1.92351 A12 1.92199 0.00003 -0.00021 0.00045 0.00024 1.92223 A13 1.91002 -0.00002 0.00042 -0.00039 0.00003 1.91004 A14 1.89220 0.00001 -0.00019 -0.00028 -0.00047 1.89173 A15 1.88386 -0.00002 0.00005 -0.00022 -0.00017 1.88369 A16 2.10853 0.00000 -0.00000 0.00000 0.00000 2.10853 A17 2.01986 -0.00006 0.00001 -0.00017 -0.00016 2.01971 A18 2.15445 0.00006 0.00001 0.00016 0.00017 2.15461 A19 2.10424 -0.00000 -0.00002 -0.00002 -0.00004 2.10421 A20 2.02892 -0.00001 0.00000 0.00001 0.00002 2.02893 A21 2.15002 0.00001 0.00000 0.00001 0.00002 2.15005 A22 2.16701 -0.00003 -0.00011 0.00005 -0.00006 2.16695 A23 1.95062 -0.00008 0.00003 -0.00012 -0.00009 1.95053 A24 2.16556 0.00011 0.00008 0.00007 0.00015 2.16571 A25 2.11987 -0.00004 -0.00018 0.00016 -0.00002 2.11986 A26 2.06123 -0.00015 -0.00007 0.00001 -0.00005 2.06117 A27 2.09868 0.00019 0.00020 -0.00008 0.00012 2.09880 D1 -3.05551 -0.00000 -0.00103 -0.00016 -0.00118 -3.05670 D2 0.11332 -0.00000 -0.00151 -0.00003 -0.00154 0.11179 D3 -3.08330 -0.00002 -0.00152 -0.00054 -0.00206 -3.08537 D4 0.05716 -0.00002 -0.00177 -0.00108 -0.00285 0.05431 D5 -3.13973 0.00000 -0.00117 -0.00043 -0.00160 -3.14133 D6 -0.00085 0.00003 -0.00130 0.00096 -0.00035 -0.00120 D7 2.98225 0.00003 0.00045 -0.00057 -0.00012 2.98213 D8 -1.18594 0.00000 0.00094 -0.00078 0.00016 -1.18579 D9 0.89023 0.00002 0.00100 -0.00063 0.00038 0.89060 D10 0.86196 0.00000 0.00012 -0.00059 -0.00048 0.86148 D11 2.97696 -0.00003 0.00060 -0.00081 -0.00021 2.97675 D12 -1.23006 -0.00002 0.00067 -0.00065 0.00002 -1.23004 D13 -1.19807 0.00002 0.00037 -0.00063 -0.00027 -1.19834 D14 0.91692 -0.00001 0.00085 -0.00085 0.00001 0.91693 D15 2.99309 -0.00000 0.00092 -0.00069 0.00023 2.99332 D16 1.26176 -0.00004 -0.00279 -0.00257 -0.00536 1.25639 D17 -1.85179 -0.00004 -0.00328 -0.00244 -0.00572 -1.85751 D18 -2.81681 -0.00001 -0.00237 -0.00268 -0.00506 -2.82186 D19 0.35283 -0.00001 -0.00286 -0.00255 -0.00541 0.34741 D20 -0.84122 -0.00002 -0.00281 -0.00280 -0.00562 -0.84684 D21 2.32841 -0.00002 -0.00330 -0.00267 -0.00597 2.32244 D22 -2.54752 0.00005 0.00038 0.00225 0.00263 -2.54489 D23 0.68434 0.00005 0.00083 0.00114 0.00198 0.68631 D24 1.58620 -0.00001 -0.00024 0.00191 0.00167 1.58787 D25 -1.46513 -0.00002 0.00021 0.00081 0.00102 -1.46411 D26 -0.44319 0.00002 0.00021 0.00232 0.00253 -0.44066 D27 2.78867 0.00001 0.00066 0.00122 0.00188 2.79054 D28 3.04609 -0.00001 -0.00211 -0.00135 -0.00346 3.04263 D29 -0.09666 0.00000 -0.00236 -0.00191 -0.00427 -0.10093 D30 0.92340 -0.00001 -0.00248 -0.00151 -0.00399 0.91941 D31 -2.21936 -0.00000 -0.00273 -0.00207 -0.00480 -2.22415 D32 -1.12730 0.00002 -0.00267 -0.00086 -0.00353 -1.13083 D33 2.01313 0.00003 -0.00292 -0.00142 -0.00434 2.00879 D34 0.00818 0.00003 0.00213 0.00021 0.00234 0.01052 D35 3.06250 0.00004 0.00169 0.00128 0.00297 3.06547 D36 -3.13611 0.00006 0.00200 0.00159 0.00359 -3.13252 D37 -0.08180 0.00007 0.00156 0.00267 0.00422 -0.07758 Item Value Threshold Converged? Maximum Force 0.000300 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.017081 0.010000 NO RMS Displacement 0.004301 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.447440 0.000000 3 O 5.756329 5.424361 0.000000 4 O 2.226948 5.735082 4.078603 0.000000 5 O 5.082190 2.222324 3.901393 4.964888 0.000000 6 O 4.746093 3.972617 2.245730 3.390314 3.352203 7 O 4.303697 5.208354 2.617386 3.359364 3.292508 8 C 2.451342 3.759282 3.799152 2.418483 2.766609 9 C 3.093758 2.441469 4.395716 3.377516 2.407399 10 C 1.356041 4.962549 4.408510 1.203565 4.273369 11 C 4.524310 1.349509 4.378181 4.646688 1.208121 12 C 4.654166 4.370306 1.332049 3.192811 3.098750 13 C 3.694269 4.290318 2.385968 2.721092 2.695653 14 H 0.971536 5.055828 6.087604 3.023820 4.763862 15 H 5.215092 0.972128 5.875416 5.649950 3.021070 16 H 5.726383 5.772918 0.982677 4.151987 3.965984 17 H 2.662547 4.053806 4.473754 3.174158 2.872763 18 H 2.893892 2.682778 5.473409 3.858154 3.142088 19 H 3.365950 2.747906 4.273637 3.234896 3.064488 6 7 8 9 10 6 O 0.000000 7 O 3.480044 0.000000 8 C 3.012579 2.398204 0.000000 9 C 2.908997 3.659048 1.543371 0.000000 10 C 3.538328 3.180917 1.536722 2.527430 0.000000 11 C 3.171951 3.872874 2.522620 1.523481 3.872933 12 C 1.208709 2.373824 2.666917 3.110092 3.337767 13 C 2.438743 1.214399 1.529156 2.597467 2.465935 14 H 5.068870 4.413884 2.421413 2.892355 1.930181 15 H 4.132207 5.692003 3.915294 2.412907 4.880388 16 H 3.003024 1.997308 3.764897 4.628545 4.411813 17 H 4.006452 2.487075 1.096507 2.171070 2.164592 18 H 3.945410 4.481781 2.181730 1.098471 2.837966 19 H 2.357434 4.131485 2.177519 1.094090 2.699311 11 12 13 14 15 11 C 0.000000 12 C 3.294412 0.000000 13 C 2.978372 1.546413 0.000000 14 H 4.193388 4.950300 3.843105 0.000000 15 H 1.922886 4.711625 4.667147 4.853177 0.000000 16 H 4.608122 1.866848 2.240146 6.009858 6.291743 17 H 2.831339 3.503268 2.097984 2.310604 4.308284 18 H 2.154400 4.186031 3.525868 2.452799 2.400751 19 H 2.137669 2.949704 2.941557 3.425270 2.496905 16 17 18 19 16 H 0.000000 17 H 4.234587 0.000000 18 H 5.657765 2.464317 0.000000 19 H 4.712649 3.073929 1.773004 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.179527 -2.394644 0.047303 2 8 0 3.137423 -1.280084 -0.355687 3 8 0 -0.197212 2.997948 -0.307236 4 8 0 -2.506586 -0.336262 -0.737165 5 8 0 2.115957 0.145437 1.009311 6 8 0 0.353430 1.258118 -1.616085 7 8 0 -0.869345 1.382866 1.639675 8 6 0 -0.472319 -0.700002 0.519223 9 6 0 0.697100 -1.305777 -0.285445 10 6 0 -1.815785 -1.098024 -0.111802 11 6 0 2.028569 -0.739161 0.191140 12 6 0 -0.052814 1.699418 -0.566705 13 6 0 -0.466426 0.824413 0.639398 14 1 0 -1.561951 -2.859236 0.636061 15 1 0 2.902945 -1.940468 -1.029441 16 1 0 -0.540630 3.063152 0.611169 17 1 0 -0.432506 -1.064002 1.552783 18 1 0 0.705579 -2.398946 -0.177982 19 1 0 0.583492 -1.072740 -1.348374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8834896 0.7589848 0.5199296 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.7696261636 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -758.816878891 A.U. after 9 cycles Convg = 0.9243D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000238028 RMS 0.000039118 Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 9.30D-01 Eigenvalues --- 0.00142 0.00406 0.00589 0.01471 0.01675 Eigenvalues --- 0.02501 0.03246 0.03274 0.03775 0.03821 Eigenvalues --- 0.04051 0.04341 0.04758 0.04843 0.05540 Eigenvalues --- 0.05638 0.07369 0.09558 0.13022 0.16014 Eigenvalues --- 0.16055 0.16508 0.18645 0.19488 0.23544 Eigenvalues --- 0.24693 0.25073 0.25151 0.25216 0.25865 Eigenvalues --- 0.26450 0.27541 0.28302 0.33755 0.33947 Eigenvalues --- 0.34445 0.34932 0.35765 0.37375 0.41481 Eigenvalues --- 0.44279 0.69427 0.77014 0.77512 0.82353 Eigenvalues --- 0.91908 0.92592 0.93670 0.94525 0.95008 Eigenvalues --- 1.006131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.14592 0.32631 -0.63638 -0.05416 0.23082 DIIS coeff's: 0.07164 -0.11153 0.01430 0.01204 -0.00113 DIIS coeff's: 0.00713 -0.00459 -0.00037 Cosine: 0.940 > 0.500 Length: 0.995 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00289628 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56255 0.00007 0.00023 0.00004 0.00027 2.56282 R2 1.83594 -0.00003 0.00006 -0.00006 -0.00000 1.83594 R3 2.55020 0.00008 0.00035 0.00003 0.00038 2.55058 R4 1.83706 -0.00001 0.00004 -0.00002 0.00002 1.83708 R5 2.51721 -0.00007 0.00028 -0.00014 0.00013 2.51734 R6 1.85699 0.00005 0.00017 -0.00001 0.00015 1.85715 R7 2.27441 -0.00004 -0.00000 -0.00010 -0.00010 2.27431 R8 2.28302 0.00002 -0.00001 0.00000 -0.00001 2.28301 R9 2.28413 -0.00002 -0.00001 -0.00002 -0.00003 2.28409 R10 2.29488 -0.00004 0.00004 -0.00006 -0.00002 2.29487 R11 2.91655 -0.00001 -0.00012 0.00001 -0.00010 2.91644 R12 2.90398 -0.00002 0.00018 -0.00020 -0.00002 2.90396 R13 2.88969 0.00001 0.00009 0.00002 0.00011 2.88980 R14 2.07210 -0.00000 0.00005 -0.00003 0.00003 2.07212 R15 2.87896 0.00002 0.00027 -0.00015 0.00012 2.87908 R16 2.07581 0.00001 0.00002 0.00004 0.00006 2.07587 R17 2.06753 -0.00000 0.00004 -0.00002 0.00002 2.06755 R18 2.92230 0.00024 0.00012 0.00033 0.00045 2.92275 A1 1.93675 -0.00000 -0.00006 0.00007 0.00001 1.93676 A2 1.93364 0.00000 -0.00016 0.00012 -0.00004 1.93361 A3 1.85940 0.00003 -0.00002 -0.00007 -0.00010 1.85931 A4 1.92481 0.00001 0.00062 0.00002 0.00064 1.92545 A5 2.01456 -0.00007 -0.00032 -0.00003 -0.00035 2.01421 A6 1.91095 0.00001 0.00000 0.00001 0.00001 1.91096 A7 1.86904 0.00006 0.00009 0.00007 0.00016 1.86921 A8 1.91009 -0.00003 -0.00035 -0.00021 -0.00056 1.90953 A9 1.83042 0.00001 -0.00011 0.00014 0.00003 1.83045 A10 1.93171 0.00004 -0.00012 0.00033 0.00021 1.93192 A11 1.92351 0.00000 0.00030 -0.00001 0.00029 1.92381 A12 1.92223 -0.00002 0.00012 0.00000 0.00012 1.92235 A13 1.91004 -0.00003 -0.00008 -0.00023 -0.00031 1.90973 A14 1.89173 0.00000 -0.00007 -0.00002 -0.00009 1.89164 A15 1.88369 -0.00000 -0.00015 -0.00009 -0.00024 1.88345 A16 2.10853 -0.00003 0.00002 -0.00010 -0.00008 2.10846 A17 2.01971 -0.00003 -0.00012 -0.00006 -0.00018 2.01953 A18 2.15461 0.00006 0.00011 0.00017 0.00028 2.15489 A19 2.10421 -0.00002 -0.00020 0.00010 -0.00010 2.10411 A20 2.02893 -0.00001 0.00014 -0.00021 -0.00006 2.02887 A21 2.15005 0.00003 0.00005 0.00011 0.00016 2.15020 A22 2.16695 0.00004 -0.00005 0.00018 0.00013 2.16708 A23 1.95053 -0.00003 -0.00003 -0.00013 -0.00015 1.95038 A24 2.16571 -0.00001 0.00008 -0.00006 0.00002 2.16573 A25 2.11986 0.00006 0.00002 0.00023 0.00025 2.12011 A26 2.06117 -0.00003 -0.00018 0.00003 -0.00014 2.06103 A27 2.09880 -0.00003 0.00013 -0.00027 -0.00014 2.09866 D1 -3.05670 0.00002 -0.00032 0.00036 0.00005 -3.05665 D2 0.11179 0.00000 -0.00091 0.00006 -0.00086 0.11093 D3 -3.08537 -0.00000 -0.00101 -0.00031 -0.00132 -3.08669 D4 0.05431 0.00000 -0.00117 -0.00021 -0.00139 0.05292 D5 -3.14133 0.00004 -0.00026 0.00043 0.00017 -3.14116 D6 -0.00120 0.00000 0.00011 -0.00056 -0.00045 -0.00165 D7 2.98213 0.00003 0.00029 -0.00025 0.00004 2.98217 D8 -1.18579 0.00002 0.00031 -0.00033 -0.00002 -1.18581 D9 0.89060 0.00001 0.00038 -0.00044 -0.00006 0.89055 D10 0.86148 -0.00001 -0.00009 -0.00034 -0.00042 0.86106 D11 2.97675 -0.00002 -0.00007 -0.00041 -0.00048 2.97627 D12 -1.23004 -0.00003 0.00000 -0.00052 -0.00052 -1.23056 D13 -1.19834 0.00001 0.00026 -0.00050 -0.00024 -1.19859 D14 0.91693 -0.00000 0.00027 -0.00058 -0.00030 0.91663 D15 2.99332 -0.00001 0.00035 -0.00069 -0.00034 2.99298 D16 1.25639 0.00000 -0.00211 -0.00233 -0.00445 1.25195 D17 -1.85751 -0.00002 -0.00272 -0.00265 -0.00537 -1.86289 D18 -2.82186 -0.00003 -0.00205 -0.00231 -0.00436 -2.82622 D19 0.34741 -0.00005 -0.00266 -0.00263 -0.00528 0.34213 D20 -0.84684 -0.00000 -0.00229 -0.00222 -0.00450 -0.85134 D21 2.32244 -0.00002 -0.00290 -0.00253 -0.00543 2.31701 D22 -2.54489 -0.00000 0.00001 0.00051 0.00052 -2.54437 D23 0.68631 0.00000 0.00026 0.00062 0.00088 0.68719 D24 1.58787 -0.00002 -0.00065 0.00045 -0.00020 1.58767 D25 -1.46411 -0.00001 -0.00040 0.00056 0.00017 -1.46394 D26 -0.44066 -0.00002 -0.00025 0.00060 0.00035 -0.44031 D27 2.79054 -0.00001 0.00000 0.00071 0.00071 2.79126 D28 3.04263 0.00001 -0.00060 -0.00049 -0.00109 3.04154 D29 -0.10093 0.00002 -0.00077 -0.00039 -0.00116 -0.10209 D30 0.91941 -0.00000 -0.00085 -0.00054 -0.00138 0.91803 D31 -2.22415 0.00000 -0.00102 -0.00044 -0.00146 -2.22561 D32 -1.13083 0.00001 -0.00058 -0.00029 -0.00087 -1.13170 D33 2.00879 0.00002 -0.00075 -0.00020 -0.00095 2.00785 D34 0.01052 0.00004 0.00192 0.00124 0.00316 0.01368 D35 3.06547 0.00003 0.00169 0.00114 0.00283 3.06830 D36 -3.13252 -0.00001 0.00229 0.00025 0.00254 -3.12999 D37 -0.07758 -0.00001 0.00205 0.00016 0.00221 -0.07537 Item Value Threshold Converged? Maximum Force 0.000238 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.013606 0.010000 NO RMS Displacement 0.002896 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.445364 0.000000 3 O 5.757887 5.422953 0.000000 4 O 2.226983 5.738644 4.081166 0.000000 5 O 5.082312 2.222437 3.898003 4.966017 0.000000 6 O 4.743335 3.975883 2.245856 3.391633 3.353833 7 O 4.306076 5.208129 2.617330 3.357184 3.291847 8 C 2.451314 3.759522 3.799386 2.418607 2.767158 9 C 3.091896 2.441643 4.394968 3.380358 2.407554 10 C 1.356185 4.963250 4.410022 1.203513 4.273911 11 C 4.523089 1.349710 4.376141 4.649067 1.208116 12 C 4.653785 4.371080 1.332119 3.194133 3.098156 13 C 3.695143 4.290408 2.386106 2.720642 2.695139 14 H 0.971535 5.051010 6.088784 3.023855 4.763476 15 H 5.211866 0.972140 5.875430 5.654490 3.021198 16 H 5.729176 5.770380 0.982759 4.154016 3.961474 17 H 2.663525 4.053883 4.473808 3.172582 2.873962 18 H 2.892000 2.682107 5.472898 3.861252 3.142416 19 H 3.363245 2.748320 4.273437 3.239550 3.064268 6 7 8 9 10 6 O 0.000000 7 O 3.480138 0.000000 8 C 3.012619 2.398417 0.000000 9 C 2.909685 3.658794 1.543316 0.000000 10 C 3.537356 3.181184 1.536711 2.527935 0.000000 11 C 3.174051 3.872343 2.522808 1.523545 3.873435 12 C 1.208690 2.373933 2.667070 3.109979 3.337941 13 C 2.438958 1.214390 1.529216 2.597183 2.466123 14 H 5.065440 4.417689 2.421289 2.888140 1.930315 15 H 4.136215 5.692003 3.915309 2.412995 4.881074 16 H 3.003119 1.997039 3.764997 4.627370 4.413703 17 H 4.006936 2.487354 1.096520 2.171040 2.164183 18 H 3.945894 4.481845 2.181919 1.098502 2.838846 19 H 2.357708 4.131491 2.177563 1.094098 2.700075 11 12 13 14 15 11 C 0.000000 12 C 3.294394 0.000000 13 C 2.978015 1.546654 0.000000 14 H 4.190401 4.949626 3.844404 0.000000 15 H 1.923050 4.713228 4.667551 4.846170 0.000000 16 H 4.605146 1.866903 2.240065 6.012613 6.290580 17 H 2.831683 3.503604 2.098070 2.312926 4.307643 18 H 2.154249 4.186024 3.525827 2.447403 2.399174 19 H 2.137662 2.949651 2.941545 3.419809 2.497981 16 17 18 19 16 H 0.000000 17 H 4.234309 0.000000 18 H 5.656908 2.464457 0.000000 19 H 4.712254 3.073957 1.772883 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.179618 -2.394028 0.045103 2 8 0 3.136325 -1.283736 -0.354890 3 8 0 -0.191171 2.998082 -0.307746 4 8 0 -2.510511 -0.333161 -0.731296 5 8 0 2.116355 0.145193 1.007845 6 8 0 0.351082 1.256720 -1.618276 7 8 0 -0.867157 1.384692 1.639158 8 6 0 -0.473108 -0.699417 0.519506 9 6 0 0.695791 -1.306395 -0.284905 10 6 0 -1.817361 -1.096412 -0.110461 11 6 0 2.027891 -0.740576 0.191065 12 6 0 -0.051707 1.699108 -0.568044 13 6 0 -0.465407 0.825099 0.639060 14 1 0 -1.560103 -2.860143 0.630610 15 1 0 2.901095 -1.945756 -1.026792 16 1 0 -0.532567 3.063987 0.611450 17 1 0 -0.433609 -1.063078 1.553211 18 1 0 0.703837 -2.399554 -0.176990 19 1 0 0.582306 -1.074003 -1.347997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8834497 0.7590028 0.5198078 207 basis functions, 388 primitive gaussians, 207 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.7353267375 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -758.816879739 A.U. after 9 cycles Convg = 0.4908D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000148180 RMS 0.000030420 Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 1.39D-02 DXMaxT set to 9.30D-01 Eigenvalues --- 0.00138 0.00364 0.00533 0.01477 0.01661 Eigenvalues --- 0.02573 0.03265 0.03375 0.03721 0.04020 Eigenvalues --- 0.04248 0.04460 0.04703 0.04838 0.05391 Eigenvalues --- 0.05630 0.07413 0.09528 0.12973 0.16014 Eigenvalues --- 0.16044 0.16679 0.18610 0.19593 0.23458 Eigenvalues --- 0.24685 0.24803 0.25152 0.25222 0.25679 Eigenvalues --- 0.26046 0.27434 0.28691 0.33699 0.33937 Eigenvalues --- 0.34417 0.34933 0.35609 0.36845 0.39125 Eigenvalues --- 0.46705 0.72432 0.77006 0.77375 0.83951 Eigenvalues --- 0.91421 0.92896 0.94176 0.94526 0.95115 Eigenvalues --- 1.020691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.19776 -0.09196 -0.15856 -0.02069 -0.01607 DIIS coeff's: 0.08829 -0.02245 0.04417 -0.01773 -0.00697 DIIS coeff's: 0.00673 -0.00335 0.00082 Cosine: 0.987 > 0.500 Length: 1.055 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00147907 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56282 -0.00001 0.00013 -0.00001 0.00011 2.56293 R2 1.83594 -0.00004 0.00000 -0.00005 -0.00005 1.83589 R3 2.55058 -0.00007 0.00017 -0.00007 0.00010 2.55068 R4 1.83708 -0.00002 0.00001 -0.00004 -0.00002 1.83706 R5 2.51734 -0.00015 0.00002 -0.00015 -0.00013 2.51721 R6 1.85715 -0.00002 0.00010 -0.00004 0.00005 1.85720 R7 2.27431 -0.00001 -0.00004 0.00001 -0.00003 2.27428 R8 2.28301 -0.00000 0.00000 -0.00001 -0.00001 2.28300 R9 2.28409 -0.00000 -0.00003 0.00002 -0.00002 2.28408 R10 2.29487 -0.00007 0.00000 -0.00008 -0.00008 2.29479 R11 2.91644 0.00001 -0.00003 0.00001 -0.00001 2.91643 R12 2.90396 -0.00002 -0.00004 -0.00005 -0.00009 2.90387 R13 2.88980 -0.00002 0.00001 -0.00003 -0.00002 2.88978 R14 2.07212 0.00000 0.00001 0.00000 0.00001 2.07213 R15 2.87908 -0.00003 0.00008 -0.00010 -0.00002 2.87906 R16 2.07587 0.00000 0.00003 0.00001 0.00004 2.07591 R17 2.06755 -0.00000 -0.00000 -0.00002 -0.00002 2.06752 R18 2.92275 0.00013 0.00045 0.00014 0.00059 2.92334 A1 1.93676 -0.00000 -0.00002 0.00002 0.00001 1.93677 A2 1.93361 0.00000 -0.00005 0.00003 -0.00002 1.93359 A3 1.85931 0.00002 -0.00003 0.00011 0.00009 1.85939 A4 1.92545 -0.00001 0.00014 0.00002 0.00017 1.92561 A5 2.01421 -0.00004 -0.00018 -0.00001 -0.00019 2.01401 A6 1.91096 0.00002 -0.00001 -0.00006 -0.00007 1.91089 A7 1.86921 0.00004 0.00012 0.00019 0.00031 1.86952 A8 1.90953 -0.00002 -0.00012 -0.00013 -0.00024 1.90929 A9 1.83045 0.00001 0.00004 -0.00003 0.00001 1.83046 A10 1.93192 0.00002 -0.00003 0.00016 0.00013 1.93204 A11 1.92381 -0.00000 0.00004 -0.00000 0.00004 1.92385 A12 1.92235 -0.00002 0.00029 -0.00024 0.00005 1.92240 A13 1.90973 -0.00001 -0.00038 0.00003 -0.00036 1.90937 A14 1.89164 0.00001 0.00018 0.00005 0.00023 1.89186 A15 1.88345 0.00001 -0.00009 0.00000 -0.00009 1.88336 A16 2.10846 -0.00003 -0.00001 -0.00006 -0.00007 2.10838 A17 2.01953 -0.00001 -0.00010 -0.00001 -0.00011 2.01941 A18 2.15489 0.00003 0.00011 0.00008 0.00019 2.15508 A19 2.10411 -0.00001 -0.00002 -0.00001 -0.00003 2.10408 A20 2.02887 -0.00000 -0.00001 -0.00005 -0.00006 2.02881 A21 2.15020 0.00001 0.00003 0.00006 0.00009 2.15029 A22 2.16708 0.00003 0.00010 0.00005 0.00015 2.16723 A23 1.95038 0.00001 -0.00010 0.00001 -0.00010 1.95028 A24 2.16573 -0.00003 0.00001 -0.00006 -0.00005 2.16568 A25 2.12011 0.00004 0.00009 0.00015 0.00024 2.12035 A26 2.06103 0.00002 -0.00010 -0.00001 -0.00011 2.06092 A27 2.09866 -0.00007 0.00005 -0.00015 -0.00009 2.09857 D1 -3.05665 0.00002 0.00024 0.00031 0.00055 -3.05610 D2 0.11093 0.00002 0.00031 0.00021 0.00052 0.11145 D3 -3.08669 0.00002 0.00022 0.00005 0.00028 -3.08641 D4 0.05292 0.00001 0.00039 0.00001 0.00040 0.05332 D5 -3.14116 -0.00001 0.00032 -0.00075 -0.00043 3.14159 D6 -0.00165 0.00000 0.00030 -0.00002 0.00028 -0.00137 D7 2.98217 0.00002 -0.00014 0.00009 -0.00005 2.98212 D8 -1.18581 0.00001 -0.00061 0.00022 -0.00039 -1.18620 D9 0.89055 0.00001 -0.00052 0.00007 -0.00045 0.89010 D10 0.86106 -0.00001 -0.00028 -0.00017 -0.00045 0.86061 D11 2.97627 -0.00001 -0.00075 -0.00004 -0.00079 2.97548 D12 -1.23056 -0.00002 -0.00066 -0.00019 -0.00085 -1.23141 D13 -1.19859 0.00000 -0.00020 -0.00009 -0.00029 -1.19888 D14 0.91663 -0.00000 -0.00068 0.00005 -0.00063 0.91599 D15 2.99298 -0.00001 -0.00059 -0.00010 -0.00069 2.99229 D16 1.25195 -0.00001 -0.00025 -0.00206 -0.00231 1.24964 D17 -1.86289 -0.00000 -0.00018 -0.00216 -0.00234 -1.86522 D18 -2.82622 -0.00003 -0.00030 -0.00193 -0.00223 -2.82845 D19 0.34213 -0.00003 -0.00023 -0.00203 -0.00226 0.33987 D20 -0.85134 -0.00001 -0.00025 -0.00193 -0.00217 -0.85352 D21 2.31701 -0.00001 -0.00018 -0.00203 -0.00220 2.31481 D22 -2.54437 -0.00000 -0.00037 0.00025 -0.00012 -2.54449 D23 0.68719 -0.00001 -0.00090 0.00033 -0.00058 0.68662 D24 1.58767 0.00000 -0.00053 0.00008 -0.00044 1.58724 D25 -1.46394 -0.00001 -0.00106 0.00016 -0.00090 -1.46484 D26 -0.44031 -0.00000 -0.00046 0.00016 -0.00031 -0.44062 D27 2.79126 -0.00002 -0.00100 0.00023 -0.00077 2.79049 D28 3.04154 0.00001 0.00168 0.00014 0.00182 3.04336 D29 -0.10209 0.00001 0.00185 0.00009 0.00195 -0.10015 D30 0.91803 0.00001 0.00190 0.00002 0.00193 0.91995 D31 -2.22561 0.00001 0.00207 -0.00002 0.00205 -2.22356 D32 -1.13170 0.00001 0.00213 -0.00002 0.00210 -1.12960 D33 2.00785 0.00000 0.00230 -0.00007 0.00223 2.01008 D34 0.01368 -0.00003 0.00031 -0.00030 0.00001 0.01369 D35 3.06830 -0.00001 0.00084 -0.00037 0.00047 3.06877 D36 -3.12999 -0.00001 0.00030 0.00042 0.00072 -3.12926 D37 -0.07537 0.00000 0.00083 0.00036 0.00119 -0.07418 Item Value Threshold Converged? Maximum Force 0.000148 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.005311 0.010000 YES RMS Displacement 0.001479 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.3562 -DE/DX = 0.0 ! ! R2 R(1,14) 0.9715 -DE/DX = 0.0 ! ! R3 R(2,11) 1.3497 -DE/DX = -0.0001 ! ! R4 R(2,15) 0.9721 -DE/DX = 0.0 ! ! R5 R(3,12) 1.3321 -DE/DX = -0.0001 ! ! R6 R(3,16) 0.9828 -DE/DX = 0.0 ! ! R7 R(4,10) 1.2035 -DE/DX = 0.0 ! ! R8 R(5,11) 1.2081 -DE/DX = 0.0 ! ! R9 R(6,12) 1.2087 -DE/DX = 0.0 ! ! R10 R(7,13) 1.2144 -DE/DX = -0.0001 ! ! R11 R(8,9) 1.5433 -DE/DX = 0.0 ! ! R12 R(8,10) 1.5367 -DE/DX = 0.0 ! ! R13 R(8,13) 1.5292 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0965 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5235 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0985 -DE/DX = 0.0 ! ! R17 R(9,19) 1.0941 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5467 -DE/DX = 0.0001 ! ! A1 A(10,1,14) 110.9683 -DE/DX = 0.0 ! ! A2 A(11,2,15) 110.7876 -DE/DX = 0.0 ! ! A3 A(12,3,16) 106.5305 -DE/DX = 0.0 ! ! A4 A(9,8,10) 110.3199 -DE/DX = 0.0 ! ! A5 A(9,8,13) 115.4055 -DE/DX = 0.0 ! ! A6 A(9,8,17) 109.4901 -DE/DX = 0.0 ! ! A7 A(10,8,13) 107.0976 -DE/DX = 0.0 ! ! A8 A(10,8,17) 109.408 -DE/DX = 0.0 ! ! A9 A(13,8,17) 104.8772 -DE/DX = 0.0 ! ! A10 A(8,9,11) 110.6908 -DE/DX = 0.0 ! ! A11 A(8,9,18) 110.2261 -DE/DX = 0.0 ! ! A12 A(8,9,19) 110.1423 -DE/DX = 0.0 ! ! A13 A(11,9,18) 109.4195 -DE/DX = 0.0 ! ! A14 A(11,9,19) 108.3827 -DE/DX = 0.0 ! ! A15 A(18,9,19) 107.9138 -DE/DX = 0.0 ! ! A16 A(1,10,4) 120.8056 -DE/DX = 0.0 ! ! A17 A(1,10,8) 115.7103 -DE/DX = 0.0 ! ! A18 A(4,10,8) 123.4661 -DE/DX = 0.0 ! ! A19 A(2,11,5) 120.5566 -DE/DX = 0.0 ! ! A20 A(2,11,9) 116.2456 -DE/DX = 0.0 ! ! A21 A(5,11,9) 123.1976 -DE/DX = 0.0 ! ! A22 A(3,12,6) 124.1646 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.7483 -DE/DX = 0.0 ! ! A24 A(6,12,13) 124.087 -DE/DX = 0.0 ! ! A25 A(7,13,8) 121.4735 -DE/DX = 0.0 ! ! A26 A(7,13,12) 118.0883 -DE/DX = 0.0 ! ! A27 A(8,13,12) 120.2444 -DE/DX = -0.0001 ! ! D1 D(14,1,10,4) -175.1332 -DE/DX = 0.0 ! ! D2 D(14,1,10,8) 6.3559 -DE/DX = 0.0 ! ! D3 D(15,2,11,5) -176.8541 -DE/DX = 0.0 ! ! D4 D(15,2,11,9) 3.0321 -DE/DX = 0.0 ! ! D5 D(16,3,12,6) 180.0246 -DE/DX = 0.0 ! ! D6 D(16,3,12,13) -0.0944 -DE/DX = 0.0 ! ! D7 D(10,8,9,11) 170.8656 -DE/DX = 0.0 ! ! D8 D(10,8,9,18) -67.9417 -DE/DX = 0.0 ! ! D9 D(10,8,9,19) 51.0246 -DE/DX = 0.0 ! ! D10 D(13,8,9,11) 49.3351 -DE/DX = 0.0 ! ! D11 D(13,8,9,18) 170.5277 -DE/DX = 0.0 ! ! D12 D(13,8,9,19) -70.506 -DE/DX = 0.0 ! ! D13 D(17,8,9,11) -68.6739 -DE/DX = 0.0 ! ! D14 D(17,8,9,18) 52.5188 -DE/DX = 0.0 ! ! D15 D(17,8,9,19) 171.4851 -DE/DX = 0.0 ! ! D16 D(9,8,10,1) 71.7314 -DE/DX = 0.0 ! ! D17 D(9,8,10,4) -106.7355 -DE/DX = 0.0 ! ! D18 D(13,8,10,1) -161.9304 -DE/DX = 0.0 ! ! D19 D(13,8,10,4) 19.6027 -DE/DX = 0.0 ! ! D20 D(17,8,10,1) -48.7783 -DE/DX = 0.0 ! ! D21 D(17,8,10,4) 132.7548 -DE/DX = 0.0 ! ! D22 D(9,8,13,7) -145.7819 -DE/DX = 0.0 ! ! D23 D(9,8,13,12) 39.3733 -DE/DX = 0.0 ! ! D24 D(10,8,13,7) 90.9671 -DE/DX = 0.0 ! ! D25 D(10,8,13,12) -83.8777 -DE/DX = 0.0 ! ! D26 D(17,8,13,7) -25.2281 -DE/DX = 0.0 ! ! D27 D(17,8,13,12) 159.9272 -DE/DX = 0.0 ! ! D28 D(8,9,11,2) 174.2675 -DE/DX = 0.0 ! ! D29 D(8,9,11,5) -5.8496 -DE/DX = 0.0 ! ! D30 D(18,9,11,2) 52.5991 -DE/DX = 0.0 ! ! D31 D(18,9,11,5) -127.518 -DE/DX = 0.0 ! ! D32 D(19,9,11,2) -64.8418 -DE/DX = 0.0 ! ! D33 D(19,9,11,5) 115.0411 -DE/DX = 0.0 ! ! D34 D(3,12,13,7) 0.7839 -DE/DX = 0.0 ! ! D35 D(3,12,13,8) 175.8006 -DE/DX = 0.0 ! ! D36 D(6,12,13,7) -179.3349 -DE/DX = 0.0 ! ! D37 D(6,12,13,8) -4.3183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.445364 0.000000 3 O 5.757887 5.422953 0.000000 4 O 2.226983 5.738644 4.081166 0.000000 5 O 5.082312 2.222437 3.898003 4.966017 0.000000 6 O 4.743335 3.975883 2.245856 3.391633 3.353833 7 O 4.306076 5.208129 2.617330 3.357184 3.291847 8 C 2.451314 3.759522 3.799386 2.418607 2.767158 9 C 3.091896 2.441643 4.394968 3.380358 2.407554 10 C 1.356185 4.963250 4.410022 1.203513 4.273911 11 C 4.523089 1.349710 4.376141 4.649067 1.208116 12 C 4.653785 4.371080 1.332119 3.194133 3.098156 13 C 3.695143 4.290408 2.386106 2.720642 2.695139 14 H 0.971535 5.051010 6.088784 3.023855 4.763476 15 H 5.211866 0.972140 5.875430 5.654490 3.021198 16 H 5.729176 5.770380 0.982759 4.154016 3.961474 17 H 2.663525 4.053883 4.473808 3.172582 2.873962 18 H 2.892000 2.682107 5.472898 3.861252 3.142416 19 H 3.363245 2.748320 4.273437 3.239550 3.064268 6 7 8 9 10 6 O 0.000000 7 O 3.480138 0.000000 8 C 3.012619 2.398417 0.000000 9 C 2.909685 3.658794 1.543316 0.000000 10 C 3.537356 3.181184 1.536711 2.527935 0.000000 11 C 3.174051 3.872343 2.522808 1.523545 3.873435 12 C 1.208690 2.373933 2.667070 3.109979 3.337941 13 C 2.438958 1.214390 1.529216 2.597183 2.466123 14 H 5.065440 4.417689 2.421289 2.888140 1.930315 15 H 4.136215 5.692003 3.915309 2.412995 4.881074 16 H 3.003119 1.997039 3.764997 4.627370 4.413703 17 H 4.006936 2.487354 1.096520 2.171040 2.164183 18 H 3.945894 4.481845 2.181919 1.098502 2.838846 19 H 2.357708 4.131491 2.177563 1.094098 2.700075 11 12 13 14 15 11 C 0.000000 12 C 3.294394 0.000000 13 C 2.978015 1.546654 0.000000 14 H 4.190401 4.949626 3.844404 0.000000 15 H 1.923050 4.713228 4.667551 4.846170 0.000000 16 H 4.605146 1.866903 2.240065 6.012613 6.290580 17 H 2.831683 3.503604 2.098070 2.312926 4.307643 18 H 2.154249 4.186024 3.525827 2.447403 2.399174 19 H 2.137662 2.949651 2.941545 3.419809 2.497981 16 17 18 19 16 H 0.000000 17 H 4.234309 0.000000 18 H 5.656908 2.464457 0.000000 19 H 4.712254 3.073957 1.772883 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.179618 -2.394028 0.045103 2 8 0 3.136325 -1.283736 -0.354890 3 8 0 -0.191171 2.998082 -0.307746 4 8 0 -2.510511 -0.333161 -0.731296 5 8 0 2.116355 0.145193 1.007845 6 8 0 0.351082 1.256720 -1.618276 7 8 0 -0.867157 1.384692 1.639158 8 6 0 -0.473108 -0.699417 0.519506 9 6 0 0.695791 -1.306395 -0.284905 10 6 0 -1.817361 -1.096412 -0.110461 11 6 0 2.027891 -0.740576 0.191065 12 6 0 -0.051707 1.699108 -0.568044 13 6 0 -0.465407 0.825099 0.639060 14 1 0 -1.560103 -2.860143 0.630610 15 1 0 2.901095 -1.945756 -1.026792 16 1 0 -0.532567 3.063987 0.611450 17 1 0 -0.433609 -1.063078 1.553211 18 1 0 0.703837 -2.399554 -0.176990 19 1 0 0.582306 -1.074003 -1.347997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8834497 0.7590028 0.5198078 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22784 -19.22698 -19.20884 -19.19447 -19.16852 Alpha occ. eigenvalues -- -19.16592 -19.16002 -10.35424 -10.35400 -10.34016 Alpha occ. eigenvalues -- -10.32503 -10.25844 -10.25199 -1.13331 -1.13151 Alpha occ. eigenvalues -- -1.12682 -1.08530 -1.05151 -1.05082 -1.03991 Alpha occ. eigenvalues -- -0.85331 -0.74590 -0.68647 -0.64992 -0.64511 Alpha occ. eigenvalues -- -0.61678 -0.58503 -0.54070 -0.53377 -0.51392 Alpha occ. eigenvalues -- -0.48897 -0.48468 -0.47446 -0.46806 -0.46438 Alpha occ. eigenvalues -- -0.45079 -0.43853 -0.42351 -0.41643 -0.40845 Alpha occ. eigenvalues -- -0.39699 -0.39228 -0.34746 -0.34552 -0.34072 Alpha occ. eigenvalues -- -0.33128 -0.30710 -0.30092 -0.27404 Alpha virt. eigenvalues -- -0.09010 -0.02305 -0.02079 0.01758 0.02857 Alpha virt. eigenvalues -- 0.05136 0.09044 0.10279 0.12063 0.13968 Alpha virt. eigenvalues -- 0.15547 0.16391 0.19810 0.22012 0.25215 Alpha virt. eigenvalues -- 0.26950 0.29213 0.30287 0.32192 0.34138 Alpha virt. eigenvalues -- 0.37169 0.41501 0.48379 0.49500 0.51520 Alpha virt. eigenvalues -- 0.53216 0.54024 0.54469 0.57692 0.59461 Alpha virt. eigenvalues -- 0.61633 0.62082 0.64077 0.64189 0.65709 Alpha virt. eigenvalues -- 0.66954 0.68708 0.69697 0.71859 0.73537 Alpha virt. eigenvalues -- 0.74196 0.75299 0.77320 0.80267 0.81792 Alpha virt. eigenvalues -- 0.82174 0.83156 0.86902 0.87207 0.89493 Alpha virt. eigenvalues -- 0.91100 0.91631 0.92872 0.94704 0.95438 Alpha virt. eigenvalues -- 0.96370 0.98091 0.98427 1.00154 1.03000 Alpha virt. eigenvalues -- 1.04194 1.05889 1.08486 1.08976 1.11378 Alpha virt. eigenvalues -- 1.13523 1.15217 1.19325 1.23272 1.25061 Alpha virt. eigenvalues -- 1.26857 1.33643 1.34609 1.35020 1.38278 Alpha virt. eigenvalues -- 1.38848 1.41240 1.43812 1.46544 1.48131 Alpha virt. eigenvalues -- 1.55777 1.58184 1.59587 1.61392 1.65314 Alpha virt. eigenvalues -- 1.66065 1.67427 1.68973 1.70034 1.72115 Alpha virt. eigenvalues -- 1.73516 1.73754 1.75950 1.77218 1.78007 Alpha virt. eigenvalues -- 1.78801 1.80625 1.82077 1.84552 1.85801 Alpha virt. eigenvalues -- 1.86217 1.87703 1.88780 1.90081 1.93457 Alpha virt. eigenvalues -- 1.94403 1.95450 1.98621 1.99561 2.03421 Alpha virt. eigenvalues -- 2.05833 2.06711 2.09414 2.14456 2.20716 Alpha virt. eigenvalues -- 2.24633 2.31927 2.33472 2.36553 2.39088 Alpha virt. eigenvalues -- 2.40499 2.42788 2.45782 2.47068 2.51308 Alpha virt. eigenvalues -- 2.52447 2.55563 2.58936 2.62030 2.62537 Alpha virt. eigenvalues -- 2.64635 2.66783 2.69057 2.74859 2.77487 Alpha virt. eigenvalues -- 2.80026 2.85877 2.91013 2.95980 2.97090 Alpha virt. eigenvalues -- 2.99788 3.04611 3.07131 3.08303 3.15033 Alpha virt. eigenvalues -- 3.79194 3.82924 3.87206 4.04764 4.08190 Alpha virt. eigenvalues -- 4.15361 4.19668 4.29802 4.35429 4.41829 Alpha virt. eigenvalues -- 4.56053 4.60763 4.81855 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.560663 2 O -0.556108 3 O -0.558387 4 O -0.423069 5 O -0.437137 6 O -0.457871 7 O -0.451123 8 C -0.301645 9 C -0.423007 10 C 0.630527 11 C 0.640520 12 C 0.600635 13 C 0.428509 14 H 0.416990 15 H 0.421049 16 H 0.438549 17 H 0.192797 18 H 0.159420 19 H 0.240014 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.143673 2 O -0.135059 3 O -0.119837 4 O -0.423069 5 O -0.437137 6 O -0.457871 7 O -0.451123 8 C -0.108848 9 C -0.023573 10 C 0.630527 11 C 0.640520 12 C 0.600635 13 C 0.428509 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2224.1812 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1684 Y= -5.5101 Z= 1.1951 Tot= 5.7580 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H6O7\MILO\23-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Oxalosuccinate_7753\\0,1\O,-1.03842193 76,2.2670855287,-2.0654631887\O,3.0760687678,-1.1195928936,-0.94592543 76\O,-0.8992360585,-0.9070474653,2.7364921236\O,-1.521295231,2.1501183 56,0.1053906742\O,1.119491718,-2.0244236858,-0.4052652161\O,0.74345856 97,0.3784450908,1.9040669748\O,-1.9653418521,-1.167784929,0.3603920933 \C,-0.436703462,0.2174091132,-0.8630899892\C,1.0989893798,0.3126773929 ,-0.9830660807\C,-1.0608750706,1.6216144661,-0.87294488\C,1.7426554769 ,-1.0482993677,-0.7493464113\C,-0.2592456384,-0.2789732673,1.751365262 1\C,-0.9541372833,-0.495835587,0.386728049\H,-0.7082455763,1.684946411 9,-2.7697205098\H,3.4389016052,-0.2461020571,-1.1704742607\H,-1.670737 7604,-1.3570486263,2.326493223\H,-0.8339847711,-0.3638316515,-1.703734 6042\H,1.3799060301,0.683501025,-1.9781949684\H,1.4922682472,1.0125783 82,-0.2397487654\\Version=IA64L-G03RevC.02\State=1-A\HF=-758.8168797\R MSD=4.908e-09\RMSF=5.402e-05\Dipole=0.7776549,0.2927635,-2.1074925\PG= C01 [X(C6H6O7)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 9 minutes 46.8 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 11:33:58 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4446.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6605. 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 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------- Oxalosuccinate_7753 ------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-1.0384219376,2.2670855287,-2.0654631887 O,0,3.0760687678,-1.1195928936,-0.9459254376 O,0,-0.8992360585,-0.9070474653,2.7364921236 O,0,-1.521295231,2.150118356,0.1053906742 O,0,1.119491718,-2.0244236858,-0.4052652161 O,0,0.7434585697,0.3784450908,1.9040669748 O,0,-1.9653418521,-1.167784929,0.3603920933 C,0,-0.436703462,0.2174091132,-0.8630899892 C,0,1.0989893798,0.3126773929,-0.9830660807 C,0,-1.0608750706,1.6216144661,-0.87294488 C,0,1.7426554769,-1.0482993677,-0.7493464113 C,0,-0.2592456384,-0.2789732673,1.7513652621 C,0,-0.9541372833,-0.495835587,0.386728049 H,0,-0.7082455763,1.6849464119,-2.7697205098 H,0,3.4389016052,-0.2461020571,-1.1704742607 H,0,-1.6707377604,-1.3570486263,2.326493223 H,0,-0.8339847711,-0.3638316515,-1.7037346042 H,0,1.3799060301,0.683501025,-1.9781949684 H,0,1.4922682472,1.012578382,-0.2397487654 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.445364 0.000000 3 O 5.757887 5.422953 0.000000 4 O 2.226983 5.738644 4.081166 0.000000 5 O 5.082312 2.222437 3.898003 4.966017 0.000000 6 O 4.743335 3.975883 2.245856 3.391633 3.353833 7 O 4.306076 5.208129 2.617330 3.357184 3.291847 8 C 2.451314 3.759522 3.799386 2.418607 2.767158 9 C 3.091896 2.441643 4.394968 3.380358 2.407554 10 C 1.356185 4.963250 4.410022 1.203513 4.273911 11 C 4.523089 1.349710 4.376141 4.649067 1.208116 12 C 4.653785 4.371080 1.332119 3.194133 3.098156 13 C 3.695143 4.290408 2.386106 2.720642 2.695139 14 H 0.971535 5.051010 6.088784 3.023855 4.763476 15 H 5.211866 0.972140 5.875430 5.654490 3.021198 16 H 5.729176 5.770380 0.982759 4.154016 3.961474 17 H 2.663525 4.053883 4.473808 3.172582 2.873962 18 H 2.892000 2.682107 5.472898 3.861252 3.142416 19 H 3.363245 2.748320 4.273437 3.239550 3.064268 6 7 8 9 10 6 O 0.000000 7 O 3.480138 0.000000 8 C 3.012619 2.398417 0.000000 9 C 2.909685 3.658794 1.543316 0.000000 10 C 3.537356 3.181184 1.536711 2.527935 0.000000 11 C 3.174051 3.872343 2.522808 1.523545 3.873435 12 C 1.208690 2.373933 2.667070 3.109979 3.337941 13 C 2.438958 1.214390 1.529216 2.597183 2.466123 14 H 5.065440 4.417689 2.421289 2.888140 1.930315 15 H 4.136215 5.692003 3.915309 2.412995 4.881074 16 H 3.003119 1.997039 3.764997 4.627370 4.413703 17 H 4.006936 2.487354 1.096520 2.171040 2.164183 18 H 3.945894 4.481845 2.181919 1.098502 2.838846 19 H 2.357708 4.131491 2.177563 1.094098 2.700075 11 12 13 14 15 11 C 0.000000 12 C 3.294394 0.000000 13 C 2.978015 1.546654 0.000000 14 H 4.190401 4.949626 3.844404 0.000000 15 H 1.923050 4.713228 4.667551 4.846170 0.000000 16 H 4.605146 1.866903 2.240065 6.012613 6.290580 17 H 2.831683 3.503604 2.098070 2.312926 4.307643 18 H 2.154249 4.186024 3.525827 2.447403 2.399174 19 H 2.137662 2.949651 2.941545 3.419809 2.497981 16 17 18 19 16 H 0.000000 17 H 4.234309 0.000000 18 H 5.656908 2.464457 0.000000 19 H 4.712254 3.073957 1.772883 0.000000 Framework group C1[X(C6H6O7)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.179618 -2.394028 0.045103 2 8 0 3.136325 -1.283736 -0.354890 3 8 0 -0.191171 2.998082 -0.307746 4 8 0 -2.510511 -0.333161 -0.731296 5 8 0 2.116355 0.145193 1.007845 6 8 0 0.351082 1.256720 -1.618276 7 8 0 -0.867157 1.384692 1.639158 8 6 0 -0.473108 -0.699417 0.519506 9 6 0 0.695791 -1.306395 -0.284905 10 6 0 -1.817361 -1.096412 -0.110461 11 6 0 2.027891 -0.740576 0.191065 12 6 0 -0.051707 1.699108 -0.568044 13 6 0 -0.465407 0.825099 0.639060 14 1 0 -1.560103 -2.860143 0.630610 15 1 0 2.901095 -1.945756 -1.026792 16 1 0 -0.532567 3.063987 0.611450 17 1 0 -0.433609 -1.063078 1.553211 18 1 0 0.703837 -2.399554 -0.176990 19 1 0 0.582306 -1.074003 -1.347997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8834497 0.7590028 0.5198078 147 basis functions, 231 primitive gaussians, 147 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.7353267375 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RPBE+HF-PBE) = -753.854127053 A.U. after 13 cycles Convg = 0.6301D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 147 NOA= 49 NOB= 49 NVA= 98 NVB= 98 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 147.2548 Anisotropy = 153.4111 XX= 111.1982 YX= 76.7370 ZX= -78.2555 XY= 122.2099 YY= 177.6200 ZY= 83.1197 XZ= -86.2276 YZ= 43.6462 ZZ= 152.9461 Eigenvalues: -22.0275 214.2630 249.5288 2 O Isotropic = 154.1134 Anisotropy = 145.0880 XX= 235.3941 YX= -22.9287 ZX= -22.9995 XY= -65.7366 YY= 103.0637 ZY= -121.1717 XZ= -64.3978 YZ= -113.1942 ZZ= 123.8824 Eigenvalues: -19.3621 230.8636 250.8387 3 O Isotropic = 182.4919 Anisotropy = 211.0916 XX= 280.4842 YX= 5.9149 ZX= 113.6453 XY= 17.5838 YY= 229.8850 ZY= -43.1102 XZ= 107.1573 YZ= 0.4740 ZZ= 37.1064 Eigenvalues: -7.9574 232.2134 323.2196 4 O Isotropic = -95.1423 Anisotropy = 608.5371 XX= -90.0826 YX= -11.1840 ZX= -228.4169 XY= 4.7109 YY= -330.3695 ZY= 190.5967 XZ= -217.5842 YZ= 168.7865 ZZ= 135.0253 Eigenvalues: -410.9346 -185.0412 310.5491 5 O Isotropic = -81.4414 Anisotropy = 596.0040 XX= -203.0374 YX= 60.9995 ZX= 84.7231 XY= 35.6610 YY= -41.9823 ZY= -337.2894 XZ= 68.4533 YZ= -332.3827 ZZ= 0.6956 Eigenvalues: -396.1023 -164.1164 315.8947 6 O Isotropic = -23.3063 Anisotropy = 564.7217 XX= 277.8652 YX= 39.4885 ZX= 196.8123 XY= 26.9861 YY= -212.4256 ZY= -21.2425 XZ= 184.3151 YZ= -28.8531 ZZ= -135.3587 Eigenvalues: -246.9890 -176.1048 353.1748 7 O Isotropic = -233.7770 Anisotropy = 885.1304 XX= 235.5865 YX= 35.6787 ZX= 304.9347 XY= 66.5103 YY= -433.4167 ZY= -128.9953 XZ= 339.3989 YZ= -129.5660 ZZ= -503.5007 Eigenvalues: -697.3973 -360.2437 356.3099 8 C Isotropic = 155.8573 Anisotropy = 36.9216 XX= 156.4270 YX= 18.0709 ZX= 14.7466 XY= 6.7640 YY= 170.8846 ZY= 2.1416 XZ= 7.8020 YZ= 7.2720 ZZ= 140.2604 Eigenvalues: 134.3981 152.7022 180.4717 9 C Isotropic = 170.2623 Anisotropy = 41.4626 XX= 197.4354 YX= 0.3333 ZX= -5.3589 XY= 7.4131 YY= 161.4074 ZY= 9.2091 XZ= 0.4255 YZ= 7.2207 ZZ= 151.9442 Eigenvalues: 146.8660 166.0169 197.9041 10 C Isotropic = 57.2935 Anisotropy = 79.3488 XX= 52.8589 YX= -59.3341 ZX= -17.1807 XY= -69.1920 YY= 17.8513 ZY= -12.1068 XZ= -16.7518 YZ= -7.8950 ZZ= 101.1702 Eigenvalues: -33.7249 95.4126 110.1927 11 C Isotropic = 54.5046 Anisotropy = 84.1629 XX= -29.9642 YX= 5.3649 ZX= 13.8537 XY= 14.3437 YY= 95.4152 ZY= -14.0758 XZ= 18.5577 YZ= -13.0936 ZZ= 98.0628 Eigenvalues: -33.0151 85.9156 110.6132 12 C Isotropic = 63.7112 Anisotropy = 73.4750 XX= 108.7057 YX= -11.7832 ZX= 11.7552 XY= -16.2356 YY= 2.6226 ZY= 52.4251 XZ= 10.3113 YZ= 49.1027 ZZ= 79.8052 Eigenvalues: -24.8360 103.2750 112.6945 13 C Isotropic = 30.1107 Anisotropy = 132.0629 XX= 106.1532 YX= -17.6165 ZX= 31.8641 XY= -13.3245 YY= -29.3684 ZY= 37.1074 XZ= 38.8752 YZ= 40.7344 ZZ= 13.5473 Eigenvalues: -58.5077 30.6871 118.1526 14 H Isotropic = 26.5051 Anisotropy = 6.9353 XX= 25.1821 YX= -0.7407 ZX= 0.1649 XY= 2.6018 YY= 29.7553 ZY= -1.5840 XZ= 0.6215 YZ= -4.1996 ZZ= 24.5780 Eigenvalues: 23.0253 25.3614 31.1287 15 H Isotropic = 26.2216 Anisotropy = 7.6368 XX= 26.8133 YX= -0.6859 ZX= -0.7197 XY= -3.6216 YY= 25.7300 ZY= 3.4535 XZ= -3.0111 YZ= 3.7296 ZZ= 26.1216 Eigenvalues: 22.3056 25.0465 31.3129 16 H Isotropic = 22.5372 Anisotropy = 9.3607 XX= 16.2572 YX= -1.5760 ZX= -4.1185 XY= -0.4255 YY= 24.8794 ZY= -0.2830 XZ= -4.4173 YZ= 3.1991 ZZ= 26.4751 Eigenvalues: 14.6893 24.1446 28.7777 17 H Isotropic = 28.7280 Anisotropy = 4.4487 XX= 27.2130 YX= -1.2984 ZX= -0.2897 XY= 1.3198 YY= 27.6534 ZY= -1.7213 XZ= -1.3546 YZ= -0.1829 ZZ= 31.3176 Eigenvalues: 26.9925 27.4978 31.6938 18 H Isotropic = 29.6306 Anisotropy = 6.5499 XX= 29.9475 YX= -0.5810 ZX= -1.3202 XY= -0.5806 YY= 33.8915 ZY= 0.2427 XZ= -1.6044 YZ= 0.2067 ZZ= 25.0527 Eigenvalues: 24.6488 30.2458 33.9972 19 H Isotropic = 27.2995 Anisotropy = 5.9642 XX= 25.7016 YX= -1.0045 ZX= -0.4968 XY= -1.0184 YY= 25.1452 ZY= -0.4362 XZ= -0.3443 YZ= -1.8551 ZZ= 31.0516 Eigenvalues: 24.1750 26.4478 31.2756 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19186 -19.19152 -19.17705 -19.17426 -19.13986 Alpha occ. eigenvalues -- -19.13656 -19.13235 -10.34450 -10.34336 -10.33052 Alpha occ. eigenvalues -- -10.32034 -10.25076 -10.24359 -1.17551 -1.17157 Alpha occ. eigenvalues -- -1.16935 -1.13719 -1.09275 -1.09208 -1.08330 Alpha occ. eigenvalues -- -0.88568 -0.77338 -0.71229 -0.66434 -0.66101 Alpha occ. eigenvalues -- -0.63527 -0.60998 -0.56021 -0.55147 -0.52927 Alpha occ. eigenvalues -- -0.50540 -0.49381 -0.48984 -0.47398 -0.46872 Alpha occ. eigenvalues -- -0.45944 -0.44675 -0.42972 -0.42304 -0.41122 Alpha occ. eigenvalues -- -0.40311 -0.39538 -0.35489 -0.34684 -0.34454 Alpha occ. eigenvalues -- -0.33211 -0.31226 -0.30516 -0.27794 Alpha virt. eigenvalues -- -0.08101 -0.00951 -0.00655 0.05159 0.05802 Alpha virt. eigenvalues -- 0.07490 0.12481 0.12820 0.15041 0.16850 Alpha virt. eigenvalues -- 0.17945 0.18535 0.21898 0.24132 0.27437 Alpha virt. eigenvalues -- 0.31621 0.34542 0.35194 0.37249 0.39586 Alpha virt. eigenvalues -- 0.43535 0.52769 0.64532 0.65626 0.67917 Alpha virt. eigenvalues -- 0.70212 0.73580 0.73883 0.75564 0.77582 Alpha virt. eigenvalues -- 0.79759 0.80896 0.81392 0.82249 0.84346 Alpha virt. eigenvalues -- 0.88349 0.92978 0.94443 0.96409 0.96790 Alpha virt. eigenvalues -- 0.98146 1.01400 1.02853 1.05853 1.08063 Alpha virt. eigenvalues -- 1.17244 1.30982 1.35513 1.37532 1.42262 Alpha virt. eigenvalues -- 1.42871 1.46283 1.47706 1.50026 1.53642 Alpha virt. eigenvalues -- 1.55246 1.56461 1.57588 1.58940 1.60370 Alpha virt. eigenvalues -- 1.61551 1.61718 1.64247 1.67038 1.68715 Alpha virt. eigenvalues -- 1.71727 1.74919 1.75512 1.77159 1.80296 Alpha virt. eigenvalues -- 1.90804 1.97958 2.03160 2.04303 2.04644 Alpha virt. eigenvalues -- 2.06903 2.14564 2.16924 2.18635 2.20813 Alpha virt. eigenvalues -- 2.28384 2.34794 2.35423 2.52770 2.55473 Alpha virt. eigenvalues -- 2.56673 2.64286 2.75749 2.75887 2.76767 Alpha virt. eigenvalues -- 2.81762 3.13001 3.13956 3.16620 3.19842 Alpha virt. eigenvalues -- 3.37707 3.40945 3.67742 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.454804 2 O -0.456535 3 O -0.465544 4 O -0.456717 5 O -0.470874 6 O -0.488635 7 O -0.445112 8 C -0.468875 9 C -0.411698 10 C 0.742261 11 C 0.708909 12 C 0.701544 13 C 0.428593 14 H 0.282500 15 H 0.288123 16 H 0.299642 17 H 0.238743 18 H 0.175606 19 H 0.252873 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.172304 2 O -0.168412 3 O -0.165902 4 O -0.456717 5 O -0.470874 6 O -0.488635 7 O -0.445112 8 C -0.230132 9 C 0.016781 10 C 0.742261 11 C 0.708909 12 C 0.701544 13 C 0.428593 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2225.9761 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1175 Y= -5.5569 Z= 1.3430 Tot= 5.8251 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H6O7\MILO\23-Dec-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Oxalosuccinate_7753\\0, 1\O,0,-1.0384219376,2.2670855287,-2.0654631887\O,0,3.0760687678,-1.119 5928936,-0.9459254376\O,0,-0.8992360585,-0.9070474653,2.7364921236\O,0 ,-1.521295231,2.150118356,0.1053906742\O,0,1.119491718,-2.0244236858,- 0.4052652161\O,0,0.7434585697,0.3784450908,1.9040669748\O,0,-1.9653418 521,-1.167784929,0.3603920933\C,0,-0.436703462,0.2174091132,-0.8630899 892\C,0,1.0989893798,0.3126773929,-0.9830660807\C,0,-1.0608750706,1.62 16144661,-0.87294488\C,0,1.7426554769,-1.0482993677,-0.7493464113\C,0, -0.2592456384,-0.2789732673,1.7513652621\C,0,-0.9541372833,-0.49583558 7,0.386728049\H,0,-0.7082455763,1.6849464119,-2.7697205098\H,0,3.43890 16052,-0.2461020571,-1.1704742607\H,0,-1.6707377604,-1.3570486263,2.32 6493223\H,0,-0.8339847711,-0.3638316515,-1.7037346042\H,0,1.3799060301 ,0.683501025,-1.9781949684\H,0,1.4922682472,1.012578382,-0.2397487654\ \Version=IA64L-G03RevC.02\State=1-A\HF=-753.8541271\RMSD=6.301e-09\Dip ole=0.7368663,0.2726045,-2.1528915\PG=C01 [X(C6H6O7)]\\@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 51.5 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 11:34:50 2006.