Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-13262.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13263. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------ citrate_3458 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.508 -0.3374 0.001 C -0.7203 1.0198 0.0996 C 2.131 0.2345 -1.1822 C -2.1691 1.1248 0.0942 C -0.4243 -1.1692 1.2978 C -0.0556 -0.4012 0.1035 O 3.3464 0.3901 -1.22 O -2.6987 2.2303 0.1084 O -0.7691 -2.3457 1.2426 O -0.5269 -1.088 -1.0646 O 1.5119 0.5689 -2.1816 O -2.9116 0.154 0.0669 O -0.3788 -0.6786 2.4172 H 1.9106 -1.3533 0.0744 H 1.8888 0.2134 0.8669 H -0.3535 1.5816 0.9644 H -0.3842 1.5742 -0.779 H 3.7349 0.7375 -1.9305 H -3.5755 2.3133 0.0972 H -0.9632 -2.798 1.9735 H -0.1008 -1.971 -1.0499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4544 estimate D2E/DX2 ! ! R2 R(1,6) 1.5683 estimate D2E/DX2 ! ! R3 R(1,14) 1.0952 estimate D2E/DX2 ! ! R4 R(1,15) 1.0946 estimate D2E/DX2 ! ! R5 R(2,4) 1.4526 estimate D2E/DX2 ! ! R6 R(2,6) 1.5688 estimate D2E/DX2 ! ! R7 R(2,16) 1.0946 estimate D2E/DX2 ! ! R8 R(2,17) 1.0919 estimate D2E/DX2 ! ! R9 R(3,7) 1.2259 estimate D2E/DX2 ! ! R10 R(3,11) 1.2223 estimate D2E/DX2 ! ! R11 R(4,8) 1.2259 estimate D2E/DX2 ! ! R12 R(4,12) 1.2225 estimate D2E/DX2 ! ! R13 R(5,6) 1.467 estimate D2E/DX2 ! ! R14 R(5,9) 1.2272 estimate D2E/DX2 ! ! R15 R(5,13) 1.223 estimate D2E/DX2 ! ! R16 R(6,10) 1.4347 estimate D2E/DX2 ! ! R17 R(7,18) 0.8812 estimate D2E/DX2 ! ! R18 R(8,19) 0.8808 estimate D2E/DX2 ! ! R19 R(9,20) 0.8812 estimate D2E/DX2 ! ! R20 R(10,21) 0.9805 estimate D2E/DX2 ! ! A1 A(3,1,6) 119.7533 estimate D2E/DX2 ! ! A2 A(3,1,14) 105.1773 estimate D2E/DX2 ! ! A3 A(3,1,15) 107.2579 estimate D2E/DX2 ! ! A4 A(6,1,14) 108.9285 estimate D2E/DX2 ! ! A5 A(6,1,15) 108.3984 estimate D2E/DX2 ! ! A6 A(14,1,15) 106.6096 estimate D2E/DX2 ! ! A7 A(4,2,6) 119.2142 estimate D2E/DX2 ! ! A8 A(4,2,16) 107.4619 estimate D2E/DX2 ! ! A9 A(4,2,17) 105.5043 estimate D2E/DX2 ! ! A10 A(6,2,16) 108.7213 estimate D2E/DX2 ! ! A11 A(6,2,17) 109.359 estimate D2E/DX2 ! ! A12 A(16,2,17) 105.7828 estimate D2E/DX2 ! ! A13 A(1,3,7) 119.9798 estimate D2E/DX2 ! ! A14 A(1,3,11) 123.7676 estimate D2E/DX2 ! ! A15 A(7,3,11) 116.2472 estimate D2E/DX2 ! ! A16 A(2,4,8) 119.7371 estimate D2E/DX2 ! ! A17 A(2,4,12) 123.2608 estimate D2E/DX2 ! ! A18 A(8,4,12) 117.0003 estimate D2E/DX2 ! ! A19 A(6,5,9) 122.4029 estimate D2E/DX2 ! ! A20 A(6,5,13) 121.7203 estimate D2E/DX2 ! ! A21 A(9,5,13) 115.86 estimate D2E/DX2 ! ! A22 A(1,6,2) 112.6707 estimate D2E/DX2 ! ! A23 A(1,6,5) 108.971 estimate D2E/DX2 ! ! A24 A(1,6,10) 107.0852 estimate D2E/DX2 ! ! A25 A(2,6,5) 111.6991 estimate D2E/DX2 ! ! A26 A(2,6,10) 107.0021 estimate D2E/DX2 ! ! A27 A(5,6,10) 109.2483 estimate D2E/DX2 ! ! A28 A(3,7,18) 120.799 estimate D2E/DX2 ! ! A29 A(4,8,19) 120.9899 estimate D2E/DX2 ! ! A30 A(5,9,20) 121.1082 estimate D2E/DX2 ! ! A31 A(6,10,21) 106.0296 estimate D2E/DX2 ! ! D1 D(6,1,3,7) 173.8536 estimate D2E/DX2 ! ! D2 D(6,1,3,11) -7.0294 estimate D2E/DX2 ! ! D3 D(14,1,3,7) -63.3121 estimate D2E/DX2 ! ! D4 D(14,1,3,11) 115.805 estimate D2E/DX2 ! ! D5 D(15,1,3,7) 49.9175 estimate D2E/DX2 ! ! D6 D(15,1,3,11) -130.9655 estimate D2E/DX2 ! ! D7 D(3,1,6,2) -62.6543 estimate D2E/DX2 ! ! D8 D(3,1,6,5) 172.7837 estimate D2E/DX2 ! ! D9 D(3,1,6,10) 54.7268 estimate D2E/DX2 ! ! D10 D(14,1,6,2) 176.3597 estimate D2E/DX2 ! ! D11 D(14,1,6,5) 51.7977 estimate D2E/DX2 ! ! D12 D(14,1,6,10) -66.2592 estimate D2E/DX2 ! ! D13 D(15,1,6,2) 60.731 estimate D2E/DX2 ! ! D14 D(15,1,6,5) -63.831 estimate D2E/DX2 ! ! D15 D(15,1,6,10) 178.1121 estimate D2E/DX2 ! ! D16 D(6,2,4,8) 179.0699 estimate D2E/DX2 ! ! D17 D(6,2,4,12) -1.4347 estimate D2E/DX2 ! ! D18 D(16,2,4,8) 54.9161 estimate D2E/DX2 ! ! D19 D(16,2,4,12) -125.5884 estimate D2E/DX2 ! ! D20 D(17,2,4,8) -57.6136 estimate D2E/DX2 ! ! D21 D(17,2,4,12) 121.8819 estimate D2E/DX2 ! ! D22 D(4,2,6,1) 175.7142 estimate D2E/DX2 ! ! D23 D(4,2,6,5) -61.2339 estimate D2E/DX2 ! ! D24 D(4,2,6,10) 58.284 estimate D2E/DX2 ! ! D25 D(16,2,6,1) -60.7456 estimate D2E/DX2 ! ! D26 D(16,2,6,5) 62.3063 estimate D2E/DX2 ! ! D27 D(16,2,6,10) -178.1758 estimate D2E/DX2 ! ! D28 D(17,2,6,1) 54.3082 estimate D2E/DX2 ! ! D29 D(17,2,6,5) 177.36 estimate D2E/DX2 ! ! D30 D(17,2,6,10) -63.1221 estimate D2E/DX2 ! ! D31 D(1,3,7,18) -179.8387 estimate D2E/DX2 ! ! D32 D(11,3,7,18) 0.9797 estimate D2E/DX2 ! ! D33 D(2,4,8,19) 179.3758 estimate D2E/DX2 ! ! D34 D(12,4,8,19) -0.1507 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -100.2429 estimate D2E/DX2 ! ! D36 D(9,5,6,2) 134.626 estimate D2E/DX2 ! ! D37 D(9,5,6,10) 16.4429 estimate D2E/DX2 ! ! D38 D(13,5,6,1) 78.1992 estimate D2E/DX2 ! ! D39 D(13,5,6,2) -46.9319 estimate D2E/DX2 ! ! D40 D(13,5,6,10) -165.1151 estimate D2E/DX2 ! ! D41 D(6,5,9,20) 178.101 estimate D2E/DX2 ! ! D42 D(13,5,9,20) -0.4263 estimate D2E/DX2 ! ! D43 D(1,6,10,21) 58.7371 estimate D2E/DX2 ! ! D44 D(2,6,10,21) 179.7772 estimate D2E/DX2 ! ! D45 D(5,6,10,21) -59.1388 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 106 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.610945 0.000000 3 C 1.454359 3.223293 0.000000 4 C 3.958255 1.452610 4.573040 0.000000 5 C 2.471308 2.512970 3.827575 3.123366 0.000000 6 C 1.568254 1.568784 2.615026 2.606846 1.467009 7 O 2.323750 4.321564 1.225903 5.717311 4.794675 8 O 4.929599 2.319365 5.382831 1.225891 4.259597 9 O 3.280248 3.554634 4.576862 3.914485 1.227227 10 O 2.416552 2.415696 2.971072 2.989335 2.366021 11 O 2.363290 3.223337 1.222256 4.363262 4.344662 12 O 4.447323 2.356369 5.195628 1.222499 3.074514 13 O 3.084551 2.893519 4.482023 3.442928 1.223035 14 H 1.095229 3.543145 2.036843 4.773398 2.642415 15 H 1.094610 2.836624 2.063472 4.230162 2.729045 16 H 2.841810 1.094550 3.548987 2.064538 2.771835 17 H 2.800542 1.091907 2.878124 2.037230 3.441068 18 H 3.137704 4.904060 1.839961 6.253529 5.599676 19 H 5.733885 3.134536 6.206643 1.841332 4.847608 20 H 4.006512 4.259824 5.359904 4.513793 1.843902 21 H 2.522157 3.263436 3.140488 3.894972 2.501845 6 7 8 9 10 6 C 0.000000 7 O 3.735159 0.000000 8 O 3.729718 6.457106 0.000000 9 O 2.363834 5.521444 5.094069 0.000000 10 O 1.434669 4.148660 4.135669 2.638871 0.000000 11 O 2.935955 2.078950 5.072820 5.042123 2.854770 12 O 2.909695 6.393310 2.087599 3.495866 2.917130 13 O 2.352577 5.314928 4.378835 2.076353 3.508913 14 H 2.184785 2.603159 5.838578 3.087125 2.703537 15 H 2.177431 2.551661 5.068369 3.708716 3.355584 16 H 2.182061 4.458759 2.579440 3.959016 3.357629 17 H 2.188376 3.938775 2.564148 4.427260 2.681276 18 H 4.449908 0.881152 6.912075 6.313533 4.716479 19 H 4.445025 7.303863 0.880791 5.558246 4.713023 20 H 3.172584 6.239798 5.636875 0.881172 3.513475 21 H 1.948499 4.181736 5.073624 2.417143 0.980544 11 12 13 14 15 11 O 0.000000 12 O 4.979483 0.000000 13 O 5.126399 3.554182 0.000000 14 H 2.990544 5.052289 3.344441 0.000000 15 H 3.092214 4.866967 2.888097 1.755870 0.000000 16 H 3.795075 3.063890 2.686963 3.812071 2.628571 17 H 2.563808 3.019978 3.910349 3.816367 3.118861 18 H 2.243481 6.964628 6.150639 3.423323 3.392376 19 H 5.841019 2.259260 4.955074 6.598619 5.904286 20 H 5.892961 4.018170 2.242822 3.735300 4.292668 21 H 3.214442 3.696412 3.710575 2.385652 3.521964 16 17 18 19 20 16 H 0.000000 17 H 1.743686 0.000000 18 H 5.080154 4.358096 0.000000 19 H 3.415949 3.390928 7.748333 0.000000 20 H 4.535517 5.198810 7.057841 6.039040 0.000000 21 H 4.091727 3.566812 4.777449 5.634235 3.250940 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548456 0.556542 -0.397083 2 6 0 -0.625720 -0.884596 -0.511610 3 6 0 2.536548 -0.455418 -0.058304 4 6 0 -1.970645 -1.228245 -0.083640 5 6 0 -0.679925 1.612112 -0.231377 6 6 0 0.066147 0.389776 0.087037 7 8 0 3.667271 -0.388712 -0.527189 8 8 0 -2.526902 -2.212304 -0.557996 9 8 0 -0.913876 2.477040 0.607225 10 8 0 0.104667 0.216516 1.510685 11 8 0 2.319062 -1.391162 0.697336 12 8 0 -2.594487 -0.585115 0.748050 13 8 0 -1.083622 1.842788 -1.362586 14 1 0 1.949448 1.494022 0.002748 15 1 0 1.546709 0.656635 -1.487106 16 1 0 -0.640619 -0.796522 -1.602509 17 1 0 -0.016239 -1.763785 -0.292931 18 1 0 4.273718 -0.997082 -0.330881 19 1 0 -3.338937 -2.440495 -0.304382 20 1 0 -1.342239 3.216261 0.391534 21 1 0 0.542084 1.017519 1.869191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0643315 0.5894600 0.4567047 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 876.6649292421 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -759.922887766 A.U. after 15 cycles Convg = 0.6415D-08 -V/T = 2.0062 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20600 -19.20450 -19.19238 -19.14472 -19.11487 Alpha occ. eigenvalues -- -19.11391 -19.10009 -10.32014 -10.31460 -10.30516 Alpha occ. eigenvalues -- -10.27906 -10.22212 -10.20471 -1.17414 -1.17122 Alpha occ. eigenvalues -- -1.15930 -1.02677 -1.00556 -1.00341 -0.99038 Alpha occ. eigenvalues -- -0.82202 -0.78500 -0.74773 -0.70724 -0.68188 Alpha occ. eigenvalues -- -0.62929 -0.55580 -0.52253 -0.51389 -0.49581 Alpha occ. eigenvalues -- -0.48626 -0.48409 -0.47818 -0.47318 -0.46959 Alpha occ. eigenvalues -- -0.44238 -0.43230 -0.40057 -0.39307 -0.38013 Alpha occ. eigenvalues -- -0.37631 -0.35985 -0.34767 -0.31063 -0.30829 Alpha occ. eigenvalues -- -0.29560 -0.28712 -0.25919 -0.25133 -0.24116 Alpha virt. eigenvalues -- 0.00927 0.01599 0.03534 0.05916 0.08458 Alpha virt. eigenvalues -- 0.09391 0.09849 0.12381 0.12672 0.15017 Alpha virt. eigenvalues -- 0.17908 0.19219 0.20822 0.22612 0.26629 Alpha virt. eigenvalues -- 0.26948 0.29466 0.33763 0.35673 0.37528 Alpha virt. eigenvalues -- 0.40625 0.42381 0.46178 0.52088 0.52776 Alpha virt. eigenvalues -- 0.55374 0.56890 0.58266 0.58781 0.60219 Alpha virt. eigenvalues -- 0.60747 0.62026 0.63123 0.64073 0.66207 Alpha virt. eigenvalues -- 0.67616 0.69073 0.70810 0.75407 0.75960 Alpha virt. eigenvalues -- 0.79175 0.81582 0.82982 0.83163 0.84847 Alpha virt. eigenvalues -- 0.85193 0.86209 0.87910 0.88105 0.89035 Alpha virt. eigenvalues -- 0.90248 0.92230 0.92300 0.94818 0.95636 Alpha virt. eigenvalues -- 0.96620 0.97637 0.98945 1.00338 1.01803 Alpha virt. eigenvalues -- 1.02039 1.03379 1.04798 1.06681 1.09293 Alpha virt. eigenvalues -- 1.09704 1.11820 1.14082 1.18326 1.19833 Alpha virt. eigenvalues -- 1.23126 1.25761 1.28050 1.32305 1.36033 Alpha virt. eigenvalues -- 1.38319 1.40211 1.40938 1.42902 1.46153 Alpha virt. eigenvalues -- 1.49223 1.54093 1.56494 1.60340 1.60749 Alpha virt. eigenvalues -- 1.65317 1.66637 1.68682 1.69213 1.69769 Alpha virt. eigenvalues -- 1.71239 1.73453 1.76208 1.79631 1.81590 Alpha virt. eigenvalues -- 1.82326 1.83633 1.85304 1.85752 1.87608 Alpha virt. eigenvalues -- 1.88109 1.89899 1.91832 1.94525 1.95738 Alpha virt. eigenvalues -- 1.97719 1.99188 2.02720 2.06049 2.07239 Alpha virt. eigenvalues -- 2.09128 2.10153 2.11761 2.12190 2.13533 Alpha virt. eigenvalues -- 2.15441 2.22672 2.23475 2.26423 2.29380 Alpha virt. eigenvalues -- 2.31949 2.39143 2.41263 2.43230 2.49760 Alpha virt. eigenvalues -- 2.54656 2.56198 2.58011 2.58714 2.61326 Alpha virt. eigenvalues -- 2.64368 2.65819 2.68254 2.71660 2.75458 Alpha virt. eigenvalues -- 2.83171 2.85982 2.87514 2.90734 2.94272 Alpha virt. eigenvalues -- 2.95332 2.97630 3.03615 3.07853 3.12510 Alpha virt. eigenvalues -- 3.18329 3.21172 3.23394 3.77817 3.89301 Alpha virt. eigenvalues -- 3.93225 4.04761 4.15486 4.19297 4.22445 Alpha virt. eigenvalues -- 4.26320 4.39038 4.50264 4.56703 4.59530 Alpha virt. eigenvalues -- 4.82318 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.408388 2 C -0.380919 3 C 0.542633 4 C 0.553844 5 C 0.558852 6 C 0.262356 7 O -0.477918 8 O -0.483467 9 O -0.481883 10 O -0.603390 11 O -0.485039 12 O -0.501087 13 O -0.517713 14 H 0.177302 15 H 0.195961 16 H 0.190742 17 H 0.215808 18 H 0.418003 19 H 0.416242 20 H 0.420535 21 H 0.387526 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035125 2 C 0.025631 3 C 0.542633 4 C 0.553844 5 C 0.558852 6 C 0.262356 7 O -0.059915 8 O -0.067225 9 O -0.061348 10 O -0.215864 11 O -0.485039 12 O -0.501087 13 O -0.517713 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2452.3459 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6331 Y= 1.1423 Z= -1.3294 Tot= 3.1631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.144187480 RMS 0.035719906 Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.01202 0.01233 0.01370 Eigenvalues --- 0.01393 0.01841 0.01955 0.01984 0.03583 Eigenvalues --- 0.03607 0.03977 0.03995 0.03995 0.04671 Eigenvalues --- 0.05307 0.05322 0.06321 0.07561 0.10651 Eigenvalues --- 0.10689 0.13576 0.13603 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16810 0.17214 0.22039 Eigenvalues --- 0.22084 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26114 0.26156 0.34215 Eigenvalues --- 0.34285 0.34292 0.34593 0.36101 0.37680 Eigenvalues --- 0.37905 0.40326 0.51279 0.76574 0.76581 Eigenvalues --- 0.76700 0.92252 0.92815 0.92820 0.94051 Eigenvalues --- 0.94284 0.943911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=3.160D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.273D-01. Angle between NR and scaled steps= 74.00 degrees. Angle between quadratic step and forces= 15.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03343475 RMS(Int)= 0.00074178 Iteration 2 RMS(Cart)= 0.00122426 RMS(Int)= 0.00003947 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00003946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74834 0.03762 0.00000 0.04161 0.04161 2.78995 R2 2.96357 -0.00886 0.00000 -0.01123 -0.01123 2.95234 R3 2.06968 0.00390 0.00000 0.00448 0.00448 2.07416 R4 2.06851 0.00349 0.00000 0.00401 0.00401 2.07253 R5 2.74503 0.03415 0.00000 0.03768 0.03768 2.78271 R6 2.96457 -0.02415 0.00000 -0.03063 -0.03063 2.93394 R7 2.06840 0.00207 0.00000 0.00237 0.00237 2.07077 R8 2.06340 0.00370 0.00000 0.00424 0.00424 2.06764 R9 2.31662 0.14419 0.00000 0.09906 0.09906 2.41568 R10 2.30973 0.02220 0.00000 0.01509 0.01509 2.32481 R11 2.31660 0.14248 0.00000 0.09789 0.09789 2.41448 R12 2.31019 0.02143 0.00000 0.01458 0.01458 2.32477 R13 2.77225 0.03422 0.00000 0.03852 0.03852 2.81076 R14 2.31912 0.13414 0.00000 0.09252 0.09252 2.41165 R15 2.31120 0.02473 0.00000 0.01685 0.01685 2.32805 R16 2.71113 0.00070 0.00000 0.00075 0.00075 2.71189 R17 1.66514 0.11464 0.00000 0.08865 0.08865 1.75379 R18 1.66445 0.11488 0.00000 0.08876 0.08876 1.75321 R19 1.66517 0.11431 0.00000 0.08840 0.08840 1.75358 R20 1.85296 -0.00925 0.00000 -0.00890 -0.00890 1.84406 A1 2.09009 -0.01234 0.00000 -0.01630 -0.01628 2.07381 A2 1.83569 0.00979 0.00000 0.01431 0.01428 1.84997 A3 1.87200 0.00360 0.00000 0.00487 0.00488 1.87688 A4 1.90116 -0.00153 0.00000 -0.00302 -0.00298 1.89818 A5 1.89191 0.00506 0.00000 0.00679 0.00682 1.89872 A6 1.86069 -0.00408 0.00000 -0.00607 -0.00610 1.85459 A7 2.08068 -0.01985 0.00000 -0.02668 -0.02667 2.05401 A8 1.87556 0.00615 0.00000 0.00818 0.00813 1.88369 A9 1.84140 0.01423 0.00000 0.02065 0.02054 1.86194 A10 1.89754 0.00521 0.00000 0.00645 0.00648 1.90403 A11 1.90867 -0.00245 0.00000 -0.00482 -0.00472 1.90396 A12 1.84626 -0.00144 0.00000 -0.00110 -0.00120 1.84506 A13 2.09404 -0.04620 0.00000 -0.05943 -0.05943 2.03461 A14 2.16015 -0.00013 0.00000 -0.00016 -0.00016 2.15999 A15 2.02890 0.04634 0.00000 0.05962 0.05962 2.08851 A16 2.08981 -0.04066 0.00000 -0.05231 -0.05231 2.03750 A17 2.15131 -0.00281 0.00000 -0.00361 -0.00361 2.14770 A18 2.04204 0.04348 0.00000 0.05593 0.05593 2.09797 A19 2.13633 -0.04335 0.00000 -0.05577 -0.05577 2.08056 A20 2.12442 -0.01197 0.00000 -0.01541 -0.01541 2.10901 A21 2.02214 0.05527 0.00000 0.07109 0.07108 2.09322 A22 1.96647 -0.00404 0.00000 -0.00656 -0.00658 1.95990 A23 1.90190 -0.00360 0.00000 -0.00556 -0.00562 1.89628 A24 1.86899 0.00832 0.00000 0.01327 0.01328 1.88226 A25 1.94952 -0.00036 0.00000 -0.00175 -0.00180 1.94772 A26 1.86754 -0.00252 0.00000 -0.00340 -0.00337 1.86417 A27 1.90674 0.00289 0.00000 0.00518 0.00518 1.91192 A28 2.10834 -0.03335 0.00000 -0.04852 -0.04852 2.05982 A29 2.11167 -0.03365 0.00000 -0.04896 -0.04896 2.06272 A30 2.11374 -0.03365 0.00000 -0.04896 -0.04896 2.06478 A31 1.85057 0.00670 0.00000 0.00975 0.00975 1.86031 D1 3.03432 0.00157 0.00000 0.00254 0.00257 3.03689 D2 -0.12269 0.00281 0.00000 0.00477 0.00479 -0.11790 D3 -1.10500 -0.00065 0.00000 -0.00055 -0.00060 -1.10560 D4 2.02118 0.00059 0.00000 0.00167 0.00162 2.02279 D5 0.87122 0.00073 0.00000 0.00117 0.00119 0.87241 D6 -2.28578 0.00197 0.00000 0.00339 0.00341 -2.28237 D7 -1.09352 0.00071 0.00000 0.00089 0.00093 -1.09259 D8 3.01564 0.00670 0.00000 0.01192 0.01192 3.02757 D9 0.95516 0.00060 0.00000 0.00141 0.00142 0.95659 D10 3.07806 -0.00220 0.00000 -0.00397 -0.00396 3.07409 D11 0.90404 0.00379 0.00000 0.00706 0.00702 0.91106 D12 -1.15644 -0.00231 0.00000 -0.00345 -0.00348 -1.15992 D13 1.05996 0.00071 0.00000 0.00117 0.00119 1.06115 D14 -1.11406 0.00671 0.00000 0.01219 0.01218 -1.10188 D15 3.10864 0.00060 0.00000 0.00168 0.00168 3.11032 D16 3.12536 0.00149 0.00000 0.00232 0.00239 3.12775 D17 -0.02504 0.00283 0.00000 0.00475 0.00481 -0.02023 D18 0.95847 0.00394 0.00000 0.00645 0.00652 0.96499 D19 -2.19193 0.00529 0.00000 0.00888 0.00894 -2.18299 D20 -1.00555 -0.00356 0.00000 -0.00524 -0.00536 -1.01091 D21 2.12724 -0.00222 0.00000 -0.00280 -0.00294 2.12430 D22 3.06679 0.00791 0.00000 0.01350 0.01354 3.08033 D23 -1.06873 -0.00011 0.00000 -0.00004 -0.00001 -1.06874 D24 1.01725 0.00162 0.00000 0.00312 0.00316 1.02041 D25 -1.06021 0.00566 0.00000 0.00986 0.00988 -1.05034 D26 1.08745 -0.00237 0.00000 -0.00368 -0.00367 1.08378 D27 -3.10975 -0.00064 0.00000 -0.00051 -0.00050 -3.11026 D28 0.94786 0.00548 0.00000 0.00947 0.00943 0.95728 D29 3.09552 -0.00255 0.00000 -0.00407 -0.00412 3.09140 D30 -1.10169 -0.00082 0.00000 -0.00090 -0.00095 -1.10264 D31 -3.13878 -0.00009 0.00000 -0.00006 -0.00005 -3.13883 D32 0.01710 -0.00091 0.00000 -0.00170 -0.00171 0.01538 D33 3.13070 0.00046 0.00000 0.00089 0.00091 3.13161 D34 -0.00263 -0.00060 0.00000 -0.00114 -0.00116 -0.00379 D35 -1.74957 -0.00486 0.00000 -0.00787 -0.00790 -1.75746 D36 2.34967 0.00320 0.00000 0.00582 0.00579 2.35546 D37 0.28698 0.00469 0.00000 0.00779 0.00776 0.29474 D38 1.36483 -0.00647 0.00000 -0.01094 -0.01090 1.35393 D39 -0.81912 0.00159 0.00000 0.00276 0.00279 -0.81633 D40 -2.88180 0.00308 0.00000 0.00473 0.00475 -2.87705 D41 3.10845 -0.00015 0.00000 -0.00016 -0.00025 3.10820 D42 -0.00744 0.00225 0.00000 0.00387 0.00396 -0.00348 D43 1.02516 0.00234 0.00000 0.00415 0.00418 1.02934 D44 3.13770 0.00073 0.00000 0.00177 0.00177 3.13948 D45 -1.03217 0.00044 0.00000 0.00059 0.00055 -1.03162 Item Value Threshold Converged? Maximum Force 0.144187 0.002500 NO RMS Force 0.035720 0.001667 NO Maximum Displacement 0.112596 0.010000 NO RMS Displacement 0.033111 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.586820 0.000000 3 C 1.476376 3.197395 0.000000 4 C 3.944395 1.472548 4.563365 0.000000 5 C 2.477760 2.514507 3.852533 3.103085 0.000000 6 C 1.562310 1.552573 2.616168 2.589089 1.487393 7 O 2.345719 4.333104 1.278325 5.752573 4.822356 8 O 4.930180 2.343927 5.372071 1.277689 4.278980 9 O 3.294653 3.576048 4.598280 3.904417 1.276188 10 O 2.423715 2.399691 2.977798 2.957280 2.387457 11 O 2.389931 3.195641 1.230239 4.347379 4.370359 12 O 4.422874 2.378647 5.182557 1.230213 3.035814 13 O 3.081024 2.889474 4.494985 3.426684 1.231950 14 H 1.097600 3.520531 2.068209 4.753331 2.643331 15 H 1.096733 2.821160 2.087660 4.226495 2.731176 16 H 2.818075 1.095806 3.524866 2.088679 2.772825 17 H 2.775417 1.094150 2.835323 2.071362 3.446612 18 H 3.196531 4.942709 1.900015 6.316472 5.667657 19 H 5.770060 3.194660 6.236193 1.900787 4.884597 20 H 4.054272 4.314788 5.421662 4.532310 1.900719 21 H 2.541532 3.246605 3.162200 3.856456 2.526450 6 7 8 9 10 6 C 0.000000 7 O 3.760468 0.000000 8 O 3.741063 6.489094 0.000000 9 O 2.386111 5.549677 5.139964 0.000000 10 O 1.435068 4.198054 4.143084 2.626044 0.000000 11 O 2.936933 2.168917 5.050683 5.054274 2.858856 12 O 2.885555 6.422135 2.174274 3.448042 2.877268 13 O 2.368250 5.318106 4.387371 2.171488 3.530454 14 H 2.179082 2.619899 5.842612 3.084838 2.712623 15 H 2.178846 2.553730 5.070000 3.740292 3.365548 16 H 2.173538 4.455129 2.592518 4.000643 3.348659 17 H 2.172264 3.950357 2.589777 4.439778 2.661169 18 H 4.507446 0.928066 6.963209 6.378179 4.791542 19 H 4.484431 7.380376 0.927759 5.611568 4.740451 20 H 3.230563 6.298513 5.709853 0.927954 3.548017 21 H 1.952245 4.237654 5.077868 2.389580 0.975836 11 12 13 14 15 11 O 0.000000 12 O 4.966089 0.000000 13 O 5.139495 3.531928 0.000000 14 H 3.027507 5.015229 3.342540 0.000000 15 H 3.120774 4.851448 2.873962 1.755464 0.000000 16 H 3.770369 3.088750 2.675890 3.790864 2.608808 17 H 2.515200 3.055780 3.908095 3.792878 3.105684 18 H 2.336571 7.025445 6.195590 3.481755 3.437305 19 H 5.857048 2.347667 4.984640 6.634071 5.944121 20 H 5.949467 3.995754 2.344319 3.764530 4.348743 21 H 3.231000 3.638708 3.741839 2.410325 3.543602 16 17 18 19 20 16 H 0.000000 17 H 1.745682 0.000000 18 H 5.105516 4.388209 0.000000 19 H 3.470570 3.458440 7.844915 0.000000 20 H 4.604203 5.249982 7.156962 6.113341 0.000000 21 H 4.084980 3.544284 4.860040 5.655004 3.274013 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538373 0.562223 -0.395653 2 6 0 -0.599128 -0.890644 -0.504754 3 6 0 2.534463 -0.465228 -0.032565 4 6 0 -1.966395 -1.217188 -0.066180 5 6 0 -0.703011 1.610154 -0.263999 6 6 0 0.062707 0.383798 0.085377 7 8 0 3.698605 -0.339627 -0.545511 8 8 0 -2.499442 -2.261001 -0.574911 9 8 0 -0.931492 2.480584 0.640879 10 8 0 0.081649 0.219443 1.510876 11 8 0 2.303314 -1.401894 0.730793 12 8 0 -2.587641 -0.541600 0.753002 13 8 0 -1.088289 1.806888 -1.417496 14 1 0 1.925486 1.511065 -0.002499 15 1 0 1.544715 0.657132 -1.488254 16 1 0 -0.603799 -0.818566 -1.598177 17 1 0 0.022612 -1.759207 -0.267685 18 1 0 4.339843 -0.975821 -0.332491 19 1 0 -3.357516 -2.489977 -0.306555 20 1 0 -1.386859 3.253358 0.403057 21 1 0 0.499834 1.020976 1.878192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0513154 0.5860695 0.4560932 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 869.6541517042 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -759.996199358 A.U. after 13 cycles Convg = 0.7181D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.064255750 RMS 0.016943484 Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.85D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.01202 0.01233 0.01370 Eigenvalues --- 0.01393 0.01889 0.01984 0.02014 0.03653 Eigenvalues --- 0.03740 0.03977 0.03995 0.03995 0.04770 Eigenvalues --- 0.05342 0.05349 0.06300 0.07475 0.10427 Eigenvalues --- 0.10561 0.13439 0.13531 0.15519 0.16000 Eigenvalues --- 0.16000 0.16002 0.16715 0.17223 0.22011 Eigenvalues --- 0.22048 0.24402 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.26053 0.26152 0.27919 0.34219 Eigenvalues --- 0.34288 0.34295 0.34598 0.35963 0.37667 Eigenvalues --- 0.37872 0.40329 0.51269 0.72972 0.76577 Eigenvalues --- 0.76661 0.84114 0.92427 0.92818 0.94141 Eigenvalues --- 0.94339 1.028071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.90105 -0.90105 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 0.139 Iteration 1 RMS(Cart)= 0.08393972 RMS(Int)= 0.00327379 Iteration 2 RMS(Cart)= 0.00457895 RMS(Int)= 0.00002336 Iteration 3 RMS(Cart)= 0.00001033 RMS(Int)= 0.00002243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002243 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78995 0.02277 0.00521 0.00412 0.00932 2.79927 R2 2.95234 -0.00590 -0.00141 -0.00189 -0.00330 2.94904 R3 2.07416 0.00186 0.00056 0.00008 0.00064 2.07481 R4 2.07253 0.00150 0.00050 -0.00006 0.00045 2.07297 R5 2.78271 0.02107 0.00471 0.00399 0.00871 2.79142 R6 2.93394 -0.01511 -0.00383 -0.00418 -0.00802 2.92592 R7 2.07077 0.00081 0.00030 -0.00010 0.00020 2.07097 R8 2.06764 0.00150 0.00053 -0.00013 0.00040 2.06804 R9 2.41568 0.06426 0.01240 0.00039 0.01279 2.42847 R10 2.32481 -0.00979 0.00189 -0.00544 -0.00356 2.32126 R11 2.41448 0.06397 0.01225 0.00052 0.01277 2.42725 R12 2.32477 -0.00900 0.00182 -0.00514 -0.00331 2.32145 R13 2.81076 0.02311 0.00482 0.00564 0.01046 2.82123 R14 2.41165 0.05870 0.01158 0.00006 0.01163 2.42328 R15 2.32805 -0.00803 0.00211 -0.00528 -0.00317 2.32488 R16 2.71189 -0.00184 0.00009 -0.00141 -0.00132 2.71057 R17 1.75379 0.04632 0.01109 -0.00137 0.00972 1.76351 R18 1.75321 0.04623 0.01111 -0.00144 0.00967 1.76288 R19 1.75358 0.04626 0.01106 -0.00134 0.00972 1.76330 R20 1.84406 -0.00521 -0.00111 -0.00057 -0.00168 1.84238 A1 2.07381 -0.00845 -0.00204 -0.00287 -0.00490 2.06891 A2 1.84997 0.00662 0.00179 0.00426 0.00604 1.85601 A3 1.87688 0.00209 0.00061 0.00031 0.00093 1.87781 A4 1.89818 -0.00082 -0.00037 -0.00069 -0.00105 1.89714 A5 1.89872 0.00393 0.00085 0.00211 0.00297 1.90169 A6 1.85459 -0.00305 -0.00076 -0.00333 -0.00410 1.85048 A7 2.05401 -0.01314 -0.00334 -0.00568 -0.00903 2.04499 A8 1.88369 0.00303 0.00102 -0.00198 -0.00099 1.88270 A9 1.86194 0.00989 0.00257 0.00675 0.00930 1.87124 A10 1.90403 0.00406 0.00081 0.00090 0.00170 1.90572 A11 1.90396 -0.00213 -0.00059 -0.00232 -0.00288 1.90108 A12 1.84506 -0.00050 -0.00015 0.00337 0.00320 1.84826 A13 2.03461 -0.02967 -0.00744 -0.00912 -0.01656 2.01804 A14 2.15999 0.00928 -0.00002 0.00987 0.00985 2.16984 A15 2.08851 0.02040 0.00746 -0.00069 0.00676 2.09528 A16 2.03750 -0.02617 -0.00655 -0.00809 -0.01465 2.02285 A17 2.14770 0.00688 -0.00045 0.00863 0.00817 2.15586 A18 2.09797 0.01930 0.00700 -0.00049 0.00650 2.10447 A19 2.08056 -0.02629 -0.00698 -0.00707 -0.01409 2.06648 A20 2.10901 0.00171 -0.00193 0.00745 0.00548 2.11449 A21 2.09322 0.02452 0.00889 -0.00079 0.00806 2.10128 A22 1.95990 -0.00248 -0.00082 -0.00456 -0.00547 1.95443 A23 1.89628 -0.00383 -0.00070 -0.00728 -0.00808 1.88820 A24 1.88226 0.00638 0.00166 0.00952 0.01121 1.89347 A25 1.94772 -0.00080 -0.00022 -0.00640 -0.00670 1.94102 A26 1.86417 -0.00176 -0.00042 0.00261 0.00222 1.86638 A27 1.91192 0.00301 0.00065 0.00727 0.00795 1.91987 A28 2.05982 -0.03020 -0.00607 -0.02451 -0.03058 2.02925 A29 2.06272 -0.03059 -0.00613 -0.02493 -0.03106 2.03166 A30 2.06478 -0.03020 -0.00613 -0.02428 -0.03041 2.03437 A31 1.86031 0.00472 0.00122 0.00270 0.00392 1.86423 D1 3.03689 0.00136 0.00032 0.00771 0.00804 3.04493 D2 -0.11790 0.00232 0.00060 0.01312 0.01373 -0.10417 D3 -1.10560 -0.00005 -0.00007 0.00837 0.00829 -1.09732 D4 2.02279 0.00092 0.00020 0.01379 0.01398 2.03678 D5 0.87241 0.00051 0.00015 0.00671 0.00686 0.87927 D6 -2.28237 0.00147 0.00043 0.01212 0.01255 -2.26982 D7 -1.09259 0.00033 0.00012 0.07794 0.07808 -1.01451 D8 3.02757 0.00580 0.00149 0.09448 0.09595 3.12352 D9 0.95659 0.00076 0.00018 0.08450 0.08469 1.04127 D10 3.07409 -0.00177 -0.00050 0.07485 0.07437 -3.13473 D11 0.91106 0.00371 0.00088 0.09138 0.09224 1.00330 D12 -1.15992 -0.00134 -0.00044 0.08140 0.08097 -1.07895 D13 1.06115 0.00017 0.00015 0.07803 0.07820 1.13934 D14 -1.10188 0.00564 0.00152 0.09457 0.09607 -1.00581 D15 3.11032 0.00060 0.00021 0.08459 0.08480 -3.08806 D16 3.12775 0.00144 0.00030 0.00888 0.00920 3.13695 D17 -0.02023 0.00279 0.00060 0.01841 0.01904 -0.00119 D18 0.96499 0.00314 0.00082 0.01356 0.01438 0.97937 D19 -2.18299 0.00449 0.00112 0.02310 0.02422 -2.15877 D20 -1.01091 -0.00244 -0.00067 0.00737 0.00666 -1.00424 D21 2.12430 -0.00109 -0.00037 0.01690 0.01650 2.14080 D22 3.08033 0.00734 0.00169 0.11958 0.12128 -3.08158 D23 -1.06874 -0.00004 -0.00000 0.10209 0.10210 -0.96664 D24 1.02041 0.00206 0.00040 0.10891 0.10932 1.12972 D25 -1.05034 0.00495 0.00124 0.11334 0.11457 -0.93576 D26 1.08378 -0.00243 -0.00046 0.09585 0.09540 1.17918 D27 -3.11026 -0.00032 -0.00006 0.10267 0.10261 -3.00764 D28 0.95728 0.00540 0.00118 0.11658 0.11773 1.07502 D29 3.09140 -0.00198 -0.00052 0.09908 0.09856 -3.09323 D30 -1.10264 0.00012 -0.00012 0.10591 0.10577 -0.99687 D31 -3.13883 -0.00003 -0.00001 0.00114 0.00113 -3.13770 D32 0.01538 -0.00089 -0.00021 -0.00413 -0.00434 0.01105 D33 3.13161 0.00057 0.00011 0.00445 0.00456 3.13617 D34 -0.00379 -0.00069 -0.00015 -0.00483 -0.00498 -0.00877 D35 -1.75746 -0.00324 -0.00099 0.00457 0.00360 -1.75386 D36 2.35546 0.00318 0.00072 0.01988 0.02058 2.37604 D37 0.29474 0.00393 0.00097 0.01595 0.01691 0.31164 D38 1.35393 -0.00512 -0.00136 -0.01121 -0.01254 1.34140 D39 -0.81633 0.00130 0.00035 0.00410 0.00444 -0.81189 D40 -2.87705 0.00205 0.00059 0.00017 0.00077 -2.87628 D41 3.10820 -0.00022 -0.00003 -0.00497 -0.00502 3.10318 D42 -0.00348 0.00204 0.00050 0.01052 0.01104 0.00756 D43 1.02934 0.00169 0.00052 0.01569 0.01624 1.04557 D44 3.13948 0.00125 0.00022 0.01693 0.01717 -3.12654 D45 -1.03162 0.00094 0.00007 0.01491 0.01494 -1.01668 Item Value Threshold Converged? Maximum Force 0.064256 0.002500 NO RMS Force 0.016943 0.001667 NO Maximum Displacement 0.369655 0.010000 NO RMS Displacement 0.084515 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.577108 0.000000 3 C 1.481310 3.145123 0.000000 4 C 3.936600 1.477156 4.562425 0.000000 5 C 2.473557 2.509764 3.856427 3.036485 0.000000 6 C 1.560565 1.548332 2.615062 2.582248 1.492930 7 O 2.343570 4.299452 1.285093 5.755988 4.814595 8 O 4.919121 2.342936 5.340052 1.284448 4.233681 9 O 3.284365 3.577106 4.623321 3.864862 1.282344 10 O 2.431548 2.397633 3.028378 3.007210 2.398146 11 O 2.398976 3.111085 1.228357 4.358318 4.389660 12 O 4.420459 2.386499 5.234509 1.228461 2.920736 13 O 3.072838 2.886911 4.468902 3.321194 1.230271 14 H 1.097941 3.512811 2.077252 4.744473 2.676707 15 H 1.096969 2.850335 2.092792 4.214443 2.681534 16 H 2.757142 1.095912 3.362117 2.092023 2.811580 17 H 2.815569 1.094362 2.828643 2.082412 3.443431 18 H 3.192058 4.886957 1.893100 6.313186 5.659655 19 H 5.755436 3.190803 6.223144 1.893625 4.809335 20 H 4.038479 4.308850 5.440113 4.467791 1.893447 21 H 2.562398 3.244520 3.254228 3.886587 2.533916 6 7 8 9 10 6 C 0.000000 7 O 3.758658 0.000000 8 O 3.735219 6.468659 0.000000 9 O 2.386291 5.554914 5.118859 0.000000 10 O 1.434371 4.239349 4.176947 2.630735 0.000000 11 O 2.943759 2.177448 5.002967 5.117439 2.957465 12 O 2.884300 6.463772 2.182721 3.370125 2.988968 13 O 2.375429 5.281245 4.309356 2.180457 3.539537 14 H 2.177018 2.615929 5.833500 3.095652 2.683361 15 H 2.179691 2.549706 5.073129 3.674940 3.372075 16 H 2.171143 4.304551 2.591803 4.047934 3.343828 17 H 2.166563 3.988441 2.590501 4.420169 2.607571 18 H 4.499288 0.933209 6.924137 6.393405 4.836509 19 H 4.470509 7.375926 0.932875 5.561861 4.781582 20 H 3.227718 6.294190 5.666824 0.933097 3.558327 21 H 1.953695 4.312207 5.100330 2.380428 0.974947 11 12 13 14 15 11 O 0.000000 12 O 5.077704 0.000000 13 O 5.112309 3.344371 0.000000 14 H 3.043708 5.010170 3.392209 0.000000 15 H 3.124901 4.802492 2.818231 1.753221 0.000000 16 H 3.558279 3.087277 2.735332 3.765498 2.591391 17 H 2.420896 3.073226 3.927099 3.801676 3.232683 18 H 2.324283 7.079592 6.151859 3.480316 3.434740 19 H 5.848856 2.334835 4.861745 6.618443 5.929512 20 H 6.006852 3.872577 2.333074 3.784628 4.262907 21 H 3.385153 3.714622 3.748510 2.390710 3.541708 16 17 18 19 20 16 H 0.000000 17 H 1.748048 0.000000 18 H 4.918465 4.394132 0.000000 19 H 3.469153 3.462598 7.831282 0.000000 20 H 4.650802 5.229629 7.164529 6.032256 0.000000 21 H 4.081842 3.506623 4.949001 5.679376 3.275040 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531533 0.595245 -0.360179 2 6 0 -0.538101 -0.940003 -0.393581 3 6 0 2.546144 -0.435558 -0.040357 4 6 0 -1.948389 -1.219576 -0.054590 5 6 0 -0.745391 1.558854 -0.285603 6 6 0 0.068429 0.381380 0.138771 7 8 0 3.703479 -0.259580 -0.570516 8 8 0 -2.428205 -2.319357 -0.512918 9 8 0 -0.994820 2.471685 0.579804 10 8 0 0.085168 0.286721 1.569917 11 8 0 2.342752 -1.406180 0.684478 12 8 0 -2.646643 -0.465614 0.618536 13 8 0 -1.129018 1.681664 -1.448064 14 1 0 1.909764 1.539615 0.052837 15 1 0 1.521392 0.723672 -1.449557 16 1 0 -0.443055 -0.966001 -1.485055 17 1 0 0.057113 -1.779271 -0.020781 18 1 0 4.348708 -0.905573 -0.377512 19 1 0 -3.317078 -2.505127 -0.299263 20 1 0 -1.478324 3.210878 0.278992 21 1 0 0.454430 1.125035 1.903680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0695392 0.5845381 0.4558757 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 869.9256066365 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.008321629 A.U. after 13 cycles Convg = 0.9437D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.057317802 RMS 0.014932478 Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00411 0.01206 0.01210 0.01370 Eigenvalues --- 0.01430 0.01887 0.01986 0.02058 0.03672 Eigenvalues --- 0.03812 0.03972 0.03994 0.03995 0.05086 Eigenvalues --- 0.05344 0.05393 0.06251 0.07356 0.10314 Eigenvalues --- 0.10522 0.12526 0.13489 0.13565 0.16000 Eigenvalues --- 0.16001 0.16010 0.16673 0.17505 0.21220 Eigenvalues --- 0.22046 0.24680 0.24994 0.25000 0.25000 Eigenvalues --- 0.25682 0.26055 0.26226 0.27603 0.34220 Eigenvalues --- 0.34289 0.34298 0.34603 0.35314 0.37526 Eigenvalues --- 0.37872 0.40430 0.51242 0.61834 0.76578 Eigenvalues --- 0.76659 0.83362 0.92449 0.92819 0.94207 Eigenvalues --- 0.94339 1.021911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 3.12523 -1.38581 -0.73942 Cosine: 0.961 > 0.840 Length: 0.752 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.08449936 RMS(Int)= 0.00583867 Iteration 2 RMS(Cart)= 0.00723347 RMS(Int)= 0.00053989 Iteration 3 RMS(Cart)= 0.00003639 RMS(Int)= 0.00053926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053926 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79927 0.01928 0.03806 0.01287 0.05093 2.85020 R2 2.94904 -0.00585 -0.01153 -0.01359 -0.02511 2.92393 R3 2.07481 0.00148 0.00352 -0.00069 0.00283 2.07764 R4 2.07297 0.00107 0.00295 -0.00182 0.00112 2.07409 R5 2.79142 0.01752 0.03489 0.01079 0.04568 2.83710 R6 2.92592 -0.01321 -0.02987 -0.01695 -0.04681 2.87911 R7 2.07097 0.00058 0.00164 -0.00125 0.00039 2.07137 R8 2.06804 0.00065 0.00300 -0.00483 -0.00182 2.06622 R9 2.42847 0.05732 0.07558 0.00391 0.07949 2.50796 R10 2.32126 -0.00915 0.00271 -0.02391 -0.02120 2.30006 R11 2.42725 0.05683 0.07489 0.00389 0.07878 2.50604 R12 2.32145 -0.00806 0.00281 -0.02168 -0.01886 2.30259 R13 2.82123 0.02054 0.03817 0.02501 0.06318 2.88441 R14 2.42328 0.05306 0.07009 0.00403 0.07412 2.49740 R15 2.32488 -0.00872 0.00430 -0.02590 -0.02160 2.30328 R16 2.71057 -0.00297 -0.00169 -0.01341 -0.01510 2.69547 R17 1.76351 0.04088 0.06488 -0.00500 0.05988 1.82339 R18 1.76288 0.04083 0.06485 -0.00518 0.05967 1.82255 R19 1.76330 0.04069 0.06474 -0.00528 0.05946 1.82276 R20 1.84238 -0.00440 -0.00764 -0.00159 -0.00923 1.83316 A1 2.06891 -0.00859 -0.01689 -0.02662 -0.04344 2.02548 A2 1.85601 0.00554 0.01761 -0.00016 0.01693 1.87294 A3 1.87781 0.00271 0.00420 0.01951 0.02394 1.90174 A4 1.89714 -0.00017 -0.00333 -0.00337 -0.00672 1.89042 A5 1.90169 0.00351 0.00854 0.01457 0.02347 1.92516 A6 1.85048 -0.00257 -0.00996 -0.00220 -0.01232 1.83817 A7 2.04499 -0.01461 -0.02928 -0.05700 -0.08653 1.95845 A8 1.88270 0.00379 0.00294 0.01041 0.01296 1.89566 A9 1.87124 0.00934 0.02631 0.02280 0.04744 1.91868 A10 1.90572 0.00461 0.00632 0.02214 0.02837 1.93409 A11 1.90108 -0.00103 -0.00723 -0.00839 -0.01504 1.88603 A12 1.84826 -0.00091 0.00445 0.01694 0.02063 1.86889 A13 2.01804 -0.02454 -0.05956 -0.02445 -0.08404 1.93400 A14 2.16984 0.00689 0.01566 0.02967 0.04530 2.21514 A15 2.09528 0.01764 0.04399 -0.00537 0.03859 2.13387 A16 2.02285 -0.02108 -0.05254 -0.01662 -0.06933 1.95352 A17 2.15586 0.00430 0.01105 0.02018 0.03106 2.18692 A18 2.10447 0.01678 0.04152 -0.00342 0.03793 2.14240 A19 2.06648 -0.02301 -0.05356 -0.02889 -0.08379 1.98269 A20 2.11449 0.00147 0.00019 0.03041 0.02932 2.14381 A21 2.10128 0.02146 0.05245 -0.00400 0.04705 2.14833 A22 1.95443 -0.00036 -0.01240 0.01258 -0.00129 1.95314 A23 1.88820 -0.00395 -0.01605 -0.02498 -0.04236 1.84584 A24 1.89347 0.00490 0.02532 0.01969 0.04536 1.93884 A25 1.94102 -0.00100 -0.01172 -0.01982 -0.03236 1.90866 A26 1.86638 -0.00261 0.00167 -0.01547 -0.01342 1.85296 A27 1.91987 0.00338 0.01559 0.03036 0.04638 1.96625 A28 2.02925 -0.02601 -0.07590 -0.09482 -0.17072 1.85853 A29 2.03166 -0.02637 -0.07691 -0.09672 -0.17364 1.85802 A30 2.03437 -0.02636 -0.07588 -0.09863 -0.17451 1.85986 A31 1.86423 0.00374 0.01170 0.00553 0.01723 1.88146 D1 3.04493 0.00142 0.01429 0.05439 0.06874 3.11367 D2 -0.10417 0.00186 0.02463 0.03134 0.05598 -0.04818 D3 -1.09732 -0.00018 0.01292 0.03121 0.04394 -1.05338 D4 2.03678 0.00026 0.02326 0.00816 0.03118 2.06795 D5 0.87927 0.00072 0.01163 0.03751 0.04934 0.92861 D6 -2.26982 0.00116 0.02197 0.01446 0.03658 -2.23324 D7 -1.01451 -0.00012 0.12540 -0.13554 -0.00987 -1.02438 D8 3.12352 0.00411 0.16010 -0.10145 0.05846 -3.10120 D9 1.04127 -0.00045 0.13623 -0.13469 0.00206 1.04333 D10 -3.13473 -0.00120 0.11673 -0.11306 0.00357 -3.13116 D11 1.00330 0.00303 0.15142 -0.07897 0.07190 1.07520 D12 -1.07895 -0.00153 0.12756 -0.11220 0.01550 -1.06345 D13 1.13934 0.00007 0.12573 -0.11643 0.00934 1.14868 D14 -1.00581 0.00430 0.16042 -0.08234 0.07767 -0.92814 D15 -3.08806 -0.00026 0.13656 -0.11557 0.02127 -3.06679 D16 3.13695 0.00160 0.01604 0.04350 0.06032 -3.08591 D17 -0.00119 0.00198 0.03313 -0.00467 0.02921 0.02802 D18 0.97937 0.00293 0.02663 0.04673 0.07364 1.05301 D19 -2.15877 0.00330 0.04372 -0.00145 0.04253 -2.11624 D20 -1.00424 -0.00240 0.00767 0.01105 0.01770 -0.98655 D21 2.14080 -0.00202 0.02476 -0.03712 -0.01342 2.12738 D22 -3.08158 0.00528 0.20150 -0.11703 0.08507 -2.99651 D23 -0.96664 -0.00075 0.16329 -0.15434 0.00943 -0.95721 D24 1.12972 0.00115 0.17659 -0.13847 0.03891 1.16863 D25 -0.93576 0.00333 0.18874 -0.12705 0.06166 -0.87410 D26 1.17918 -0.00269 0.15053 -0.16436 -0.01398 1.16520 D27 -3.00764 -0.00079 0.16384 -0.14849 0.01550 -2.99214 D28 1.07502 0.00419 0.19354 -0.09945 0.09345 1.16847 D29 -3.09323 -0.00184 0.15534 -0.13677 0.01781 -3.07541 D30 -0.99687 0.00006 0.16864 -0.12090 0.04729 -0.94957 D31 -3.13770 -0.00022 0.00177 -0.01737 -0.01552 3.12996 D32 0.01105 -0.00060 -0.00789 0.00445 -0.00352 0.00753 D33 3.13617 0.00023 0.00780 -0.01913 -0.01128 3.12490 D34 -0.00877 -0.00016 -0.00860 0.02757 0.01891 0.01014 D35 -1.75386 -0.00219 0.00137 0.00515 0.00705 -1.74681 D36 2.37604 0.00160 0.03613 0.01926 0.05431 2.43034 D37 0.31164 0.00331 0.03136 0.03145 0.06261 0.37425 D38 1.34140 -0.00376 -0.02611 -0.05626 -0.08135 1.26005 D39 -0.81189 0.00003 0.00865 -0.04215 -0.03409 -0.84598 D40 -2.87628 0.00174 0.00387 -0.02996 -0.02579 -2.90208 D41 3.10318 -0.00009 -0.00817 -0.00937 -0.01812 3.08506 D42 0.00756 0.00201 0.01986 0.05060 0.07104 0.07859 D43 1.04557 0.00133 0.02830 0.13990 0.16928 1.21485 D44 -3.12654 0.00213 0.02844 0.15697 0.18540 -2.94115 D45 -1.01668 0.00127 0.02420 0.14103 0.16417 -0.85251 Item Value Threshold Converged? Maximum Force 0.057318 0.002500 NO RMS Force 0.014932 0.001667 NO Maximum Displacement 0.388256 0.010000 NO RMS Displacement 0.087071 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.544473 0.000000 3 C 1.508262 3.092160 0.000000 4 C 3.880932 1.501330 4.534983 0.000000 5 C 2.450855 2.488516 3.854650 2.906079 0.000000 6 C 1.547275 1.523561 2.592049 2.510892 1.526364 7 O 2.336342 4.292978 1.327157 5.772137 4.781884 8 O 4.887097 2.345139 5.306681 1.326139 4.151800 9 O 3.231812 3.567384 4.594597 3.748516 1.321567 10 O 2.452904 2.359236 3.034116 2.917108 2.458004 11 O 2.441651 3.071346 1.217138 4.377526 4.423297 12 O 4.338228 2.419288 5.200079 1.218478 2.760328 13 O 3.021969 2.900167 4.434878 3.251058 1.218843 14 H 1.099440 3.477863 2.114359 4.662955 2.666948 15 H 1.097563 2.845745 2.134318 4.174934 2.625478 16 H 2.724848 1.096120 3.295679 2.122729 2.794799 17 H 2.815239 1.093396 2.794355 2.137463 3.428065 18 H 3.165198 4.818371 1.849098 6.282233 5.609031 19 H 5.675720 3.168102 6.177195 1.847557 4.625131 20 H 3.950804 4.255473 5.390661 4.304255 1.844898 21 H 2.684134 3.202120 3.410148 3.710993 2.542669 6 7 8 9 10 6 C 0.000000 7 O 3.740428 0.000000 8 O 3.685884 6.505880 0.000000 9 O 2.385680 5.477021 5.056580 0.000000 10 O 1.426382 4.251562 4.083661 2.649043 0.000000 11 O 2.949053 2.228732 4.979307 5.138666 3.009597 12 O 2.812548 6.443768 2.234198 3.212624 2.926421 13 O 2.415089 5.207662 4.289370 2.234049 3.590277 14 H 2.161450 2.583501 5.785275 3.025387 2.701723 15 H 2.185694 2.555919 5.072000 3.606070 3.394565 16 H 2.170163 4.283868 2.614034 4.060311 3.322614 17 H 2.133007 4.034384 2.605511 4.391681 2.531008 18 H 4.433624 0.964896 6.899952 6.301291 4.783188 19 H 4.355152 7.403067 0.964452 5.375187 4.611007 20 H 3.204185 6.181692 5.555482 0.964560 3.603016 21 H 1.954881 4.461822 4.946456 2.282005 0.970066 11 12 13 14 15 11 O 0.000000 12 O 5.121936 0.000000 13 O 5.106876 3.242827 0.000000 14 H 3.099994 4.891896 3.350948 0.000000 15 H 3.163240 4.713633 2.725662 1.746720 0.000000 16 H 3.479236 3.109577 2.751553 3.742785 2.589846 17 H 2.377339 3.126124 3.943315 3.784959 3.280424 18 H 2.253074 7.023963 6.072375 3.452517 3.447793 19 H 5.836181 2.260760 4.753762 6.502627 5.883926 20 H 6.015279 3.675655 2.265311 3.702940 4.120429 21 H 3.579841 3.493434 3.751202 2.525017 3.638132 16 17 18 19 20 16 H 0.000000 17 H 1.760959 0.000000 18 H 4.844415 4.356847 0.000000 19 H 3.487756 3.481272 7.812605 0.000000 20 H 4.594823 5.174372 7.052409 5.792038 0.000000 21 H 4.073261 3.465573 5.053651 5.407829 3.231183 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499901 0.620202 -0.333185 2 6 0 -0.488971 -0.965455 -0.399685 3 6 0 2.535580 -0.435181 -0.035881 4 6 0 -1.941961 -1.153786 -0.072049 5 6 0 -0.786106 1.503094 -0.296293 6 6 0 0.068220 0.330056 0.176880 7 8 0 3.712824 -0.097837 -0.547389 8 8 0 -2.403847 -2.314128 -0.518042 9 8 0 -1.010778 2.406349 0.641892 10 8 0 0.050319 0.173885 1.594573 11 8 0 2.372914 -1.460779 0.599030 12 8 0 -2.630578 -0.366614 0.553136 13 8 0 -1.102149 1.662306 -1.462632 14 1 0 1.846729 1.557299 0.125430 15 1 0 1.487457 0.813330 -1.413551 16 1 0 -0.369946 -0.989905 -1.489050 17 1 0 0.095277 -1.795915 0.005906 18 1 0 4.325953 -0.805108 -0.313152 19 1 0 -3.330296 -2.359176 -0.253787 20 1 0 -1.509587 3.118440 0.224169 21 1 0 0.224789 1.041997 1.990767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0969022 0.5864449 0.4620328 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 871.2044835167 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.039893191 A.U. after 13 cycles Convg = 0.7535D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022982632 RMS 0.004942994 Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.25D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00400 0.01187 0.01219 0.01366 Eigenvalues --- 0.01418 0.01979 0.01983 0.02090 0.03873 Eigenvalues --- 0.03979 0.03994 0.03995 0.04314 0.05330 Eigenvalues --- 0.05441 0.05518 0.06214 0.07136 0.09584 Eigenvalues --- 0.10180 0.12890 0.13338 0.15995 0.16000 Eigenvalues --- 0.16003 0.16396 0.16605 0.17311 0.21939 Eigenvalues --- 0.22626 0.24214 0.24932 0.25000 0.25009 Eigenvalues --- 0.25301 0.26160 0.26254 0.29633 0.34222 Eigenvalues --- 0.34290 0.34301 0.34593 0.35013 0.37289 Eigenvalues --- 0.37825 0.40529 0.51292 0.61089 0.76578 Eigenvalues --- 0.76659 0.83224 0.92456 0.92822 0.94195 Eigenvalues --- 0.94339 1.027541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.19955 -0.19955 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.13601106 RMS(Int)= 0.01137823 Iteration 2 RMS(Cart)= 0.01510759 RMS(Int)= 0.00046588 Iteration 3 RMS(Cart)= 0.00014006 RMS(Int)= 0.00045784 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00045784 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85020 0.00561 0.01016 0.01378 0.02394 2.87414 R2 2.92393 0.00195 -0.00501 0.00873 0.00372 2.92764 R3 2.07764 -0.00011 0.00057 -0.00117 -0.00061 2.07704 R4 2.07409 -0.00085 0.00022 -0.00389 -0.00366 2.07043 R5 2.83710 0.00755 0.00912 0.01976 0.02888 2.86598 R6 2.87911 0.00647 -0.00934 0.03385 0.02451 2.90362 R7 2.07137 -0.00057 0.00008 -0.00252 -0.00244 2.06893 R8 2.06622 -0.00006 -0.00036 -0.00191 -0.00227 2.06395 R9 2.50796 0.02298 0.01586 0.03024 0.04611 2.55407 R10 2.30006 -0.00674 -0.00423 -0.01053 -0.01476 2.28529 R11 2.50604 0.02155 0.01572 0.02828 0.04400 2.55004 R12 2.30259 -0.00638 -0.00376 -0.00973 -0.01349 2.28910 R13 2.88441 0.00629 0.01261 0.01890 0.03151 2.91592 R14 2.49740 0.02280 0.01479 0.03048 0.04527 2.54267 R15 2.30328 -0.00632 -0.00431 -0.01072 -0.01503 2.28825 R16 2.69547 -0.00601 -0.00301 -0.02044 -0.02345 2.67202 R17 1.82339 0.01105 0.01195 0.01567 0.02762 1.85101 R18 1.82255 0.01129 0.01191 0.01603 0.02794 1.85049 R19 1.82276 0.01122 0.01186 0.01583 0.02770 1.85045 R20 1.83316 0.00062 -0.00184 0.00198 0.00014 1.83330 A1 2.02548 0.00087 -0.00867 0.00225 -0.00641 2.01907 A2 1.87294 -0.00037 0.00338 -0.00862 -0.00532 1.86762 A3 1.90174 -0.00097 0.00478 -0.01028 -0.00546 1.89628 A4 1.89042 0.00029 -0.00134 0.01069 0.00930 1.89973 A5 1.92516 0.00004 0.00468 -0.00040 0.00431 1.92947 A6 1.83817 0.00009 -0.00246 0.00698 0.00443 1.84260 A7 1.95845 0.00426 -0.01727 0.01864 0.00133 1.95979 A8 1.89566 -0.00214 0.00259 -0.01528 -0.01275 1.88291 A9 1.91868 -0.00138 0.00947 -0.01422 -0.00507 1.91361 A10 1.93409 -0.00082 0.00566 0.00232 0.00795 1.94204 A11 1.88603 -0.00101 -0.00300 0.00277 -0.00016 1.88587 A12 1.86889 0.00095 0.00412 0.00514 0.00907 1.87795 A13 1.93400 -0.00211 -0.01677 0.00203 -0.01511 1.91889 A14 2.21514 0.00159 0.00904 0.00768 0.01634 2.23148 A15 2.13387 0.00055 0.00770 -0.00877 -0.00144 2.13242 A16 1.95352 -0.00129 -0.01384 0.00653 -0.00912 1.94440 A17 2.18692 0.00240 0.00620 0.01115 0.01549 2.20242 A18 2.14240 -0.00105 0.00757 -0.01480 -0.00902 2.13338 A19 1.98269 -0.00332 -0.01672 -0.00337 -0.02165 1.96104 A20 2.14381 0.00182 0.00585 0.01746 0.02176 2.16557 A21 2.14833 0.00170 0.00939 -0.00041 0.00741 2.15574 A22 1.95314 -0.00052 -0.00026 0.01195 0.01147 1.96461 A23 1.84584 -0.00069 -0.00845 -0.00940 -0.01815 1.82770 A24 1.93884 0.00028 0.00905 -0.01166 -0.00270 1.93614 A25 1.90866 0.00106 -0.00646 0.01629 0.00978 1.91844 A26 1.85296 0.00076 -0.00268 0.00790 0.00529 1.85825 A27 1.96625 -0.00090 0.00926 -0.01451 -0.00532 1.96094 A28 1.85853 0.00065 -0.03407 0.01521 -0.01886 1.83967 A29 1.85802 0.00103 -0.03465 0.01804 -0.01661 1.84141 A30 1.85986 0.00163 -0.03482 0.02144 -0.01339 1.84647 A31 1.88146 0.00091 0.00344 0.00294 0.00638 1.88784 D1 3.11367 -0.00015 0.01372 0.01786 0.03151 -3.13800 D2 -0.04818 0.00101 0.01117 0.07051 0.08176 0.03358 D3 -1.05338 0.00052 0.00877 0.02662 0.03529 -1.01808 D4 2.06795 0.00167 0.00622 0.07927 0.08554 2.15349 D5 0.92861 -0.00005 0.00985 0.02531 0.03511 0.96372 D6 -2.23324 0.00110 0.00730 0.07796 0.08535 -2.14789 D7 -1.02438 0.00070 -0.00197 0.06403 0.06207 -0.96230 D8 -3.10120 0.00014 0.01167 0.04363 0.05531 -3.04589 D9 1.04333 0.00151 0.00041 0.07408 0.07456 1.11789 D10 -3.13116 0.00038 0.00071 0.06556 0.06625 -3.06491 D11 1.07520 -0.00019 0.01435 0.04516 0.05949 1.13469 D12 -1.06345 0.00118 0.00309 0.07561 0.07873 -0.98472 D13 1.14868 0.00009 0.00186 0.05146 0.05328 1.20196 D14 -0.92814 -0.00047 0.01550 0.03106 0.04652 -0.88162 D15 -3.06679 0.00090 0.00425 0.06151 0.06576 -3.00103 D16 -3.08591 -0.00036 0.01204 0.00294 0.01493 -3.07099 D17 0.02802 0.00205 0.00583 0.11840 0.12456 0.15257 D18 1.05301 -0.00064 0.01470 -0.00163 0.01293 1.06594 D19 -2.11624 0.00177 0.00849 0.11383 0.12255 -1.99369 D20 -0.98655 0.00022 0.00353 0.00898 0.01214 -0.97441 D21 2.12738 0.00263 -0.00268 0.12445 0.12177 2.24915 D22 -2.99651 0.00129 0.01698 0.17252 0.18961 -2.80690 D23 -0.95721 0.00079 0.00188 0.17832 0.18030 -0.77691 D24 1.16863 0.00076 0.00776 0.17472 0.18263 1.35126 D25 -0.87410 0.00092 0.01230 0.16753 0.17981 -0.69429 D26 1.16520 0.00042 -0.00279 0.17332 0.17049 1.33570 D27 -2.99214 0.00039 0.00309 0.16972 0.17282 -2.81932 D28 1.16847 0.00102 0.01865 0.17668 0.19522 1.36369 D29 -3.07541 0.00051 0.00355 0.18247 0.18591 -2.88951 D30 -0.94957 0.00049 0.00944 0.17887 0.18824 -0.76134 D31 3.12996 0.00045 -0.00310 0.02262 0.01929 -3.13393 D32 0.00753 -0.00066 -0.00070 -0.02737 -0.02784 -0.02031 D33 3.12490 0.00131 -0.00225 0.06096 0.05799 -3.10030 D34 0.01014 -0.00109 0.00377 -0.05155 -0.04705 -0.03691 D35 -1.74681 -0.00041 0.00141 -0.01170 -0.01036 -1.75717 D36 2.43034 0.00005 0.01084 -0.02922 -0.01867 2.41167 D37 0.37425 -0.00105 0.01249 -0.04082 -0.02841 0.34584 D38 1.26005 0.00129 -0.01623 0.09785 0.08185 1.34190 D39 -0.84598 0.00174 -0.00680 0.08033 0.07354 -0.77244 D40 -2.90208 0.00065 -0.00515 0.06873 0.06379 -2.83828 D41 3.08506 0.00096 -0.00362 0.05941 0.05541 3.14047 D42 0.07859 -0.00075 0.01418 -0.05203 -0.03747 0.04112 D43 1.21485 0.00103 0.03378 0.14381 0.17778 1.39263 D44 -2.94115 0.00103 0.03700 0.15662 0.19360 -2.74754 D45 -0.85251 0.00231 0.03276 0.17338 0.20596 -0.64654 Item Value Threshold Converged? Maximum Force 0.022983 0.002500 NO RMS Force 0.004943 0.001667 NO Maximum Displacement 0.706863 0.010000 NO RMS Displacement 0.137137 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.566695 0.000000 3 C 1.520930 3.081798 0.000000 4 C 3.889981 1.516611 4.576855 0.000000 5 C 2.448658 2.521386 3.865350 2.850684 0.000000 6 C 1.549243 1.536531 2.599204 2.535470 1.543039 7 O 2.354209 4.325384 1.351556 5.826529 4.794885 8 O 4.920912 2.369582 5.346065 1.349422 4.149099 9 O 3.237274 3.600363 4.626205 3.737870 1.345525 10 O 2.442280 2.364777 3.066312 3.048315 2.457614 11 O 2.456234 3.013936 1.209326 4.444221 4.447162 12 O 4.330539 2.436583 5.282843 1.211338 2.600899 13 O 3.067283 2.924462 4.470226 3.069418 1.210891 14 H 1.099120 3.501142 2.121129 4.684885 2.696481 15 H 1.095623 2.895495 2.139937 4.140084 2.596608 16 H 2.689963 1.094830 3.132721 2.125679 2.916272 17 H 2.934681 1.092196 2.920477 2.146294 3.444413 18 H 3.189863 4.832604 1.868024 6.346478 5.630976 19 H 5.701990 3.198835 6.244072 1.867171 4.577151 20 H 3.982311 4.291897 5.443573 4.240616 1.867238 21 H 2.761023 3.187547 3.581816 3.728121 2.468073 6 7 8 9 10 6 C 0.000000 7 O 3.761874 0.000000 8 O 3.725706 6.573996 0.000000 9 O 2.402298 5.499233 5.081397 0.000000 10 O 1.413972 4.278103 4.195346 2.630320 0.000000 11 O 2.967750 2.242788 5.006153 5.208339 3.120114 12 O 2.855072 6.504102 2.243210 3.163751 3.209622 13 O 2.437437 5.267559 4.185386 2.252982 3.582337 14 H 2.169871 2.573432 5.827652 3.052270 2.666837 15 H 2.189115 2.574232 5.087679 3.586759 3.380587 16 H 2.186352 4.177886 2.626439 4.184366 3.309712 17 H 2.143346 4.224173 2.613680 4.368073 2.461281 18 H 4.458646 0.979513 6.962395 6.342950 4.832082 19 H 4.399541 7.482429 0.979237 5.373236 4.782008 20 H 3.232539 6.231402 5.537663 0.979218 3.594371 21 H 1.948280 4.628490 4.965433 2.147717 0.970140 11 12 13 14 15 11 O 0.000000 12 O 5.299279 0.000000 13 O 5.112781 2.827640 0.000000 14 H 3.130609 4.914663 3.444393 0.000000 15 H 3.146552 4.583184 2.763976 1.747872 0.000000 16 H 3.207820 3.077717 2.922057 3.740179 2.617051 17 H 2.431306 3.167124 3.986994 3.858879 3.465488 18 H 2.257285 7.124620 6.127225 3.461466 3.467454 19 H 5.932829 2.259037 4.543365 6.542423 5.853758 20 H 6.092448 3.495466 2.282011 3.772418 4.124187 21 H 3.833837 3.611625 3.677123 2.602759 3.672100 16 17 18 19 20 16 H 0.000000 17 H 1.764831 0.000000 18 H 4.686508 4.528752 0.000000 19 H 3.492904 3.513671 7.905209 0.000000 20 H 4.750829 5.161855 7.119035 5.712380 0.000000 21 H 4.069643 3.416222 5.259919 5.454838 3.110113 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496124 0.629121 -0.347424 2 6 0 -0.444791 -1.043895 -0.199796 3 6 0 2.568278 -0.411371 -0.062662 4 6 0 -1.948336 -1.150886 -0.032426 5 6 0 -0.811198 1.448215 -0.311690 6 6 0 0.094299 0.326533 0.238651 7 8 0 3.739302 -0.031203 -0.620228 8 8 0 -2.391191 -2.388177 -0.338906 9 8 0 -1.032128 2.418394 0.594058 10 8 0 0.130591 0.309529 1.652055 11 8 0 2.448868 -1.455374 0.535891 12 8 0 -2.702707 -0.246235 0.250190 13 8 0 -1.238908 1.480716 -1.444061 14 1 0 1.855406 1.582263 0.065492 15 1 0 1.435289 0.782110 -1.430607 16 1 0 -0.208089 -1.246538 -1.249349 17 1 0 0.047199 -1.809942 0.403537 18 1 0 4.374234 -0.745100 -0.404221 19 1 0 -3.364638 -2.349821 -0.239725 20 1 0 -1.609284 3.072266 0.148850 21 1 0 0.113008 1.227258 1.966117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1191664 0.5752481 0.4535807 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 868.1620081408 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.042060611 A.U. after 15 cycles Convg = 0.4343D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007865073 RMS 0.002253392 Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.59D-01 RLast= 7.51D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00238 0.00551 0.00972 0.01241 0.01355 Eigenvalues --- 0.01459 0.01959 0.01975 0.03295 0.03905 Eigenvalues --- 0.03979 0.03994 0.03996 0.04583 0.05249 Eigenvalues --- 0.05424 0.05514 0.06251 0.07136 0.09579 Eigenvalues --- 0.10133 0.12972 0.13311 0.15895 0.16001 Eigenvalues --- 0.16003 0.16138 0.16579 0.17475 0.21202 Eigenvalues --- 0.22277 0.23159 0.24985 0.24994 0.25132 Eigenvalues --- 0.25204 0.26127 0.26181 0.29565 0.33850 Eigenvalues --- 0.34240 0.34293 0.34380 0.34674 0.37160 Eigenvalues --- 0.37801 0.40562 0.51296 0.54751 0.76578 Eigenvalues --- 0.76659 0.82444 0.92456 0.92821 0.94272 Eigenvalues --- 0.94342 1.027501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.918 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.62753 0.37247 Cosine: 0.918 > 0.500 Length: 1.089 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.16246376 RMS(Int)= 0.01139518 Iteration 2 RMS(Cart)= 0.02006843 RMS(Int)= 0.00016289 Iteration 3 RMS(Cart)= 0.00023488 RMS(Int)= 0.00010796 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87414 -0.00170 -0.00615 0.01934 0.01319 2.88733 R2 2.92764 0.00060 -0.00095 0.00609 0.00514 2.93278 R3 2.07704 -0.00062 0.00016 -0.00110 -0.00094 2.07610 R4 2.07043 0.00048 0.00094 -0.00223 -0.00129 2.06914 R5 2.86598 0.00054 -0.00741 0.02670 0.01929 2.88527 R6 2.90362 0.00107 -0.00629 0.02401 0.01772 2.92134 R7 2.06893 -0.00006 0.00063 -0.00201 -0.00139 2.06754 R8 2.06395 -0.00023 0.00058 -0.00118 -0.00060 2.06335 R9 2.55407 0.00475 -0.01184 0.04135 0.02951 2.58358 R10 2.28529 0.00099 0.00379 -0.01162 -0.00783 2.27747 R11 2.55004 0.00316 -0.01130 0.03890 0.02760 2.57764 R12 2.28910 0.00082 0.00346 -0.01086 -0.00740 2.28170 R13 2.91592 0.00051 -0.00809 0.02688 0.01879 2.93471 R14 2.54267 0.00592 -0.01162 0.04088 0.02925 2.57193 R15 2.28825 -0.00244 0.00386 -0.01277 -0.00891 2.27934 R16 2.67202 0.00178 0.00602 -0.01656 -0.01054 2.66148 R17 1.85101 -0.00276 -0.00709 0.02203 0.01494 1.86595 R18 1.85049 -0.00281 -0.00717 0.02227 0.01509 1.86558 R19 1.85045 -0.00290 -0.00711 0.02212 0.01501 1.86546 R20 1.83330 0.00061 -0.00004 0.00058 0.00055 1.83385 A1 2.01907 0.00024 0.00164 -0.00133 0.00029 2.01937 A2 1.86762 0.00052 0.00137 0.00167 0.00303 1.87065 A3 1.89628 -0.00099 0.00140 -0.01403 -0.01263 1.88366 A4 1.89973 -0.00068 -0.00239 0.00710 0.00470 1.90443 A5 1.92947 0.00059 -0.00111 0.00335 0.00222 1.93169 A6 1.84260 0.00034 -0.00114 0.00384 0.00271 1.84531 A7 1.95979 0.00787 -0.00034 0.02835 0.02797 1.98776 A8 1.88291 -0.00020 0.00327 -0.00436 -0.00130 1.88162 A9 1.91361 -0.00465 0.00130 -0.02196 -0.02060 1.89301 A10 1.94204 -0.00271 -0.00204 0.00197 -0.00022 1.94182 A11 1.88587 -0.00133 0.00004 -0.00713 -0.00693 1.87895 A12 1.87795 0.00068 -0.00233 0.00168 -0.00069 1.87726 A13 1.91889 -0.00009 0.00388 -0.01551 -0.01158 1.90731 A14 2.23148 -0.00105 -0.00419 0.01404 0.00990 2.24138 A15 2.13242 0.00117 0.00037 0.00072 0.00115 2.13358 A16 1.94440 -0.00334 0.00234 -0.01650 -0.01373 1.93067 A17 2.20242 0.00371 -0.00398 0.02325 0.01970 2.22212 A18 2.13338 -0.00002 0.00232 -0.00771 -0.00499 2.12839 A19 1.96104 -0.00217 0.00556 -0.02410 -0.01865 1.94239 A20 2.16557 0.00140 -0.00559 0.01854 0.01282 2.17839 A21 2.15574 0.00058 -0.00190 0.00439 0.00239 2.15813 A22 1.96461 -0.00070 -0.00295 -0.00139 -0.00428 1.96033 A23 1.82770 -0.00278 0.00466 -0.02493 -0.02022 1.80747 A24 1.93614 0.00152 0.00069 0.00258 0.00328 1.93942 A25 1.91844 0.00305 -0.00251 0.01743 0.01481 1.93326 A26 1.85825 -0.00151 -0.00136 0.00842 0.00703 1.86528 A27 1.96094 0.00052 0.00136 -0.00211 -0.00084 1.96010 A28 1.83967 0.00204 0.00484 -0.00932 -0.00448 1.83519 A29 1.84141 0.00162 0.00426 -0.00839 -0.00413 1.83728 A30 1.84647 0.00232 0.00344 -0.00254 0.00090 1.84737 A31 1.88784 -0.00017 -0.00164 0.00621 0.00457 1.89241 D1 -3.13800 0.00129 -0.00809 0.05001 0.04194 -3.09606 D2 0.03358 0.00006 -0.02099 0.07882 0.05783 0.09141 D3 -1.01808 0.00096 -0.00906 0.05953 0.05048 -0.96760 D4 2.15349 -0.00027 -0.02196 0.08834 0.06638 2.21987 D5 0.96372 0.00114 -0.00901 0.05808 0.04906 1.01278 D6 -2.14789 -0.00009 -0.02191 0.08688 0.06495 -2.08293 D7 -0.96230 0.00129 -0.01594 0.16725 0.15136 -0.81095 D8 -3.04589 -0.00029 -0.01420 0.16251 0.14827 -2.89762 D9 1.11789 -0.00005 -0.01914 0.17882 0.15970 1.27759 D10 -3.06491 0.00097 -0.01701 0.16059 0.14362 -2.92129 D11 1.13469 -0.00062 -0.01527 0.15586 0.14053 1.27522 D12 -0.98472 -0.00037 -0.02021 0.17216 0.15196 -0.83276 D13 1.20196 0.00062 -0.01368 0.15000 0.13636 1.33832 D14 -0.88162 -0.00096 -0.01194 0.14526 0.13327 -0.74835 D15 -3.00103 -0.00071 -0.01688 0.16157 0.14470 -2.85633 D16 -3.07099 0.00187 -0.00383 0.04194 0.03827 -3.03271 D17 0.15257 -0.00296 -0.03198 0.05577 0.02381 0.17638 D18 1.06594 0.00031 -0.00332 0.02406 0.02081 1.08676 D19 -1.99369 -0.00453 -0.03146 0.03790 0.00635 -1.98733 D20 -0.97441 0.00214 -0.00312 0.03643 0.03331 -0.94110 D21 2.24915 -0.00270 -0.03126 0.05027 0.01885 2.26800 D22 -2.80690 -0.00342 -0.04868 -0.17360 -0.22231 -3.02921 D23 -0.77691 -0.00533 -0.04629 -0.19423 -0.24061 -1.01752 D24 1.35126 -0.00387 -0.04689 -0.18162 -0.22850 1.12276 D25 -0.69429 -0.00009 -0.04616 -0.15795 -0.20406 -0.89835 D26 1.33570 -0.00200 -0.04377 -0.17858 -0.22236 1.11334 D27 -2.81932 -0.00054 -0.04437 -0.16597 -0.21025 -3.02957 D28 1.36369 -0.00164 -0.05012 -0.15913 -0.20925 1.15444 D29 -2.88951 -0.00355 -0.04773 -0.17976 -0.22755 -3.11706 D30 -0.76134 -0.00209 -0.04832 -0.16715 -0.21544 -0.97678 D31 -3.13393 -0.00049 -0.00495 0.01049 0.00556 -3.12837 D32 -0.02031 0.00062 0.00715 -0.01609 -0.00896 -0.02927 D33 -3.10030 -0.00221 -0.01489 0.01143 -0.00318 -3.10348 D34 -0.03691 0.00261 0.01208 -0.00005 0.01175 -0.02515 D35 -1.75717 0.00070 0.00266 -0.00052 0.00216 -1.75501 D36 2.41167 0.00154 0.00479 0.00648 0.01139 2.42306 D37 0.34584 0.00108 0.00729 -0.01430 -0.00692 0.33892 D38 1.34190 -0.00429 -0.02101 -0.03056 -0.05170 1.29020 D39 -0.77244 -0.00345 -0.01888 -0.02356 -0.04247 -0.81491 D40 -2.83828 -0.00392 -0.01638 -0.04433 -0.06077 -2.89905 D41 3.14047 -0.00225 -0.01423 -0.00727 -0.02126 3.11920 D42 0.04112 0.00268 0.00962 0.02216 0.03155 0.07267 D43 1.39263 0.00053 -0.04564 0.16733 0.12166 1.51429 D44 -2.74754 -0.00038 -0.04970 0.17260 0.12294 -2.62460 D45 -0.64654 0.00269 -0.05288 0.19826 0.14537 -0.50118 Item Value Threshold Converged? Maximum Force 0.007865 0.002500 NO RMS Force 0.002253 0.001667 NO Maximum Displacement 0.583951 0.010000 NO RMS Displacement 0.175682 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.573058 0.000000 3 C 1.527911 3.012884 0.000000 4 C 3.946599 1.526817 4.502340 0.000000 5 C 2.439382 2.550314 3.854635 3.049205 0.000000 6 C 1.551961 1.545907 2.607645 2.575421 1.552984 7 O 2.362880 4.307551 1.367174 5.819050 4.785949 8 O 4.951817 2.378771 5.207140 1.364029 4.331645 9 O 3.224653 3.632190 4.661130 3.891345 1.361005 10 O 2.442819 2.374291 3.159998 2.958993 2.460818 11 O 2.464881 2.876091 1.205183 4.246564 4.439192 12 O 4.448736 2.454439 5.269251 1.207422 2.930450 13 O 3.036098 2.981427 4.394736 3.407744 1.206177 14 H 1.098622 3.501997 2.129115 4.740673 2.761031 15 H 1.094942 2.966233 2.136172 4.312074 2.522796 16 H 2.772722 1.094097 3.163003 2.133077 2.838416 17 H 2.831756 1.091879 2.709781 2.139907 3.479316 18 H 3.205160 4.791553 1.884070 6.286168 5.627284 19 H 5.762845 3.215884 6.123879 1.882664 4.820936 20 H 3.969689 4.343558 5.464401 4.470906 1.886943 21 H 2.822353 3.175898 3.774451 3.611478 2.429566 6 7 8 9 10 6 C 0.000000 7 O 3.776473 0.000000 8 O 3.761550 6.507737 0.000000 9 O 2.408113 5.509372 5.246426 0.000000 10 O 1.408392 4.335109 4.138851 2.618106 0.000000 11 O 2.986521 2.253851 4.703345 5.287262 3.312011 12 O 2.927466 6.560344 2.249760 3.420651 3.067475 13 O 2.450591 5.201714 4.506716 2.264195 3.590354 14 H 2.175376 2.556963 5.853894 3.095711 2.611711 15 H 2.192616 2.586976 5.252054 3.489262 3.367743 16 H 2.193935 4.285297 2.638399 4.124133 3.334121 17 H 2.146144 4.046691 2.584850 4.440278 2.560157 18 H 4.481080 0.987418 6.819527 6.380385 4.931858 19 H 4.451482 7.439424 0.987225 5.591580 4.698757 20 H 3.249430 6.226611 5.785256 0.987161 3.593473 21 H 1.946627 4.787041 4.882476 2.072077 0.970430 11 12 13 14 15 11 O 0.000000 12 O 5.162729 0.000000 13 O 5.012580 3.358165 0.000000 14 H 3.155697 5.049070 3.501588 0.000000 15 H 3.126218 4.820803 2.668777 1.748726 0.000000 16 H 3.135265 3.089076 2.831240 3.822425 2.765981 17 H 2.162987 3.171055 4.013567 3.739691 3.416150 18 H 2.269372 7.125895 6.049185 3.460278 3.478826 19 H 5.639176 2.264201 4.971179 6.604040 6.062487 20 H 6.149081 3.876816 2.300693 3.830745 4.014270 21 H 4.120214 3.429111 3.635190 2.650721 3.668434 16 17 18 19 20 16 H 0.000000 17 H 1.763538 0.000000 18 H 4.765633 4.329236 0.000000 19 H 3.510553 3.495257 7.776752 0.000000 20 H 4.682866 5.248064 7.136922 6.043428 0.000000 21 H 4.058518 3.504726 5.473781 5.338740 3.038959 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532194 0.656200 -0.190716 2 6 0 -0.464514 -0.962830 -0.302622 3 6 0 2.501003 -0.512713 -0.018771 4 6 0 -1.949144 -1.196121 -0.033142 5 6 0 -0.720567 1.573553 -0.375417 6 6 0 0.066102 0.384135 0.239558 7 8 0 3.757908 -0.114214 -0.380092 8 8 0 -2.314582 -2.453952 -0.413791 9 8 0 -0.984957 2.527080 0.559046 10 8 0 -0.050231 0.334499 1.642260 11 8 0 2.258668 -1.641819 0.325989 12 8 0 -2.751397 -0.397068 0.386109 13 8 0 -0.976292 1.697414 -1.547648 14 1 0 1.929392 1.495873 0.395931 15 1 0 1.574835 0.978232 -1.236362 16 1 0 -0.302887 -1.047545 -1.381394 17 1 0 0.103945 -1.760829 0.179304 18 1 0 4.326568 -0.912220 -0.258412 19 1 0 -3.284989 -2.506502 -0.240125 20 1 0 -1.463273 3.246817 0.081888 21 1 0 -0.186987 1.237302 1.970860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0225416 0.5958256 0.4479793 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.2233117043 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.041945667 A.U. after 15 cycles Convg = 0.4364D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012144344 RMS 0.003686425 Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.40D-02 RLast= 8.49D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00361 0.00633 0.00959 0.01245 0.01358 Eigenvalues --- 0.01490 0.01966 0.02047 0.02721 0.03951 Eigenvalues --- 0.03977 0.03994 0.03995 0.04520 0.05259 Eigenvalues --- 0.05454 0.05506 0.06338 0.07411 0.09836 Eigenvalues --- 0.10150 0.13111 0.13288 0.15968 0.16000 Eigenvalues --- 0.16003 0.16525 0.17121 0.17601 0.22003 Eigenvalues --- 0.22810 0.24379 0.24963 0.25004 0.25201 Eigenvalues --- 0.25824 0.26147 0.28855 0.30657 0.34181 Eigenvalues --- 0.34291 0.34330 0.34516 0.35343 0.37297 Eigenvalues --- 0.38604 0.40520 0.51294 0.56664 0.76578 Eigenvalues --- 0.76660 0.81792 0.92437 0.92827 0.94208 Eigenvalues --- 0.94339 1.027611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.45399 0.18412 0.36189 Cosine: 0.912 > 0.840 Length: 0.977 GDIIS step was calculated using 3 of the last 6 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.08732916 RMS(Int)= 0.00322452 Iteration 2 RMS(Cart)= 0.00507928 RMS(Int)= 0.00004935 Iteration 3 RMS(Cart)= 0.00001132 RMS(Int)= 0.00004899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004899 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88733 -0.00278 -0.00918 0.00533 -0.00384 2.88349 R2 2.93278 0.00431 -0.00240 0.00741 0.00501 2.93779 R3 2.07610 -0.00133 0.00042 -0.00146 -0.00104 2.07506 R4 2.06914 0.00084 0.00117 0.00005 0.00122 2.07036 R5 2.88527 -0.00912 -0.01213 0.00434 -0.00780 2.87747 R6 2.92134 -0.00808 -0.01072 0.00153 -0.00920 2.91214 R7 2.06754 0.00051 0.00095 -0.00030 0.00065 2.06819 R8 2.06335 -0.00145 0.00066 -0.00120 -0.00053 2.06282 R9 2.58358 -0.00656 -0.01897 0.01389 -0.00507 2.57851 R10 2.27747 0.00524 0.00556 -0.00224 0.00332 2.28079 R11 2.57764 -0.00584 -0.01792 0.01306 -0.00486 2.57278 R12 2.28170 0.00520 0.00516 -0.00209 0.00308 2.28477 R13 2.93471 -0.00523 -0.01253 0.00614 -0.00639 2.92832 R14 2.57193 -0.00390 -0.01871 0.01449 -0.00422 2.56771 R15 2.27934 0.00168 0.00596 -0.00373 0.00223 2.28157 R16 2.66148 0.00347 0.00824 -0.00302 0.00521 2.66669 R17 1.86595 -0.00970 -0.01050 0.00485 -0.00565 1.86030 R18 1.86558 -0.01012 -0.01061 0.00480 -0.00581 1.85977 R19 1.86546 -0.00988 -0.01054 0.00484 -0.00570 1.85977 R20 1.83385 -0.00006 -0.00020 0.00027 0.00007 1.83392 A1 2.01937 0.01214 0.00125 0.01600 0.01725 2.03661 A2 1.87065 -0.00438 0.00016 -0.00556 -0.00537 1.86528 A3 1.88366 -0.00373 0.00513 -0.00794 -0.00286 1.88080 A4 1.90443 -0.00420 -0.00343 -0.00582 -0.00922 1.89521 A5 1.93169 -0.00286 -0.00160 0.00055 -0.00107 1.93062 A6 1.84531 0.00226 -0.00178 0.00149 -0.00029 1.84502 A7 1.98776 -0.01012 -0.00911 0.00383 -0.00529 1.98247 A8 1.88162 0.00242 0.00308 -0.00308 0.00006 1.88168 A9 1.89301 0.00408 0.00757 -0.00249 0.00508 1.89809 A10 1.94182 0.00249 -0.00159 -0.00122 -0.00281 1.93900 A11 1.87895 0.00313 0.00222 0.00255 0.00472 1.88367 A12 1.87726 -0.00159 -0.00168 0.00022 -0.00141 1.87585 A13 1.90731 -0.00120 0.00682 -0.00783 -0.00106 1.90625 A14 2.24138 0.00346 -0.00655 0.00880 0.00220 2.24358 A15 2.13358 -0.00217 -0.00006 -0.00014 -0.00026 2.13332 A16 1.93067 -0.00105 0.00624 -0.00886 -0.00277 1.92790 A17 2.22212 -0.00304 -0.00946 0.00776 -0.00185 2.22027 A18 2.12839 0.00422 0.00346 0.00323 0.00654 2.13493 A19 1.94239 0.00102 0.01042 -0.00943 0.00098 1.94337 A20 2.17839 0.00040 -0.00860 0.00638 -0.00224 2.17616 A21 2.15813 -0.00138 -0.00230 0.00096 -0.00135 2.15678 A22 1.96033 0.00459 -0.00105 0.00576 0.00466 1.96499 A23 1.80747 0.00240 0.01018 -0.00690 0.00331 1.81078 A24 1.93942 -0.00311 -0.00047 0.00162 0.00121 1.94063 A25 1.93326 -0.00675 -0.00672 -0.00648 -0.01320 1.92006 A26 1.86528 0.00134 -0.00332 0.00665 0.00332 1.86860 A27 1.96010 0.00148 0.00138 -0.00105 0.00043 1.96054 A28 1.83519 0.00202 0.00536 0.00166 0.00702 1.84221 A29 1.83728 0.00045 0.00478 -0.00068 0.00410 1.84138 A30 1.84737 0.00256 0.00252 0.00565 0.00817 1.85554 A31 1.89241 -0.00038 -0.00278 0.00214 -0.00064 1.89177 D1 -3.09606 0.00200 -0.01984 0.04231 0.02251 -3.07355 D2 0.09141 -0.00031 -0.03537 0.02163 -0.01379 0.07762 D3 -0.96760 0.00130 -0.02333 0.04119 0.01790 -0.94970 D4 2.21987 -0.00100 -0.03886 0.02051 -0.01840 2.20147 D5 1.01278 -0.00000 -0.02284 0.03641 0.01362 1.02640 D6 -2.08293 -0.00231 -0.03837 0.01572 -0.02268 -2.10561 D7 -0.81095 -0.00467 -0.06078 -0.08421 -0.14502 -0.95597 D8 -2.89762 -0.00041 -0.05839 -0.07520 -0.13362 -3.03124 D9 1.27759 -0.00200 -0.06603 -0.07069 -0.13673 1.14085 D10 -2.92129 -0.00412 -0.05921 -0.08354 -0.14275 -3.06404 D11 1.27522 0.00015 -0.05682 -0.07453 -0.13135 1.14387 D12 -0.83276 -0.00144 -0.06446 -0.07002 -0.13446 -0.96722 D13 1.33832 -0.00275 -0.05420 -0.08223 -0.13642 1.20190 D14 -0.74835 0.00151 -0.05182 -0.07322 -0.12502 -0.87337 D15 -2.85633 -0.00008 -0.05945 -0.06871 -0.12813 -2.98446 D16 -3.03271 0.00095 -0.01521 0.04005 0.02487 -3.00784 D17 0.17638 -0.00146 -0.03358 0.00425 -0.02939 0.14699 D18 1.08676 0.00285 -0.00928 0.04132 0.03205 1.11880 D19 -1.98733 0.00044 -0.02765 0.00551 -0.02222 -2.00955 D20 -0.94110 0.00131 -0.01306 0.04399 0.03102 -0.91008 D21 2.26800 -0.00110 -0.03143 0.00818 -0.02325 2.24475 D22 -3.02921 0.00135 0.03051 -0.00207 0.02846 -3.00074 D23 -1.01752 0.00288 0.03824 -0.01122 0.02705 -0.99048 D24 1.12276 0.00149 0.03393 -0.01213 0.02179 1.14455 D25 -0.89835 -0.00100 0.02680 -0.00425 0.02255 -0.87581 D26 1.11334 0.00052 0.03453 -0.01340 0.02113 1.13446 D27 -3.02957 -0.00086 0.03022 -0.01431 0.01587 -3.01370 D28 1.15444 0.00037 0.02521 -0.00313 0.02210 1.17654 D29 -3.11706 0.00190 0.03294 -0.01228 0.02068 -3.09637 D30 -0.97678 0.00051 0.02863 -0.01318 0.01543 -0.96135 D31 -3.12837 -0.00095 -0.00579 -0.00930 -0.01496 3.13985 D32 -0.02927 0.00136 0.00866 0.01015 0.01868 -0.01060 D33 -3.10348 -0.00093 -0.01113 -0.01450 -0.02549 -3.12897 D34 -0.02515 0.00101 0.00614 0.01930 0.02530 0.00014 D35 -1.75501 0.00155 0.00149 0.00209 0.00365 -1.75136 D36 2.42306 -0.00187 0.00031 0.00258 0.00289 2.42594 D37 0.33892 0.00005 0.00813 -0.00073 0.00736 0.34628 D38 1.29020 0.00192 -0.00081 -0.02148 -0.02224 1.26797 D39 -0.81491 -0.00150 -0.00198 -0.02100 -0.02300 -0.83792 D40 -2.89905 0.00043 0.00584 -0.02431 -0.01853 -2.91758 D41 3.11920 0.00015 -0.00488 -0.00965 -0.01451 3.10469 D42 0.07267 -0.00034 -0.00212 0.01324 0.01110 0.08376 D43 1.51429 -0.00023 -0.07562 0.07458 -0.00102 1.51327 D44 -2.62460 0.00441 -0.07934 0.08703 0.00768 -2.61692 D45 -0.50118 -0.00217 -0.08900 0.08281 -0.00620 -0.50738 Item Value Threshold Converged? Maximum Force 0.012144 0.002500 NO RMS Force 0.003686 0.001667 NO Maximum Displacement 0.322667 0.010000 NO RMS Displacement 0.087909 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.575233 0.000000 3 C 1.525878 3.108777 0.000000 4 C 3.939835 1.522691 4.583715 0.000000 5 C 2.441983 2.531884 3.873818 3.004163 0.000000 6 C 1.554613 1.541040 2.622221 2.563452 1.549601 7 O 2.358162 4.380209 1.364488 5.880784 4.788974 8 O 4.946131 2.370969 5.312467 1.361457 4.294394 9 O 3.224032 3.616237 4.629337 3.852592 1.358772 10 O 2.448289 2.375358 3.107599 2.964233 2.460548 11 O 2.465826 3.047965 1.206940 4.405330 4.480520 12 O 4.434003 2.450952 5.313604 1.209049 2.878799 13 O 3.027189 2.966242 4.444259 3.365371 1.207356 14 H 1.098073 3.506147 2.122900 4.726333 2.686591 15 H 1.095590 2.904483 2.132738 4.253581 2.581600 16 H 2.763519 1.094439 3.290788 2.129775 2.825513 17 H 2.848658 1.091597 2.820429 2.139830 3.466309 18 H 3.201304 4.902359 1.884455 6.391310 5.640244 19 H 5.755588 3.208114 6.217123 1.881060 4.783278 20 H 3.965414 4.329531 5.440718 4.430901 1.888408 21 H 2.826771 3.173879 3.697319 3.607721 2.431727 6 7 8 9 10 6 C 0.000000 7 O 3.782445 0.000000 8 O 3.745915 6.599433 0.000000 9 O 2.404255 5.464993 5.208534 0.000000 10 O 1.411151 4.295234 4.126048 2.618412 0.000000 11 O 3.010660 2.252808 4.908157 5.249892 3.210363 12 O 2.910533 6.586096 2.252915 3.368056 3.062637 13 O 2.447100 5.225078 4.478811 2.262396 3.592379 14 H 2.170450 2.539670 5.848570 3.026424 2.662834 15 H 2.194673 2.586314 5.177782 3.571023 3.384165 16 H 2.187863 4.381299 2.645091 4.111986 3.333609 17 H 2.145207 4.143623 2.568566 4.427983 2.558052 18 H 4.493480 0.984429 6.971081 6.326724 4.872248 19 H 4.435988 7.520177 0.984148 5.551861 4.685116 20 H 3.246032 6.183311 5.749811 0.984147 3.592394 21 H 1.948657 4.718303 4.864149 2.075298 0.970467 11 12 13 14 15 11 O 0.000000 12 O 5.261081 0.000000 13 O 5.115875 3.318270 0.000000 14 H 3.147688 5.010058 3.389838 0.000000 15 H 3.131655 4.787826 2.703332 1.748610 0.000000 16 H 3.375854 3.092983 2.818890 3.792633 2.671570 17 H 2.355098 3.165899 4.002828 3.796801 3.350524 18 H 2.273283 7.182921 6.100656 3.440606 3.479101 19 H 5.821532 2.272160 4.945387 6.591379 5.997612 20 H 6.131647 3.824311 2.305179 3.733192 4.102725 21 H 3.988243 3.412788 3.638502 2.682273 3.717304 16 17 18 19 20 16 H 0.000000 17 H 1.762675 0.000000 18 H 4.920108 4.464231 0.000000 19 H 3.518297 3.476136 7.914188 0.000000 20 H 4.674279 5.236545 7.089103 6.006440 0.000000 21 H 4.056421 3.501850 5.374672 5.318927 3.038301 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522132 0.596210 -0.280826 2 6 0 -0.522690 -0.967225 -0.359541 3 6 0 2.535579 -0.516635 -0.030220 4 6 0 -2.004654 -1.145849 -0.058767 5 6 0 -0.722351 1.556669 -0.336426 6 6 0 0.068142 0.339047 0.205590 7 8 0 3.770045 -0.099503 -0.435091 8 8 0 -2.420443 -2.386504 -0.434875 9 8 0 -0.924179 2.486788 0.633319 10 8 0 0.010001 0.245190 1.612416 11 8 0 2.347726 -1.614059 0.435697 12 8 0 -2.754959 -0.332834 0.428933 13 8 0 -1.008118 1.729017 -1.496745 14 1 0 1.905144 1.494924 0.220552 15 1 0 1.535668 0.825567 -1.352053 16 1 0 -0.392453 -1.021329 -1.444856 17 1 0 0.027443 -1.802017 0.078705 18 1 0 4.377059 -0.851795 -0.248830 19 1 0 -3.380488 -2.418338 -0.220755 20 1 0 -1.397476 3.235370 0.204181 21 1 0 -0.092439 1.139546 1.974963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0499100 0.5804950 0.4451229 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.7735240740 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.044083691 A.U. after 13 cycles Convg = 0.4531D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007487530 RMS 0.002312719 Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.81D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00437 0.00615 0.00960 0.01245 0.01364 Eigenvalues --- 0.01493 0.01966 0.02052 0.03267 0.03929 Eigenvalues --- 0.03980 0.03994 0.03994 0.04570 0.05247 Eigenvalues --- 0.05500 0.05580 0.06485 0.07210 0.09770 Eigenvalues --- 0.10274 0.13091 0.13375 0.15637 0.15990 Eigenvalues --- 0.16007 0.16063 0.16938 0.17691 0.21448 Eigenvalues --- 0.23238 0.24546 0.24873 0.25028 0.25227 Eigenvalues --- 0.25799 0.26078 0.29151 0.33153 0.34116 Eigenvalues --- 0.34250 0.34296 0.34373 0.36306 0.37011 Eigenvalues --- 0.39705 0.41527 0.51295 0.55023 0.76578 Eigenvalues --- 0.76664 0.81026 0.92404 0.92836 0.94175 Eigenvalues --- 0.94348 1.029371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.57892 -0.00631 0.22398 0.23219 -0.20999 DIIS coeff's: 0.20454 -0.02333 Cosine: 0.816 > 0.560 Length: 0.621 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03405476 RMS(Int)= 0.00027277 Iteration 2 RMS(Cart)= 0.00051267 RMS(Int)= 0.00005973 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005973 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88349 -0.00473 -0.00814 -0.00451 -0.01265 2.87084 R2 2.93779 -0.00227 -0.00545 -0.00025 -0.00570 2.93209 R3 2.07506 -0.00067 0.00103 -0.00201 -0.00098 2.07408 R4 2.07036 0.00054 0.00083 0.00082 0.00164 2.07201 R5 2.87747 -0.00656 -0.01022 -0.00519 -0.01541 2.86206 R6 2.91214 -0.00601 -0.00929 -0.00688 -0.01617 2.89597 R7 2.06819 0.00054 0.00085 0.00050 0.00134 2.06953 R8 2.06282 0.00048 0.00092 0.00057 0.00148 2.06430 R9 2.57851 -0.00458 -0.01757 0.00407 -0.01351 2.56500 R10 2.28079 0.00260 0.00534 -0.00050 0.00484 2.28562 R11 2.57278 -0.00469 -0.01646 0.00320 -0.01326 2.55952 R12 2.28477 0.00207 0.00501 -0.00082 0.00419 2.28896 R13 2.92832 -0.00368 -0.01093 -0.00165 -0.01258 2.91574 R14 2.56771 -0.00261 -0.01775 0.00574 -0.01201 2.55570 R15 2.28157 0.00056 0.00627 -0.00267 0.00361 2.28518 R16 2.66669 0.00115 0.00690 -0.00038 0.00653 2.67321 R17 1.86030 -0.00739 -0.00759 -0.00462 -0.01222 1.84808 R18 1.85977 -0.00736 -0.00765 -0.00458 -0.01223 1.84754 R19 1.85977 -0.00749 -0.00764 -0.00465 -0.01229 1.84748 R20 1.83392 -0.00007 -0.00046 0.00062 0.00016 1.83407 A1 2.03661 -0.00311 -0.00683 -0.00238 -0.00923 2.02739 A2 1.86528 0.00110 0.00177 0.00246 0.00423 1.86951 A3 1.88080 0.00111 0.00835 -0.00521 0.00314 1.88394 A4 1.89521 0.00032 -0.00009 -0.00200 -0.00210 1.89311 A5 1.93062 0.00083 -0.00108 0.00237 0.00127 1.93190 A6 1.84502 0.00001 -0.00169 0.00565 0.00398 1.84900 A7 1.98247 -0.00719 -0.01147 -0.00378 -0.01526 1.96721 A8 1.88168 0.00203 0.00386 -0.00022 0.00365 1.88533 A9 1.89809 0.00286 0.00786 0.00152 0.00939 1.90748 A10 1.93900 0.00163 0.00032 -0.00273 -0.00240 1.93660 A11 1.88367 0.00196 0.00098 0.00493 0.00588 1.88955 A12 1.87585 -0.00099 -0.00097 0.00055 -0.00039 1.87546 A13 1.90625 0.00104 0.00767 -0.00151 0.00619 1.91244 A14 2.24358 -0.00206 -0.00897 -0.00077 -0.00970 2.23388 A15 2.13332 0.00102 0.00118 0.00232 0.00354 2.13686 A16 1.92790 0.00071 0.00833 -0.00530 0.00321 1.93111 A17 2.22027 -0.00332 -0.01146 0.00085 -0.01043 2.20984 A18 2.13493 0.00261 0.00243 0.00469 0.00730 2.14223 A19 1.94337 0.00113 0.01080 -0.00303 0.00800 1.95137 A20 2.17616 0.00009 -0.00947 0.00519 -0.00405 2.17210 A21 2.15678 -0.00104 -0.00041 -0.00202 -0.00220 2.15457 A22 1.96499 -0.00070 -0.00166 -0.00698 -0.00851 1.95647 A23 1.81078 0.00290 0.01106 0.00426 0.01538 1.82616 A24 1.94063 -0.00134 -0.00178 -0.00052 -0.00230 1.93834 A25 1.92006 -0.00251 -0.00252 -0.00669 -0.00909 1.91097 A26 1.86860 0.00136 -0.00634 0.00628 -0.00008 1.86852 A27 1.96054 0.00020 0.00127 0.00319 0.00445 1.96499 A28 1.84221 0.00070 0.00229 0.00654 0.00883 1.85105 A29 1.84138 0.00064 0.00291 0.00552 0.00843 1.84981 A30 1.85554 0.00132 -0.00175 0.01188 0.01012 1.86566 A31 1.89177 -0.00070 -0.00297 -0.00075 -0.00372 1.88805 D1 -3.07355 0.00058 -0.03323 0.04529 0.01207 -3.06148 D2 0.07762 0.00054 -0.03631 0.04043 0.00412 0.08174 D3 -0.94970 -0.00022 -0.03654 0.04301 0.00648 -0.94322 D4 2.20147 -0.00025 -0.03962 0.03815 -0.00147 2.20000 D5 1.02640 0.00084 -0.03364 0.04824 0.01459 1.04100 D6 -2.10561 0.00081 -0.03671 0.04339 0.00664 -2.09897 D7 -0.95597 -0.00093 -0.03066 -0.00014 -0.03084 -0.98681 D8 -3.03124 0.00066 -0.03378 0.00882 -0.02492 -3.05616 D9 1.14085 -0.00062 -0.04110 0.00274 -0.03835 1.10250 D10 -3.06404 -0.00049 -0.02822 -0.00016 -0.02842 -3.09246 D11 1.14387 0.00110 -0.03134 0.00880 -0.02250 1.12137 D12 -0.96722 -0.00018 -0.03865 0.00272 -0.03593 -1.00316 D13 1.20190 -0.00115 -0.02555 -0.00711 -0.03270 1.16920 D14 -0.87337 0.00044 -0.02867 0.00185 -0.02678 -0.90015 D15 -2.98446 -0.00084 -0.03598 -0.00423 -0.04021 -3.02468 D16 -3.00784 -0.00008 -0.02974 0.03574 0.00597 -3.00187 D17 0.14699 0.00029 -0.02563 0.01576 -0.00989 0.13710 D18 1.11880 0.00119 -0.02536 0.04194 0.01658 1.13538 D19 -2.00955 0.00155 -0.02125 0.02196 0.00071 -2.00884 D20 -0.91008 -0.00024 -0.03059 0.04061 0.01005 -0.90003 D21 2.24475 0.00012 -0.02648 0.02063 -0.00581 2.23894 D22 -3.00074 0.00009 0.02524 -0.00012 0.02509 -2.97565 D23 -0.99048 0.00168 0.03654 -0.00324 0.03332 -0.95716 D24 1.14455 0.00128 0.03272 0.00060 0.03331 1.17786 D25 -0.87581 -0.00122 0.02239 -0.00518 0.01718 -0.85862 D26 1.13446 0.00036 0.03368 -0.00830 0.02541 1.15987 D27 -3.01370 -0.00004 0.02986 -0.00447 0.02540 -2.98830 D28 1.17654 -0.00032 0.02199 -0.00308 0.01889 1.19543 D29 -3.09637 0.00127 0.03328 -0.00620 0.02711 -3.06926 D30 -0.96135 0.00087 0.02946 -0.00237 0.02711 -0.93424 D31 3.13985 0.00018 -0.00065 0.00042 -0.00020 3.13965 D32 -0.01060 0.00019 0.00227 0.00489 0.00713 -0.00346 D33 -3.12897 0.00026 -0.00083 -0.00678 -0.00763 -3.13660 D34 0.00014 -0.00014 -0.00469 0.01202 0.00735 0.00749 D35 -1.75136 -0.00082 -0.00099 -0.01395 -0.01500 -1.76636 D36 2.42594 -0.00038 -0.00431 -0.00481 -0.00909 2.41685 D37 0.34628 -0.00053 0.00455 -0.01027 -0.00573 0.34055 D38 1.26797 0.00070 0.01449 -0.01295 0.00150 1.26947 D39 -0.83792 0.00113 0.01116 -0.00381 0.00741 -0.83051 D40 -2.91758 0.00098 0.02003 -0.00927 0.01078 -2.90680 D41 3.10469 0.00076 0.00431 0.00154 0.00578 3.11047 D42 0.08376 -0.00083 -0.01040 -0.00005 -0.01037 0.07339 D43 1.51327 0.00193 -0.08570 0.09088 0.00516 1.51843 D44 -2.61692 0.00113 -0.09290 0.08608 -0.00684 -2.62376 D45 -0.50738 -0.00096 -0.09939 0.08388 -0.01547 -0.52285 Item Value Threshold Converged? Maximum Force 0.007488 0.002500 NO RMS Force 0.002313 0.001667 NO Maximum Displacement 0.113498 0.010000 NO RMS Displacement 0.034109 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558307 0.000000 3 C 1.519184 3.093317 0.000000 4 C 3.908393 1.514538 4.560029 0.000000 5 C 2.448994 2.511380 3.868150 2.941923 0.000000 6 C 1.551597 1.532482 2.606506 2.536661 1.542945 7 O 2.352024 4.358831 1.357339 5.850179 4.793333 8 O 4.918918 2.361104 5.299245 1.354438 4.233813 9 O 3.240872 3.593911 4.625408 3.786508 1.352416 10 O 2.446612 2.370962 3.070546 2.957368 2.461369 11 O 2.456196 3.029006 1.209500 4.381535 4.457071 12 O 4.385502 2.439119 5.271798 1.211267 2.785580 13 O 3.036217 2.938825 4.451025 3.285264 1.209264 14 H 1.097554 3.490281 2.119890 4.693161 2.683585 15 H 1.096459 2.873554 2.129880 4.206294 2.607768 16 H 2.735085 1.095151 3.272574 2.125902 2.814596 17 H 2.844927 1.092382 2.816009 2.140150 3.451356 18 H 3.191953 4.882452 1.879655 6.365057 5.637277 19 H 5.722543 3.195574 6.196631 1.876097 4.713233 20 H 3.982556 4.302988 5.440224 4.352662 1.885017 21 H 2.825300 3.168584 3.658116 3.595523 2.437100 6 7 8 9 10 6 C 0.000000 7 O 3.767073 0.000000 8 O 3.718778 6.579222 0.000000 9 O 2.399989 5.475198 5.136319 0.000000 10 O 1.414604 4.258458 4.106000 2.625223 0.000000 11 O 2.981839 2.250823 4.898723 5.220144 3.143316 12 O 2.867410 6.537495 2.253056 3.262788 3.047010 13 O 2.440098 5.246514 4.400633 2.257028 3.592828 14 H 2.165858 2.537005 5.819498 3.043997 2.673024 15 H 2.193583 2.592165 5.131758 3.609128 3.387303 16 H 2.179107 4.355378 2.647742 4.097190 3.328703 17 H 2.142668 4.129760 2.565402 4.410061 2.545636 18 H 4.473911 0.977964 6.958729 6.325677 4.824285 19 H 4.404419 7.492768 0.977678 5.466987 4.664603 20 H 3.238631 6.202112 5.663828 0.977642 3.592991 21 H 1.949277 4.680642 4.839268 2.091496 0.970549 11 12 13 14 15 11 O 0.000000 12 O 5.218853 0.000000 13 O 5.108359 3.209508 0.000000 14 H 3.142723 4.953952 3.385716 0.000000 15 H 3.125139 4.730279 2.732009 1.751522 0.000000 16 H 3.366362 3.086004 2.800539 3.761183 2.621655 17 H 2.343380 3.162152 3.984085 3.799171 3.329581 18 H 2.277958 7.138018 6.116821 3.434287 3.478765 19 H 5.803419 2.280176 4.853918 6.555563 5.946574 20 H 6.104559 3.702617 2.305324 3.747660 4.147548 21 H 3.919915 3.387048 3.645594 2.689516 3.729650 16 17 18 19 20 16 H 0.000000 17 H 1.763626 0.000000 18 H 4.899147 4.451386 0.000000 19 H 3.516905 3.468548 7.894216 0.000000 20 H 4.658611 5.213766 7.096278 5.903599 0.000000 21 H 4.052282 3.489753 5.323410 5.292636 3.047350 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511446 0.610752 -0.313393 2 6 0 -0.495420 -0.975113 -0.362894 3 6 0 2.539821 -0.473495 -0.039944 4 6 0 -1.970011 -1.147825 -0.063596 5 6 0 -0.761751 1.521809 -0.324493 6 6 0 0.072709 0.333390 0.197058 7 8 0 3.763854 -0.052831 -0.448788 8 8 0 -2.387612 -2.386230 -0.419216 9 8 0 -0.987179 2.440099 0.642438 10 8 0 0.045299 0.227736 1.607445 11 8 0 2.360663 -1.560899 0.458398 12 8 0 -2.709126 -0.322894 0.426675 13 8 0 -1.079808 1.679345 -1.480496 14 1 0 1.877505 1.530206 0.161190 15 1 0 1.508382 0.809133 -1.391753 16 1 0 -0.361676 -1.027366 -1.448590 17 1 0 0.061664 -1.805840 0.076250 18 1 0 4.381937 -0.783746 -0.248411 19 1 0 -3.340368 -2.421599 -0.202747 20 1 0 -1.492359 3.168561 0.230223 21 1 0 -0.064589 1.118939 1.975750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0759444 0.5830744 0.4510199 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 865.0975244790 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.044979568 A.U. after 13 cycles Convg = 0.3506D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002277245 RMS 0.000662822 Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.05D-01 RLast= 1.45D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00402 0.00626 0.00977 0.01245 0.01358 Eigenvalues --- 0.01487 0.01986 0.02245 0.03329 0.03980 Eigenvalues --- 0.03986 0.03994 0.04009 0.04656 0.05297 Eigenvalues --- 0.05527 0.05619 0.06511 0.07440 0.09683 Eigenvalues --- 0.10213 0.12995 0.13354 0.15847 0.15999 Eigenvalues --- 0.16012 0.16558 0.16949 0.17815 0.22443 Eigenvalues --- 0.23450 0.24542 0.25022 0.25120 0.25310 Eigenvalues --- 0.25798 0.26955 0.31398 0.33508 0.34158 Eigenvalues --- 0.34241 0.34308 0.34378 0.35483 0.38168 Eigenvalues --- 0.39109 0.40892 0.51293 0.55461 0.76579 Eigenvalues --- 0.76669 0.80973 0.92378 0.92835 0.94165 Eigenvalues --- 0.94356 1.030621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.19189 -0.13157 -0.02840 0.12290 -0.09784 DIIS coeff's: -0.39324 0.30882 0.02744 Cosine: 0.794 > 0.500 Length: 1.229 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03197596 RMS(Int)= 0.00082877 Iteration 2 RMS(Cart)= 0.00095723 RMS(Int)= 0.00005624 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00005623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005623 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87084 -0.00086 0.00009 -0.00215 -0.00206 2.86878 R2 2.93209 -0.00043 -0.00007 0.00073 0.00066 2.93276 R3 2.07408 -0.00018 -0.00055 -0.00065 -0.00120 2.07288 R4 2.07201 0.00006 -0.00042 0.00103 0.00062 2.07262 R5 2.86206 -0.00120 0.00030 -0.00313 -0.00282 2.85924 R6 2.89597 0.00026 0.00157 -0.00070 0.00087 2.89684 R7 2.06953 0.00018 -0.00023 0.00089 0.00065 2.07019 R8 2.06430 -0.00022 -0.00047 -0.00029 -0.00076 2.06354 R9 2.56500 -0.00021 0.00269 0.00046 0.00315 2.56815 R10 2.28562 -0.00025 -0.00183 0.00163 -0.00020 2.28542 R11 2.55952 -0.00036 0.00236 0.00023 0.00259 2.56211 R12 2.28896 -0.00009 -0.00170 0.00159 -0.00010 2.28886 R13 2.91574 -0.00111 0.00170 -0.00430 -0.00260 2.91314 R14 2.55570 0.00111 0.00316 0.00198 0.00514 2.56083 R15 2.28518 -0.00084 -0.00241 0.00073 -0.00168 2.28350 R16 2.67321 -0.00028 -0.00284 0.00270 -0.00014 2.67308 R17 1.84808 -0.00171 -0.00022 -0.00217 -0.00239 1.84569 R18 1.84754 -0.00154 -0.00017 -0.00198 -0.00216 1.84539 R19 1.84748 -0.00196 -0.00024 -0.00252 -0.00276 1.84472 R20 1.83407 -0.00001 0.00036 -0.00020 0.00016 1.83423 A1 2.02739 -0.00127 -0.00209 0.00035 -0.00177 2.02562 A2 1.86951 0.00019 -0.00170 0.00126 -0.00044 1.86907 A3 1.88394 0.00072 0.00010 0.00048 0.00058 1.88452 A4 1.89311 0.00049 0.00068 -0.00076 -0.00012 1.89299 A5 1.93190 0.00008 0.00107 -0.00105 0.00001 1.93191 A6 1.84900 -0.00012 0.00236 -0.00027 0.00208 1.85108 A7 1.96721 -0.00228 -0.00331 -0.00276 -0.00606 1.96114 A8 1.88533 0.00063 -0.00046 0.00188 0.00146 1.88679 A9 1.90748 0.00078 -0.00032 0.00122 0.00094 1.90842 A10 1.93660 0.00056 0.00146 -0.00214 -0.00065 1.93595 A11 1.88955 0.00070 0.00141 0.00296 0.00429 1.89383 A12 1.87546 -0.00032 0.00135 -0.00108 0.00029 1.87574 A13 1.91244 0.00056 0.00083 -0.00141 -0.00060 1.91184 A14 2.23388 -0.00016 0.00039 0.00073 0.00110 2.23498 A15 2.13686 -0.00040 -0.00123 0.00066 -0.00060 2.13627 A16 1.93111 0.00167 0.00101 0.00112 0.00215 1.93326 A17 2.20984 -0.00140 0.00004 -0.00285 -0.00280 2.20704 A18 2.14223 -0.00027 -0.00132 0.00177 0.00046 2.14269 A19 1.95137 -0.00009 -0.00086 -0.00351 -0.00425 1.94712 A20 2.17210 -0.00007 0.00312 -0.00213 0.00110 2.17320 A21 2.15457 0.00020 -0.00126 0.00279 0.00164 2.15621 A22 1.95647 0.00048 0.00223 0.00080 0.00326 1.95973 A23 1.82616 0.00074 0.00015 0.00208 0.00244 1.82860 A24 1.93834 -0.00091 -0.00223 -0.00284 -0.00516 1.93318 A25 1.91097 -0.00089 -0.00009 -0.00566 -0.00555 1.90542 A26 1.86852 0.00054 -0.00019 0.00606 0.00580 1.87432 A27 1.96499 0.00003 -0.00014 -0.00078 -0.00103 1.96396 A28 1.85105 -0.00007 0.00094 0.00075 0.00169 1.85273 A29 1.84981 0.00042 0.00105 0.00312 0.00417 1.85398 A30 1.86566 -0.00012 0.00202 0.00101 0.00302 1.86868 A31 1.88805 -0.00038 -0.00022 -0.00180 -0.00202 1.88603 D1 -3.06148 0.00016 0.01104 0.03256 0.04357 -3.01791 D2 0.08174 0.00058 0.01290 0.04398 0.05687 0.13862 D3 -0.94322 0.00010 0.00913 0.03277 0.04192 -0.90130 D4 2.20000 0.00052 0.01100 0.04419 0.05522 2.25522 D5 1.04100 0.00040 0.01110 0.03330 0.04439 1.08538 D6 -2.09897 0.00081 0.01296 0.04473 0.05769 -2.04128 D7 -0.98681 -0.00043 -0.02707 -0.00896 -0.03608 -1.02289 D8 -3.05616 -0.00005 -0.02881 -0.00387 -0.03261 -3.08877 D9 1.10250 -0.00004 -0.02736 -0.00266 -0.03005 1.07245 D10 -3.09246 -0.00018 -0.02392 -0.01027 -0.03422 -3.12668 D11 1.12137 0.00019 -0.02566 -0.00517 -0.03074 1.09062 D12 -1.00316 0.00020 -0.02421 -0.00396 -0.02819 -1.03135 D13 1.16920 -0.00037 -0.02770 -0.00892 -0.03666 1.13254 D14 -0.90015 0.00000 -0.02944 -0.00382 -0.03319 -0.93334 D15 -3.02468 0.00001 -0.02799 -0.00261 -0.03063 -3.05531 D16 -3.00187 -0.00022 0.00646 0.01295 0.01934 -2.98253 D17 0.13710 0.00077 0.01150 0.03143 0.04287 0.17997 D18 1.13538 0.00012 0.00696 0.01615 0.02311 1.15849 D19 -2.00884 0.00111 0.01201 0.03464 0.04664 -1.96219 D20 -0.90003 -0.00028 0.00566 0.01573 0.02145 -0.87858 D21 2.23894 0.00072 0.01070 0.03422 0.04498 2.28392 D22 -2.97565 -0.00010 -0.00751 -0.00558 -0.01310 -2.98875 D23 -0.95716 0.00054 -0.00554 -0.00606 -0.01164 -0.96880 D24 1.17786 0.00038 -0.00594 -0.00662 -0.01261 1.16525 D25 -0.85862 -0.00048 -0.00930 -0.00664 -0.01593 -0.87455 D26 1.15987 0.00016 -0.00733 -0.00712 -0.01447 1.14540 D27 -2.98830 -0.00000 -0.00773 -0.00768 -0.01543 -3.00373 D28 1.19543 -0.00011 -0.00602 -0.00739 -0.01335 1.18208 D29 -3.06926 0.00052 -0.00404 -0.00787 -0.01189 -3.08115 D30 -0.93424 0.00036 -0.00445 -0.00843 -0.01286 -0.94710 D31 3.13965 0.00032 0.00096 0.00943 0.01038 -3.13315 D32 -0.00346 -0.00007 -0.00079 -0.00124 -0.00202 -0.00548 D33 -3.13660 0.00056 0.00367 0.01081 0.01449 -3.12212 D34 0.00749 -0.00039 -0.00119 -0.00682 -0.00802 -0.00052 D35 -1.76636 0.00031 -0.00479 0.01177 0.00691 -1.75945 D36 2.41685 -0.00021 -0.00808 0.01253 0.00454 2.42139 D37 0.34055 -0.00031 -0.00761 0.00922 0.00163 0.34218 D38 1.26947 0.00068 0.00985 -0.01731 -0.00756 1.26191 D39 -0.83051 0.00016 0.00655 -0.01655 -0.00993 -0.84044 D40 -2.90680 0.00006 0.00703 -0.01986 -0.01284 -2.91964 D41 3.11047 0.00029 0.00880 -0.01225 -0.00343 3.10704 D42 0.07339 -0.00006 -0.00589 0.01683 0.01092 0.08431 D43 1.51843 0.00079 0.03641 0.06265 0.09900 1.61743 D44 -2.62376 0.00117 0.03779 0.06588 0.10364 -2.52011 D45 -0.52285 0.00044 0.03750 0.06241 0.10000 -0.42285 Item Value Threshold Converged? Maximum Force 0.002277 0.002500 YES RMS Force 0.000663 0.001667 YES Maximum Displacement 0.116252 0.010000 NO RMS Displacement 0.032054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.561783 0.000000 3 C 1.518095 3.114061 0.000000 4 C 3.907253 1.513043 4.569836 0.000000 5 C 2.450491 2.505701 3.868308 2.934013 0.000000 6 C 1.551949 1.532943 2.604451 2.530676 1.541570 7 O 2.351937 4.387693 1.359007 5.868622 4.794499 8 O 4.923912 2.362685 5.320031 1.355811 4.231163 9 O 3.237319 3.590983 4.608590 3.778105 1.355135 10 O 2.442520 2.376346 3.047133 2.949225 2.459303 11 O 2.455747 3.047164 1.209393 4.389509 4.458084 12 O 4.377300 2.436010 5.272353 1.211213 2.763606 13 O 3.034712 2.935234 4.459565 3.289705 1.208376 14 H 1.096918 3.492745 2.118151 4.686968 2.669528 15 H 1.096786 2.860723 2.129601 4.200651 2.625779 16 H 2.745503 1.095496 3.319699 2.125934 2.800781 17 H 2.845834 1.091979 2.833050 2.139228 3.448873 18 H 3.191283 4.914179 1.881333 6.386387 5.638091 19 H 5.726087 3.197043 6.214325 1.879289 4.708722 20 H 3.979987 4.300970 5.427186 4.347766 1.888344 21 H 2.866248 3.148227 3.686721 3.526908 2.408432 6 7 8 9 10 6 C 0.000000 7 O 3.764814 0.000000 8 O 3.715788 6.615815 0.000000 9 O 2.397557 5.448565 5.130170 0.000000 10 O 1.414532 4.224158 4.095096 2.618642 0.000000 11 O 2.982597 2.251850 4.912354 5.210906 3.132333 12 O 2.858529 6.539262 2.254515 3.244610 3.046657 13 O 2.438776 5.263030 4.414126 2.259682 3.591594 14 H 2.165611 2.517917 5.820115 3.026369 2.679881 15 H 2.194144 2.612104 5.129763 3.629397 3.385913 16 H 2.179308 4.419514 2.661198 4.087056 3.333710 17 H 2.145951 4.152920 2.559247 4.412521 2.561755 18 H 4.472027 0.976698 6.999473 6.298265 4.789956 19 H 4.401499 7.524193 0.976537 5.459832 4.656001 20 H 3.236756 6.180746 5.662788 0.976182 3.585508 21 H 1.947920 4.703901 4.771411 2.050465 0.970634 11 12 13 14 15 11 O 0.000000 12 O 5.225931 0.000000 13 O 5.114058 3.193707 0.000000 14 H 3.155279 4.938250 3.359904 0.000000 15 H 3.109126 4.720180 2.746026 1.752650 0.000000 16 H 3.406407 3.070569 2.784492 3.761764 2.610046 17 H 2.361565 3.170979 3.979116 3.810731 3.303312 18 H 2.280267 7.143853 6.133593 3.421876 3.489599 19 H 5.816549 2.285636 4.864910 6.553685 5.944786 20 H 6.097511 3.683133 2.311956 3.724533 4.172978 21 H 3.952571 3.303597 3.616292 2.757353 3.769461 16 17 18 19 20 16 H 0.000000 17 H 1.763766 0.000000 18 H 4.968784 4.478628 0.000000 19 H 3.523224 3.467458 7.930074 0.000000 20 H 4.648182 5.215780 7.073844 5.900668 0.000000 21 H 4.035735 3.494672 5.346706 5.214465 3.001799 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511725 0.594804 -0.336190 2 6 0 -0.513126 -0.973644 -0.387986 3 6 0 2.542125 -0.480544 -0.042057 4 6 0 -1.980582 -1.135003 -0.056566 5 6 0 -0.757686 1.519124 -0.318424 6 6 0 0.074642 0.322133 0.182455 7 8 0 3.774510 -0.042246 -0.410868 8 8 0 -2.417484 -2.372069 -0.398631 9 8 0 -0.960142 2.430675 0.663653 10 8 0 0.063817 0.206589 1.592218 11 8 0 2.359298 -1.579291 0.429069 12 8 0 -2.706066 -0.293823 0.426263 13 8 0 -1.079150 1.695602 -1.469810 14 1 0 1.875491 1.523378 0.120597 15 1 0 1.506074 0.771121 -1.418696 16 1 0 -0.404654 -1.005952 -1.477619 17 1 0 0.045278 -1.817628 0.022252 18 1 0 4.393560 -0.770129 -0.208625 19 1 0 -3.367679 -2.397426 -0.174779 20 1 0 -1.462248 3.169399 0.269816 21 1 0 -0.126672 1.082517 1.964500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0832322 0.5819157 0.4502458 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 865.4184759032 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.045442922 A.U. after 12 cycles Convg = 0.4702D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002320890 RMS 0.000612853 Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.91D+00 RLast= 2.56D-01 DXMaxT set to 7.69D-01 Eigenvalues --- 0.00157 0.00513 0.00646 0.01247 0.01348 Eigenvalues --- 0.01493 0.02012 0.02894 0.03666 0.03978 Eigenvalues --- 0.03993 0.04000 0.04020 0.04665 0.05302 Eigenvalues --- 0.05526 0.05591 0.06695 0.07580 0.09642 Eigenvalues --- 0.10189 0.13043 0.13389 0.15992 0.15993 Eigenvalues --- 0.16044 0.16655 0.17073 0.17988 0.22222 Eigenvalues --- 0.23244 0.24518 0.24971 0.25186 0.25417 Eigenvalues --- 0.25804 0.26978 0.31915 0.33616 0.34201 Eigenvalues --- 0.34290 0.34363 0.35366 0.36329 0.38720 Eigenvalues --- 0.40239 0.41059 0.51296 0.55470 0.76580 Eigenvalues --- 0.76664 0.83633 0.92310 0.92915 0.94149 Eigenvalues --- 0.94608 1.027231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.67232 0.52316 -0.87709 0.11754 0.03124 DIIS coeff's: -0.36466 -0.69551 0.51238 0.08062 Cosine: 0.703 > 0.500 Length: 0.903 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08920566 RMS(Int)= 0.02072821 Iteration 2 RMS(Cart)= 0.02028815 RMS(Int)= 0.00113631 Iteration 3 RMS(Cart)= 0.00111728 RMS(Int)= 0.00011253 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00011252 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86878 -0.00066 -0.00446 -0.00035 -0.00481 2.86398 R2 2.93276 -0.00126 -0.00051 0.00032 -0.00018 2.93258 R3 2.07288 -0.00000 -0.00346 0.00020 -0.00326 2.06962 R4 2.07262 -0.00007 0.00002 0.00120 0.00122 2.07385 R5 2.85924 -0.00054 -0.00442 -0.00172 -0.00614 2.85309 R6 2.89684 0.00041 -0.00008 0.00568 0.00560 2.90244 R7 2.07019 0.00004 0.00024 0.00113 0.00137 2.07156 R8 2.06354 0.00012 -0.00100 -0.00056 -0.00156 2.06199 R9 2.56815 -0.00134 0.01134 -0.00233 0.00901 2.57716 R10 2.28542 -0.00029 -0.00489 0.00382 -0.00107 2.28436 R11 2.56211 -0.00183 0.00954 -0.00289 0.00665 2.56877 R12 2.28886 0.00039 -0.00475 0.00497 0.00021 2.28908 R13 2.91314 -0.00028 0.00126 -0.00593 -0.00467 2.90847 R14 2.56083 -0.00009 0.01490 0.00056 0.01546 2.57629 R15 2.28350 -0.00026 -0.00870 0.00384 -0.00486 2.27864 R16 2.67308 0.00033 -0.00701 0.00819 0.00118 2.67426 R17 1.84569 -0.00066 -0.00537 -0.00004 -0.00541 1.84028 R18 1.84539 -0.00058 -0.00505 0.00020 -0.00485 1.84053 R19 1.84472 -0.00073 -0.00567 -0.00061 -0.00628 1.83844 R20 1.83423 -0.00014 0.00139 -0.00115 0.00024 1.83447 A1 2.02562 -0.00232 -0.00983 0.00236 -0.00753 2.01809 A2 1.86907 0.00083 -0.00112 0.00497 0.00383 1.87290 A3 1.88452 0.00082 -0.00331 0.00108 -0.00227 1.88225 A4 1.89299 0.00063 0.00104 -0.00032 0.00063 1.89362 A5 1.93191 0.00050 0.00427 -0.00400 0.00021 1.93211 A6 1.85108 -0.00029 0.01098 -0.00447 0.00648 1.85756 A7 1.96114 -0.00171 -0.01256 -0.00373 -0.01629 1.94485 A8 1.88679 0.00026 0.00010 -0.00089 -0.00082 1.88597 A9 1.90842 0.00082 -0.00018 0.00571 0.00571 1.91414 A10 1.93595 0.00059 0.00079 -0.00193 -0.00119 1.93476 A11 1.89383 0.00031 0.00887 0.00292 0.01166 1.90549 A12 1.87574 -0.00020 0.00352 -0.00191 0.00160 1.87734 A13 1.91184 0.00080 0.00055 -0.00107 -0.00055 1.91129 A14 2.23498 -0.00066 0.00061 0.00206 0.00264 2.23762 A15 2.13627 -0.00014 -0.00128 -0.00092 -0.00222 2.13405 A16 1.93326 0.00158 -0.00005 0.00761 0.00756 1.94082 A17 2.20704 -0.00109 -0.00048 -0.00657 -0.00705 2.19999 A18 2.14269 -0.00049 0.00025 -0.00070 -0.00045 2.14224 A19 1.94712 0.00098 -0.00697 0.00180 -0.00500 1.94212 A20 2.17320 -0.00010 0.01194 -0.00637 0.00572 2.17893 A21 2.15621 -0.00076 -0.00315 0.00427 0.00129 2.15750 A22 1.95973 0.00005 0.00063 0.00618 0.00724 1.96697 A23 1.82860 0.00032 0.00468 -0.00164 0.00341 1.83200 A24 1.93318 -0.00067 -0.00873 -0.01010 -0.01908 1.91410 A25 1.90542 -0.00021 -0.00697 -0.00483 -0.01142 1.89401 A26 1.87432 0.00025 0.00798 0.00936 0.01726 1.89158 A27 1.96396 0.00026 0.00155 0.00078 0.00211 1.96607 A28 1.85273 -0.00046 0.00771 -0.00430 0.00341 1.85614 A29 1.85398 -0.00024 0.00919 -0.00048 0.00871 1.86268 A30 1.86868 -0.00031 0.01496 -0.00515 0.00981 1.87849 A31 1.88603 -0.00004 -0.00238 -0.00066 -0.00304 1.88299 D1 -3.01791 0.00037 0.08597 0.07516 0.16109 -2.85681 D2 0.13862 0.00037 0.09939 0.06960 0.16898 0.30760 D3 -0.90130 0.00029 0.07976 0.08007 0.15986 -0.74144 D4 2.25522 0.00028 0.09318 0.07451 0.16775 2.42297 D5 1.08538 0.00074 0.09031 0.07787 0.16814 1.25353 D6 -2.04128 0.00074 0.10373 0.07230 0.17603 -1.86525 D7 -1.02289 0.00019 -0.05971 0.00887 -0.05091 -1.07380 D8 -3.08877 0.00021 -0.05565 0.01245 -0.04306 -3.13183 D9 1.07245 0.00008 -0.05526 0.01798 -0.03738 1.03507 D10 -3.12668 0.00020 -0.05229 0.00104 -0.05130 3.10521 D11 1.09062 0.00023 -0.04823 0.00461 -0.04345 1.04718 D12 -1.03135 0.00009 -0.04784 0.01015 -0.03776 -1.06911 D13 1.13254 -0.00009 -0.06835 0.00883 -0.05960 1.07294 D14 -0.93334 -0.00006 -0.06429 0.01240 -0.05174 -0.98509 D15 -3.05531 -0.00020 -0.06391 0.01794 -0.04606 -3.10137 D16 -2.98253 0.00036 0.05225 0.04891 0.10105 -2.88149 D17 0.17997 0.00024 0.06752 0.03043 0.09786 0.27783 D18 1.15849 0.00054 0.05917 0.05441 0.11356 1.27205 D19 -1.96219 0.00042 0.07444 0.03593 0.11037 -1.85182 D20 -0.87858 0.00019 0.05480 0.05408 0.10899 -0.76959 D21 2.28392 0.00007 0.07007 0.03560 0.10581 2.38973 D22 -2.98875 -0.00007 -0.04236 -0.00760 -0.04998 -3.03873 D23 -0.96880 0.00023 -0.03962 -0.00901 -0.04873 -1.01754 D24 1.16525 0.00057 -0.03710 -0.00522 -0.04249 1.12276 D25 -0.87455 -0.00050 -0.05036 -0.01271 -0.06299 -0.93754 D26 1.14540 -0.00020 -0.04762 -0.01412 -0.06175 1.08366 D27 -3.00373 0.00014 -0.04510 -0.01033 -0.05550 -3.05923 D28 1.18208 -0.00021 -0.04037 -0.01438 -0.05457 1.12751 D29 -3.08115 0.00008 -0.03763 -0.01579 -0.05333 -3.13448 D30 -0.94710 0.00042 -0.03510 -0.01200 -0.04708 -0.99418 D31 -3.13315 0.00012 0.01116 0.00571 0.01682 -3.11634 D32 -0.00548 0.00011 -0.00144 0.01092 0.00953 0.00405 D33 -3.12212 0.00000 0.01427 -0.00622 0.00801 -3.11410 D34 -0.00052 0.00010 -0.00042 0.01137 0.01098 0.01046 D35 -1.75945 -0.00029 -0.01680 0.00249 -0.01441 -1.77386 D36 2.42139 -0.00042 -0.01776 -0.00140 -0.01897 2.40242 D37 0.34218 -0.00076 -0.02393 -0.01038 -0.03424 0.30794 D38 1.26191 0.00080 0.00531 0.00024 0.00534 1.26724 D39 -0.84044 0.00067 0.00435 -0.00365 0.00078 -0.83966 D40 -2.91964 0.00033 -0.00182 -0.01263 -0.01449 -2.93414 D41 3.10704 0.00075 0.01774 0.00691 0.02481 3.13185 D42 0.08431 -0.00038 -0.00486 0.01000 0.00498 0.08929 D43 1.61743 0.00072 0.21589 0.09089 0.30671 1.92414 D44 -2.52011 0.00052 0.21668 0.09840 0.31495 -2.20517 D45 -0.42285 0.00059 0.21428 0.09908 0.31356 -0.10929 Item Value Threshold Converged? Maximum Force 0.002321 0.002500 YES RMS Force 0.000613 0.001667 YES Maximum Displacement 0.369137 0.010000 NO RMS Displacement 0.097120 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.570370 0.000000 3 C 1.515551 3.141495 0.000000 4 C 3.904409 1.509792 4.567601 0.000000 5 C 2.451668 2.495885 3.863488 2.930421 0.000000 6 C 1.551852 1.535906 2.596090 2.516561 1.539096 7 O 2.353138 4.448706 1.363776 5.891961 4.787093 8 O 4.933089 2.368888 5.322912 1.359333 4.249391 9 O 3.249109 3.581629 4.595967 3.747332 1.363316 10 O 2.426793 2.394235 2.997706 2.926352 2.459447 11 O 2.454462 3.053895 1.208830 4.372232 4.460171 12 O 4.361698 2.428849 5.256570 1.211326 2.738481 13 O 3.041459 2.924286 4.475183 3.308542 1.205805 14 H 1.095193 3.498263 2.117555 4.673894 2.649587 15 H 1.097433 2.843565 2.126172 4.202253 2.653290 16 H 2.781872 1.096221 3.416876 2.123025 2.758937 17 H 2.839372 1.091156 2.842760 2.139917 3.446675 18 H 3.190571 4.975871 1.885715 6.409044 5.630560 19 H 5.732002 3.202064 6.209486 1.886360 4.727613 20 H 4.001156 4.289311 5.427131 4.318416 1.899598 21 H 2.986868 3.066519 3.786802 3.300353 2.362153 6 7 8 9 10 6 C 0.000000 7 O 3.747506 0.000000 8 O 3.703907 6.669778 0.000000 9 O 2.397946 5.394000 5.105079 0.000000 10 O 1.415157 4.108206 4.040578 2.609030 0.000000 11 O 2.989565 2.254245 4.868401 5.228418 3.150210 12 O 2.839018 6.523259 2.257478 3.190397 3.036169 13 O 2.437909 5.314285 4.480486 2.265566 3.592189 14 H 2.164730 2.457374 5.816766 3.026725 2.677114 15 H 2.194695 2.688758 5.155770 3.679505 3.376555 16 H 2.181611 4.591237 2.719553 4.051348 3.350106 17 H 2.156534 4.189902 2.530244 4.423643 2.614324 18 H 4.457118 0.973834 7.047102 6.246627 4.682862 19 H 4.388522 7.561681 0.973969 5.429232 4.599467 20 H 3.238587 6.151900 5.648697 0.972858 3.572743 21 H 1.946521 4.763754 4.517230 2.003238 0.970758 11 12 13 14 15 11 O 0.000000 12 O 5.221424 0.000000 13 O 5.110229 3.179246 0.000000 14 H 3.192798 4.908765 3.333676 0.000000 15 H 3.053999 4.712720 2.781763 1.756052 0.000000 16 H 3.457155 3.029474 2.730190 3.775766 2.613198 17 H 2.356378 3.192610 3.962209 3.823175 3.243454 18 H 2.285020 7.131363 6.179606 3.380923 3.537485 19 H 5.773271 2.296379 4.934709 6.544956 5.973193 20 H 6.116429 3.620166 2.328390 3.728177 4.242475 21 H 4.077019 3.036971 3.561474 2.954037 3.876635 16 17 18 19 20 16 H 0.000000 17 H 1.764722 0.000000 18 H 5.144046 4.519361 0.000000 19 H 3.562683 3.450432 7.960961 0.000000 20 H 4.605695 5.220820 7.044852 5.880021 0.000000 21 H 3.965345 3.479588 5.410348 4.923424 2.937232 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516012 0.580428 -0.374638 2 6 0 -0.541913 -0.956978 -0.464794 3 6 0 2.538828 -0.493125 -0.061225 4 6 0 -1.986146 -1.115654 -0.054327 5 6 0 -0.745142 1.526136 -0.315517 6 6 0 0.078457 0.309619 0.143382 7 8 0 3.794574 0.009251 -0.236174 8 8 0 -2.434865 -2.372856 -0.310998 9 8 0 -0.946057 2.402531 0.709273 10 8 0 0.098734 0.164901 1.550974 11 8 0 2.342460 -1.638553 0.271495 12 8 0 -2.689723 -0.254080 0.425236 13 8 0 -1.079519 1.741985 -1.453747 14 1 0 1.876011 1.513644 0.071408 15 1 0 1.514017 0.736142 -1.460965 16 1 0 -0.501492 -0.924207 -1.559779 17 1 0 0.030025 -1.827654 -0.140090 18 1 0 4.410709 -0.720646 -0.046485 19 1 0 -3.372134 -2.395240 -0.047104 20 1 0 -1.461067 3.150597 0.360539 21 1 0 -0.341465 0.939372 1.936708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0921963 0.5843588 0.4490893 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.2239110502 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.046375610 A.U. after 13 cycles Convg = 0.8124D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005580249 RMS 0.001229049 Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 7.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00094 0.00506 0.00649 0.01252 0.01349 Eigenvalues --- 0.01530 0.02010 0.02975 0.03722 0.03979 Eigenvalues --- 0.03994 0.04005 0.04063 0.04729 0.05297 Eigenvalues --- 0.05533 0.05590 0.06735 0.07578 0.09528 Eigenvalues --- 0.10135 0.12960 0.13357 0.15994 0.16030 Eigenvalues --- 0.16066 0.16801 0.17377 0.17862 0.22286 Eigenvalues --- 0.23448 0.24554 0.25086 0.25269 0.25581 Eigenvalues --- 0.25824 0.26924 0.31654 0.33707 0.34192 Eigenvalues --- 0.34290 0.34364 0.35237 0.36206 0.38422 Eigenvalues --- 0.39778 0.41220 0.51296 0.56776 0.76581 Eigenvalues --- 0.76675 0.91030 0.92250 0.93156 0.94196 Eigenvalues --- 0.95579 1.031361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.15271 0.02868 0.09025 -0.36790 0.20465 DIIS coeff's: 0.05261 -0.06723 -0.60630 0.45589 0.05664 Cosine: 0.635 > 0.000 Length: 0.874 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.06734065 RMS(Int)= 0.00457784 Iteration 2 RMS(Cart)= 0.00504177 RMS(Int)= 0.00010610 Iteration 3 RMS(Cart)= 0.00005315 RMS(Int)= 0.00009118 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86398 0.00032 -0.00125 0.00142 0.00017 2.86415 R2 2.93258 -0.00242 -0.00081 -0.00266 -0.00347 2.92911 R3 2.06962 0.00013 -0.00140 -0.00057 -0.00197 2.06764 R4 2.07385 -0.00017 -0.00045 0.00076 0.00031 2.07416 R5 2.85309 0.00087 -0.00046 0.00031 -0.00015 2.85294 R6 2.90244 0.00061 0.00483 0.00270 0.00753 2.90997 R7 2.07156 0.00007 -0.00011 0.00108 0.00097 2.07253 R8 2.06199 0.00023 -0.00097 -0.00010 -0.00107 2.06092 R9 2.57716 -0.00478 0.00468 -0.00326 0.00142 2.57858 R10 2.28436 0.00039 -0.00345 0.00345 0.00000 2.28436 R11 2.56877 -0.00558 0.00373 -0.00447 -0.00075 2.56802 R12 2.28908 0.00156 -0.00301 0.00484 0.00183 2.29090 R13 2.90847 0.00094 0.00150 -0.00134 0.00016 2.90863 R14 2.57629 -0.00495 0.00664 -0.00192 0.00472 2.58101 R15 2.27864 0.00185 -0.00502 0.00423 -0.00078 2.27786 R16 2.67426 0.00103 -0.00428 0.00728 0.00300 2.67726 R17 1.84028 0.00183 -0.00236 0.00191 -0.00045 1.83984 R18 1.84053 0.00163 -0.00215 0.00167 -0.00047 1.84006 R19 1.83844 0.00196 -0.00258 0.00182 -0.00076 1.83767 R20 1.83447 -0.00040 0.00068 -0.00103 -0.00035 1.83412 A1 2.01809 -0.00260 -0.00728 0.00499 -0.00235 2.01575 A2 1.87290 0.00107 -0.00068 0.00525 0.00456 1.87746 A3 1.88225 0.00103 0.00013 -0.00220 -0.00211 1.88013 A4 1.89362 0.00064 0.00247 -0.00240 -0.00000 1.89362 A5 1.93211 0.00029 0.00171 -0.00614 -0.00449 1.92763 A6 1.85756 -0.00025 0.00478 0.00056 0.00533 1.86288 A7 1.94485 -0.00029 -0.00596 0.00075 -0.00520 1.93965 A8 1.88597 0.00013 0.00019 -0.00080 -0.00052 1.88544 A9 1.91414 0.00030 -0.00143 0.00385 0.00252 1.91666 A10 1.93476 0.00004 0.00200 -0.00529 -0.00328 1.93147 A11 1.90549 -0.00025 0.00326 0.00151 0.00460 1.91009 A12 1.87734 0.00010 0.00207 0.00002 0.00209 1.87944 A13 1.91129 0.00132 0.00188 0.00079 0.00265 1.91394 A14 2.23762 -0.00166 0.00067 -0.00196 -0.00131 2.23631 A15 2.13405 0.00034 -0.00279 0.00104 -0.00177 2.13227 A16 1.94082 0.00098 0.00370 0.00120 0.00501 1.94582 A17 2.19999 -0.00025 -0.00068 -0.00174 -0.00231 2.19768 A18 2.14224 -0.00073 -0.00357 0.00060 -0.00286 2.13938 A19 1.94212 0.00225 -0.00244 0.00675 0.00439 1.94650 A20 2.17893 -0.00093 0.00589 -0.00600 -0.00003 2.17890 A21 2.15750 -0.00125 -0.00227 -0.00079 -0.00298 2.15453 A22 1.96697 -0.00058 0.00337 -0.00221 0.00154 1.96851 A23 1.83200 0.00009 0.00020 -0.00044 0.00006 1.83206 A24 1.91410 -0.00066 -0.00691 -0.01314 -0.02016 1.89394 A25 1.89401 0.00050 -0.00026 -0.00230 -0.00231 1.89169 A26 1.89158 0.00031 0.00276 0.01292 0.01559 1.90717 A27 1.96607 0.00034 0.00034 0.00476 0.00484 1.97092 A28 1.85614 -0.00122 0.00144 -0.00279 -0.00134 1.85479 A29 1.86268 -0.00168 0.00327 -0.00584 -0.00257 1.86011 A30 1.87849 -0.00204 0.00395 -0.00709 -0.00315 1.87535 A31 1.88299 0.00069 -0.00120 0.00472 0.00352 1.88651 D1 -2.85681 0.00004 0.04542 0.06178 0.10717 -2.74964 D2 0.30760 0.00029 0.05594 0.06762 0.12354 0.43114 D3 -0.74144 -0.00005 0.04311 0.06590 0.10905 -0.63239 D4 2.42297 0.00021 0.05364 0.07173 0.12541 2.54838 D5 1.25353 0.00070 0.04840 0.06807 0.11645 1.36997 D6 -1.86525 0.00095 0.05892 0.07391 0.13281 -1.73244 D7 -1.07380 0.00053 -0.02334 -0.00855 -0.03197 -1.10577 D8 -3.13183 0.00018 -0.02579 -0.00435 -0.03003 3.12133 D9 1.03507 0.00008 -0.02239 -0.00279 -0.02526 1.00981 D10 3.10521 0.00041 -0.01934 -0.01690 -0.03630 3.06891 D11 1.04718 0.00007 -0.02180 -0.01270 -0.03436 1.01282 D12 -1.06911 -0.00004 -0.01840 -0.01114 -0.02959 -1.09870 D13 1.07294 0.00018 -0.02742 -0.01273 -0.04021 1.03274 D14 -0.98509 -0.00017 -0.02987 -0.00853 -0.03826 -1.02335 D15 -3.10137 -0.00028 -0.02647 -0.00696 -0.03350 -3.13487 D16 -2.88149 0.00003 0.02552 0.02758 0.05303 -2.82846 D17 0.27783 0.00007 0.03820 0.02332 0.06139 0.33922 D18 1.27205 0.00007 0.02645 0.03423 0.06070 1.33275 D19 -1.85182 0.00012 0.03913 0.02998 0.06906 -1.78276 D20 -0.76959 -0.00028 0.02439 0.03256 0.05711 -0.71248 D21 2.38973 -0.00024 0.03707 0.02830 0.06547 2.45520 D22 -3.03873 -0.00051 -0.05445 -0.00391 -0.05834 -3.09707 D23 -1.01754 -0.00042 -0.05160 -0.00716 -0.05884 -1.07637 D24 1.12276 0.00048 -0.04975 0.00513 -0.04469 1.07807 D25 -0.93754 -0.00051 -0.05668 -0.00801 -0.06467 -1.00221 D26 1.08366 -0.00043 -0.05384 -0.01127 -0.06516 1.01849 D27 -3.05923 0.00048 -0.05198 0.00102 -0.05101 -3.11024 D28 1.12751 -0.00052 -0.05112 -0.01023 -0.06122 1.06629 D29 -3.13448 -0.00044 -0.04827 -0.01349 -0.06172 3.08699 D30 -0.99418 0.00047 -0.04641 -0.00120 -0.04757 -1.04175 D31 -3.11634 0.00023 0.00752 0.00977 0.01728 -3.09906 D32 0.00405 -0.00004 -0.00223 0.00430 0.00208 0.00613 D33 -3.11410 -0.00000 0.00978 -0.00097 0.00890 -3.10520 D34 0.01046 -0.00004 -0.00213 0.00309 0.00087 0.01132 D35 -1.77386 -0.00041 -0.00755 -0.01331 -0.02091 -1.79477 D36 2.40242 -0.00003 -0.01238 -0.00931 -0.02157 2.38085 D37 0.30794 -0.00097 -0.01576 -0.02693 -0.04266 0.26528 D38 1.26724 0.00026 0.00898 -0.01369 -0.00481 1.26243 D39 -0.83966 0.00064 0.00415 -0.00969 -0.00547 -0.84513 D40 -2.93414 -0.00030 0.00077 -0.02730 -0.02656 -2.96070 D41 3.13185 0.00074 0.01364 0.01204 0.02575 -3.12558 D42 0.08929 0.00006 -0.00298 0.01278 0.00973 0.09901 D43 1.92414 0.00065 0.11542 0.09684 0.21225 2.13638 D44 -2.20517 -0.00029 0.11728 0.09415 0.21128 -1.99389 D45 -0.10929 0.00076 0.11904 0.10297 0.22218 0.11289 Item Value Threshold Converged? Maximum Force 0.005580 0.002500 NO RMS Force 0.001229 0.001667 YES Maximum Displacement 0.220535 0.010000 NO RMS Displacement 0.068381 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.573469 0.000000 3 C 1.515644 3.158859 0.000000 4 C 3.905455 1.509711 4.558675 0.000000 5 C 2.450332 2.497103 3.861345 2.961025 0.000000 6 C 1.550018 1.539890 2.592691 2.515328 1.539180 7 O 2.356002 4.477800 1.364528 5.887053 4.774023 8 O 4.930556 2.372539 5.306285 1.358938 4.283562 9 O 3.264776 3.580523 4.598430 3.749109 1.365814 10 O 2.409227 2.412174 2.958922 2.915757 2.464769 11 O 2.453775 3.065000 1.208830 4.356659 4.469965 12 O 4.367620 2.428205 5.247762 1.212294 2.775409 13 O 3.037963 2.925506 4.480296 3.366527 1.205390 14 H 1.094149 3.499782 2.120276 4.671890 2.630497 15 H 1.097596 2.824327 2.124797 4.206839 2.666507 16 H 2.811251 1.096733 3.493426 2.122945 2.726437 17 H 2.818699 1.090593 2.835062 2.141253 3.448912 18 H 3.191678 5.004927 1.885289 6.399172 5.619680 19 H 5.727899 3.203065 6.186457 1.884106 4.764398 20 H 4.020035 4.279484 5.435157 4.319307 1.899387 21 H 3.057837 3.003675 3.828177 3.146877 2.373440 6 7 8 9 10 6 C 0.000000 7 O 3.729761 0.000000 8 O 3.699338 6.667835 0.000000 9 O 2.403594 5.361805 5.106134 0.000000 10 O 1.416747 4.013492 4.015040 2.614703 0.000000 11 O 3.004092 2.253816 4.829000 5.257921 3.170913 12 O 2.841461 6.504487 2.256200 3.192260 3.031352 13 O 2.437611 5.332220 4.553781 2.265645 3.598291 14 H 2.162355 2.426952 5.811084 3.036522 2.668725 15 H 2.189935 2.745753 5.158996 3.715996 3.362416 16 H 2.183141 4.705861 2.751834 4.018392 3.364334 17 H 2.162993 4.191758 2.517774 4.439284 2.660266 18 H 4.442670 0.973599 7.035959 6.219541 4.597483 19 H 4.381238 7.547040 0.973719 5.426349 4.567134 20 H 3.241163 6.135752 5.652712 0.972455 3.577551 21 H 1.950147 4.776296 4.343055 2.044295 0.970574 11 12 13 14 15 11 O 0.000000 12 O 5.218591 0.000000 13 O 5.109054 3.243742 0.000000 14 H 3.218272 4.910570 3.303033 0.000000 15 H 3.009551 4.729760 2.792570 1.758835 0.000000 16 H 3.509515 3.006231 2.687515 3.785563 2.617728 17 H 2.348213 3.207207 3.950672 3.817991 3.176471 18 H 2.282679 7.109009 6.195762 3.363485 3.573044 19 H 5.732183 2.291205 5.017867 6.536383 5.981472 20 H 6.142755 3.621210 2.325039 3.740370 4.286549 21 H 4.133844 2.870287 3.564106 3.082016 3.941925 16 17 18 19 20 16 H 0.000000 17 H 1.766033 0.000000 18 H 5.261692 4.523119 0.000000 19 H 3.582389 3.444046 7.936119 0.000000 20 H 4.556085 5.225589 7.031535 5.882351 0.000000 21 H 3.906046 3.455507 5.421430 4.723779 2.967187 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516026 0.573501 -0.395986 2 6 0 -0.565844 -0.934058 -0.521799 3 6 0 2.530700 -0.503929 -0.069251 4 6 0 -1.986285 -1.118558 -0.044794 5 6 0 -0.730286 1.549121 -0.316124 6 6 0 0.076608 0.311656 0.115941 7 8 0 3.788578 0.023612 -0.106379 8 8 0 -2.427328 -2.383690 -0.272027 9 8 0 -0.945036 2.398330 0.731815 10 8 0 0.122419 0.146122 1.522238 11 8 0 2.330084 -1.674496 0.156129 12 8 0 -2.685242 -0.263581 0.455336 13 8 0 -1.057582 1.796523 -1.449540 14 1 0 1.875390 1.509455 0.042202 15 1 0 1.516230 0.713607 -1.484603 16 1 0 -0.583825 -0.843747 -1.614659 17 1 0 0.025534 -1.815664 -0.271926 18 1 0 4.399041 -0.713925 0.070453 19 1 0 -3.352840 -2.413521 0.029080 20 1 0 -1.468731 3.146695 0.398107 21 1 0 -0.463451 0.808152 1.922845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0826773 0.5879093 0.4483917 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 865.6857441133 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.047023301 A.U. after 13 cycles Convg = 0.5222D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007216404 RMS 0.001411125 Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 5.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00017 0.00511 0.00675 0.01254 0.01363 Eigenvalues --- 0.01515 0.02045 0.02971 0.03945 0.03988 Eigenvalues --- 0.03994 0.04069 0.04303 0.04739 0.05283 Eigenvalues --- 0.05543 0.05583 0.07154 0.07691 0.09491 Eigenvalues --- 0.10097 0.12934 0.13335 0.15986 0.15996 Eigenvalues --- 0.16530 0.16726 0.17180 0.18375 0.22146 Eigenvalues --- 0.23113 0.24602 0.24995 0.25163 0.25520 Eigenvalues --- 0.26068 0.27076 0.31622 0.33629 0.34254 Eigenvalues --- 0.34295 0.34364 0.35048 0.36779 0.38274 Eigenvalues --- 0.39075 0.43502 0.51319 0.57066 0.76588 Eigenvalues --- 0.76663 0.83276 0.92769 0.93768 0.94303 Eigenvalues --- 0.96042 1.033071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.74205 0.66146 -0.70684 0.14682 -0.22648 DIIS coeff's: 0.32735 0.03940 0.07498 -0.62140 0.56265 Cosine: 0.576 > 0.000 Length: 0.862 GDIIS step was calculated using 10 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07058809 RMS(Int)= 0.00700018 Iteration 2 RMS(Cart)= 0.00728652 RMS(Int)= 0.00017208 Iteration 3 RMS(Cart)= 0.00012674 RMS(Int)= 0.00011457 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86415 0.00020 -0.00128 0.00355 0.00226 2.86641 R2 2.92911 -0.00220 -0.00037 -0.00439 -0.00477 2.92434 R3 2.06764 0.00019 -0.00003 -0.00160 -0.00163 2.06601 R4 2.07416 -0.00020 -0.00055 0.00031 -0.00024 2.07391 R5 2.85294 0.00029 0.00006 0.00174 0.00179 2.85473 R6 2.90997 -0.00066 0.00648 0.00410 0.01059 2.92056 R7 2.07253 -0.00010 -0.00033 0.00094 0.00061 2.07314 R8 2.06092 0.00045 -0.00041 -0.00042 -0.00083 2.06009 R9 2.57858 -0.00568 0.00146 -0.00739 -0.00594 2.57265 R10 2.28436 0.00078 -0.00097 0.00210 0.00113 2.28549 R11 2.56802 -0.00581 0.00122 -0.00940 -0.00818 2.55985 R12 2.29090 0.00139 -0.00080 0.00441 0.00361 2.29452 R13 2.90863 0.00020 -0.00045 0.00050 0.00005 2.90868 R14 2.58101 -0.00722 0.00241 -0.00648 -0.00408 2.57694 R15 2.27786 0.00268 -0.00141 0.00371 0.00230 2.28015 R16 2.67726 -0.00029 -0.00245 0.00617 0.00372 2.68098 R17 1.83984 0.00211 -0.00050 0.00138 0.00088 1.84072 R18 1.84006 0.00200 -0.00027 0.00089 0.00062 1.84068 R19 1.83767 0.00238 -0.00066 0.00153 0.00087 1.83855 R20 1.83412 -0.00028 0.00046 -0.00098 -0.00052 1.83360 A1 2.01575 -0.00309 -0.00677 0.00693 0.00009 2.01583 A2 1.87746 0.00120 -0.00059 0.00739 0.00680 1.88425 A3 1.88013 0.00110 0.00173 -0.00522 -0.00358 1.87655 A4 1.89362 0.00079 0.00393 -0.00341 0.00048 1.89410 A5 1.92763 0.00050 0.00096 -0.00951 -0.00861 1.91901 A6 1.86288 -0.00032 0.00146 0.00421 0.00568 1.86857 A7 1.93965 -0.00090 -0.00056 0.00072 0.00021 1.93986 A8 1.88544 0.00022 0.00036 -0.00269 -0.00212 1.88333 A9 1.91666 0.00059 -0.00326 0.00534 0.00211 1.91877 A10 1.93147 0.00011 0.00261 -0.00931 -0.00657 1.92491 A11 1.91009 -0.00008 0.00062 0.00237 0.00278 1.91287 A12 1.87944 0.00010 -0.00008 0.00368 0.00363 1.88307 A13 1.91394 0.00122 0.00399 0.00280 0.00682 1.92075 A14 2.23631 -0.00206 -0.00195 -0.00263 -0.00455 2.23176 A15 2.13227 0.00084 -0.00229 -0.00021 -0.00247 2.12980 A16 1.94582 0.00082 0.00675 0.00045 0.00738 1.95320 A17 2.19768 -0.00085 -0.00318 0.00086 -0.00213 2.19555 A18 2.13938 0.00004 -0.00423 -0.00103 -0.00508 2.13429 A19 1.94650 0.00147 0.00090 0.01003 0.01090 1.95740 A20 2.17890 -0.00136 0.00105 -0.00639 -0.00537 2.17352 A21 2.15453 -0.00006 -0.00037 -0.00397 -0.00437 2.15016 A22 1.96851 -0.00093 0.00414 -0.00390 0.00075 1.96926 A23 1.83206 0.00069 0.00042 0.00019 0.00089 1.83295 A24 1.89394 -0.00026 -0.00482 -0.02010 -0.02499 1.86895 A25 1.89169 0.00036 0.00504 -0.00385 0.00143 1.89313 A26 1.90717 0.00045 -0.00259 0.02230 0.01961 1.92678 A27 1.97092 -0.00035 -0.00256 0.00434 0.00130 1.97222 A28 1.85479 -0.00111 0.00487 -0.00717 -0.00230 1.85249 A29 1.86011 -0.00122 0.00780 -0.01336 -0.00557 1.85454 A30 1.87535 -0.00237 0.00616 -0.01763 -0.01147 1.86388 A31 1.88651 -0.00032 -0.00225 0.00582 0.00357 1.89008 D1 -2.74964 0.00022 0.01030 0.10770 0.11800 -2.63163 D2 0.43114 0.00003 0.01472 0.10879 0.12347 0.55461 D3 -0.63239 0.00011 0.01033 0.11344 0.12382 -0.50858 D4 2.54838 -0.00008 0.01475 0.11452 0.12928 2.67766 D5 1.36997 0.00088 0.01259 0.11942 0.13202 1.50199 D6 -1.73244 0.00069 0.01701 0.12051 0.13749 -1.59495 D7 -1.10577 0.00051 0.00507 -0.00895 -0.00397 -1.10973 D8 3.12133 0.00013 -0.00436 -0.00238 -0.00663 3.11470 D9 1.00981 0.00029 0.00130 0.00274 0.00392 1.01373 D10 3.06891 0.00043 0.00746 -0.02063 -0.01322 3.05569 D11 1.01282 0.00006 -0.00197 -0.01406 -0.01588 0.99694 D12 -1.09870 0.00022 0.00369 -0.00895 -0.00533 -1.10403 D13 1.03274 0.00008 0.00291 -0.01838 -0.01551 1.01723 D14 -1.02335 -0.00030 -0.00653 -0.01181 -0.01818 -1.04153 D15 -3.13487 -0.00014 -0.00087 -0.00670 -0.00762 3.14069 D16 -2.82846 -0.00002 0.00677 0.03765 0.04434 -2.78411 D17 0.33922 -0.00040 0.01111 0.02513 0.03605 0.37526 D18 1.33275 0.00026 0.00315 0.05049 0.05371 1.38645 D19 -1.78276 -0.00012 0.00750 0.03797 0.04541 -1.73735 D20 -0.71248 -0.00031 0.00453 0.04468 0.04941 -0.66307 D21 2.45520 -0.00069 0.00888 0.03216 0.04111 2.49630 D22 -3.09707 -0.00038 -0.06992 0.00483 -0.06505 3.12106 D23 -1.07637 0.00017 -0.06296 0.00041 -0.06263 -1.13900 D24 1.07807 0.00026 -0.06482 0.01734 -0.04745 1.03062 D25 -1.00221 -0.00062 -0.06764 -0.00426 -0.07190 -1.07411 D26 1.01849 -0.00007 -0.06068 -0.00868 -0.06948 0.94901 D27 -3.11024 0.00001 -0.06254 0.00824 -0.05430 3.11864 D28 1.06629 -0.00048 -0.06588 -0.00392 -0.06971 0.99658 D29 3.08699 0.00007 -0.05892 -0.00834 -0.06729 3.01970 D30 -1.04175 0.00015 -0.06078 0.00858 -0.05211 -1.09386 D31 -3.09906 -0.00006 0.00277 0.00911 0.01196 -3.08710 D32 0.00613 0.00004 -0.00116 0.00803 0.00680 0.01292 D33 -3.10520 -0.00024 0.00351 -0.00478 -0.00109 -3.10629 D34 0.01132 0.00010 -0.00018 0.00729 0.00692 0.01824 D35 -1.79477 -0.00065 -0.00313 -0.02822 -0.03146 -1.82624 D36 2.38085 -0.00013 -0.01187 -0.02180 -0.03355 2.34729 D37 0.26528 -0.00072 -0.01022 -0.05008 -0.06032 0.20496 D38 1.26243 0.00001 0.01779 -0.03271 -0.01501 1.24742 D39 -0.84513 0.00054 0.00906 -0.02629 -0.01710 -0.86223 D40 -2.96070 -0.00006 0.01071 -0.05457 -0.04387 -3.00457 D41 -3.12558 0.00045 0.01110 0.01800 0.02908 -3.09650 D42 0.09901 -0.00013 -0.00962 0.02256 0.01296 0.11197 D43 2.13638 0.00107 0.02972 0.19806 0.22784 2.36423 D44 -1.99389 0.00004 0.03053 0.19448 0.22489 -1.76900 D45 0.11289 0.00059 0.03349 0.20805 0.24160 0.35449 Item Value Threshold Converged? Maximum Force 0.007216 0.002500 NO RMS Force 0.001411 0.001667 YES Maximum Displacement 0.224841 0.010000 NO RMS Displacement 0.072600 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.576666 0.000000 3 C 1.516841 3.163682 0.000000 4 C 3.908755 1.510660 4.539024 0.000000 5 C 2.449182 2.502961 3.861400 3.006845 0.000000 6 C 1.547495 1.545493 2.591628 2.520932 1.539205 7 O 2.360124 4.487217 1.361386 5.857708 4.760027 8 O 4.923753 2.375771 5.268926 1.354612 4.326505 9 O 3.287435 3.578486 4.619375 3.758196 1.363657 10 O 2.386908 2.435074 2.932604 2.916837 2.467462 11 O 2.452724 3.061976 1.209427 4.331611 4.481998 12 O 4.379825 2.429420 5.233302 1.214206 2.838533 13 O 3.027295 2.932531 4.473398 3.445045 1.206604 14 H 1.093287 3.502625 2.125744 4.676533 2.621569 15 H 1.097468 2.811893 2.123073 4.216093 2.666847 16 H 2.841960 1.097058 3.550852 2.122438 2.695379 17 H 2.793897 1.090151 2.810800 2.143284 3.452044 18 H 3.193810 5.010893 1.881340 6.360512 5.608124 19 H 5.718914 3.202935 6.142362 1.876836 4.811291 20 H 4.040914 4.262841 5.455592 4.324398 1.890164 21 H 3.118094 2.930680 3.862840 2.993888 2.410829 6 7 8 9 10 6 C 0.000000 7 O 3.704835 0.000000 8 O 3.697967 6.627422 0.000000 9 O 2.410710 5.344981 5.110562 0.000000 10 O 1.418714 3.906958 4.003371 2.621260 0.000000 11 O 3.025478 2.250000 4.771624 5.307360 3.223113 12 O 2.850501 6.466600 2.250859 3.206162 3.025173 13 O 2.435306 5.339509 4.638969 2.262105 3.602793 14 H 2.159864 2.404048 5.804308 3.065032 2.644216 15 H 2.181328 2.810904 5.162141 3.741205 3.342284 16 H 2.183560 4.799915 2.779745 3.978334 3.379507 17 H 2.169633 4.169855 2.510298 4.454003 2.712219 18 H 4.422417 0.974066 6.980217 6.210628 4.507790 19 H 4.375438 7.491462 0.974048 5.425868 4.543408 20 H 3.240976 6.133694 5.655812 0.972916 3.584058 21 H 1.954073 4.767534 4.165026 2.129657 0.970298 11 12 13 14 15 11 O 0.000000 12 O 5.210184 0.000000 13 O 5.092405 3.350141 0.000000 14 H 3.241968 4.924638 3.279506 0.000000 15 H 2.959947 4.755834 2.780368 1.761748 0.000000 16 H 3.535008 2.990774 2.648050 3.801424 2.634760 17 H 2.320657 3.217818 3.938683 3.804356 3.115702 18 H 2.275376 7.063182 6.199131 3.351936 3.616034 19 H 5.673850 2.277764 5.118727 6.526510 5.989262 20 H 6.180561 3.638540 2.309218 3.771788 4.309908 21 H 4.190153 2.704361 3.592874 3.197996 3.992122 16 17 18 19 20 16 H 0.000000 17 H 1.768280 0.000000 18 H 5.353003 4.499156 0.000000 19 H 3.600545 3.439860 7.863985 0.000000 20 H 4.490505 5.223679 7.034339 5.885473 0.000000 21 H 3.834720 3.414093 5.412135 4.519298 3.043314 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515279 0.580333 -0.404283 2 6 0 -0.581341 -0.908476 -0.568106 3 6 0 2.519208 -0.509993 -0.081600 4 6 0 -1.975880 -1.138259 -0.034670 5 6 0 -0.719754 1.578497 -0.321896 6 6 0 0.072318 0.325825 0.093541 7 8 0 3.764606 0.024986 0.045496 8 8 0 -2.392356 -2.410784 -0.240101 9 8 0 -0.973280 2.400799 0.735981 10 8 0 0.140887 0.154559 1.500209 11 8 0 2.319020 -1.698902 0.013981 12 8 0 -2.677466 -0.304790 0.501430 13 8 0 -1.022578 1.850814 -1.457693 14 1 0 1.876094 1.512574 0.038453 15 1 0 1.516818 0.719147 -1.492936 16 1 0 -0.654761 -0.764272 -1.653164 17 1 0 0.035280 -1.789310 -0.388270 18 1 0 4.366807 -0.724720 0.200733 19 1 0 -3.303101 -2.458224 0.102043 20 1 0 -1.508096 3.139114 0.396234 21 1 0 -0.578672 0.664670 1.904562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0633292 0.5938213 0.4485954 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.9768074258 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.047881667 A.U. after 13 cycles Convg = 0.5730D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007188262 RMS 0.001362424 Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 5.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00472 0.00672 0.01156 0.01292 Eigenvalues --- 0.01439 0.02041 0.02931 0.03983 0.03990 Eigenvalues --- 0.04050 0.04058 0.04159 0.04727 0.05294 Eigenvalues --- 0.05540 0.05595 0.07273 0.08167 0.09478 Eigenvalues --- 0.10051 0.12924 0.13322 0.15754 0.16051 Eigenvalues --- 0.16234 0.16563 0.17900 0.18400 0.20867 Eigenvalues --- 0.22778 0.24607 0.24756 0.25134 0.25485 Eigenvalues --- 0.26139 0.27076 0.31633 0.33847 0.34243 Eigenvalues --- 0.34295 0.34379 0.34709 0.36939 0.38405 Eigenvalues --- 0.38891 0.46376 0.51463 0.54798 0.74487 Eigenvalues --- 0.76599 0.76748 0.92726 0.93951 0.94194 Eigenvalues --- 0.98210 1.036541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.33150 -3.89120 2.21000 1.34922 -0.08861 DIIS coeff's: -0.81579 0.29116 0.01848 -0.26626 -0.94176 DIIS coeff's: 0.74113 0.06213 Cosine: 0.125 > 0.000 Length: 1.057 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03029113 RMS(Int)= 0.00045674 Iteration 2 RMS(Cart)= 0.00054315 RMS(Int)= 0.00015960 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015960 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86641 -0.00031 0.00207 0.00231 0.00438 2.87079 R2 2.92434 -0.00143 0.00190 0.00190 0.00379 2.92813 R3 2.06601 0.00013 0.00082 0.00002 0.00084 2.06686 R4 2.07391 -0.00006 -0.00174 0.00123 -0.00051 2.07340 R5 2.85473 -0.00104 0.00346 -0.00010 0.00336 2.85809 R6 2.92056 -0.00293 -0.00324 -0.00013 -0.00337 2.91719 R7 2.07314 -0.00020 -0.00198 0.00071 -0.00127 2.07187 R8 2.06009 0.00054 0.00071 -0.00009 0.00062 2.06071 R9 2.57265 -0.00428 0.00032 -0.00498 -0.00467 2.56798 R10 2.28549 0.00122 -0.00362 0.00428 0.00066 2.28615 R11 2.55985 -0.00327 0.00179 -0.00477 -0.00298 2.55686 R12 2.29452 0.00064 -0.00511 0.00502 -0.00010 2.29442 R13 2.90868 -0.00024 0.00460 0.00061 0.00521 2.91389 R14 2.57694 -0.00719 -0.00433 -0.00496 -0.00928 2.56765 R15 2.28015 0.00254 -0.00243 0.00507 0.00264 2.28279 R16 2.68098 -0.00232 -0.01150 0.00580 -0.00569 2.67529 R17 1.84072 0.00182 0.00208 0.00232 0.00440 1.84511 R18 1.84068 0.00194 0.00201 0.00242 0.00443 1.84512 R19 1.83855 0.00223 0.00276 0.00255 0.00531 1.84385 R20 1.83360 0.00016 0.00132 -0.00010 0.00122 1.83482 A1 2.01583 -0.00334 -0.00332 0.00866 0.00530 2.02114 A2 1.88425 0.00109 -0.00544 0.00331 -0.00215 1.88210 A3 1.87655 0.00123 -0.00022 0.00079 0.00059 1.87714 A4 1.89410 0.00084 0.00318 -0.00535 -0.00224 1.89185 A5 1.91901 0.00070 0.00406 -0.00423 -0.00024 1.91878 A6 1.86857 -0.00035 0.00215 -0.00390 -0.00178 1.86679 A7 1.93986 -0.00249 0.00708 0.00201 0.00918 1.94904 A8 1.88333 0.00078 0.00002 0.00144 0.00167 1.88500 A9 1.91877 0.00107 -0.00785 0.00364 -0.00405 1.91473 A10 1.92491 0.00034 0.00226 -0.00611 -0.00379 1.92111 A11 1.91287 0.00055 -0.00428 0.00251 -0.00203 1.91085 A12 1.88307 -0.00018 0.00247 -0.00369 -0.00130 1.88177 A13 1.92075 0.00050 0.00220 -0.00345 -0.00126 1.91949 A14 2.23176 -0.00208 -0.00233 0.00196 -0.00038 2.23138 A15 2.12980 0.00158 0.00071 0.00062 0.00132 2.13112 A16 1.95320 0.00024 -0.00441 0.00037 -0.00401 1.94920 A17 2.19555 -0.00184 0.00490 -0.00305 0.00189 2.19743 A18 2.13429 0.00160 -0.00057 0.00270 0.00216 2.13645 A19 1.95740 0.00005 -0.00463 0.00755 0.00328 1.96068 A20 2.17352 -0.00139 0.00249 -0.00642 -0.00358 2.16994 A21 2.15016 0.00138 0.00039 -0.00011 0.00064 2.15079 A22 1.96926 -0.00108 -0.00193 -0.00217 -0.00384 1.96542 A23 1.83295 0.00114 0.00242 -0.00605 -0.00315 1.82980 A24 1.86895 0.00056 0.01450 -0.00025 0.01391 1.88286 A25 1.89313 0.00001 0.00744 -0.00479 0.00338 1.89650 A26 1.92678 0.00009 -0.01235 0.00500 -0.00734 1.91944 A27 1.97222 -0.00072 -0.01109 0.00792 -0.00283 1.96939 A28 1.85249 -0.00069 0.00416 -0.00453 -0.00037 1.85212 A29 1.85454 -0.00016 0.00398 -0.00271 0.00127 1.85581 A30 1.86388 -0.00144 0.00060 0.00027 0.00087 1.86475 A31 1.89008 -0.00169 -0.00567 -0.00200 -0.00767 1.88241 D1 -2.63163 0.00025 -0.08500 0.05675 -0.02826 -2.65989 D2 0.55461 0.00010 -0.09977 0.07921 -0.02054 0.53407 D3 -0.50858 -0.00008 -0.08742 0.05817 -0.02923 -0.53781 D4 2.67766 -0.00023 -0.10219 0.08063 -0.02151 2.65615 D5 1.50199 0.00068 -0.08771 0.05568 -0.03208 1.46992 D6 -1.59495 0.00054 -0.10249 0.07815 -0.02436 -1.61931 D7 -1.10973 0.00018 0.03585 -0.00958 0.02626 -1.08348 D8 3.11470 0.00003 0.02503 0.00108 0.02614 3.14084 D9 1.01373 0.00000 0.02902 -0.00484 0.02419 1.03792 D10 3.05569 0.00039 0.04288 -0.01572 0.02716 3.08285 D11 0.99694 0.00025 0.03206 -0.00505 0.02704 1.02398 D12 -1.10403 0.00022 0.03605 -0.01098 0.02509 -1.07895 D13 1.01723 -0.00007 0.03635 -0.00559 0.03071 1.04793 D14 -1.04153 -0.00021 0.02552 0.00507 0.03059 -1.01093 D15 3.14069 -0.00024 0.02951 -0.00085 0.02864 -3.11386 D16 -2.78411 -0.00048 -0.06325 0.00663 -0.05673 -2.84085 D17 0.37526 -0.00055 -0.06426 0.00514 -0.05932 0.31594 D18 1.38645 0.00012 -0.07081 0.01200 -0.05878 1.32768 D19 -1.73735 0.00005 -0.07182 0.01051 -0.06136 -1.79872 D20 -0.66307 -0.00072 -0.06975 0.01358 -0.05596 -0.71903 D21 2.49630 -0.00078 -0.07076 0.01209 -0.05854 2.43776 D22 3.12106 -0.00009 -0.00293 -0.00181 -0.00472 3.11635 D23 -1.13900 0.00069 0.00487 -0.01351 -0.00867 -1.14768 D24 1.03062 -0.00014 -0.01108 -0.00354 -0.01475 1.01587 D25 -1.07411 -0.00049 0.00354 -0.00271 0.00082 -1.07329 D26 0.94901 0.00029 0.01134 -0.01441 -0.00313 0.94588 D27 3.11864 -0.00055 -0.00461 -0.00443 -0.00921 3.10943 D28 0.99658 -0.00016 0.00492 -0.00940 -0.00429 0.99229 D29 3.01970 0.00061 0.01271 -0.02110 -0.00825 3.01145 D30 -1.09386 -0.00022 -0.00324 -0.01113 -0.01432 -1.10819 D31 -3.08710 -0.00020 -0.01851 0.01283 -0.00572 -3.09282 D32 0.01292 -0.00017 -0.00496 -0.00804 -0.01296 -0.00004 D33 -3.10629 -0.00011 -0.00496 -0.00064 -0.00547 -3.11175 D34 0.01824 -0.00008 -0.00357 0.00072 -0.00299 0.01526 D35 -1.82624 -0.00099 0.00548 -0.01928 -0.01405 -1.84029 D36 2.34729 -0.00035 0.00117 -0.01096 -0.00954 2.33775 D37 0.20496 0.00001 0.01841 -0.01921 -0.00072 0.20424 D38 1.24742 -0.00029 -0.00520 -0.00282 -0.00832 1.23909 D39 -0.86223 0.00035 -0.00951 0.00550 -0.00382 -0.86605 D40 -3.00457 0.00071 0.00773 -0.00275 0.00501 -2.99956 D41 -3.09650 -0.00009 -0.01966 0.00402 -0.01559 -3.11209 D42 0.11197 -0.00065 -0.00912 -0.01189 -0.02106 0.09092 D43 2.36423 0.00166 -0.11452 0.11124 -0.00362 2.36060 D44 -1.76900 0.00074 -0.11580 0.11147 -0.00390 -1.77290 D45 0.35449 0.00032 -0.12120 0.11447 -0.00681 0.34768 Item Value Threshold Converged? Maximum Force 0.007188 0.002500 NO RMS Force 0.001362 0.001667 YES Maximum Displacement 0.133546 0.010000 NO RMS Displacement 0.030214 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.573561 0.000000 3 C 1.519157 3.152747 0.000000 4 C 3.914106 1.512437 4.536732 0.000000 5 C 2.449997 2.506790 3.867686 3.026680 0.000000 6 C 1.549502 1.543709 2.599615 2.528816 1.541962 7 O 2.359066 4.474405 1.358918 5.857650 4.768762 8 O 4.925573 2.372799 5.269263 1.353034 4.332365 9 O 3.294478 3.575483 4.641271 3.769136 1.358743 10 O 2.398363 2.424960 2.968457 2.908939 2.465029 11 O 2.454935 3.045736 1.209778 4.319006 4.485057 12 O 4.388371 2.432156 5.229002 1.214155 2.880725 13 O 3.021618 2.937129 4.464635 3.468028 1.208003 14 H 1.093733 3.500239 2.126491 4.684619 2.632917 15 H 1.097197 2.821816 2.125328 4.228437 2.651113 16 H 2.833608 1.096385 3.526694 2.124735 2.694218 17 H 2.785777 1.090481 2.790797 2.142162 3.454461 18 H 3.195612 4.997186 1.880620 6.357235 5.618365 19 H 5.726226 3.204038 6.145914 1.878020 4.827910 20 H 4.042731 4.267336 5.470707 4.349738 1.888512 21 H 3.123594 2.918614 3.896496 2.987391 2.397657 6 7 8 9 10 6 C 0.000000 7 O 3.714759 0.000000 8 O 3.708515 6.627179 0.000000 9 O 2.411737 5.379677 5.120717 0.000000 10 O 1.415701 3.955186 4.025692 2.621336 0.000000 11 O 3.030517 2.248919 4.767285 5.323830 3.255612 12 O 2.855265 6.469151 2.250743 3.227600 2.985470 13 O 2.436762 5.327188 4.629886 2.259306 3.600292 14 H 2.160285 2.409652 5.810619 3.082820 2.645246 15 H 2.182720 2.795092 5.161120 3.726253 3.349476 16 H 2.178719 4.769038 2.750410 3.970300 3.368545 17 H 2.166823 4.146740 2.521244 4.452491 2.706185 18 H 4.433551 0.976393 6.979161 6.247361 4.558842 19 H 4.389918 7.497039 0.976394 5.445021 4.562401 20 H 3.245125 6.157410 5.672612 0.975725 3.588385 21 H 1.946744 4.817804 4.191415 2.119262 0.970944 11 12 13 14 15 11 O 0.000000 12 O 5.189953 0.000000 13 O 5.080660 3.415824 0.000000 14 H 3.239997 4.936385 3.291716 0.000000 15 H 2.970530 4.777115 2.755072 1.760731 0.000000 16 H 3.504968 3.014690 2.647370 3.800718 2.639637 17 H 2.295205 3.206218 3.940028 3.791538 3.128295 18 H 2.274592 7.059489 6.187569 3.357207 3.608580 19 H 5.668969 2.280068 5.125652 6.539266 5.994691 20 H 6.192980 3.690193 2.306426 3.785061 4.285404 21 H 4.222243 2.661353 3.580485 3.197776 3.986345 16 17 18 19 20 16 H 0.000000 17 H 1.767168 0.000000 18 H 5.320284 4.474478 0.000000 19 H 3.584416 3.447493 7.867015 0.000000 20 H 4.487942 5.228385 7.061012 5.915999 0.000000 21 H 3.818142 3.410191 5.467408 4.544958 3.040040 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519843 0.585421 -0.381010 2 6 0 -0.570991 -0.905989 -0.546318 3 6 0 2.520825 -0.514166 -0.069916 4 6 0 -1.971010 -1.149492 -0.028514 5 6 0 -0.715319 1.587536 -0.333006 6 6 0 0.070712 0.336340 0.107802 7 8 0 3.770347 0.010395 0.031016 8 8 0 -2.391375 -2.407323 -0.296570 9 8 0 -0.993914 2.415586 0.707619 10 8 0 0.107576 0.177800 1.514115 11 8 0 2.312164 -1.701718 0.028780 12 8 0 -2.668843 -0.338647 0.545710 13 8 0 -0.997090 1.846396 -1.478811 14 1 0 1.884385 1.509560 0.076515 15 1 0 1.526734 0.741589 -1.467014 16 1 0 -0.630245 -0.770912 -1.632735 17 1 0 0.050196 -1.780982 -0.352251 18 1 0 4.369729 -0.744788 0.185232 19 1 0 -3.304492 -2.469946 0.043489 20 1 0 -1.511382 3.159637 0.346156 21 1 0 -0.620205 0.698028 1.891513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0547958 0.5934437 0.4480776 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.2919466564 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.047950937 A.U. after 12 cycles Convg = 0.6539D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004471438 RMS 0.001145504 Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.59D-01 RLast= 1.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00427 0.00710 0.00833 0.01270 Eigenvalues --- 0.01451 0.02193 0.02906 0.03866 0.03987 Eigenvalues --- 0.03996 0.04042 0.04230 0.04672 0.05352 Eigenvalues --- 0.05554 0.05606 0.07243 0.08011 0.09593 Eigenvalues --- 0.10109 0.13109 0.13357 0.16031 0.16062 Eigenvalues --- 0.16527 0.17236 0.17958 0.18258 0.22064 Eigenvalues --- 0.23894 0.24629 0.25043 0.25306 0.25846 Eigenvalues --- 0.26481 0.27020 0.33157 0.33662 0.34231 Eigenvalues --- 0.34320 0.34403 0.35494 0.37005 0.38849 Eigenvalues --- 0.40436 0.51309 0.51423 0.55421 0.74582 Eigenvalues --- 0.76613 0.76698 0.92707 0.93979 0.94290 Eigenvalues --- 0.98448 1.029881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.20112 1.26004 -1.46116 Cosine: 0.982 > 0.840 Length: 1.352 GDIIS step was calculated using 3 of the last 13 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.10600365 RMS(Int)= 0.04463073 Iteration 2 RMS(Cart)= 0.03492410 RMS(Int)= 0.00930563 Iteration 3 RMS(Cart)= 0.00898896 RMS(Int)= 0.00026449 Iteration 4 RMS(Cart)= 0.00024727 RMS(Int)= 0.00008112 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87079 -0.00126 0.00185 0.00343 0.00527 2.87607 R2 2.92813 -0.00245 -0.00274 -0.00467 -0.00741 2.92072 R3 2.06686 0.00002 -0.00098 -0.00142 -0.00240 2.06446 R4 2.07340 -0.00005 -0.00020 -0.00036 -0.00056 2.07284 R5 2.85809 -0.00217 0.00146 0.00124 0.00270 2.86079 R6 2.91719 -0.00201 0.00653 0.00529 0.01183 2.92901 R7 2.07187 0.00030 0.00028 0.00007 0.00035 2.07222 R8 2.06071 0.00039 -0.00048 -0.00021 -0.00070 2.06001 R9 2.56798 -0.00273 -0.00425 -0.00904 -0.01329 2.55470 R10 2.28615 0.00097 0.00079 0.00189 0.00268 2.28882 R11 2.55686 -0.00202 -0.00554 -0.00977 -0.01531 2.54155 R12 2.29442 0.00070 0.00232 0.00361 0.00593 2.30035 R13 2.91389 -0.00130 0.00049 0.00280 0.00330 2.91718 R14 2.56765 -0.00447 -0.00346 -0.01074 -0.01419 2.55346 R15 2.28279 0.00124 0.00172 0.00386 0.00557 2.28837 R16 2.67529 -0.00011 0.00189 -0.00159 0.00030 2.67559 R17 1.84511 -0.00025 0.00096 0.00327 0.00423 1.84934 R18 1.84512 -0.00026 0.00080 0.00323 0.00403 1.84914 R19 1.84385 -0.00027 0.00103 0.00388 0.00492 1.84877 R20 1.83482 -0.00052 -0.00023 0.00047 0.00024 1.83506 A1 2.02114 -0.00296 0.00053 -0.00381 -0.00333 2.01781 A2 1.88210 0.00086 0.00419 0.00634 0.01053 1.89263 A3 1.87714 0.00120 -0.00226 -0.00018 -0.00253 1.87461 A4 1.89185 0.00082 0.00011 -0.00013 -0.00003 1.89183 A5 1.91878 0.00047 -0.00558 -0.00759 -0.01322 1.90556 A6 1.86679 -0.00022 0.00351 0.00650 0.01000 1.87679 A7 1.94904 -0.00423 0.00095 -0.00179 -0.00087 1.94817 A8 1.88500 0.00066 -0.00122 0.00063 -0.00062 1.88438 A9 1.91473 0.00194 0.00101 0.00191 0.00289 1.91761 A10 1.92111 0.00159 -0.00458 -0.00723 -0.01180 1.90931 A11 1.91085 0.00073 0.00161 0.00384 0.00545 1.91630 A12 1.88177 -0.00058 0.00223 0.00276 0.00500 1.88678 A13 1.91949 0.00044 0.00429 0.00577 0.01001 1.92950 A14 2.23138 -0.00153 -0.00297 -0.00665 -0.00966 2.22171 A15 2.13112 0.00111 -0.00148 0.00035 -0.00118 2.12994 A16 1.94920 0.00071 0.00441 0.00603 0.01041 1.95961 A17 2.19743 -0.00197 -0.00121 -0.00486 -0.00610 2.19134 A18 2.13645 0.00126 -0.00309 -0.00112 -0.00423 2.13222 A19 1.96068 -0.00046 0.00733 0.01129 0.01832 1.97900 A20 2.16994 -0.00079 -0.00379 -0.00822 -0.01231 2.15764 A21 2.15079 0.00128 -0.00277 -0.00141 -0.00447 2.14633 A22 1.96542 -0.00022 0.00014 -0.00247 -0.00219 1.96323 A23 1.82980 0.00168 0.00029 0.00172 0.00196 1.83176 A24 1.88286 -0.00125 -0.01489 -0.01663 -0.03147 1.85139 A25 1.89650 -0.00134 0.00122 0.00051 0.00163 1.89814 A26 1.91944 0.00127 0.01200 0.01545 0.02736 1.94680 A27 1.96939 -0.00015 0.00059 0.00048 0.00073 1.97012 A28 1.85212 -0.00052 -0.00152 -0.00303 -0.00455 1.84757 A29 1.85581 -0.00037 -0.00348 -0.00240 -0.00588 1.84993 A30 1.86475 -0.00132 -0.00732 -0.00965 -0.01697 1.84778 A31 1.88241 0.00011 0.00162 -0.00469 -0.00307 1.87934 D1 -2.65989 0.00041 0.07365 0.11998 0.19364 -2.46625 D2 0.53407 -0.00018 0.07786 0.13157 0.20941 0.74348 D3 -0.53781 0.00014 0.07731 0.12210 0.19942 -0.33838 D4 2.65615 -0.00045 0.08153 0.13369 0.21520 2.87135 D5 1.46992 0.00092 0.08236 0.13274 0.21512 1.68503 D6 -1.61931 0.00033 0.08657 0.14433 0.23089 -1.38842 D7 -1.08348 -0.00056 -0.00023 -0.00687 -0.00718 -1.09065 D8 3.14084 0.00014 -0.00196 -0.00725 -0.00919 3.13165 D9 1.03792 0.00005 0.00468 -0.00045 0.00422 1.04214 D10 3.08285 -0.00029 -0.00612 -0.01244 -0.01861 3.06424 D11 1.02398 0.00041 -0.00785 -0.01282 -0.02063 1.00335 D12 -1.07895 0.00032 -0.00121 -0.00602 -0.00722 -1.08616 D13 1.04793 -0.00076 -0.00728 -0.01596 -0.02327 1.02466 D14 -1.01093 -0.00005 -0.00901 -0.01634 -0.02529 -1.03622 D15 -3.11386 -0.00015 -0.00238 -0.00955 -0.01188 -3.12573 D16 -2.84085 -0.00014 0.02358 -0.00041 0.02316 -2.81768 D17 0.31594 0.00002 0.01799 -0.00351 0.01448 0.33042 D18 1.32768 0.00007 0.02944 0.00927 0.03872 1.36639 D19 -1.79872 0.00023 0.02385 0.00617 0.03003 -1.76869 D20 -0.71903 -0.00069 0.02692 0.00456 0.03148 -0.68755 D21 2.43776 -0.00053 0.02133 0.00146 0.02279 2.46056 D22 3.11635 -0.00005 -0.04240 -0.06279 -0.10521 3.01113 D23 -1.14768 0.00104 -0.04119 -0.06178 -0.10305 -1.25073 D24 1.01587 0.00079 -0.03194 -0.05076 -0.08261 0.93327 D25 -1.07329 -0.00090 -0.04633 -0.06801 -0.11435 -1.18763 D26 0.94588 0.00019 -0.04512 -0.06700 -0.11219 0.83369 D27 3.10943 -0.00006 -0.03587 -0.05598 -0.09174 3.01769 D28 0.99229 -0.00021 -0.04537 -0.06665 -0.11205 0.88024 D29 3.01145 0.00088 -0.04416 -0.06564 -0.10989 2.90156 D30 -1.10819 0.00063 -0.03491 -0.05462 -0.08944 -1.19763 D31 -3.09282 -0.00020 0.00721 0.00860 0.01585 -3.07697 D32 -0.00004 0.00026 0.00324 -0.00247 0.00072 0.00069 D33 -3.11175 0.00002 -0.00119 -0.00089 -0.00208 -3.11383 D34 0.01526 -0.00016 0.00420 0.00204 0.00624 0.02150 D35 -1.84029 -0.00018 -0.02156 -0.04798 -0.06948 -1.90977 D36 2.33775 -0.00016 -0.02250 -0.04629 -0.06882 2.26893 D37 0.20424 -0.00073 -0.03899 -0.06665 -0.10558 0.09866 D38 1.23909 0.00049 -0.01043 -0.01871 -0.02914 1.20995 D39 -0.86605 0.00050 -0.01138 -0.01702 -0.02849 -0.89454 D40 -2.99956 -0.00007 -0.02787 -0.03738 -0.06524 -3.06480 D41 -3.11209 0.00023 0.01738 0.01873 0.03622 -3.07587 D42 0.09092 -0.00034 0.00649 -0.00988 -0.00349 0.08743 D43 2.36060 0.00159 0.14673 0.29615 0.44307 2.80368 D44 -1.77290 0.00132 0.14479 0.29201 0.43661 -1.33629 D45 0.34768 0.00040 0.15532 0.30408 0.45940 0.80707 Item Value Threshold Converged? Maximum Force 0.004471 0.002500 NO RMS Force 0.001146 0.001667 YES Maximum Displacement 0.497118 0.010000 NO RMS Displacement 0.123078 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.573625 0.000000 3 C 1.521948 3.152418 0.000000 4 C 3.910179 1.513865 4.489793 0.000000 5 C 2.450110 2.514765 3.869188 3.099089 0.000000 6 C 1.545581 1.549967 2.595920 2.534450 1.543706 7 O 2.364006 4.461688 1.351887 5.767274 4.741643 8 O 4.909894 2.375776 5.208384 1.344930 4.390636 9 O 3.338316 3.560979 4.681526 3.772846 1.351232 10 O 2.367588 2.453312 2.930506 2.900605 2.467236 11 O 2.452992 3.053195 1.211194 4.290329 4.508434 12 O 4.388914 2.432428 5.172959 1.217295 2.986342 13 O 3.001874 2.945593 4.450828 3.590235 1.210952 14 H 1.092465 3.500240 2.135800 4.684582 2.621967 15 H 1.096901 2.797629 2.125644 4.233143 2.651958 16 H 2.877659 1.096572 3.609653 2.125657 2.642799 17 H 2.743491 1.090112 2.749222 2.145231 3.454843 18 H 3.198832 4.983593 1.873057 6.255940 5.597445 19 H 5.707539 3.204828 6.070782 1.868571 4.897987 20 H 4.078365 4.235016 5.505807 4.359552 1.872418 21 H 3.198227 2.740904 3.884773 2.679158 2.529638 6 7 8 9 10 6 C 0.000000 7 O 3.660478 0.000000 8 O 3.709228 6.531654 0.000000 9 O 2.421760 5.361823 5.115246 0.000000 10 O 1.415860 3.774538 4.022985 2.634354 0.000000 11 O 3.072979 2.243151 4.709350 5.406650 3.353028 12 O 2.856097 6.343623 2.243631 3.238403 2.936042 13 O 2.433039 5.332020 4.737677 2.252425 3.603486 14 H 2.155897 2.384712 5.798359 3.143606 2.611655 15 H 2.169333 2.898980 5.148256 3.769850 3.320220 16 H 2.175715 4.889064 2.772877 3.888656 3.381153 17 H 2.176049 4.094283 2.521965 4.465626 2.783973 18 H 4.390573 0.978630 6.866325 6.242175 4.409914 19 H 4.384900 7.370171 0.978525 5.435872 4.537571 20 H 3.245584 6.159312 5.669060 0.978328 3.604008 21 H 1.944912 4.739944 3.852203 2.370807 0.971073 11 12 13 14 15 11 O 0.000000 12 O 5.169179 0.000000 13 O 5.050273 3.601183 0.000000 14 H 3.270225 4.939954 3.254259 0.000000 15 H 2.887045 4.807791 2.730378 1.765969 0.000000 16 H 3.553967 3.004727 2.586323 3.821812 2.665909 17 H 2.268576 3.213894 3.910539 3.766208 3.026651 18 H 2.263398 6.922991 6.187975 3.346748 3.679893 19 H 5.606162 2.264495 5.266311 6.522792 5.991799 20 H 6.252434 3.733218 2.280690 3.842116 4.319508 21 H 4.227761 2.337103 3.688254 3.387563 4.048039 16 17 18 19 20 16 H 0.000000 17 H 1.770238 0.000000 18 H 5.440864 4.422880 0.000000 19 H 3.600724 3.451224 7.719475 0.000000 20 H 4.369599 5.217012 7.070751 5.920470 0.000000 21 H 3.654351 3.260587 5.373302 4.172984 3.282807 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514223 0.607448 -0.394779 2 6 0 -0.587147 -0.862765 -0.609863 3 6 0 2.501442 -0.509244 -0.087005 4 6 0 -1.935385 -1.191968 -0.005159 5 6 0 -0.709552 1.634544 -0.340590 6 6 0 0.062716 0.365008 0.077630 7 8 0 3.700000 0.002560 0.272318 8 8 0 -2.329161 -2.446135 -0.289488 9 8 0 -1.070800 2.411277 0.704405 10 8 0 0.130019 0.199270 1.482144 11 8 0 2.320081 -1.701309 -0.201371 12 8 0 -2.616665 -0.434005 0.660542 13 8 0 -0.950462 1.924230 -1.491437 14 1 0 1.878185 1.527709 0.067963 15 1 0 1.519013 0.759518 -1.481077 16 1 0 -0.737520 -0.646811 -1.674392 17 1 0 0.075461 -1.724632 -0.529356 18 1 0 4.293236 -0.766115 0.394487 19 1 0 -3.212082 -2.550694 0.119204 20 1 0 -1.598868 3.142049 0.324612 21 1 0 -0.759298 0.353721 1.840255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0224404 0.6041721 0.4514746 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.0805717985 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.049505986 A.U. after 14 cycles Convg = 0.5250D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004050595 RMS 0.001359609 Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.90D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00427 0.00627 0.00880 0.01296 Eigenvalues --- 0.01478 0.02094 0.03018 0.03918 0.03984 Eigenvalues --- 0.03998 0.04065 0.04245 0.04631 0.05347 Eigenvalues --- 0.05472 0.05624 0.07293 0.08025 0.09573 Eigenvalues --- 0.09940 0.12876 0.13303 0.14484 0.16036 Eigenvalues --- 0.16141 0.16870 0.17493 0.18252 0.20382 Eigenvalues --- 0.23559 0.24632 0.25049 0.25264 0.25735 Eigenvalues --- 0.26328 0.27034 0.32606 0.33655 0.34209 Eigenvalues --- 0.34314 0.34403 0.35284 0.36872 0.37913 Eigenvalues --- 0.40372 0.48483 0.51478 0.56965 0.76116 Eigenvalues --- 0.76659 0.76750 0.92753 0.94080 0.94289 Eigenvalues --- 1.00006 1.032151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.58574 -0.34353 -1.37125 1.12905 Cosine: 0.765 > 0.710 Length: 1.261 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.05851134 RMS(Int)= 0.00281709 Iteration 2 RMS(Cart)= 0.00328772 RMS(Int)= 0.00011567 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00011540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011540 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87607 -0.00243 0.00159 -0.00311 -0.00151 2.87455 R2 2.92072 -0.00107 0.00196 -0.01064 -0.00868 2.91205 R3 2.06446 0.00016 0.00064 0.00083 0.00147 2.06593 R4 2.07284 -0.00020 -0.00018 -0.00206 -0.00224 2.07060 R5 2.86079 -0.00349 0.00037 -0.00393 -0.00356 2.85723 R6 2.92901 -0.00343 -0.00584 0.00580 -0.00005 2.92897 R7 2.07222 0.00016 -0.00079 0.00114 0.00035 2.07257 R8 2.06001 0.00072 0.00068 0.00201 0.00269 2.06270 R9 2.55470 0.00117 -0.00221 -0.01074 -0.01295 2.54174 R10 2.28882 0.00126 0.00045 0.00301 0.00346 2.29229 R11 2.54155 0.00253 -0.00046 -0.01107 -0.01154 2.53001 R12 2.30035 0.00024 -0.00063 0.00511 0.00448 2.30483 R13 2.91718 -0.00106 0.00314 0.00163 0.00477 2.92195 R14 2.55346 -0.00255 -0.00596 -0.01530 -0.02126 2.53220 R15 2.28837 0.00109 0.00131 0.00591 0.00722 2.29559 R16 2.67559 -0.00304 -0.00540 -0.00056 -0.00596 2.66963 R17 1.84934 -0.00193 0.00255 -0.00132 0.00122 1.85056 R18 1.84914 -0.00170 0.00273 -0.00157 0.00115 1.85030 R19 1.84877 -0.00211 0.00318 -0.00155 0.00163 1.85040 R20 1.83506 0.00140 0.00103 0.00330 0.00433 1.83939 A1 2.01781 -0.00376 -0.00077 -0.01666 -0.01738 2.00042 A2 1.89263 0.00083 -0.00203 0.00699 0.00497 1.89760 A3 1.87461 0.00142 0.00270 0.00582 0.00850 1.88311 A4 1.89183 0.00117 -0.00110 0.00609 0.00504 1.89687 A5 1.90556 0.00088 0.00192 -0.00619 -0.00422 1.90134 A6 1.87679 -0.00039 -0.00099 0.00540 0.00437 1.88117 A7 1.94817 -0.00405 0.00148 -0.00524 -0.00374 1.94444 A8 1.88438 0.00097 0.00243 -0.00088 0.00158 1.88596 A9 1.91761 0.00137 -0.00168 0.00177 0.00013 1.91774 A10 1.90931 0.00127 -0.00042 0.00330 0.00287 1.91218 A11 1.91630 0.00128 -0.00044 0.00310 0.00267 1.91897 A12 1.88678 -0.00076 -0.00148 -0.00202 -0.00353 1.88325 A13 1.92950 0.00038 -0.00214 0.01319 0.01061 1.94011 A14 2.22171 -0.00203 -0.00062 -0.01241 -0.01347 2.20825 A15 2.12994 0.00171 0.00242 0.00283 0.00482 2.13475 A16 1.95961 -0.00005 -0.00320 0.00861 0.00544 1.96505 A17 2.19134 -0.00223 -0.00071 -0.00630 -0.00697 2.18437 A18 2.13222 0.00227 0.00378 -0.00230 0.00152 2.13374 A19 1.97900 -0.00185 -0.00078 0.01224 0.01156 1.99056 A20 2.15764 -0.00083 -0.00201 -0.01200 -0.01390 2.14374 A21 2.14633 0.00268 0.00248 -0.00072 0.00185 2.14818 A22 1.96323 -0.00069 -0.00305 -0.00551 -0.00873 1.95450 A23 1.83176 0.00201 -0.00062 0.00890 0.00836 1.84012 A24 1.85139 0.00001 0.01315 -0.01993 -0.00682 1.84457 A25 1.89814 -0.00132 0.00016 -0.00207 -0.00177 1.89636 A26 1.94680 0.00072 -0.00789 0.01508 0.00726 1.95406 A27 1.97012 -0.00065 -0.00173 0.00265 0.00138 1.97150 A28 1.84757 0.00057 -0.00016 0.00052 0.00036 1.84793 A29 1.84993 0.00120 0.00315 -0.00211 0.00105 1.85098 A30 1.84778 0.00010 0.00322 -0.01120 -0.00798 1.83981 A31 1.87934 -0.00252 -0.00769 -0.00777 -0.01546 1.86388 D1 -2.46625 0.00067 -0.02666 0.09506 0.06832 -2.39793 D2 0.74348 -0.00044 -0.02172 0.03467 0.01304 0.75652 D3 -0.33838 0.00025 -0.03007 0.09690 0.06671 -0.27168 D4 2.87135 -0.00086 -0.02513 0.03651 0.01143 2.88278 D5 1.68503 0.00096 -0.03083 0.10984 0.07896 1.76400 D6 -1.38842 -0.00014 -0.02589 0.04944 0.02369 -1.36473 D7 -1.09065 -0.00067 0.00663 0.00791 0.01458 -1.07608 D8 3.13165 0.00005 0.00843 0.00784 0.01621 -3.13533 D9 1.04214 -0.00018 0.00390 0.00991 0.01383 1.05597 D10 3.06424 -0.00007 0.01060 0.00559 0.01622 3.08045 D11 1.00335 0.00065 0.01240 0.00552 0.01785 1.02120 D12 -1.08616 0.00042 0.00787 0.00759 0.01548 -1.07069 D13 1.02466 -0.00074 0.01132 -0.00085 0.01051 1.03518 D14 -1.03622 -0.00002 0.01312 -0.00092 0.01215 -1.02408 D15 -3.12573 -0.00026 0.00859 0.00115 0.00977 -3.11596 D16 -2.81768 -0.00080 -0.05024 -0.06339 -0.11362 -2.93130 D17 0.33042 -0.00069 -0.04658 -0.06499 -0.11156 0.21886 D18 1.36639 -0.00055 -0.05220 -0.06371 -0.11591 1.25048 D19 -1.76869 -0.00044 -0.04854 -0.06531 -0.11386 -1.88254 D20 -0.68755 -0.00096 -0.05089 -0.06176 -0.11266 -0.80021 D21 2.46056 -0.00085 -0.04724 -0.06336 -0.11061 2.34995 D22 3.01113 -0.00024 0.01068 -0.03706 -0.02639 2.98475 D23 -1.25073 0.00100 0.00825 -0.03061 -0.02227 -1.27300 D24 0.93327 -0.00028 0.00162 -0.01826 -0.01673 0.91654 D25 -1.18763 -0.00074 0.01441 -0.03929 -0.02490 -1.21254 D26 0.83369 0.00051 0.01198 -0.03284 -0.02079 0.81290 D27 3.01769 -0.00078 0.00535 -0.02049 -0.01524 3.00244 D28 0.88024 -0.00014 0.01204 -0.03793 -0.02588 0.85436 D29 2.90156 0.00111 0.00961 -0.03148 -0.02177 2.87979 D30 -1.19763 -0.00018 0.00298 -0.01913 -0.01622 -1.21385 D31 -3.07697 -0.00069 -0.00560 -0.02921 -0.03510 -3.11206 D32 0.00069 0.00018 -0.01039 0.02673 0.01661 0.01730 D33 -3.11383 -0.00004 -0.00132 -0.00442 -0.00575 -3.11958 D34 0.02150 -0.00016 -0.00488 -0.00290 -0.00777 0.01373 D35 -1.90977 0.00008 -0.00858 0.02400 0.01535 -1.89442 D36 2.26893 0.00045 -0.00474 0.02660 0.02189 2.29082 D37 0.09866 0.00096 0.00609 0.00680 0.01285 0.11151 D38 1.20995 -0.00044 -0.00214 0.00008 -0.00207 1.20788 D39 -0.89454 -0.00007 0.00170 0.00269 0.00447 -0.89006 D40 -3.06480 0.00044 0.01253 -0.01711 -0.00457 -3.06937 D41 -3.07587 -0.00120 -0.01540 -0.02264 -0.03812 -3.11400 D42 0.08743 -0.00064 -0.02177 0.00126 -0.02043 0.06700 D43 2.80368 0.00159 0.00140 0.13964 0.14081 2.94449 D44 -1.33629 0.00118 0.00089 0.12881 0.12992 -1.20637 D45 0.80707 -0.00050 -0.00534 0.13947 0.13415 0.94122 Item Value Threshold Converged? Maximum Force 0.004051 0.002500 NO RMS Force 0.001360 0.001667 YES Maximum Displacement 0.353658 0.010000 NO RMS Displacement 0.058801 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.562268 0.000000 3 C 1.521147 3.111237 0.000000 4 C 3.895169 1.511979 4.433819 0.000000 5 C 2.456309 2.515193 3.865719 3.107856 0.000000 6 C 1.540989 1.549942 2.577070 2.529660 1.546228 7 O 2.366455 4.410816 1.345032 5.686682 4.741557 8 O 4.908816 2.373529 5.192951 1.338825 4.366513 9 O 3.334923 3.566771 4.677735 3.794854 1.339983 10 O 2.355318 2.456760 2.906190 2.893238 2.467927 11 O 2.445741 2.982896 1.213027 4.199728 4.482556 12 O 4.354799 2.428438 5.078207 1.219666 3.023002 13 O 3.001507 2.933323 4.438986 3.598255 1.214772 14 H 1.093243 3.495343 2.139337 4.677819 2.642630 15 H 1.095715 2.784609 2.130427 4.222119 2.648867 16 H 2.879989 1.096757 3.589980 2.125320 2.636100 17 H 2.723070 1.091536 2.691899 2.144733 3.456052 18 H 3.200826 4.919131 1.867847 6.151568 5.589590 19 H 5.700888 3.202863 6.040647 1.864447 4.879702 20 H 4.061885 4.241267 5.491043 4.398877 1.857909 21 H 3.199262 2.673718 3.840828 2.579797 2.570895 6 7 8 9 10 6 C 0.000000 7 O 3.624566 0.000000 8 O 3.717185 6.494913 0.000000 9 O 2.423878 5.346680 5.117823 0.000000 10 O 1.412705 3.694738 4.071881 2.648250 0.000000 11 O 3.041304 2.241606 4.669228 5.388922 3.331844 12 O 2.827678 6.211158 2.241191 3.277342 2.849853 13 O 2.429604 5.347099 4.677349 2.246823 3.602409 14 H 2.156180 2.387802 5.805283 3.151133 2.595885 15 H 2.161308 2.941786 5.125737 3.751450 3.306669 16 H 2.177942 4.879868 2.720755 3.879031 3.383294 17 H 2.179035 4.021225 2.561542 4.476842 2.799205 18 H 4.347543 0.979276 6.813458 6.220419 4.321033 19 H 4.386431 7.311914 0.979136 5.442393 4.567423 20 H 3.244103 6.141397 5.668775 0.979192 3.619547 21 H 1.933315 4.666611 3.791869 2.480911 0.973362 11 12 13 14 15 11 O 0.000000 12 O 5.039163 0.000000 13 O 5.007087 3.679658 0.000000 14 H 3.271484 4.911435 3.275907 0.000000 15 H 2.876914 4.803159 2.718557 1.768464 0.000000 16 H 3.501078 3.040325 2.562343 3.830061 2.667024 17 H 2.179377 3.189194 3.892137 3.749760 3.000970 18 H 2.262968 6.758411 6.195493 3.350508 3.723258 19 H 5.548441 2.262344 5.224962 6.524013 5.972425 20 H 6.223170 3.826142 2.265451 3.836318 4.283190 21 H 4.144631 2.169219 3.718516 3.426456 4.042400 16 17 18 19 20 16 H 0.000000 17 H 1.769271 0.000000 18 H 5.422383 4.334372 0.000000 19 H 3.566595 3.478201 7.639358 0.000000 20 H 4.354762 5.224820 7.047622 5.934927 0.000000 21 H 3.598511 3.193045 5.270282 4.097478 3.398384 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509306 0.626985 -0.414309 2 6 0 -0.572845 -0.853417 -0.609954 3 6 0 2.478995 -0.506043 -0.114577 4 6 0 -1.895992 -1.211663 0.028027 5 6 0 -0.725895 1.643162 -0.345629 6 6 0 0.067270 0.382992 0.071123 7 8 0 3.659161 -0.032044 0.323195 8 8 0 -2.345382 -2.411898 -0.359187 9 8 0 -1.071069 2.434809 0.678922 10 8 0 0.157211 0.226840 1.472288 11 8 0 2.266827 -1.692671 -0.249975 12 8 0 -2.515214 -0.504486 0.805234 13 8 0 -0.975132 1.911242 -1.503940 14 1 0 1.884984 1.542557 0.050208 15 1 0 1.497940 0.782333 -1.498897 16 1 0 -0.754110 -0.636171 -1.669588 17 1 0 0.108745 -1.704134 -0.553678 18 1 0 4.227365 -0.816998 0.464527 19 1 0 -3.206562 -2.536333 0.089804 20 1 0 -1.582003 3.168750 0.280057 21 1 0 -0.752601 0.253563 1.817195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0117516 0.6144741 0.4590429 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.6996066230 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.050214504 A.U. after 13 cycles Convg = 0.5731D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006231901 RMS 0.001419139 Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D+00 RLast= 4.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00070 0.00364 0.00509 0.00736 0.01157 Eigenvalues --- 0.01454 0.02644 0.03047 0.03808 0.03992 Eigenvalues --- 0.03994 0.04107 0.04427 0.04682 0.05448 Eigenvalues --- 0.05538 0.05745 0.07341 0.07769 0.09551 Eigenvalues --- 0.09895 0.13006 0.13207 0.15602 0.15996 Eigenvalues --- 0.16040 0.16611 0.17388 0.18185 0.21696 Eigenvalues --- 0.23388 0.24628 0.25085 0.25208 0.25674 Eigenvalues --- 0.26213 0.27008 0.33131 0.33913 0.34268 Eigenvalues --- 0.34341 0.34402 0.36354 0.36805 0.38179 Eigenvalues --- 0.41168 0.44072 0.51250 0.56231 0.76413 Eigenvalues --- 0.76638 0.77455 0.92197 0.93284 0.94500 Eigenvalues --- 0.95314 1.027031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.87259 0.05314 0.70596 -0.63169 Cosine: 0.947 > 0.710 Length: 0.866 GDIIS step was calculated using 4 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.07072365 RMS(Int)= 0.00402144 Iteration 2 RMS(Cart)= 0.00441279 RMS(Int)= 0.00006303 Iteration 3 RMS(Cart)= 0.00001850 RMS(Int)= 0.00006165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87455 -0.00061 0.00257 -0.00212 0.00045 2.87500 R2 2.91205 0.00296 0.00405 -0.00142 0.00263 2.91468 R3 2.06593 -0.00041 0.00052 -0.00086 -0.00034 2.06559 R4 2.07060 0.00052 0.00000 -0.00049 -0.00049 2.07012 R5 2.85723 -0.00223 0.00238 -0.00453 -0.00215 2.85508 R6 2.92897 -0.00210 -0.00300 0.00214 -0.00086 2.92811 R7 2.07257 -0.00021 -0.00087 0.00015 -0.00073 2.07184 R8 2.06270 -0.00032 0.00010 0.00140 0.00151 2.06421 R9 2.54174 0.00495 -0.00031 -0.00099 -0.00130 2.54044 R10 2.29229 0.00017 -0.00022 0.00162 0.00140 2.29369 R11 2.53001 0.00623 0.00072 -0.00142 -0.00070 2.52932 R12 2.30483 -0.00022 -0.00107 0.00400 0.00293 2.30777 R13 2.92195 -0.00166 0.00244 0.00109 0.00353 2.92548 R14 2.53220 0.00427 -0.00210 -0.00419 -0.00629 2.52591 R15 2.29559 -0.00175 0.00034 0.00254 0.00288 2.29847 R16 2.66963 -0.00116 -0.00286 -0.00393 -0.00679 2.66283 R17 1.85056 -0.00229 0.00231 -0.00114 0.00117 1.85174 R18 1.85030 -0.00209 0.00235 -0.00104 0.00131 1.85161 R19 1.85040 -0.00236 0.00278 -0.00133 0.00145 1.85186 R20 1.83939 0.00066 0.00020 0.00420 0.00440 1.84379 A1 2.00042 0.00147 0.00581 -0.01677 -0.01095 1.98947 A2 1.89760 -0.00119 -0.00277 0.00012 -0.00272 1.89488 A3 1.88311 0.00004 -0.00052 0.01054 0.01015 1.89325 A4 1.89687 -0.00054 -0.00206 0.00027 -0.00188 1.89498 A5 1.90134 0.00003 0.00137 0.00202 0.00346 1.90480 A6 1.88117 0.00013 -0.00242 0.00506 0.00264 1.88381 A7 1.94444 -0.00170 0.00634 -0.00552 0.00083 1.94527 A8 1.88596 0.00027 0.00090 -0.00183 -0.00088 1.88508 A9 1.91774 0.00055 -0.00279 0.00169 -0.00113 1.91662 A10 1.91218 0.00060 -0.00189 -0.00002 -0.00189 1.91029 A11 1.91897 0.00067 -0.00203 0.00674 0.00470 1.92366 A12 1.88325 -0.00037 -0.00074 -0.00110 -0.00184 1.88141 A13 1.94011 -0.00120 -0.00289 0.00632 0.00320 1.94332 A14 2.20825 0.00189 0.00219 -0.00641 -0.00443 2.20381 A15 2.13475 -0.00070 0.00031 -0.00031 -0.00022 2.13453 A16 1.96505 -0.00049 -0.00400 0.00575 0.00169 1.96673 A17 2.18437 -0.00035 0.00253 -0.00411 -0.00164 2.18273 A18 2.13374 0.00083 0.00148 -0.00150 -0.00007 2.13367 A19 1.99056 -0.00302 -0.00076 0.00194 0.00112 1.99168 A20 2.14374 0.00110 0.00042 -0.00512 -0.00475 2.13898 A21 2.14818 0.00194 0.00050 0.00366 0.00410 2.15228 A22 1.95450 0.00164 -0.00115 0.00284 0.00160 1.95610 A23 1.84012 0.00028 -0.00320 0.00674 0.00356 1.84368 A24 1.84457 0.00014 0.01199 -0.01010 0.00183 1.84639 A25 1.89636 -0.00173 0.00224 -0.01203 -0.00974 1.88662 A26 1.95406 0.00005 -0.00759 0.01704 0.00947 1.96353 A27 1.97150 -0.00023 -0.00202 -0.00481 -0.00674 1.96476 A28 1.84793 0.00105 0.00005 0.00178 0.00183 1.84976 A29 1.85098 0.00157 0.00111 0.00306 0.00417 1.85514 A30 1.83981 0.00176 0.00283 -0.00370 -0.00087 1.83894 A31 1.86388 -0.00094 -0.00265 -0.01374 -0.01639 1.84750 D1 -2.39793 -0.00005 -0.04093 0.12107 0.08015 -2.31779 D2 0.75652 0.00152 -0.03019 0.15613 0.12587 0.88239 D3 -0.27168 -0.00064 -0.04177 0.11006 0.06836 -0.20332 D4 2.88278 0.00093 -0.03103 0.14511 0.11408 2.99685 D5 1.76400 -0.00110 -0.04630 0.12180 0.07554 1.83954 D6 -1.36473 0.00048 -0.03555 0.15686 0.12126 -1.24347 D7 -1.07608 -0.00184 0.01526 -0.06729 -0.05194 -1.12802 D8 -3.13533 -0.00079 0.01513 -0.05841 -0.04324 3.10462 D9 1.05597 -0.00072 0.01320 -0.05132 -0.03812 1.01785 D10 3.08045 -0.00090 0.01647 -0.05620 -0.03969 3.04076 D11 1.02120 0.00015 0.01634 -0.04732 -0.03099 0.99021 D12 -1.07069 0.00022 0.01441 -0.04023 -0.02587 -1.09656 D13 1.03518 -0.00077 0.01979 -0.06352 -0.04372 0.99146 D14 -1.02408 0.00028 0.01966 -0.05464 -0.03502 -1.05910 D15 -3.11596 0.00035 0.01773 -0.04755 -0.02990 3.13732 D16 -2.93130 -0.00063 -0.02308 -0.05743 -0.08052 -3.01182 D17 0.21886 -0.00071 -0.02433 -0.07593 -0.10025 0.11861 D18 1.25048 -0.00052 -0.02524 -0.05287 -0.07811 1.17237 D19 -1.88254 -0.00060 -0.02649 -0.07136 -0.09785 -1.98039 D20 -0.80021 -0.00054 -0.02333 -0.05144 -0.07478 -0.87499 D21 2.34995 -0.00062 -0.02458 -0.06993 -0.09451 2.25544 D22 2.98475 0.00063 0.00820 -0.05920 -0.05096 2.93379 D23 -1.27300 0.00085 0.00501 -0.05673 -0.05167 -1.32468 D24 0.91654 -0.00069 -0.00105 -0.05982 -0.06090 0.85564 D25 -1.21254 0.00030 0.01218 -0.06497 -0.05277 -1.26530 D26 0.81290 0.00051 0.00900 -0.06250 -0.05348 0.75942 D27 3.00244 -0.00103 0.00294 -0.06558 -0.06271 2.93973 D28 0.85436 0.00061 0.00891 -0.06228 -0.05335 0.80101 D29 2.87979 0.00082 0.00572 -0.05981 -0.05406 2.82573 D30 -1.21385 -0.00071 -0.00034 -0.06289 -0.06329 -1.27714 D31 -3.11206 0.00056 -0.00032 0.01443 0.01423 -3.09784 D32 0.01730 -0.00091 -0.01036 -0.01895 -0.02942 -0.01212 D33 -3.11958 -0.00016 -0.00257 -0.01243 -0.01500 -3.13458 D34 0.01373 -0.00010 -0.00136 0.00543 0.00409 0.01781 D35 -1.89442 0.00041 -0.00567 0.01308 0.00742 -1.88700 D36 2.29082 -0.00077 -0.00371 0.01224 0.00861 2.29943 D37 0.11151 0.00063 0.00575 0.00261 0.00833 0.11985 D38 1.20788 0.00082 -0.00283 0.02665 0.02379 1.23167 D39 -0.89006 -0.00037 -0.00086 0.02581 0.02498 -0.86508 D40 -3.06937 0.00103 0.00859 0.01618 0.02470 -3.04467 D41 -3.11400 -0.00040 -0.00768 -0.00853 -0.01614 -3.13014 D42 0.06700 -0.00078 -0.01044 -0.02192 -0.03243 0.03457 D43 2.94449 0.00001 -0.05313 0.24029 0.18705 3.13154 D44 -1.20637 0.00214 -0.05144 0.24715 0.19586 -1.01051 D45 0.94122 -0.00028 -0.05551 0.24066 0.18511 1.12633 Item Value Threshold Converged? Maximum Force 0.006232 0.002500 NO RMS Force 0.001419 0.001667 YES Maximum Displacement 0.384358 0.010000 NO RMS Displacement 0.070881 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564428 0.000000 3 C 1.521383 3.131937 0.000000 4 C 3.891704 1.510841 4.414695 0.000000 5 C 2.462235 2.507517 3.865603 3.131464 0.000000 6 C 1.542380 1.549487 2.569345 2.529061 1.548097 7 O 2.368685 4.417341 1.344345 5.639054 4.718580 8 O 4.914318 2.373587 5.218675 1.338456 4.357143 9 O 3.334833 3.561422 4.657594 3.818064 1.336655 10 O 2.355288 2.461252 2.874824 2.871993 2.461079 11 O 2.443905 3.035570 1.213769 4.218839 4.506660 12 O 4.339001 2.427718 4.998507 1.221218 3.105128 13 O 3.016529 2.909432 4.460640 3.615235 1.216296 14 H 1.093065 3.494437 2.137404 4.675776 2.632006 15 H 1.095458 2.770431 2.137972 4.221074 2.675658 16 H 2.905897 1.096372 3.663966 2.123391 2.601092 17 H 2.708815 1.092333 2.709849 2.143516 3.446913 18 H 3.203491 4.936340 1.868942 6.107155 5.573030 19 H 5.704103 3.205005 6.041473 1.867444 4.891476 20 H 4.058596 4.237078 5.473307 4.438076 1.855006 21 H 3.203148 2.578565 3.768958 2.439002 2.631166 6 7 8 9 10 6 C 0.000000 7 O 3.592896 0.000000 8 O 3.723488 6.503570 0.000000 9 O 2.423658 5.285355 5.119443 0.000000 10 O 1.409111 3.613354 4.096311 2.640667 0.000000 11 O 3.067234 2.241497 4.739768 5.407764 3.362878 12 O 2.817745 6.081223 2.242159 3.349927 2.751392 13 O 2.429490 5.366754 4.632833 2.247663 3.595290 14 H 2.155874 2.379870 5.812751 3.138823 2.607703 15 H 2.164895 2.982879 5.105629 3.774784 3.307139 16 H 2.175863 4.950415 2.685305 3.839943 3.379649 17 H 2.182650 4.036314 2.588675 4.481949 2.838217 18 H 4.323611 0.979896 6.836898 6.165683 4.249113 19 H 4.392798 7.285961 0.979831 5.462548 4.573273 20 H 3.244560 6.085608 5.670188 0.979962 3.613263 21 H 1.920609 4.570808 3.678354 2.611452 0.975691 11 12 13 14 15 11 O 0.000000 12 O 4.996482 0.000000 13 O 5.030419 3.790814 0.000000 14 H 3.276155 4.897214 3.273030 0.000000 15 H 2.841430 4.826371 2.758630 1.769814 0.000000 16 H 3.594189 3.070120 2.505275 3.834942 2.685389 17 H 2.231224 3.166169 3.853892 3.746796 2.939113 18 H 2.264334 6.617399 6.218871 3.346103 3.754085 19 H 5.591722 2.266939 5.214741 6.530473 5.964151 20 H 6.240020 3.947594 2.265739 3.813272 4.306475 21 H 4.090611 1.975314 3.753483 3.489107 4.043888 16 17 18 19 20 16 H 0.000000 17 H 1.768416 0.000000 18 H 5.509024 4.363335 0.000000 19 H 3.547483 3.494937 7.620362 0.000000 20 H 4.310562 5.224911 6.997999 5.966210 0.000000 21 H 3.508156 3.110722 5.159673 3.974466 3.528150 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510096 0.608653 -0.455057 2 6 0 -0.609156 -0.823341 -0.640674 3 6 0 2.464374 -0.526893 -0.116685 4 6 0 -1.894294 -1.206610 0.055144 5 6 0 -0.711489 1.664834 -0.347158 6 6 0 0.068972 0.387656 0.048192 7 8 0 3.616717 -0.061336 0.395787 8 8 0 -2.418666 -2.343300 -0.418602 9 8 0 -1.021311 2.456703 0.684152 10 8 0 0.170844 0.226456 1.444341 11 8 0 2.277394 -1.708008 -0.324628 12 8 0 -2.416180 -0.576339 0.961658 13 8 0 -0.992178 1.929578 -1.500632 14 1 0 1.895755 1.530868 -0.012817 15 1 0 1.494917 0.736847 -1.542883 16 1 0 -0.849711 -0.565294 -1.678738 17 1 0 0.071444 -1.677550 -0.658123 18 1 0 4.182547 -0.847267 0.545271 19 1 0 -3.242821 -2.498015 0.088252 20 1 0 -1.514697 3.208690 0.295035 21 1 0 -0.741407 0.095890 1.764845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9996029 0.6158694 0.4626756 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.8580876464 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.050636142 A.U. after 13 cycles Convg = 0.6586D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005629932 RMS 0.001452489 Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.98D-01 RLast= 5.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00179 0.00284 0.00439 0.00739 0.01103 Eigenvalues --- 0.01474 0.02780 0.03366 0.03810 0.03991 Eigenvalues --- 0.03993 0.04137 0.04358 0.04709 0.05378 Eigenvalues --- 0.05527 0.05707 0.07296 0.07756 0.09582 Eigenvalues --- 0.09771 0.12990 0.13207 0.15708 0.15973 Eigenvalues --- 0.16036 0.16663 0.17413 0.18425 0.22165 Eigenvalues --- 0.23434 0.24620 0.25068 0.25134 0.25407 Eigenvalues --- 0.26226 0.27077 0.33621 0.34094 0.34251 Eigenvalues --- 0.34318 0.34463 0.36194 0.36757 0.38192 Eigenvalues --- 0.41507 0.45194 0.51261 0.52656 0.72931 Eigenvalues --- 0.76595 0.76701 0.92046 0.93119 0.94288 Eigenvalues --- 0.95027 1.028181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.69825 -0.00912 0.31087 Cosine: 0.995 > 0.840 Length: 0.991 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.13554059 RMS(Int)= 0.01845907 Iteration 2 RMS(Cart)= 0.02191109 RMS(Int)= 0.00057472 Iteration 3 RMS(Cart)= 0.00058922 RMS(Int)= 0.00012540 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00012540 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87500 -0.00166 0.00034 -0.01186 -0.01152 2.86348 R2 2.91468 0.00143 0.00190 0.00348 0.00539 2.92006 R3 2.06559 -0.00023 -0.00036 0.00294 0.00258 2.06818 R4 2.07012 0.00022 0.00084 -0.00059 0.00025 2.07037 R5 2.85508 -0.00052 0.00176 -0.01239 -0.01063 2.84444 R6 2.92811 0.00075 0.00027 -0.01579 -0.01552 2.91259 R7 2.07184 -0.00028 0.00011 -0.00186 -0.00175 2.07009 R8 2.06421 0.00018 -0.00129 0.00597 0.00468 2.06889 R9 2.54044 0.00496 0.00442 0.00349 0.00791 2.54835 R10 2.29369 -0.00028 -0.00150 0.00228 0.00078 2.29447 R11 2.52932 0.00500 0.00380 0.00783 0.01162 2.54094 R12 2.30777 -0.00073 -0.00228 0.00221 -0.00007 2.30769 R13 2.92548 -0.00073 -0.00255 -0.00044 -0.00299 2.92249 R14 2.52591 0.00563 0.00851 -0.00857 -0.00007 2.52585 R15 2.29847 -0.00247 -0.00311 0.00252 -0.00059 2.29788 R16 2.66283 0.00042 0.00390 -0.01062 -0.00672 2.65612 R17 1.85174 -0.00289 -0.00073 -0.00553 -0.00627 1.84547 R18 1.85161 -0.00269 -0.00076 -0.00503 -0.00578 1.84583 R19 1.85186 -0.00282 -0.00095 -0.00558 -0.00653 1.84533 R20 1.84379 0.00033 -0.00267 0.00873 0.00605 1.84984 A1 1.98947 -0.00126 0.00871 -0.04729 -0.03872 1.95076 A2 1.89488 0.00041 -0.00072 -0.01062 -0.01176 1.88311 A3 1.89325 -0.00014 -0.00570 0.03233 0.02701 1.92026 A4 1.89498 0.00020 -0.00100 0.00240 0.00076 1.89574 A5 1.90480 0.00094 0.00027 0.02619 0.02666 1.93146 A6 1.88381 -0.00010 -0.00216 -0.00135 -0.00349 1.88032 A7 1.94527 0.00516 0.00091 0.00913 0.00999 1.95525 A8 1.88508 -0.00166 -0.00022 -0.00281 -0.00319 1.88188 A9 1.91662 -0.00169 0.00030 -0.00476 -0.00446 1.91216 A10 1.91029 -0.00118 -0.00032 0.01458 0.01422 1.92451 A11 1.92366 -0.00133 -0.00225 -0.00348 -0.00569 1.91797 A12 1.88141 0.00054 0.00165 -0.01329 -0.01162 1.86978 A13 1.94332 -0.00029 -0.00427 0.00317 -0.00122 1.94210 A14 2.20381 0.00001 0.00552 -0.01038 -0.00497 2.19884 A15 2.13453 0.00033 -0.00143 0.00591 0.00435 2.13888 A16 1.96673 -0.00156 -0.00220 -0.00480 -0.00701 1.95972 A17 2.18273 0.00249 0.00266 0.00290 0.00554 2.18827 A18 2.13367 -0.00092 -0.00045 0.00172 0.00126 2.13493 A19 1.99168 -0.00223 -0.00393 -0.01718 -0.02111 1.97056 A20 2.13898 0.00205 0.00576 0.00115 0.00690 2.14588 A21 2.15228 0.00017 -0.00181 0.01594 0.01412 2.16640 A22 1.95610 -0.00109 0.00223 -0.00473 -0.00247 1.95363 A23 1.84368 0.00066 -0.00367 0.01166 0.00797 1.85166 A24 1.84639 -0.00019 0.00157 0.02789 0.02949 1.87588 A25 1.88662 -0.00039 0.00349 -0.02024 -0.01686 1.86977 A26 1.96353 0.00131 -0.00512 -0.00232 -0.00767 1.95587 A27 1.96476 -0.00038 0.00160 -0.01067 -0.00944 1.95532 A28 1.84976 0.00067 -0.00067 0.00509 0.00443 1.85419 A29 1.85514 0.00114 -0.00158 0.01292 0.01133 1.86648 A30 1.83894 0.00178 0.00274 0.00866 0.01140 1.85034 A31 1.84750 0.00161 0.00975 -0.02234 -0.01259 1.83490 D1 -2.31779 0.00073 -0.04542 -0.03904 -0.08467 -2.40245 D2 0.88239 -0.00023 -0.04203 -0.01426 -0.05656 0.82583 D3 -0.20332 0.00045 -0.04136 -0.07493 -0.11602 -0.31934 D4 2.99685 -0.00051 -0.03797 -0.05015 -0.08791 2.90895 D5 1.83954 0.00048 -0.04734 -0.06462 -0.11194 1.72759 D6 -1.24347 -0.00048 -0.04395 -0.03984 -0.08384 -1.32731 D7 -1.12802 -0.00054 0.01114 -0.13098 -0.11974 -1.24776 D8 3.10462 0.00010 0.00801 -0.11122 -0.10300 3.00162 D9 1.01785 0.00030 0.00720 -0.11809 -0.11082 0.90703 D10 3.04076 -0.00037 0.00693 -0.08785 -0.08098 2.95978 D11 0.99021 0.00027 0.00380 -0.06809 -0.06423 0.92598 D12 -1.09656 0.00047 0.00300 -0.07496 -0.07205 -1.16861 D13 0.99146 -0.00089 0.00992 -0.10222 -0.09243 0.89903 D14 -1.05910 -0.00025 0.00679 -0.08246 -0.07568 -1.13478 D15 3.13732 -0.00005 0.00599 -0.08933 -0.08350 3.05382 D16 -3.01182 -0.00101 0.05962 -0.28777 -0.22815 3.04322 D17 0.11861 0.00002 0.06493 -0.30629 -0.24137 -0.12277 D18 1.17237 -0.00161 0.05960 -0.30947 -0.24983 0.92254 D19 -1.98039 -0.00058 0.06492 -0.32799 -0.26305 -2.24345 D20 -0.87499 -0.00037 0.05759 -0.28932 -0.23174 -1.10673 D21 2.25544 0.00066 0.06290 -0.30784 -0.24497 2.01047 D22 2.93379 0.00039 0.02358 0.09571 0.11922 3.05301 D23 -1.32468 0.00035 0.02252 0.09488 0.11733 -1.20734 D24 0.85564 0.00049 0.02358 0.06477 0.08834 0.94398 D25 -1.26530 0.00079 0.02366 0.10743 0.13112 -1.13418 D26 0.75942 0.00076 0.02260 0.10660 0.12923 0.88865 D27 2.93973 0.00089 0.02366 0.07648 0.10024 3.03997 D28 0.80101 -0.00006 0.02414 0.09797 0.12208 0.92309 D29 2.82573 -0.00010 0.02308 0.09714 0.12019 2.94593 D30 -1.27714 0.00004 0.02414 0.06702 0.09120 -1.18594 D31 -3.09784 -0.00062 0.00662 -0.01708 -0.01038 -3.10822 D32 -0.01212 0.00028 0.00371 -0.04135 -0.03772 -0.04984 D33 -3.13458 0.00034 0.00631 -0.03017 -0.02383 3.12478 D34 0.01781 -0.00068 0.00118 -0.01225 -0.01110 0.00671 D35 -1.88700 0.00005 -0.00701 0.10090 0.09391 -1.79308 D36 2.29943 0.00116 -0.00940 0.11053 0.10118 2.40062 D37 0.11985 0.00003 -0.00651 0.13571 0.12911 0.24895 D38 1.23167 -0.00025 -0.00654 0.09644 0.08994 1.32161 D39 -0.86508 0.00086 -0.00893 0.10607 0.09720 -0.76788 D40 -3.04467 -0.00028 -0.00603 0.13125 0.12513 -2.91954 D41 -3.13014 -0.00046 0.01672 -0.07852 -0.06181 3.09124 D42 0.03457 -0.00019 0.01614 -0.07380 -0.05766 -0.02308 D43 3.13154 -0.00041 -0.10021 -0.16271 -0.26296 2.86857 D44 -1.01051 -0.00109 -0.09949 -0.15118 -0.25068 -1.26120 D45 1.12633 -0.00090 -0.09756 -0.18770 -0.28519 0.84114 Item Value Threshold Converged? Maximum Force 0.005630 0.002500 NO RMS Force 0.001452 0.001667 YES Maximum Displacement 0.612938 0.010000 NO RMS Displacement 0.145688 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.557844 0.000000 3 C 1.515287 3.153610 0.000000 4 C 3.896739 1.505214 4.465415 0.000000 5 C 2.470672 2.484222 3.841882 3.037321 0.000000 6 C 1.545231 1.541275 2.533901 2.526147 1.546514 7 O 2.365892 4.457638 1.348529 5.736912 4.706936 8 O 4.924980 2.368238 5.367717 1.344608 4.191582 9 O 3.278942 3.565851 4.535886 3.811413 1.336620 10 O 2.380779 2.445116 2.801957 2.906594 2.449099 11 O 2.435645 3.048932 1.214180 4.250123 4.469338 12 O 4.352653 2.425993 4.979210 1.221180 3.082932 13 O 3.073732 2.851973 4.515709 3.409225 1.215985 14 H 1.094431 3.484147 2.124380 4.678147 2.613192 15 H 1.095592 2.749302 2.152501 4.189633 2.746683 16 H 2.846844 1.095445 3.638580 2.115442 2.640395 17 H 2.745686 1.094809 2.782649 2.137201 3.441293 18 H 3.199115 4.981800 1.873159 6.213889 5.549594 19 H 5.723752 3.202406 6.180243 1.878155 4.735943 20 H 4.004596 4.254866 5.364028 4.420568 1.860210 21 H 3.203780 2.669934 3.758331 2.608921 2.482954 6 7 8 9 10 6 C 0.000000 7 O 3.598371 0.000000 8 O 3.721813 6.697209 0.000000 9 O 2.405683 5.172715 5.060798 0.000000 10 O 1.405556 3.645625 4.192599 2.613960 0.000000 11 O 2.993820 2.248249 4.931310 5.269330 3.180759 12 O 2.827517 6.127810 2.248366 3.419828 2.747582 13 O 2.432281 5.416633 4.284919 2.255837 3.579592 14 H 2.159940 2.378699 5.813082 3.039528 2.674360 15 H 2.186990 2.950540 5.025369 3.790625 3.335834 16 H 2.178347 4.909517 2.567685 3.913962 3.378217 17 H 2.173108 4.126798 2.671188 4.465839 2.777025 18 H 4.310299 0.976580 7.083856 6.027136 4.224396 19 H 4.401012 7.486267 0.976771 5.425797 4.681097 20 H 3.233622 5.960773 5.569802 0.976508 3.584393 21 H 1.911064 4.621570 3.924592 2.406259 0.978895 11 12 13 14 15 11 O 0.000000 12 O 4.905774 0.000000 13 O 5.088903 3.681978 0.000000 14 H 3.258901 4.920254 3.300248 0.000000 15 H 2.883940 4.841936 2.897297 1.768779 0.000000 16 H 3.599018 3.140532 2.513901 3.770754 2.601517 17 H 2.288852 3.095175 3.854461 3.783692 2.966049 18 H 2.276995 6.637846 6.272102 3.337467 3.739110 19 H 5.748585 2.284268 4.864189 6.545239 5.898195 20 H 6.132285 4.020129 2.289353 3.694585 4.335138 21 H 4.039042 2.068647 3.600030 3.456317 4.054595 16 17 18 19 20 16 H 0.000000 17 H 1.762134 0.000000 18 H 5.484434 4.459117 0.000000 19 H 3.468799 3.542576 7.866124 0.000000 20 H 4.414049 5.230871 6.854829 5.882189 0.000000 21 H 3.598660 3.191468 5.190862 4.232246 3.316917 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515744 0.521276 -0.572959 2 6 0 -0.636311 -0.861158 -0.583057 3 6 0 2.469156 -0.565988 -0.120236 4 6 0 -1.957143 -1.116134 0.092267 5 6 0 -0.689415 1.610320 -0.337429 6 6 0 0.107360 0.338541 0.035976 7 8 0 3.680661 -0.058434 0.185010 8 8 0 -2.664436 -2.082311 -0.519459 9 8 0 -0.805215 2.469153 0.680190 10 8 0 0.262858 0.203032 1.426317 11 8 0 2.239264 -1.758173 -0.111448 12 8 0 -2.359175 -0.548703 1.096095 13 8 0 -1.132996 1.809429 -1.451975 14 1 0 1.918788 1.482422 -0.238993 15 1 0 1.464032 0.543138 -1.667112 16 1 0 -0.832470 -0.678947 -1.645282 17 1 0 -0.012899 -1.758899 -0.519616 18 1 0 4.240153 -0.818787 0.435090 19 1 0 -3.491957 -2.193545 -0.012589 20 1 0 -1.278481 3.245838 0.324737 21 1 0 -0.631194 0.345693 1.798546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0595188 0.5981294 0.4645362 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 869.0214983272 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.049643721 A.U. after 14 cycles Convg = 0.5048D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007749773 RMS 0.002029326 Step number 17 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.32D-01 RLast= 9.47D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00269 0.00328 0.00474 0.00932 0.01082 Eigenvalues --- 0.01662 0.02900 0.03295 0.03871 0.03991 Eigenvalues --- 0.03997 0.04179 0.04529 0.04784 0.05471 Eigenvalues --- 0.05577 0.05861 0.07279 0.07881 0.09473 Eigenvalues --- 0.09704 0.12836 0.13216 0.15590 0.16034 Eigenvalues --- 0.16055 0.16916 0.17323 0.18446 0.20186 Eigenvalues --- 0.23140 0.24704 0.25065 0.25129 0.25605 Eigenvalues --- 0.26388 0.27306 0.33422 0.34101 0.34302 Eigenvalues --- 0.34324 0.34423 0.36331 0.36832 0.38522 Eigenvalues --- 0.42530 0.44898 0.50770 0.51975 0.70554 Eigenvalues --- 0.76587 0.76691 0.92341 0.93178 0.94239 Eigenvalues --- 0.95103 1.029571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.954 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04624023 RMS(Int)= 0.00204183 Iteration 2 RMS(Cart)= 0.00232546 RMS(Int)= 0.00008626 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00008618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86348 0.00275 0.00000 0.00653 0.00653 2.87001 R2 2.92006 0.00006 0.00000 0.00365 0.00365 2.92371 R3 2.06818 -0.00059 0.00000 -0.00240 -0.00240 2.06578 R4 2.07037 -0.00057 0.00000 -0.00023 -0.00023 2.07014 R5 2.84444 0.00223 0.00000 0.00774 0.00774 2.85218 R6 2.91259 0.00265 0.00000 0.00788 0.00788 2.92047 R7 2.07009 -0.00035 0.00000 -0.00140 -0.00140 2.06869 R8 2.06889 -0.00048 0.00000 -0.00200 -0.00200 2.06689 R9 2.54835 0.00224 0.00000 0.00657 0.00657 2.55492 R10 2.29447 -0.00297 0.00000 -0.00274 -0.00274 2.29173 R11 2.54094 0.00107 0.00000 0.00426 0.00426 2.54520 R12 2.30769 -0.00272 0.00000 -0.00219 -0.00219 2.30551 R13 2.92249 0.00155 0.00000 0.00462 0.00462 2.92711 R14 2.52585 0.00775 0.00000 0.01265 0.01265 2.53849 R15 2.29788 -0.00460 0.00000 -0.00465 -0.00465 2.29323 R16 2.65612 0.00354 0.00000 0.00348 0.00348 2.65960 R17 1.84547 -0.00003 0.00000 0.00267 0.00267 1.84814 R18 1.84583 -0.00052 0.00000 0.00239 0.00239 1.84822 R19 1.84533 0.00037 0.00000 0.00316 0.00316 1.84849 R20 1.84984 -0.00418 0.00000 -0.00469 -0.00469 1.84515 A1 1.95076 0.00521 0.00000 0.01518 0.01510 1.96586 A2 1.88311 -0.00016 0.00000 0.01071 0.01061 1.89372 A3 1.92026 -0.00331 0.00000 -0.02274 -0.02268 1.89758 A4 1.89574 -0.00134 0.00000 0.00089 0.00071 1.89645 A5 1.93146 -0.00156 0.00000 -0.00837 -0.00833 1.92313 A6 1.88032 0.00108 0.00000 0.00486 0.00492 1.88524 A7 1.95525 -0.00029 0.00000 0.01124 0.01125 1.96650 A8 1.88188 -0.00032 0.00000 0.00271 0.00272 1.88460 A9 1.91216 0.00060 0.00000 -0.00639 -0.00637 1.90579 A10 1.92451 0.00081 0.00000 -0.00560 -0.00564 1.91887 A11 1.91797 -0.00117 0.00000 -0.00743 -0.00742 1.91055 A12 1.86978 0.00044 0.00000 0.00539 0.00538 1.87516 A13 1.94210 -0.00010 0.00000 -0.00016 -0.00055 1.94155 A14 2.19884 0.00151 0.00000 0.00475 0.00436 2.20320 A15 2.13888 -0.00121 0.00000 -0.00062 -0.00102 2.13787 A16 1.95972 -0.00060 0.00000 -0.00466 -0.00477 1.95495 A17 2.18827 0.00214 0.00000 0.00963 0.00953 2.19780 A18 2.13493 -0.00150 0.00000 -0.00439 -0.00450 2.13043 A19 1.97056 0.00188 0.00000 0.00212 0.00208 1.97264 A20 2.14588 0.00300 0.00000 0.00944 0.00940 2.15528 A21 2.16640 -0.00487 0.00000 -0.01197 -0.01201 2.15439 A22 1.95363 0.00128 0.00000 -0.00163 -0.00164 1.95198 A23 1.85166 -0.00075 0.00000 -0.00604 -0.00600 1.84565 A24 1.87588 -0.00248 0.00000 -0.01654 -0.01653 1.85935 A25 1.86977 0.00038 0.00000 0.01412 0.01408 1.88385 A26 1.95587 -0.00029 0.00000 0.00005 -0.00012 1.95575 A27 1.95532 0.00193 0.00000 0.00997 0.00985 1.96517 A28 1.85419 -0.00006 0.00000 -0.00152 -0.00152 1.85267 A29 1.86648 -0.00126 0.00000 -0.00569 -0.00569 1.86079 A30 1.85034 0.00139 0.00000 0.00329 0.00329 1.85363 A31 1.83490 0.00594 0.00000 0.02021 0.02021 1.85511 D1 -2.40245 0.00090 0.00000 0.06355 0.06350 -2.33895 D2 0.82583 -0.00158 0.00000 0.01258 0.01248 0.83831 D3 -0.31934 0.00226 0.00000 0.08053 0.08064 -0.23870 D4 2.90895 -0.00022 0.00000 0.02956 0.02962 2.93857 D5 1.72759 0.00164 0.00000 0.08000 0.08002 1.80761 D6 -1.32731 -0.00085 0.00000 0.02904 0.02900 -1.29831 D7 -1.24776 0.00228 0.00000 0.05520 0.05520 -1.19256 D8 3.00162 0.00160 0.00000 0.04271 0.04276 3.04438 D9 0.90703 0.00102 0.00000 0.04279 0.04279 0.94983 D10 2.95978 0.00017 0.00000 0.03220 0.03217 2.99195 D11 0.92598 -0.00050 0.00000 0.01971 0.01973 0.94570 D12 -1.16861 -0.00108 0.00000 0.01979 0.01976 -1.14885 D13 0.89903 0.00058 0.00000 0.03062 0.03060 0.92962 D14 -1.13478 -0.00010 0.00000 0.01813 0.01816 -1.11662 D15 3.05382 -0.00068 0.00000 0.01821 0.01819 3.07201 D16 3.04322 0.00037 0.00000 0.04453 0.04452 3.08773 D17 -0.12277 0.00224 0.00000 0.07077 0.07082 -0.05195 D18 0.92254 -0.00024 0.00000 0.04267 0.04262 0.96516 D19 -2.24345 0.00163 0.00000 0.06891 0.06892 -2.17452 D20 -1.10673 -0.00089 0.00000 0.03817 0.03814 -1.06859 D21 2.01047 0.00098 0.00000 0.06441 0.06444 2.07492 D22 3.05301 0.00016 0.00000 0.01384 0.01383 3.06684 D23 -1.20734 0.00018 0.00000 0.01412 0.01413 -1.19321 D24 0.94398 0.00267 0.00000 0.03633 0.03634 0.98032 D25 -1.13418 0.00011 0.00000 0.02088 0.02086 -1.11333 D26 0.88865 0.00013 0.00000 0.02117 0.02116 0.90981 D27 3.03997 0.00262 0.00000 0.04338 0.04337 3.08334 D28 0.92309 0.00043 0.00000 0.01957 0.01958 0.94267 D29 2.94593 0.00044 0.00000 0.01986 0.01988 2.96580 D30 -1.18594 0.00293 0.00000 0.04207 0.04209 -1.14385 D31 -3.10822 -0.00096 0.00000 -0.01803 -0.01796 -3.12618 D32 -0.04984 0.00158 0.00000 0.03120 0.03114 -0.01870 D33 3.12478 0.00077 0.00000 0.01462 0.01452 3.13930 D34 0.00671 -0.00109 0.00000 -0.01093 -0.01084 -0.00412 D35 -1.79308 0.00128 0.00000 -0.00989 -0.00985 -1.80294 D36 2.40062 -0.00002 0.00000 -0.01203 -0.01194 2.38867 D37 0.24895 -0.00114 0.00000 -0.02811 -0.02816 0.22080 D38 1.32161 0.00119 0.00000 -0.02638 -0.02640 1.29521 D39 -0.76788 -0.00010 0.00000 -0.02853 -0.02849 -0.79637 D40 -2.91954 -0.00122 0.00000 -0.04461 -0.04471 -2.96425 D41 3.09124 0.00122 0.00000 0.01948 0.01957 3.11081 D42 -0.02308 0.00116 0.00000 0.03581 0.03572 0.01264 D43 2.86857 0.00240 0.00000 0.13198 0.13193 3.00050 D44 -1.26120 0.00210 0.00000 0.11850 0.11853 -1.14267 D45 0.84114 0.00375 0.00000 0.14383 0.14386 0.98500 Item Value Threshold Converged? Maximum Force 0.007750 0.002500 NO RMS Force 0.002029 0.001667 NO Maximum Displacement 0.200297 0.010000 NO RMS Displacement 0.046710 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.561476 0.000000 3 C 1.518743 3.140602 0.000000 4 C 3.911013 1.509309 4.479184 0.000000 5 C 2.468571 2.502418 3.854912 3.062691 0.000000 6 C 1.547163 1.545444 2.551267 2.542564 1.548958 7 O 2.371166 4.438873 1.352008 5.731472 4.709307 8 O 4.930679 2.369759 5.341737 1.346861 4.241537 9 O 3.288507 3.584297 4.575555 3.838665 1.343313 10 O 2.369337 2.450039 2.827796 2.944664 2.460749 11 O 2.440218 3.035300 1.212732 4.272876 4.487670 12 O 4.384506 2.434591 5.050673 1.220021 3.077746 13 O 3.063162 2.892262 4.508194 3.454670 1.213524 14 H 1.093163 3.489814 2.134314 4.695395 2.618788 15 H 1.095470 2.757039 2.138867 4.197273 2.727006 16 H 2.835141 1.094704 3.589000 2.120476 2.666248 17 H 2.750122 1.093752 2.758402 2.135362 3.453306 18 H 3.205166 4.958214 1.876162 6.207197 5.555901 19 H 5.732975 3.203886 6.172911 1.877214 4.777071 20 H 4.020477 4.275333 5.404599 4.442259 1.869423 21 H 3.214302 2.632531 3.761431 2.589531 2.573638 6 7 8 9 10 6 C 0.000000 7 O 3.592877 0.000000 8 O 3.736298 6.660567 0.000000 9 O 2.414828 5.187318 5.111759 0.000000 10 O 1.407398 3.608983 4.213712 2.630746 0.000000 11 O 3.023660 2.249475 4.893670 5.320674 3.244928 12 O 2.855310 6.169901 2.246587 3.422929 2.840014 13 O 2.438491 5.412202 4.374388 2.252473 3.593784 14 H 2.161232 2.381681 5.826641 3.054404 2.650764 15 H 2.182553 2.974653 5.035043 3.782657 3.324775 16 H 2.177359 4.878261 2.587454 3.943172 3.380814 17 H 2.170558 4.094230 2.649297 4.473238 2.756241 18 H 4.310100 0.977995 7.032824 6.051514 4.204022 19 H 4.416740 7.461991 0.978037 5.470921 4.715782 20 H 3.244882 5.987227 5.625958 0.978180 3.602667 21 H 1.924856 4.581838 3.886519 2.535664 0.976411 11 12 13 14 15 11 O 0.000000 12 O 5.005239 0.000000 13 O 5.082239 3.670500 0.000000 14 H 3.269126 4.952420 3.294385 0.000000 15 H 2.860194 4.847901 2.866045 1.770828 0.000000 16 H 3.527400 3.130084 2.570502 3.772117 2.590067 17 H 2.264432 3.116036 3.893989 3.780828 2.993683 18 H 2.277083 6.693398 6.267800 3.343763 3.756701 19 H 5.739944 2.276265 4.937180 6.561427 5.904450 20 H 6.178218 3.997190 2.286194 3.722161 4.331872 21 H 4.044040 2.122309 3.688562 3.489048 4.064403 16 17 18 19 20 16 H 0.000000 17 H 1.764176 0.000000 18 H 5.440463 4.418674 0.000000 19 H 3.480632 3.529267 7.832826 0.000000 20 H 4.449914 5.243485 6.888398 5.926870 0.000000 21 H 3.589500 3.097668 5.146645 4.207350 3.446134 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515693 0.533057 -0.555208 2 6 0 -0.623136 -0.876387 -0.549154 3 6 0 2.475438 -0.568367 -0.140075 4 6 0 -1.961531 -1.133155 0.099524 5 6 0 -0.692763 1.617371 -0.353150 6 6 0 0.102762 0.350314 0.048068 7 8 0 3.666574 -0.059731 0.247753 8 8 0 -2.611602 -2.163348 -0.475057 9 8 0 -0.830810 2.492678 0.656439 10 8 0 0.273362 0.237269 1.440507 11 8 0 2.256165 -1.760630 -0.173943 12 8 0 -2.436920 -0.506598 1.032199 13 8 0 -1.107012 1.820428 -1.475562 14 1 0 1.919394 1.490825 -0.216516 15 1 0 1.459570 0.556783 -1.648983 16 1 0 -0.790147 -0.726343 -1.620588 17 1 0 0.007029 -1.763256 -0.436680 18 1 0 4.226223 -0.826527 0.482891 19 1 0 -3.459203 -2.260812 0.003096 20 1 0 -1.317172 3.258010 0.289622 21 1 0 -0.622528 0.253786 1.828435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0420910 0.5984872 0.4601204 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.2602218135 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.051434634 A.U. after 13 cycles Convg = 0.5301D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006488645 RMS 0.001129782 Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 3.44D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00269 0.00324 0.00464 0.00959 0.01076 Eigenvalues --- 0.01691 0.02756 0.03592 0.03791 0.03986 Eigenvalues --- 0.03992 0.04160 0.04376 0.04783 0.05368 Eigenvalues --- 0.05489 0.05727 0.07354 0.07697 0.09609 Eigenvalues --- 0.09758 0.12971 0.13255 0.15798 0.15976 Eigenvalues --- 0.16037 0.16612 0.17333 0.18416 0.21402 Eigenvalues --- 0.23552 0.24711 0.25096 0.25249 0.25512 Eigenvalues --- 0.26163 0.27048 0.33541 0.34015 0.34236 Eigenvalues --- 0.34318 0.34423 0.36168 0.37016 0.38923 Eigenvalues --- 0.41397 0.47617 0.50619 0.51210 0.70237 Eigenvalues --- 0.76590 0.76681 0.92039 0.93197 0.94258 Eigenvalues --- 0.95201 1.024451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.247 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.85137 -0.11677 0.45288 -0.06814 -0.11933 Cosine: 0.976 > 0.670 Length: 0.779 GDIIS step was calculated using 5 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03976163 RMS(Int)= 0.00126642 Iteration 2 RMS(Cart)= 0.00137001 RMS(Int)= 0.00002636 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00002633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002633 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87001 0.00045 0.00199 -0.00151 0.00048 2.87049 R2 2.92371 -0.00092 -0.00251 0.00059 -0.00192 2.92179 R3 2.06578 -0.00026 -0.00022 -0.00087 -0.00109 2.06469 R4 2.07014 -0.00012 -0.00039 0.00002 -0.00037 2.06977 R5 2.85218 -0.00205 0.00084 -0.00480 -0.00396 2.84822 R6 2.92047 -0.00135 0.00278 -0.00224 0.00054 2.92100 R7 2.06869 0.00023 0.00058 -0.00027 0.00031 2.06900 R8 2.06689 -0.00001 -0.00034 0.00041 0.00007 2.06696 R9 2.55492 -0.00059 -0.00486 0.00237 -0.00250 2.55243 R10 2.29173 -0.00102 0.00088 -0.00090 -0.00003 2.29171 R11 2.54520 -0.00018 -0.00523 0.00253 -0.00270 2.54250 R12 2.30551 -0.00158 0.00143 -0.00113 0.00030 2.30580 R13 2.92711 -0.00132 0.00134 -0.00346 -0.00212 2.92498 R14 2.53849 0.00207 -0.00558 0.00505 -0.00053 2.53796 R15 2.29323 -0.00123 0.00225 -0.00217 0.00008 2.29331 R16 2.65960 0.00083 -0.00072 0.00202 0.00131 2.66090 R17 1.84814 -0.00135 0.00163 -0.00346 -0.00183 1.84631 R18 1.84822 -0.00160 0.00156 -0.00362 -0.00205 1.84617 R19 1.84849 -0.00165 0.00173 -0.00377 -0.00204 1.84645 R20 1.84515 -0.00119 0.00043 -0.00079 -0.00036 1.84479 A1 1.96586 0.00231 0.00390 0.00171 0.00557 1.97143 A2 1.89372 -0.00048 0.00163 0.00274 0.00430 1.89802 A3 1.89758 -0.00067 -0.00088 -0.00402 -0.00491 1.89267 A4 1.89645 -0.00039 -0.00006 0.00185 0.00172 1.89818 A5 1.92313 -0.00129 -0.00569 -0.00419 -0.00985 1.91329 A6 1.88524 0.00049 0.00121 0.00208 0.00331 1.88855 A7 1.96650 -0.00649 -0.00461 -0.00925 -0.01386 1.95265 A8 1.88460 0.00196 0.00047 0.00695 0.00752 1.89212 A9 1.90579 0.00198 0.00193 -0.00393 -0.00206 1.90373 A10 1.91887 0.00227 -0.00295 0.00921 0.00632 1.92519 A11 1.91055 0.00138 0.00381 -0.00264 0.00109 1.91164 A12 1.87516 -0.00086 0.00152 0.00012 0.00162 1.87678 A13 1.94155 -0.00023 0.00227 0.00025 0.00249 1.94404 A14 2.20320 0.00084 -0.00177 0.00147 -0.00034 2.20287 A15 2.13787 -0.00062 -0.00047 -0.00150 -0.00201 2.13586 A16 1.95495 0.00110 0.00354 0.00078 0.00432 1.95927 A17 2.19780 -0.00294 -0.00403 -0.00343 -0.00746 2.19034 A18 2.13043 0.00185 0.00050 0.00264 0.00314 2.13357 A19 1.97264 0.00050 0.00688 -0.00250 0.00437 1.97701 A20 2.15528 -0.00032 -0.00578 0.00309 -0.00270 2.15258 A21 2.15439 -0.00016 -0.00097 -0.00022 -0.00120 2.15319 A22 1.95198 0.00111 0.00016 0.00238 0.00254 1.95452 A23 1.84565 -0.00012 0.00044 0.00000 0.00045 1.84610 A24 1.85935 -0.00057 -0.00584 -0.00253 -0.00837 1.85098 A25 1.88385 -0.00041 0.00034 -0.00152 -0.00118 1.88267 A26 1.95575 -0.00039 0.00470 0.00119 0.00586 1.96161 A27 1.96517 0.00045 -0.00006 0.00051 0.00045 1.96562 A28 1.85267 -0.00006 -0.00056 0.00110 0.00054 1.85321 A29 1.86079 -0.00056 -0.00126 -0.00029 -0.00155 1.85924 A30 1.85363 -0.00067 -0.00463 0.00030 -0.00433 1.84930 A31 1.85511 0.00041 -0.00458 0.00532 0.00075 1.85585 D1 -2.33895 -0.00025 0.03621 0.01762 0.05379 -2.28516 D2 0.83831 -0.00012 0.03831 0.01073 0.04900 0.88731 D3 -0.23870 0.00039 0.03958 0.02288 0.06248 -0.17622 D4 2.93857 0.00052 0.04168 0.01599 0.05769 2.99625 D5 1.80761 0.00034 0.04140 0.02467 0.06609 1.87370 D6 -1.29831 0.00046 0.04350 0.01777 0.06129 -1.23702 D7 -1.19256 0.00047 0.01558 0.01736 0.03294 -1.15962 D8 3.04438 0.00046 0.01481 0.01794 0.03276 3.07714 D9 0.94983 0.00028 0.01755 0.01860 0.03615 0.98597 D10 2.99195 -0.00013 0.01121 0.01158 0.02276 3.01471 D11 0.94570 -0.00014 0.01044 0.01215 0.02258 0.96829 D12 -1.14885 -0.00032 0.01318 0.01281 0.02597 -1.12288 D13 0.92962 0.00027 0.01304 0.01037 0.02343 0.95305 D14 -1.11662 0.00025 0.01227 0.01095 0.02324 -1.09338 D15 3.07201 0.00007 0.01502 0.01161 0.02664 3.09864 D16 3.08773 0.00037 0.02528 -0.04583 -0.02057 3.06716 D17 -0.05195 0.00016 0.02143 -0.04187 -0.02047 -0.07242 D18 0.96516 0.00031 0.03150 -0.05630 -0.02479 0.94036 D19 -2.17452 0.00009 0.02764 -0.05234 -0.02470 -2.19922 D20 -1.06859 -0.00081 0.02838 -0.05816 -0.02976 -1.09835 D21 2.07492 -0.00103 0.02452 -0.05420 -0.02966 2.04525 D22 3.06684 -0.00034 -0.04640 0.01497 -0.03140 3.03544 D23 -1.19321 -0.00012 -0.04559 0.01538 -0.03016 -1.22337 D24 0.98032 -0.00010 -0.04226 0.01575 -0.02648 0.95383 D25 -1.11333 -0.00059 -0.05076 0.02408 -0.02672 -1.14005 D26 0.90981 -0.00036 -0.04995 0.02448 -0.02549 0.88432 D27 3.08334 -0.00035 -0.04663 0.02485 -0.02181 3.06153 D28 0.94267 0.00053 -0.04840 0.02809 -0.02032 0.92235 D29 2.96580 0.00075 -0.04759 0.02849 -0.01909 2.94671 D30 -1.14385 0.00076 -0.04426 0.02886 -0.01541 -1.15926 D31 -3.12618 0.00023 0.00390 -0.00318 0.00072 -3.12545 D32 -0.01870 0.00014 0.00185 0.00349 0.00534 -0.01336 D33 3.13930 -0.00018 0.00067 -0.00310 -0.00242 3.13688 D34 -0.00412 0.00002 0.00440 -0.00690 -0.00252 -0.00664 D35 -1.80294 0.00032 -0.02024 0.02135 0.00110 -1.80183 D36 2.38867 -0.00070 -0.02085 0.01935 -0.00150 2.38717 D37 0.22080 -0.00020 -0.02698 0.01858 -0.00843 0.21237 D38 1.29521 0.00092 -0.01573 0.03071 0.01499 1.31020 D39 -0.79637 -0.00010 -0.01635 0.02871 0.01239 -0.78398 D40 -2.96425 0.00039 -0.02248 0.02794 0.00546 -2.95879 D41 3.11081 0.00078 0.00592 0.00890 0.01480 3.12561 D42 0.01264 0.00019 0.00148 -0.00055 0.00095 0.01359 D43 3.00050 0.00060 0.10205 -0.00339 0.09864 3.09914 D44 -1.14267 0.00135 0.10114 -0.00141 0.09973 -1.04294 D45 0.98500 0.00085 0.10502 -0.00214 0.10288 1.08788 Item Value Threshold Converged? Maximum Force 0.006489 0.002500 NO RMS Force 0.001130 0.001667 YES Maximum Displacement 0.132079 0.010000 NO RMS Displacement 0.039886 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.563064 0.000000 3 C 1.518996 3.129153 0.000000 4 C 3.900699 1.507213 4.453622 0.000000 5 C 2.467280 2.500664 3.857914 3.064595 0.000000 6 C 1.546144 1.545729 2.555351 2.529283 1.547835 7 O 2.372328 4.415672 1.350687 5.678490 4.706900 8 O 4.931759 2.370249 5.330001 1.345432 4.230330 9 O 3.289501 3.584465 4.593993 3.832772 1.343032 10 O 2.361647 2.455655 2.843983 2.921253 2.460724 11 O 2.440233 3.030364 1.212719 4.266456 4.496147 12 O 4.354385 2.428230 5.004396 1.220179 3.088172 13 O 3.067213 2.882813 4.504117 3.461216 1.213567 14 H 1.092589 3.492561 2.137279 4.683710 2.629959 15 H 1.095276 2.760281 2.135322 4.197360 2.705895 16 H 2.855360 1.094869 3.590544 2.124329 2.658950 17 H 2.744828 1.093789 2.736421 2.132048 3.450672 18 H 3.205252 4.932021 1.874685 6.151596 5.554861 19 H 5.725640 3.201641 6.151185 1.874145 4.766500 20 H 4.022832 4.266991 5.421006 4.432610 1.865475 21 H 3.212429 2.594399 3.751170 2.512677 2.620129 6 7 8 9 10 6 C 0.000000 7 O 3.576386 0.000000 8 O 3.727335 6.627643 0.000000 9 O 2.417093 5.189492 5.091524 0.000000 10 O 1.408089 3.570398 4.201271 2.634669 0.000000 11 O 3.046627 2.247051 4.894775 5.356975 3.313777 12 O 2.827667 6.081019 2.247397 3.420265 2.780230 13 O 2.435768 5.422223 4.360357 2.251533 3.592559 14 H 2.161192 2.381661 5.824549 3.063703 2.630319 15 H 2.174311 3.000180 5.047413 3.761764 3.315173 16 H 2.182340 4.887430 2.585834 3.934817 3.387670 17 H 2.171635 4.058336 2.661740 4.477498 2.770467 18 H 4.298474 0.977025 6.995849 6.062266 4.183776 19 H 4.400807 7.410910 0.976950 5.446391 4.688147 20 H 3.243209 5.999502 5.594523 0.977100 3.604382 21 H 1.925833 4.532549 3.807922 2.618003 0.976219 11 12 13 14 15 11 O 0.000000 12 O 4.990510 0.000000 13 O 5.063680 3.699686 0.000000 14 H 3.274419 4.918471 3.319950 0.000000 15 H 2.835028 4.832869 2.849467 1.772332 0.000000 16 H 3.510517 3.136989 2.552136 3.796134 2.613975 17 H 2.251302 3.100818 3.880459 3.773949 2.993017 18 H 2.273992 6.603956 6.271149 3.344734 3.773067 19 H 5.737171 2.276352 4.931243 6.549509 5.911804 20 H 6.202943 4.002859 2.280386 3.741382 4.308789 21 H 4.061249 2.022432 3.722199 3.502523 4.057593 16 17 18 19 20 16 H 0.000000 17 H 1.765386 0.000000 18 H 5.440681 4.378975 0.000000 19 H 3.481106 3.534956 7.777705 0.000000 20 H 4.429914 5.238828 6.905892 5.894461 0.000000 21 H 3.560835 3.050455 5.100619 4.115957 3.523673 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512555 0.561060 -0.537729 2 6 0 -0.610468 -0.874752 -0.560469 3 6 0 2.474829 -0.549266 -0.152302 4 6 0 -1.929429 -1.154983 0.112958 5 6 0 -0.710983 1.616180 -0.364311 6 6 0 0.094899 0.359889 0.045663 7 8 0 3.636748 -0.051019 0.323142 8 8 0 -2.592551 -2.171249 -0.468129 9 8 0 -0.875724 2.492175 0.640292 10 8 0 0.259200 0.253018 1.440044 11 8 0 2.279222 -1.740204 -0.271006 12 8 0 -2.377107 -0.550250 1.073540 13 8 0 -1.124390 1.805439 -1.489486 14 1 0 1.910080 1.511924 -0.174987 15 1 0 1.457340 0.607852 -1.630611 16 1 0 -0.793482 -0.721306 -1.628972 17 1 0 0.035848 -1.751361 -0.459447 18 1 0 4.198915 -0.822525 0.531292 19 1 0 -3.424192 -2.282632 0.032270 20 1 0 -1.378751 3.240685 0.264233 21 1 0 -0.637363 0.165290 1.816187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0354803 0.6021375 0.4635324 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.1765981225 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.051809069 A.U. after 13 cycles Convg = 0.3772D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001795711 RMS 0.000307800 Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.75D-01 RLast= 2.62D-01 DXMaxT set to 7.86D-01 Eigenvalues --- 0.00215 0.00369 0.00542 0.00872 0.01065 Eigenvalues --- 0.01675 0.02907 0.03607 0.03782 0.03981 Eigenvalues --- 0.03991 0.04197 0.04544 0.04827 0.05433 Eigenvalues --- 0.05604 0.05799 0.07375 0.07765 0.09631 Eigenvalues --- 0.09652 0.12961 0.13180 0.15824 0.16033 Eigenvalues --- 0.16088 0.16961 0.17507 0.18435 0.21605 Eigenvalues --- 0.23853 0.24617 0.25085 0.25467 0.25711 Eigenvalues --- 0.26554 0.27402 0.33619 0.34023 0.34214 Eigenvalues --- 0.34368 0.34454 0.36036 0.36995 0.38915 Eigenvalues --- 0.41942 0.47961 0.50487 0.51431 0.69853 Eigenvalues --- 0.76590 0.76689 0.91878 0.93203 0.94257 Eigenvalues --- 0.95191 1.025441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.406 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.90812 0.20063 -0.09596 0.15775 -0.12855 DIIS coeff's: -0.22959 -0.01140 0.19899 Cosine: 0.621 > 0.500 Length: 1.270 GDIIS step was calculated using 8 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.03239319 RMS(Int)= 0.00039743 Iteration 2 RMS(Cart)= 0.00078302 RMS(Int)= 0.00003003 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00003003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87049 -0.00014 -0.00133 -0.00040 -0.00173 2.86876 R2 2.92179 -0.00011 0.00136 -0.00242 -0.00105 2.92073 R3 2.06469 -0.00007 0.00016 -0.00019 -0.00003 2.06466 R4 2.06977 0.00020 0.00004 0.00044 0.00048 2.07025 R5 2.84822 0.00055 -0.00062 0.00039 -0.00023 2.84799 R6 2.92100 0.00019 -0.00109 0.00000 -0.00108 2.91992 R7 2.06900 -0.00029 -0.00013 -0.00090 -0.00103 2.06797 R8 2.06696 0.00017 0.00021 0.00078 0.00099 2.06795 R9 2.55243 0.00013 0.00370 -0.00266 0.00104 2.55347 R10 2.29171 -0.00003 -0.00053 0.00025 -0.00029 2.29142 R11 2.54250 0.00015 0.00372 -0.00235 0.00137 2.54387 R12 2.30580 -0.00052 -0.00067 -0.00032 -0.00099 2.30481 R13 2.92498 -0.00046 -0.00019 -0.00180 -0.00199 2.92299 R14 2.53796 0.00180 0.00397 -0.00110 0.00287 2.54083 R15 2.29331 -0.00035 -0.00130 0.00026 -0.00104 2.29227 R16 2.66090 -0.00015 -0.00016 0.00041 0.00025 2.66115 R17 1.84631 -0.00049 -0.00104 -0.00076 -0.00180 1.84451 R18 1.84617 -0.00040 -0.00099 -0.00074 -0.00173 1.84444 R19 1.84645 -0.00058 -0.00121 -0.00076 -0.00197 1.84448 R20 1.84479 -0.00024 0.00024 -0.00085 -0.00061 1.84418 A1 1.97143 0.00088 -0.00239 0.00168 -0.00072 1.97071 A2 1.89802 -0.00028 -0.00120 0.00166 0.00041 1.89843 A3 1.89267 -0.00016 0.00078 -0.00034 0.00053 1.89320 A4 1.89818 -0.00027 0.00027 0.00003 0.00020 1.89837 A5 1.91329 -0.00039 0.00328 -0.00449 -0.00117 1.91211 A6 1.88855 0.00020 -0.00070 0.00153 0.00083 1.88938 A7 1.95265 0.00011 0.00094 -0.00061 0.00032 1.95297 A8 1.89212 -0.00021 -0.00074 0.00214 0.00137 1.89349 A9 1.90373 0.00024 -0.00048 0.00025 -0.00023 1.90350 A10 1.92519 0.00013 0.00175 0.00298 0.00473 1.92992 A11 1.91164 -0.00022 -0.00069 -0.00354 -0.00422 1.90742 A12 1.87678 -0.00005 -0.00086 -0.00122 -0.00206 1.87472 A13 1.94404 -0.00036 -0.00094 0.00009 -0.00094 1.94310 A14 2.20287 0.00031 0.00101 -0.00089 0.00004 2.20290 A15 2.13586 0.00003 0.00025 0.00046 0.00063 2.13649 A16 1.95927 0.00019 -0.00164 0.00173 0.00006 1.95933 A17 2.19034 0.00040 0.00199 -0.00046 0.00150 2.19184 A18 2.13357 -0.00059 -0.00035 -0.00124 -0.00162 2.13195 A19 1.97701 -0.00006 -0.00386 0.00162 -0.00220 1.97481 A20 2.15258 0.00015 0.00298 -0.00094 0.00208 2.15466 A21 2.15319 -0.00010 0.00047 -0.00064 -0.00013 2.15306 A22 1.95452 0.00022 0.00064 -0.00083 -0.00021 1.95431 A23 1.84610 -0.00005 0.00063 -0.00065 -0.00001 1.84609 A24 1.85098 -0.00015 0.00251 -0.00231 0.00018 1.85117 A25 1.88267 -0.00008 -0.00129 0.00305 0.00176 1.88443 A26 1.96161 -0.00006 -0.00240 -0.00101 -0.00344 1.95817 A27 1.96562 0.00013 0.00024 0.00167 0.00189 1.96751 A28 1.85321 -0.00009 0.00110 -0.00150 -0.00040 1.85281 A29 1.85924 0.00019 0.00127 -0.00029 0.00098 1.86022 A30 1.84930 -0.00015 0.00343 -0.00374 -0.00031 1.84899 A31 1.85585 -0.00058 0.00063 -0.00156 -0.00093 1.85492 D1 -2.28516 -0.00006 -0.01328 -0.00041 -0.01374 -2.29890 D2 0.88731 0.00023 -0.01705 0.01186 -0.00523 0.88208 D3 -0.17622 -0.00003 -0.01559 0.00188 -0.01367 -0.18989 D4 2.99625 0.00027 -0.01936 0.01415 -0.00516 2.99110 D5 1.87370 -0.00003 -0.01657 0.00443 -0.01216 1.86154 D6 -1.23702 0.00027 -0.02034 0.01669 -0.00365 -1.24067 D7 -1.15962 -0.00005 -0.01068 0.01083 0.00018 -1.15944 D8 3.07714 -0.00004 -0.00985 0.00799 -0.00182 3.07532 D9 0.98597 -0.00010 -0.01161 0.00753 -0.00408 0.98189 D10 3.01471 -0.00008 -0.00763 0.00761 -0.00001 3.01470 D11 0.96829 -0.00007 -0.00680 0.00478 -0.00201 0.96628 D12 -1.12288 -0.00013 -0.00856 0.00431 -0.00427 -1.12715 D13 0.95305 0.00005 -0.00877 0.00833 -0.00045 0.95260 D14 -1.09338 0.00006 -0.00793 0.00550 -0.00245 -1.09582 D15 3.09864 0.00001 -0.00970 0.00504 -0.00471 3.09393 D16 3.06716 0.00001 -0.00775 -0.03005 -0.03780 3.02936 D17 -0.07242 -0.00029 -0.00620 -0.04553 -0.05174 -0.12416 D18 0.94036 -0.00008 -0.01004 -0.03485 -0.04488 0.89548 D19 -2.19922 -0.00038 -0.00849 -0.05032 -0.05882 -2.25804 D20 -1.09835 -0.00003 -0.00834 -0.03472 -0.04306 -1.14141 D21 2.04525 -0.00034 -0.00679 -0.05020 -0.05700 1.98826 D22 3.03544 0.00023 0.01679 0.02735 0.04414 3.07958 D23 -1.22337 0.00025 0.01712 0.02795 0.04507 -1.17830 D24 0.95383 0.00031 0.01486 0.03160 0.04643 1.00026 D25 -1.14005 0.00012 0.01764 0.03170 0.04936 -1.09069 D26 0.88432 0.00014 0.01797 0.03230 0.05030 0.93461 D27 3.06153 0.00020 0.01571 0.03595 0.05165 3.11318 D28 0.92235 0.00001 0.01725 0.02984 0.04709 0.96944 D29 2.94671 0.00002 0.01757 0.03045 0.04803 2.99474 D30 -1.15926 0.00009 0.01531 0.03409 0.04939 -1.10987 D31 -3.12545 0.00020 -0.00304 0.00648 0.00343 -3.12202 D32 -0.01336 -0.00008 0.00054 -0.00527 -0.00471 -0.01807 D33 3.13688 -0.00024 0.00017 -0.01174 -0.01155 3.12533 D34 -0.00664 0.00006 -0.00130 0.00315 0.00184 -0.00480 D35 -1.80183 0.00029 0.01777 0.00867 0.02643 -1.77541 D36 2.38717 0.00010 0.01733 0.00843 0.02578 2.41295 D37 0.21237 0.00015 0.02127 0.00638 0.02761 0.23997 D38 1.31020 0.00020 0.00800 0.01013 0.01814 1.32834 D39 -0.78398 0.00001 0.00756 0.00989 0.01749 -0.76649 D40 -2.95879 0.00006 0.01150 0.00783 0.01932 -2.93947 D41 3.12561 0.00014 -0.00807 0.00579 -0.00233 3.12328 D42 0.01359 0.00022 0.00152 0.00434 0.00591 0.01950 D43 3.09914 -0.00004 -0.04266 -0.00014 -0.04284 3.05629 D44 -1.04294 0.00009 -0.04175 -0.00334 -0.04506 -1.08800 D45 1.08788 0.00004 -0.04508 0.00115 -0.04391 1.04397 Item Value Threshold Converged? Maximum Force 0.001796 0.002500 YES RMS Force 0.000308 0.001667 YES Maximum Displacement 0.141064 0.010000 NO RMS Displacement 0.032418 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.561943 0.000000 3 C 1.518083 3.126710 0.000000 4 C 3.901633 1.507091 4.471364 0.000000 5 C 2.465983 2.500951 3.855311 3.037346 0.000000 6 C 1.545586 1.545156 2.553520 2.528977 1.546780 7 O 2.371242 4.416680 1.351237 5.703894 4.707299 8 O 4.931101 2.370779 5.354953 1.346158 4.194970 9 O 3.273438 3.593469 4.577991 3.833104 1.344550 10 O 2.361453 2.452453 2.840186 2.941303 2.461484 11 O 2.439288 3.025995 1.212567 4.289604 4.492463 12 O 4.359741 2.428589 5.022457 1.219654 3.067322 13 O 3.075729 2.879100 4.510301 3.406646 1.213016 14 H 1.092572 3.491590 2.136769 4.682822 2.628053 15 H 1.095529 2.758022 2.135103 4.185259 2.705125 16 H 2.835145 1.094325 3.554519 2.124827 2.686404 17 H 2.760615 1.094313 2.747826 2.132160 3.452681 18 H 3.203205 4.932175 1.874203 6.182996 5.554145 19 H 5.725939 3.201621 6.179042 1.874770 4.728170 20 H 4.009180 4.274331 5.406751 4.419518 1.865821 21 H 3.210269 2.610042 3.758218 2.555175 2.600926 6 7 8 9 10 6 C 0.000000 7 O 3.579812 0.000000 8 O 3.725921 6.659895 0.000000 9 O 2.415671 5.173204 5.085592 0.000000 10 O 1.408221 3.578662 4.225223 2.637713 0.000000 11 O 3.042698 2.247800 4.931979 5.344817 3.304418 12 O 2.831622 6.110571 2.246590 3.430291 2.805273 13 O 2.435679 5.430223 4.287591 2.252332 3.591952 14 H 2.160835 2.381673 5.820962 3.038664 2.632305 15 H 2.173148 2.994652 5.027991 3.747204 3.314632 16 H 2.184860 4.853484 2.569345 3.970706 3.388278 17 H 2.168419 4.069194 2.680858 4.475061 2.741461 18 H 4.300568 0.976074 7.038884 6.046498 4.189575 19 H 4.400151 7.449011 0.976035 5.441184 4.716801 20 H 3.241004 5.983950 5.571253 0.976055 3.605457 21 H 1.925078 4.545661 3.857515 2.597831 0.975897 11 12 13 14 15 11 O 0.000000 12 O 5.009351 0.000000 13 O 5.067238 3.651915 0.000000 14 H 3.273564 4.923345 3.329737 0.000000 15 H 2.835940 4.827202 2.860887 1.773055 0.000000 16 H 3.466675 3.152834 2.582897 3.783625 2.587918 17 H 2.260445 3.084158 3.892371 3.784496 3.022602 18 H 2.274507 6.637954 6.277569 3.343561 3.767162 19 H 5.776790 2.275857 4.850417 6.547002 5.891950 20 H 6.192039 3.997233 2.280947 3.719886 4.296408 21 H 4.073474 2.065042 3.701428 3.491273 4.055469 16 17 18 19 20 16 H 0.000000 17 H 1.764037 0.000000 18 H 5.401368 4.387275 0.000000 19 H 3.472067 3.544780 7.828097 0.000000 20 H 4.470799 5.239079 6.890541 5.868358 0.000000 21 H 3.585379 3.041127 5.117470 4.169759 3.498676 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510924 0.548116 -0.547608 2 6 0 -0.604521 -0.896894 -0.527931 3 6 0 2.480289 -0.551373 -0.152597 4 6 0 -1.944191 -1.137169 0.119276 5 6 0 -0.713897 1.596600 -0.368944 6 6 0 0.099986 0.350270 0.051514 7 8 0 3.650588 -0.039789 0.288453 8 8 0 -2.624651 -2.136499 -0.472716 9 8 0 -0.843849 2.500604 0.617821 10 8 0 0.277596 0.261277 1.445652 11 8 0 2.286484 -1.744755 -0.245319 12 8 0 -2.389239 -0.527220 1.077113 13 8 0 -1.154704 1.761454 -1.486942 14 1 0 1.907439 1.506529 -0.204193 15 1 0 1.444519 0.576104 -1.640764 16 1 0 -0.754741 -0.787492 -1.606362 17 1 0 0.029854 -1.775020 -0.373063 18 1 0 4.217962 -0.804675 0.502358 19 1 0 -3.463908 -2.230190 0.016686 20 1 0 -1.353495 3.241099 0.237544 21 1 0 -0.616964 0.215761 1.833034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0492922 0.5976496 0.4627448 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.2894123309 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.051877192 A.U. after 12 cycles Convg = 0.7803D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002051726 RMS 0.000399630 Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.31D+00 RLast= 2.13D-01 DXMaxT set to 7.86D-01 Eigenvalues --- 0.00134 0.00341 0.00502 0.00930 0.01065 Eigenvalues --- 0.01708 0.02925 0.03709 0.03752 0.03975 Eigenvalues --- 0.03991 0.04265 0.04505 0.04854 0.05435 Eigenvalues --- 0.05602 0.05789 0.07439 0.07950 0.09645 Eigenvalues --- 0.09689 0.13020 0.13154 0.15845 0.16021 Eigenvalues --- 0.16075 0.16915 0.17314 0.18466 0.21802 Eigenvalues --- 0.23916 0.24513 0.25041 0.25537 0.25906 Eigenvalues --- 0.26660 0.27484 0.33308 0.34119 0.34212 Eigenvalues --- 0.34353 0.34471 0.35906 0.36859 0.38942 Eigenvalues --- 0.41860 0.47863 0.50550 0.51583 0.70940 Eigenvalues --- 0.76591 0.76689 0.90793 0.93141 0.94258 Eigenvalues --- 0.95228 1.032091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.172 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.10592 0.40830 -0.24254 -0.08722 0.04500 DIIS coeff's: -0.21427 -0.09829 0.07795 0.08421 -0.28400 DIIS coeff's: 0.20491 Cosine: 0.585 > 0.500 Length: 0.871 GDIIS step was calculated using 11 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.03770712 RMS(Int)= 0.00091150 Iteration 2 RMS(Cart)= 0.00111427 RMS(Int)= 0.00003461 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00003461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86876 0.00040 -0.00053 -0.00009 -0.00061 2.86815 R2 2.92073 0.00033 0.00228 -0.00141 0.00087 2.92161 R3 2.06466 -0.00007 -0.00032 0.00007 -0.00025 2.06441 R4 2.07025 0.00004 -0.00033 0.00050 0.00017 2.07042 R5 2.84799 0.00011 -0.00254 0.00279 0.00025 2.84824 R6 2.91992 -0.00036 -0.00243 0.00124 -0.00119 2.91874 R7 2.06797 -0.00009 -0.00099 -0.00072 -0.00170 2.06627 R8 2.06795 -0.00014 0.00105 0.00029 0.00134 2.06930 R9 2.55347 -0.00011 0.00194 -0.00137 0.00057 2.55404 R10 2.29142 -0.00009 -0.00041 0.00030 -0.00011 2.29131 R11 2.54387 -0.00009 0.00252 -0.00162 0.00090 2.54477 R12 2.30481 -0.00003 -0.00040 0.00020 -0.00020 2.30461 R13 2.92299 -0.00038 -0.00005 -0.00098 -0.00103 2.92197 R14 2.54083 0.00113 0.00163 0.00067 0.00230 2.54313 R15 2.29227 -0.00009 -0.00080 0.00046 -0.00035 2.29192 R16 2.66115 0.00019 -0.00156 0.00088 -0.00069 2.66047 R17 1.84451 0.00040 -0.00149 0.00068 -0.00081 1.84371 R18 1.84444 0.00035 -0.00155 0.00073 -0.00081 1.84363 R19 1.84448 0.00037 -0.00146 0.00063 -0.00083 1.84364 R20 1.84418 -0.00016 0.00067 -0.00012 0.00055 1.84472 A1 1.97071 0.00120 -0.00229 0.00159 -0.00070 1.97001 A2 1.89843 -0.00034 0.00116 0.00033 0.00142 1.89984 A3 1.89320 -0.00042 -0.00083 -0.00048 -0.00121 1.89199 A4 1.89837 -0.00038 0.00094 -0.00141 -0.00059 1.89778 A5 1.91211 -0.00029 -0.00046 -0.00070 -0.00112 1.91100 A6 1.88938 0.00020 0.00169 0.00067 0.00237 1.89175 A7 1.95297 -0.00205 -0.00095 -0.00071 -0.00173 1.95123 A8 1.89349 0.00066 0.00397 0.00131 0.00521 1.89870 A9 1.90350 0.00068 -0.00446 0.00175 -0.00276 1.90074 A10 1.92992 0.00068 0.00561 0.00129 0.00685 1.93678 A11 1.90742 0.00037 -0.00300 -0.00242 -0.00544 1.90198 A12 1.87472 -0.00027 -0.00110 -0.00121 -0.00227 1.87245 A13 1.94310 -0.00021 0.00088 -0.00041 0.00041 1.94351 A14 2.20290 0.00040 -0.00041 -0.00042 -0.00089 2.20201 A15 2.13649 -0.00019 -0.00016 0.00100 0.00078 2.13727 A16 1.95933 0.00048 -0.00118 0.00215 0.00094 1.96027 A17 2.19184 -0.00095 0.00025 -0.00061 -0.00039 2.19145 A18 2.13195 0.00047 0.00099 -0.00148 -0.00052 2.13143 A19 1.97481 0.00012 -0.00246 0.00191 -0.00051 1.97430 A20 2.15466 -0.00008 0.00198 -0.00084 0.00119 2.15585 A21 2.15306 -0.00003 0.00031 -0.00089 -0.00053 2.15253 A22 1.95431 0.00070 0.00056 0.00048 0.00099 1.95530 A23 1.84609 -0.00013 0.00092 0.00023 0.00117 1.84726 A24 1.85117 0.00003 0.00168 0.00018 0.00183 1.85300 A25 1.88443 -0.00019 -0.00153 0.00177 0.00027 1.88470 A26 1.95817 -0.00048 -0.00039 -0.00324 -0.00364 1.95453 A27 1.96751 0.00012 -0.00110 0.00076 -0.00031 1.96721 A28 1.85281 0.00004 0.00154 -0.00169 -0.00015 1.85266 A29 1.86022 -0.00010 0.00139 -0.00101 0.00038 1.86060 A30 1.84899 -0.00004 0.00156 -0.00268 -0.00111 1.84787 A31 1.85492 -0.00012 -0.00069 -0.00253 -0.00322 1.85170 D1 -2.29890 0.00019 0.01870 0.00935 0.02800 -2.27089 D2 0.88208 0.00007 0.01384 0.00469 0.01849 0.90058 D3 -0.18989 0.00025 0.01892 0.00883 0.02778 -0.16210 D4 2.99110 0.00014 0.01406 0.00416 0.01827 3.00937 D5 1.86154 0.00006 0.02119 0.00954 0.03072 1.89226 D6 -1.24067 -0.00005 0.01633 0.00487 0.02121 -1.21946 D7 -1.15944 0.00004 0.00487 -0.00596 -0.00104 -1.16048 D8 3.07532 -0.00002 0.00585 -0.00848 -0.00259 3.07273 D9 0.98189 -0.00011 0.00581 -0.00955 -0.00372 0.97817 D10 3.01470 -0.00004 0.00444 -0.00643 -0.00197 3.01274 D11 0.96628 -0.00010 0.00543 -0.00894 -0.00352 0.96276 D12 -1.12715 -0.00019 0.00539 -0.01002 -0.00465 -1.13179 D13 0.95260 0.00010 0.00218 -0.00600 -0.00384 0.94876 D14 -1.09582 0.00004 0.00316 -0.00852 -0.00539 -1.10121 D15 3.09393 -0.00005 0.00312 -0.00960 -0.00652 3.08742 D16 3.02936 -0.00009 -0.07377 -0.01628 -0.09004 2.93932 D17 -0.12416 0.00014 -0.07662 -0.01045 -0.08707 -0.21123 D18 0.89548 -0.00006 -0.08280 -0.01834 -0.10115 0.79433 D19 -2.25804 0.00017 -0.08565 -0.01252 -0.09818 -2.35622 D20 -1.14141 -0.00048 -0.08125 -0.01858 -0.09982 -1.24123 D21 1.98826 -0.00025 -0.08410 -0.01276 -0.09685 1.89141 D22 3.07958 -0.00002 0.01776 0.00264 0.02040 3.09998 D23 -1.17830 0.00010 0.01826 0.00427 0.02254 -1.15576 D24 1.00026 -0.00021 0.01558 0.00432 0.01988 1.02014 D25 -1.09069 -0.00010 0.02591 0.00473 0.03067 -1.06002 D26 0.93461 0.00002 0.02641 0.00636 0.03281 0.96742 D27 3.11318 -0.00029 0.02373 0.00641 0.03015 -3.13985 D28 0.96944 0.00020 0.02610 0.00254 0.02863 0.99807 D29 2.99474 0.00032 0.02660 0.00417 0.03076 3.02551 D30 -1.10987 0.00001 0.02392 0.00421 0.02810 -1.08177 D31 -3.12202 0.00002 -0.00721 0.00065 -0.00659 -3.12862 D32 -0.01807 0.00014 -0.00263 0.00507 0.00247 -0.01561 D33 3.12533 0.00007 -0.00815 0.00106 -0.00709 3.11824 D34 -0.00480 -0.00014 -0.00541 -0.00454 -0.00995 -0.01475 D35 -1.77541 0.00019 0.02759 0.00939 0.03697 -1.73844 D36 2.41295 -0.00046 0.02722 0.00779 0.03504 2.44800 D37 0.23997 0.00021 0.02961 0.01013 0.03971 0.27968 D38 1.32834 0.00046 0.02674 0.01474 0.04148 1.36981 D39 -0.76649 -0.00019 0.02637 0.01314 0.03955 -0.72694 D40 -2.93947 0.00048 0.02876 0.01548 0.04422 -2.89525 D41 3.12328 0.00028 -0.00891 0.00892 -0.00001 3.12327 D42 0.01950 0.00002 -0.00814 0.00357 -0.00455 0.01495 D43 3.05629 0.00028 0.01632 -0.00098 0.01525 3.07155 D44 -1.08800 0.00087 0.01763 -0.00222 0.01551 -1.07249 D45 1.04397 0.00035 0.01469 -0.00176 0.01291 1.05688 Item Value Threshold Converged? Maximum Force 0.002052 0.002500 YES RMS Force 0.000400 0.001667 YES Maximum Displacement 0.169479 0.010000 NO RMS Displacement 0.037702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.562662 0.000000 3 C 1.517759 3.127496 0.000000 4 C 3.901896 1.507225 4.480270 0.000000 5 C 2.467009 2.500248 3.855170 3.021001 0.000000 6 C 1.546049 1.544528 2.553041 2.527083 1.546238 7 O 2.371539 4.411488 1.351541 5.701839 4.700037 8 O 4.928744 2.372021 5.389363 1.346633 4.139085 9 O 3.254472 3.605090 4.560551 3.847795 1.345765 10 O 2.363172 2.448635 2.839477 2.945249 2.460475 11 O 2.438398 3.030992 1.212511 4.310546 4.495478 12 O 4.362896 2.428378 5.014417 1.219546 3.086432 13 O 3.097292 2.865749 4.527500 3.354659 1.212833 14 H 1.092441 3.491432 2.137428 4.680642 2.627254 15 H 1.095618 2.756505 2.133994 4.178713 2.708333 16 H 2.827494 1.093424 3.536492 2.128106 2.706497 17 H 2.769597 1.095024 2.755615 2.130787 3.451890 18 H 3.202932 4.926687 1.874056 6.183684 5.546678 19 H 5.724224 3.202305 6.209780 1.875124 4.677473 20 H 3.994937 4.282152 5.393004 4.422500 1.865800 21 H 3.211097 2.596095 3.753883 2.547183 2.603209 6 7 8 9 10 6 C 0.000000 7 O 3.569403 0.000000 8 O 3.718563 6.688437 0.000000 9 O 2.415785 5.134964 5.066280 0.000000 10 O 1.407858 3.557093 4.247124 2.642681 0.000000 11 O 3.047609 2.248502 4.993698 5.340879 3.313511 12 O 2.835964 6.085204 2.246596 3.484719 2.793673 13 O 2.435793 5.452251 4.169200 2.252936 3.587659 14 H 2.160707 2.380782 5.811268 3.006969 2.636082 15 H 2.172801 3.006975 5.003390 3.730509 3.315274 16 H 2.188580 4.838795 2.536988 3.999412 3.387980 17 H 2.164380 4.068591 2.724418 4.476713 2.720302 18 H 4.290334 0.975647 7.082531 6.010913 4.167749 19 H 4.394238 7.472053 0.975605 5.429792 4.737392 20 H 3.240167 5.953682 5.525912 0.975615 3.608010 21 H 1.922758 4.522796 3.865618 2.628325 0.976186 11 12 13 14 15 11 O 0.000000 12 O 5.005792 0.000000 13 O 5.077499 3.645223 0.000000 14 H 3.274492 4.927950 3.355210 0.000000 15 H 2.826778 4.834016 2.890502 1.774540 0.000000 16 H 3.441208 3.179003 2.597602 3.779886 2.576362 17 H 2.274565 3.052310 3.891212 3.789828 3.037989 18 H 2.275293 6.607428 6.297020 3.342644 3.777097 19 H 5.832971 2.276042 4.735714 6.538604 5.870459 20 H 6.188439 4.047982 2.280333 3.695731 4.284114 21 H 4.075837 2.042764 3.687849 3.498085 4.054108 16 17 18 19 20 16 H 0.000000 17 H 1.762413 0.000000 18 H 5.382936 4.385387 0.000000 19 H 3.452689 3.572337 7.864918 0.000000 20 H 4.500705 5.240391 6.861807 5.830088 0.000000 21 H 3.582506 3.003154 5.092002 4.178273 3.521054 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508925 0.538932 -0.566816 2 6 0 -0.602761 -0.911704 -0.506224 3 6 0 2.485640 -0.552444 -0.168672 4 6 0 -1.946507 -1.129638 0.140754 5 6 0 -0.718098 1.582277 -0.372060 6 6 0 0.104941 0.343294 0.050290 7 8 0 3.646714 -0.031663 0.286693 8 8 0 -2.677540 -2.061373 -0.500246 9 8 0 -0.801248 2.515726 0.593777 10 8 0 0.296059 0.266617 1.443006 11 8 0 2.300551 -1.747124 -0.261756 12 8 0 -2.356182 -0.555410 1.135602 13 8 0 -1.208349 1.717138 -1.473164 14 1 0 1.904638 1.503271 -0.239875 15 1 0 1.429629 0.550370 -1.659501 16 1 0 -0.741067 -0.835499 -1.588185 17 1 0 0.027087 -1.787812 -0.319667 18 1 0 4.217055 -0.791876 0.507315 19 1 0 -3.512746 -2.150443 -0.003958 20 1 0 -1.321721 3.247907 0.213196 21 1 0 -0.595743 0.208484 1.835749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0602413 0.5936497 0.4637153 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.4873615727 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.051958383 A.U. after 12 cycles Convg = 0.9447D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001612653 RMS 0.000354413 Step number 21 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 2.76D-01 DXMaxT set to 8.27D-01 Eigenvalues --- 0.00120 0.00353 0.00499 0.00899 0.01054 Eigenvalues --- 0.01856 0.02967 0.03644 0.03785 0.03979 Eigenvalues --- 0.03991 0.04243 0.04583 0.04859 0.05435 Eigenvalues --- 0.05608 0.05775 0.07487 0.07992 0.09616 Eigenvalues --- 0.09701 0.13029 0.13150 0.15855 0.16020 Eigenvalues --- 0.16076 0.16911 0.17496 0.18477 0.21707 Eigenvalues --- 0.23806 0.24521 0.25047 0.25541 0.25978 Eigenvalues --- 0.26534 0.27403 0.33619 0.34070 0.34214 Eigenvalues --- 0.34351 0.34463 0.35962 0.36789 0.38999 Eigenvalues --- 0.41786 0.48280 0.50385 0.51773 0.72589 Eigenvalues --- 0.76591 0.76701 0.90626 0.93190 0.94255 Eigenvalues --- 0.95592 1.038251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.89300 0.16623 0.08331 -0.02296 -0.10342 DIIS coeff's: 0.24664 -0.21851 -0.07517 -0.06456 0.20681 DIIS coeff's: -0.19377 0.08239 Cosine: 0.912 > 0.500 Length: 0.905 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02217571 RMS(Int)= 0.00049517 Iteration 2 RMS(Cart)= 0.00051548 RMS(Int)= 0.00001689 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001689 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86815 0.00046 0.00033 -0.00006 0.00027 2.86842 R2 2.92161 0.00008 0.00002 -0.00014 -0.00012 2.92149 R3 2.06441 -0.00005 -0.00042 -0.00001 -0.00044 2.06398 R4 2.07042 -0.00001 -0.00028 0.00019 -0.00009 2.07033 R5 2.84824 0.00013 -0.00077 0.00102 0.00026 2.84850 R6 2.91874 0.00009 0.00112 0.00110 0.00221 2.92095 R7 2.06627 0.00001 -0.00011 -0.00028 -0.00039 2.06588 R8 2.06930 -0.00026 0.00023 -0.00026 -0.00003 2.06927 R9 2.55404 -0.00042 -0.00028 -0.00066 -0.00094 2.55311 R10 2.29131 -0.00007 0.00018 0.00008 0.00025 2.29157 R11 2.54477 -0.00073 -0.00049 -0.00104 -0.00152 2.54324 R12 2.30461 0.00042 0.00079 0.00031 0.00110 2.30571 R13 2.92197 -0.00010 0.00073 -0.00050 0.00022 2.92219 R14 2.54313 0.00037 -0.00075 0.00049 -0.00026 2.54287 R15 2.29192 0.00006 0.00039 0.00012 0.00051 2.29244 R16 2.66047 0.00056 -0.00077 0.00107 0.00031 2.66077 R17 1.84371 0.00080 -0.00012 0.00065 0.00053 1.84424 R18 1.84363 0.00078 -0.00016 0.00072 0.00056 1.84418 R19 1.84364 0.00080 -0.00009 0.00066 0.00057 1.84422 R20 1.84472 -0.00001 0.00059 0.00051 0.00110 1.84582 A1 1.97001 0.00048 -0.00184 -0.00100 -0.00288 1.96713 A2 1.89984 -0.00017 0.00133 0.00030 0.00157 1.90141 A3 1.89199 -0.00013 0.00003 -0.00032 -0.00030 1.89170 A4 1.89778 -0.00011 0.00041 0.00014 0.00049 1.89827 A5 1.91100 -0.00013 -0.00135 0.00062 -0.00072 1.91028 A6 1.89175 0.00005 0.00174 0.00030 0.00204 1.89379 A7 1.95123 -0.00161 -0.00061 -0.00017 -0.00078 1.95045 A8 1.89870 0.00032 0.00037 0.00016 0.00055 1.89925 A9 1.90074 0.00069 -0.00081 0.00049 -0.00034 1.90040 A10 1.93678 0.00065 -0.00010 0.00106 0.00097 1.93774 A11 1.90198 0.00009 0.00082 -0.00237 -0.00158 1.90041 A12 1.87245 -0.00007 0.00037 0.00088 0.00124 1.87369 A13 1.94351 0.00005 0.00184 0.00034 0.00213 1.94564 A14 2.20201 0.00013 -0.00133 -0.00093 -0.00231 2.19970 A15 2.13727 -0.00018 -0.00045 0.00055 0.00006 2.13733 A16 1.96027 0.00049 0.00099 0.00108 0.00204 1.96231 A17 2.19145 -0.00089 -0.00048 -0.00155 -0.00206 2.18939 A18 2.13143 0.00040 -0.00047 0.00048 -0.00002 2.13141 A19 1.97430 -0.00003 0.00123 -0.00026 0.00098 1.97528 A20 2.15585 0.00008 -0.00089 0.00035 -0.00054 2.15531 A21 2.15253 -0.00004 -0.00033 -0.00011 -0.00043 2.15209 A22 1.95530 0.00059 0.00043 -0.00028 0.00016 1.95546 A23 1.84726 -0.00003 0.00099 0.00046 0.00145 1.84871 A24 1.85300 -0.00019 -0.00418 0.00101 -0.00316 1.84984 A25 1.88470 -0.00022 -0.00134 0.00058 -0.00077 1.88393 A26 1.95453 -0.00022 0.00445 -0.00102 0.00339 1.95792 A27 1.96721 0.00012 -0.00048 -0.00070 -0.00120 1.96601 A28 1.85266 0.00011 0.00049 0.00006 0.00054 1.85320 A29 1.86060 -0.00012 0.00009 -0.00008 0.00001 1.86061 A30 1.84787 0.00004 -0.00110 -0.00011 -0.00121 1.84667 A31 1.85170 0.00050 -0.00145 0.00174 0.00029 1.85199 D1 -2.27089 -0.00007 0.03520 0.00157 0.03674 -2.23415 D2 0.90058 0.00021 0.03800 0.00306 0.04103 0.94160 D3 -0.16210 -0.00001 0.03525 0.00131 0.03658 -0.12552 D4 3.00937 0.00026 0.03805 0.00280 0.04086 3.05023 D5 1.89226 -0.00012 0.03805 0.00166 0.03972 1.93198 D6 -1.21946 0.00016 0.04085 0.00315 0.04400 -1.17545 D7 -1.16048 -0.00001 -0.00361 -0.00021 -0.00382 -1.16431 D8 3.07273 -0.00003 -0.00283 -0.00103 -0.00386 3.06887 D9 0.97817 -0.00006 -0.00069 -0.00095 -0.00163 0.97654 D10 3.01274 -0.00002 -0.00422 -0.00004 -0.00428 3.00846 D11 0.96276 -0.00005 -0.00344 -0.00086 -0.00431 0.95845 D12 -1.13179 -0.00007 -0.00130 -0.00079 -0.00209 -1.13388 D13 0.94876 0.00005 -0.00576 -0.00084 -0.00661 0.94215 D14 -1.10121 0.00003 -0.00498 -0.00167 -0.00664 -1.10785 D15 3.08742 0.00000 -0.00284 -0.00159 -0.00442 3.08299 D16 2.93932 0.00030 -0.01482 -0.00157 -0.01640 2.92292 D17 -0.21123 0.00021 -0.01922 -0.00139 -0.02062 -0.23185 D18 0.79433 0.00032 -0.01458 -0.00291 -0.01748 0.77685 D19 -2.35622 0.00023 -0.01897 -0.00273 -0.02170 -2.37793 D20 -1.24123 -0.00015 -0.01477 -0.00432 -0.01908 -1.26031 D21 1.89141 -0.00024 -0.01916 -0.00414 -0.02330 1.86811 D22 3.09998 0.00005 -0.01377 0.00157 -0.01220 3.08778 D23 -1.15576 0.00020 -0.01314 0.00232 -0.01081 -1.16658 D24 1.02014 0.00004 -0.01177 0.00116 -0.01060 1.00954 D25 -1.06002 -0.00021 -0.01375 0.00241 -0.01135 -1.07137 D26 0.96742 -0.00005 -0.01313 0.00316 -0.00997 0.95745 D27 -3.13985 -0.00021 -0.01176 0.00200 -0.00976 3.13357 D28 0.99807 0.00015 -0.01288 0.00265 -0.01023 0.98783 D29 3.02551 0.00030 -0.01225 0.00340 -0.00885 3.01665 D30 -1.08177 0.00014 -0.01088 0.00224 -0.00864 -1.09041 D31 -3.12862 0.00021 0.00084 0.00191 0.00276 -3.12586 D32 -0.01561 -0.00005 -0.00186 0.00046 -0.00140 -0.01701 D33 3.11824 -0.00003 -0.00338 -0.00024 -0.00362 3.11462 D34 -0.01475 0.00006 0.00086 -0.00040 0.00045 -0.01430 D35 -1.73844 0.00029 0.00244 0.00940 0.01184 -1.72660 D36 2.44800 -0.00026 0.00208 0.00918 0.01127 2.45926 D37 0.27968 0.00010 -0.00221 0.01053 0.00830 0.28798 D38 1.36981 0.00037 0.00365 0.00862 0.01228 1.38209 D39 -0.72694 -0.00018 0.00329 0.00840 0.01171 -0.71523 D40 -2.89525 0.00018 -0.00100 0.00975 0.00874 -2.88651 D41 3.12327 0.00016 -0.00113 0.00164 0.00050 3.12377 D42 0.01495 0.00007 -0.00236 0.00241 0.00006 0.01501 D43 3.07155 0.00045 0.07137 0.00029 0.07166 -3.13998 D44 -1.07249 0.00091 0.07177 0.00002 0.07179 -1.00070 D45 1.05688 0.00054 0.07294 -0.00050 0.07243 1.12931 Item Value Threshold Converged? Maximum Force 0.001613 0.002500 YES RMS Force 0.000354 0.001667 YES Maximum Displacement 0.095592 0.010000 NO RMS Displacement 0.022209 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.563720 0.000000 3 C 1.517902 3.127582 0.000000 4 C 3.902128 1.507362 4.473683 0.000000 5 C 2.468406 2.500592 3.854788 3.027225 0.000000 6 C 1.545988 1.545700 2.550666 2.527502 1.546355 7 O 2.372978 4.402973 1.351046 5.679012 4.691044 8 O 4.930451 2.373099 5.392118 1.345826 4.134407 9 O 3.249847 3.609629 4.554239 3.860816 1.345628 10 O 2.360450 2.452551 2.831907 2.943614 2.459730 11 O 2.437234 3.039805 1.212645 4.317257 4.501873 12 O 4.360557 2.427734 4.995246 1.220130 3.107244 13 O 3.104578 2.861104 4.533392 3.356069 1.213105 14 H 1.092210 3.492356 2.138531 4.681349 2.627249 15 H 1.095573 2.753804 2.133866 4.179702 2.712716 16 H 2.834549 1.093218 3.547395 2.128475 2.702958 17 H 2.764768 1.095010 2.750221 2.130649 3.451088 18 H 3.204382 4.919439 1.874197 6.160996 5.539661 19 H 5.725125 3.203211 6.207437 1.874644 4.677290 20 H 3.992018 4.284517 5.388673 4.434853 1.865081 21 H 3.210799 2.568832 3.727613 2.511455 2.635509 6 7 8 9 10 6 C 0.000000 7 O 3.554075 0.000000 8 O 3.717911 6.679054 0.000000 9 O 2.416553 5.110742 5.068786 0.000000 10 O 1.408020 3.519468 4.249620 2.643919 0.000000 11 O 3.057350 2.248211 5.009410 5.348843 3.332441 12 O 2.835992 6.041375 2.246370 3.514369 2.780111 13 O 2.435787 5.459392 4.154649 2.252787 3.586385 14 H 2.160846 2.381999 5.811349 2.998587 2.634151 15 H 2.172184 3.024243 5.002801 3.729053 3.312820 16 H 2.190159 4.850037 2.533005 3.998039 3.391230 17 H 2.164234 4.055106 2.734153 4.480936 2.727272 18 H 4.278232 0.975929 7.075124 5.991026 4.136827 19 H 4.393417 7.453397 0.975900 5.437215 4.736160 20 H 3.240435 5.936015 5.524338 0.975917 3.608921 21 H 1.923511 4.475228 3.829040 2.690923 0.976767 11 12 13 14 15 11 O 0.000000 12 O 5.002194 0.000000 13 O 5.081017 3.666645 0.000000 14 H 3.276111 4.928015 3.362052 0.000000 15 H 2.810197 4.838080 2.902760 1.775619 0.000000 16 H 3.451107 3.183884 2.588232 3.784042 2.580855 17 H 2.280422 3.044070 3.885328 3.786757 3.025268 18 H 2.275524 6.561233 6.303687 3.344902 3.789432 19 H 5.844899 2.275624 4.728202 6.538442 5.871692 20 H 6.194593 4.082568 2.278853 3.689882 4.284578 21 H 4.059023 2.005632 3.709577 3.516185 4.053286 16 17 18 19 20 16 H 0.000000 17 H 1.763040 0.000000 18 H 5.394779 4.373307 0.000000 19 H 3.451409 3.578462 7.846932 0.000000 20 H 4.496112 5.242456 6.847221 5.835448 0.000000 21 H 3.561777 2.964836 5.040221 4.140639 3.581711 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507693 0.540060 -0.575496 2 6 0 -0.607689 -0.907031 -0.514304 3 6 0 2.481425 -0.553746 -0.176172 4 6 0 -1.942813 -1.132356 0.148126 5 6 0 -0.718337 1.587013 -0.371278 6 6 0 0.104826 0.345711 0.044399 7 8 0 3.627208 -0.038672 0.321023 8 8 0 -2.690386 -2.044474 -0.500275 9 8 0 -0.786128 2.524294 0.591854 10 8 0 0.303211 0.268032 1.436206 11 8 0 2.306370 -1.746705 -0.305445 12 8 0 -2.330395 -0.580183 1.164788 13 8 0 -1.222103 1.719976 -1.466798 14 1 0 1.904834 1.504243 -0.250607 15 1 0 1.425897 0.547955 -1.667983 16 1 0 -0.759230 -0.823364 -1.593730 17 1 0 0.026498 -1.782597 -0.340409 18 1 0 4.196980 -0.801063 0.536794 19 1 0 -3.516655 -2.141414 0.009883 20 1 0 -1.309058 3.256488 0.213899 21 1 0 -0.582113 0.143694 1.829672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0561482 0.5947155 0.4648512 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.5004860693 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.052031631 A.U. after 12 cycles Convg = 0.7871D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000628401 RMS 0.000148128 Step number 22 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.62D-01 RLast= 1.72D-01 DXMaxT set to 8.27D-01 Eigenvalues --- 0.00118 0.00392 0.00518 0.00863 0.01093 Eigenvalues --- 0.02007 0.02939 0.03728 0.03834 0.03982 Eigenvalues --- 0.03993 0.04237 0.04605 0.04869 0.05433 Eigenvalues --- 0.05582 0.05748 0.07482 0.07962 0.09603 Eigenvalues --- 0.09657 0.13064 0.13213 0.16002 0.16023 Eigenvalues --- 0.16089 0.16894 0.17484 0.18457 0.21681 Eigenvalues --- 0.23775 0.24459 0.25042 0.25545 0.25873 Eigenvalues --- 0.26512 0.27363 0.33669 0.33963 0.34232 Eigenvalues --- 0.34354 0.34448 0.35937 0.36748 0.39007 Eigenvalues --- 0.41381 0.48275 0.50318 0.51750 0.72488 Eigenvalues --- 0.76590 0.76706 0.90506 0.93247 0.94257 Eigenvalues --- 0.95539 1.037131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.94248 0.18358 -0.15849 -0.06606 -0.00781 DIIS coeff's: 0.00392 0.03399 0.00993 0.00920 -0.06356 DIIS coeff's: 0.03839 -0.00660 0.08102 Cosine: 0.514 > 0.500 Length: 3.420 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02091838 RMS(Int)= 0.00049804 Iteration 2 RMS(Cart)= 0.00051620 RMS(Int)= 0.00002078 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00002078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86842 0.00020 -0.00048 0.00036 -0.00012 2.86830 R2 2.92149 0.00020 0.00030 0.00044 0.00074 2.92223 R3 2.06398 0.00005 0.00033 0.00009 0.00043 2.06440 R4 2.07033 -0.00005 0.00029 -0.00013 0.00016 2.07049 R5 2.84850 0.00026 0.00040 0.00048 0.00088 2.84938 R6 2.92095 -0.00002 -0.00108 0.00008 -0.00100 2.91995 R7 2.06588 -0.00005 0.00017 -0.00016 0.00001 2.06589 R8 2.06927 -0.00007 -0.00028 -0.00022 -0.00050 2.06877 R9 2.55311 -0.00034 0.00118 -0.00053 0.00065 2.55376 R10 2.29157 0.00010 -0.00039 0.00008 -0.00031 2.29125 R11 2.54324 -0.00063 0.00126 -0.00090 0.00036 2.54360 R12 2.30571 0.00011 -0.00101 0.00020 -0.00081 2.30490 R13 2.92219 0.00007 -0.00134 0.00013 -0.00121 2.92098 R14 2.54287 0.00014 0.00227 0.00008 0.00235 2.54522 R15 2.29244 0.00005 -0.00079 -0.00000 -0.00079 2.29164 R16 2.66077 0.00024 0.00100 0.00091 0.00191 2.66268 R17 1.84424 0.00052 -0.00042 0.00053 0.00011 1.84435 R18 1.84418 0.00058 -0.00040 0.00059 0.00019 1.84437 R19 1.84422 0.00054 -0.00058 0.00056 -0.00002 1.84419 R20 1.84582 -0.00003 -0.00070 -0.00004 -0.00074 1.84509 A1 1.96713 0.00005 0.00342 -0.00081 0.00264 1.96977 A2 1.90141 -0.00001 -0.00153 0.00031 -0.00120 1.90021 A3 1.89170 -0.00004 -0.00072 0.00000 -0.00063 1.89107 A4 1.89827 -0.00003 -0.00038 0.00010 -0.00030 1.89797 A5 1.91028 0.00005 0.00076 0.00054 0.00133 1.91161 A6 1.89379 -0.00002 -0.00192 -0.00013 -0.00203 1.89176 A7 1.95045 -0.00017 -0.00146 -0.00092 -0.00238 1.94807 A8 1.89925 0.00006 -0.00011 0.00005 -0.00004 1.89921 A9 1.90040 0.00007 0.00104 0.00035 0.00137 1.90177 A10 1.93774 -0.00005 0.00090 -0.00054 0.00038 1.93813 A11 1.90041 0.00003 -0.00029 -0.00050 -0.00080 1.89960 A12 1.87369 0.00007 -0.00004 0.00170 0.00165 1.87534 A13 1.94564 -0.00000 -0.00201 0.00046 -0.00155 1.94409 A14 2.19970 -0.00003 0.00215 -0.00057 0.00158 2.20128 A15 2.13733 0.00003 -0.00009 0.00010 0.00001 2.13734 A16 1.96231 0.00009 -0.00065 0.00049 -0.00015 1.96216 A17 2.18939 -0.00019 0.00013 -0.00078 -0.00064 2.18874 A18 2.13141 0.00010 0.00052 0.00027 0.00080 2.13221 A19 1.97528 -0.00012 -0.00173 -0.00040 -0.00208 1.97320 A20 2.15531 0.00015 0.00122 0.00085 0.00213 2.15744 A21 2.15209 -0.00003 0.00024 -0.00046 -0.00017 2.15192 A22 1.95546 -0.00003 0.00106 -0.00024 0.00079 1.95624 A23 1.84871 -0.00003 -0.00070 0.00058 -0.00011 1.84860 A24 1.84984 0.00015 0.00372 0.00030 0.00399 1.85383 A25 1.88393 0.00012 0.00076 0.00104 0.00182 1.88575 A26 1.95792 -0.00015 -0.00464 -0.00125 -0.00587 1.95206 A27 1.96601 -0.00007 0.00002 -0.00037 -0.00030 1.96571 A28 1.85320 0.00001 0.00002 -0.00001 0.00001 1.85321 A29 1.86061 -0.00002 0.00004 -0.00043 -0.00040 1.86021 A30 1.84667 0.00009 0.00122 0.00037 0.00159 1.84825 A31 1.85199 0.00011 0.00117 0.00178 0.00295 1.85494 D1 -2.23415 0.00006 -0.03481 0.00257 -0.03226 -2.26641 D2 0.94160 0.00002 -0.03679 0.00291 -0.03388 0.90772 D3 -0.12552 0.00004 -0.03416 0.00238 -0.03176 -0.15728 D4 3.05023 0.00000 -0.03614 0.00273 -0.03338 3.01685 D5 1.93198 -0.00001 -0.03759 0.00240 -0.03521 1.89677 D6 -1.17545 -0.00005 -0.03957 0.00275 -0.03683 -1.21228 D7 -1.16431 0.00006 0.00621 -0.00039 0.00585 -1.15846 D8 3.06887 -0.00006 0.00517 -0.00187 0.00331 3.07218 D9 0.97654 -0.00004 0.00361 -0.00188 0.00173 0.97827 D10 3.00846 0.00006 0.00617 -0.00033 0.00587 3.01433 D11 0.95845 -0.00005 0.00513 -0.00181 0.00333 0.96178 D12 -1.13388 -0.00004 0.00358 -0.00182 0.00175 -1.13214 D13 0.94215 0.00008 0.00828 -0.00055 0.00773 0.94988 D14 -1.10785 -0.00004 0.00724 -0.00203 0.00519 -1.10266 D15 3.08299 -0.00002 0.00569 -0.00204 0.00361 3.08660 D16 2.92292 -0.00001 0.02128 -0.00140 0.01988 2.94280 D17 -0.23185 -0.00002 0.02279 -0.00222 0.02056 -0.21129 D18 0.77685 0.00012 0.02113 -0.00014 0.02100 0.79784 D19 -2.37793 0.00011 0.02263 -0.00096 0.02168 -2.35624 D20 -1.26031 -0.00003 0.02067 -0.00238 0.01829 -1.24202 D21 1.86811 -0.00004 0.02218 -0.00320 0.01897 1.88708 D22 3.08778 0.00005 0.01157 0.00160 0.01319 3.10097 D23 -1.16658 0.00008 0.01178 0.00281 0.01461 -1.15197 D24 1.00954 -0.00002 0.00934 0.00225 0.01158 1.02112 D25 -1.07137 -0.00002 0.01111 0.00064 0.01175 -1.05962 D26 0.95745 0.00001 0.01131 0.00185 0.01317 0.97062 D27 3.13357 -0.00009 0.00888 0.00129 0.01014 -3.13947 D28 0.98783 0.00005 0.01141 0.00209 0.01350 1.00133 D29 3.01665 0.00007 0.01161 0.00330 0.01492 3.03158 D30 -1.09041 -0.00003 0.00918 0.00273 0.01189 -1.07852 D31 -3.12586 -0.00002 0.00045 0.00007 0.00051 -3.12535 D32 -0.01701 0.00001 0.00236 -0.00028 0.00210 -0.01491 D33 3.11462 0.00002 0.00226 -0.00005 0.00221 3.11683 D34 -0.01430 0.00003 0.00082 0.00075 0.00157 -0.01273 D35 -1.72660 0.00005 0.00209 0.00927 0.01134 -1.71526 D36 2.45926 0.00004 0.00083 0.00870 0.00954 2.46880 D37 0.28798 0.00018 0.00615 0.00979 0.01592 0.30390 D38 1.38209 0.00008 -0.00157 0.00909 0.00752 1.38961 D39 -0.71523 0.00007 -0.00282 0.00851 0.00571 -0.70952 D40 -2.88651 0.00021 0.00249 0.00960 0.01209 -2.87442 D41 3.12377 0.00004 0.00189 0.00084 0.00271 3.12648 D42 0.01501 0.00001 0.00545 0.00099 0.00647 0.02148 D43 -3.13998 -0.00006 -0.07422 -0.00118 -0.07545 3.06775 D44 -1.00070 -0.00008 -0.07338 -0.00203 -0.07536 -1.07606 D45 1.12931 -0.00008 -0.07569 -0.00187 -0.07756 1.05175 Item Value Threshold Converged? Maximum Force 0.000628 0.002500 YES RMS Force 0.000148 0.001667 YES Maximum Displacement 0.090828 0.010000 NO RMS Displacement 0.020851 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564283 0.000000 3 C 1.517840 3.127782 0.000000 4 C 3.901994 1.507828 4.480769 0.000000 5 C 2.468105 2.501297 3.855758 3.017092 0.000000 6 C 1.546379 1.545170 2.553181 2.525408 1.545716 7 O 2.371955 4.410673 1.351390 5.699644 4.700033 8 O 4.931707 2.373532 5.391610 1.346017 4.138301 9 O 3.242570 3.613040 4.550116 3.859818 1.346870 10 O 2.365094 2.448089 2.841058 2.941127 2.459767 11 O 2.438000 3.031728 1.212478 4.314610 4.496580 12 O 4.357786 2.427393 5.010835 1.219702 3.076322 13 O 3.108951 2.862456 4.537081 3.338928 1.212686 14 H 1.092435 3.493000 2.137762 4.679696 2.628507 15 H 1.095658 2.759314 2.133411 4.180588 2.711075 16 H 2.830204 1.093224 3.536744 2.128855 2.710548 17 H 2.770657 1.094744 2.755240 2.131864 3.451522 18 H 3.203752 4.926445 1.874541 6.183287 5.547620 19 H 5.725606 3.203634 6.211062 1.874616 4.674167 20 H 3.988387 4.288715 5.386943 4.429636 1.867223 21 H 3.214100 2.599246 3.756933 2.545775 2.602692 6 7 8 9 10 6 C 0.000000 7 O 3.568095 0.000000 8 O 3.718418 6.688339 0.000000 9 O 2.415359 5.118387 5.080530 0.000000 10 O 1.409032 3.555071 4.242212 2.644087 0.000000 11 O 3.049512 2.248383 4.997975 5.336895 3.319193 12 O 2.829880 6.077400 2.246666 3.494330 2.784622 13 O 2.436215 5.464592 4.157245 2.253431 3.585799 14 H 2.161130 2.381458 5.813119 2.988340 2.638228 15 H 2.173569 3.008633 5.009702 3.719873 3.317385 16 H 2.189970 4.839781 2.540897 4.008125 3.388514 17 H 2.162979 4.066119 2.727339 4.479728 2.715483 18 H 4.290500 0.975987 7.083305 5.997572 4.168310 19 H 4.392608 7.470078 0.975999 5.444000 4.730246 20 H 3.240300 5.943190 5.536437 0.975906 3.608224 21 H 1.926141 4.521081 3.862130 2.637459 0.976378 11 12 13 14 15 11 O 0.000000 12 O 5.008480 0.000000 13 O 5.083209 3.622373 0.000000 14 H 3.274789 4.920865 3.369288 0.000000 15 H 2.823090 4.830870 2.907164 1.774570 0.000000 16 H 3.438409 3.178675 2.599688 3.783186 2.580752 17 H 2.276105 3.050672 3.890494 3.790031 3.041843 18 H 2.275794 6.602682 6.308710 3.343917 3.777728 19 H 5.837859 2.276016 4.719273 6.538278 5.875482 20 H 6.186641 4.050681 2.281237 3.684663 4.278900 21 H 4.084283 2.035403 3.681500 3.499967 4.057919 16 17 18 19 20 16 H 0.000000 17 H 1.763898 0.000000 18 H 5.383206 4.383507 0.000000 19 H 3.456587 3.574856 7.864442 0.000000 20 H 4.509676 5.243319 6.853551 5.839433 0.000000 21 H 3.586152 3.002010 5.093143 4.171825 3.524742 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508976 0.538080 -0.568924 2 6 0 -0.602952 -0.914988 -0.506509 3 6 0 2.485570 -0.553254 -0.170058 4 6 0 -1.947252 -1.127406 0.142553 5 6 0 -0.719844 1.580024 -0.373332 6 6 0 0.104433 0.342036 0.047608 7 8 0 3.644375 -0.033095 0.291309 8 8 0 -2.680647 -2.062402 -0.489648 9 8 0 -0.779309 2.524793 0.584756 10 8 0 0.293858 0.265349 1.441741 11 8 0 2.302569 -1.747673 -0.269944 12 8 0 -2.352140 -0.546528 1.135689 13 8 0 -1.227817 1.708103 -1.467026 14 1 0 1.904254 1.502685 -0.242264 15 1 0 1.431008 0.548648 -1.661753 16 1 0 -0.741296 -0.842762 -1.588536 17 1 0 0.027264 -1.789143 -0.313776 18 1 0 4.216114 -0.793477 0.509218 19 1 0 -3.514913 -2.146721 0.009816 20 1 0 -1.305649 3.255033 0.207785 21 1 0 -0.597484 0.210413 1.836465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0610824 0.5939657 0.4636363 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.5580959317 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.051978753 A.U. after 12 cycles Convg = 0.5331D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000873675 RMS 0.000258178 Step number 23 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.74D-01 RLast= 1.71D-01 DXMaxT set to 4.13D-01 Eigenvalues --- 0.00110 0.00398 0.00421 0.00576 0.01043 Eigenvalues --- 0.02097 0.03017 0.03790 0.03896 0.03981 Eigenvalues --- 0.03996 0.04378 0.04649 0.04980 0.05425 Eigenvalues --- 0.05626 0.05795 0.07436 0.08134 0.09615 Eigenvalues --- 0.09762 0.13100 0.13229 0.16022 0.16051 Eigenvalues --- 0.16555 0.17043 0.18175 0.18646 0.21443 Eigenvalues --- 0.23894 0.24598 0.25082 0.25571 0.26363 Eigenvalues --- 0.27139 0.29091 0.33239 0.34184 0.34356 Eigenvalues --- 0.34426 0.34459 0.36284 0.36759 0.39187 Eigenvalues --- 0.42234 0.50475 0.51744 0.58707 0.66407 Eigenvalues --- 0.76577 0.76664 0.86944 0.93002 0.94252 Eigenvalues --- 0.94834 1.027641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.92017 0.66663 -0.29904 -0.26172 -0.13714 DIIS coeff's: 0.12790 -0.04632 0.13578 -0.05067 -0.03163 DIIS coeff's: -0.09725 0.06075 0.05495 -0.04241 Cosine: 0.975 > 0.500 Length: 1.371 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03266640 RMS(Int)= 0.00091946 Iteration 2 RMS(Cart)= 0.00096941 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86830 0.00043 0.00009 0.00054 0.00063 2.86893 R2 2.92223 -0.00028 -0.00053 -0.00009 -0.00062 2.92161 R3 2.06440 -0.00006 -0.00050 -0.00000 -0.00050 2.06391 R4 2.07049 -0.00002 -0.00011 -0.00013 -0.00024 2.07025 R5 2.84938 0.00011 0.00040 0.00026 0.00065 2.85003 R6 2.91995 -0.00007 0.00216 -0.00003 0.00213 2.92208 R7 2.06589 0.00010 -0.00068 0.00009 -0.00059 2.06531 R8 2.06877 -0.00013 0.00047 -0.00033 0.00014 2.06891 R9 2.55376 -0.00038 -0.00095 -0.00065 -0.00160 2.55215 R10 2.29125 0.00003 0.00041 0.00009 0.00050 2.29175 R11 2.54360 -0.00052 -0.00139 -0.00114 -0.00253 2.54107 R12 2.30490 0.00038 0.00130 0.00030 0.00160 2.30651 R13 2.92098 0.00001 0.00063 -0.00028 0.00035 2.92133 R14 2.54522 -0.00036 -0.00059 0.00008 -0.00051 2.54470 R15 2.29164 0.00012 0.00075 -0.00003 0.00072 2.29236 R16 2.66268 -0.00034 -0.00060 0.00009 -0.00051 2.66217 R17 1.84435 0.00047 0.00040 0.00046 0.00086 1.84520 R18 1.84437 0.00045 0.00042 0.00053 0.00095 1.84532 R19 1.84419 0.00048 0.00045 0.00045 0.00090 1.84510 R20 1.84509 -0.00034 0.00124 -0.00022 0.00103 1.84612 A1 1.96977 0.00046 -0.00404 -0.00029 -0.00436 1.96541 A2 1.90021 -0.00015 0.00199 0.00043 0.00238 1.90259 A3 1.89107 -0.00007 0.00031 -0.00022 0.00005 1.89113 A4 1.89797 -0.00012 0.00018 0.00022 0.00039 1.89836 A5 1.91161 -0.00021 -0.00096 -0.00014 -0.00111 1.91050 A6 1.89176 0.00009 0.00293 0.00001 0.00293 1.89468 A7 1.94807 -0.00078 -0.00036 0.00022 -0.00013 1.94794 A8 1.89921 0.00005 0.00103 -0.00042 0.00062 1.89983 A9 1.90177 0.00038 -0.00052 -0.00030 -0.00082 1.90095 A10 1.93813 0.00038 0.00131 -0.00035 0.00097 1.93910 A11 1.89960 0.00010 -0.00153 -0.00025 -0.00178 1.89782 A12 1.87534 -0.00010 0.00001 0.00114 0.00114 1.87648 A13 1.94409 -0.00006 0.00251 0.00026 0.00274 1.94683 A14 2.20128 0.00017 -0.00290 -0.00036 -0.00329 2.19799 A15 2.13734 -0.00012 0.00043 0.00010 0.00050 2.13785 A16 1.96216 0.00000 0.00227 -0.00033 0.00194 1.96410 A17 2.18874 0.00003 -0.00132 -0.00009 -0.00142 2.18733 A18 2.13221 -0.00003 -0.00097 0.00042 -0.00055 2.13166 A19 1.97320 0.00004 0.00172 -0.00097 0.00074 1.97394 A20 2.15744 -0.00007 -0.00108 0.00072 -0.00037 2.15707 A21 2.15192 0.00004 -0.00057 0.00036 -0.00022 2.15171 A22 1.95624 0.00057 0.00004 0.00009 0.00015 1.95639 A23 1.84860 0.00004 0.00192 -0.00000 0.00192 1.85051 A24 1.85383 -0.00051 -0.00436 -0.00072 -0.00507 1.84876 A25 1.88575 -0.00039 -0.00107 0.00053 -0.00055 1.88519 A26 1.95206 0.00008 0.00392 0.00049 0.00438 1.95644 A27 1.96571 0.00024 -0.00055 -0.00043 -0.00100 1.96471 A28 1.85321 -0.00001 0.00015 0.00019 0.00034 1.85355 A29 1.86021 -0.00003 0.00014 0.00014 0.00028 1.86049 A30 1.84825 -0.00015 -0.00196 -0.00025 -0.00221 1.84604 A31 1.85494 -0.00046 -0.00240 -0.00113 -0.00353 1.85141 D1 -2.26641 -0.00003 0.05151 0.00204 0.05355 -2.21286 D2 0.90772 0.00011 0.05271 0.00225 0.05496 0.96268 D3 -0.15728 0.00001 0.05044 0.00243 0.05286 -0.10442 D4 3.01685 0.00014 0.05163 0.00264 0.05427 3.07112 D5 1.89677 -0.00001 0.05515 0.00255 0.05772 1.95449 D6 -1.21228 0.00013 0.05635 0.00277 0.05913 -1.15316 D7 -1.15846 -0.00013 -0.01031 0.00116 -0.00917 -1.16763 D8 3.07218 0.00001 -0.01022 0.00047 -0.00975 3.06243 D9 0.97827 -0.00003 -0.00837 0.00133 -0.00704 0.97122 D10 3.01433 -0.00015 -0.01027 0.00065 -0.00963 3.00469 D11 0.96178 -0.00000 -0.01017 -0.00003 -0.01021 0.95157 D12 -1.13214 -0.00005 -0.00833 0.00082 -0.00750 -1.13964 D13 0.94988 -0.00006 -0.01335 0.00059 -0.01275 0.93713 D14 -1.10266 0.00008 -0.01326 -0.00009 -0.01333 -1.11600 D15 3.08660 0.00003 -0.01141 0.00077 -0.01063 3.07598 D16 2.94280 0.00009 -0.03680 0.00031 -0.03649 2.90631 D17 -0.21129 0.00020 -0.03956 0.00040 -0.03917 -0.25046 D18 0.79784 0.00010 -0.03897 0.00090 -0.03807 0.75978 D19 -2.35624 0.00021 -0.04173 0.00098 -0.04074 -2.39699 D20 -1.24202 -0.00003 -0.03926 -0.00006 -0.03933 -1.28134 D21 1.88708 0.00008 -0.04202 0.00002 -0.04200 1.84508 D22 3.10097 0.00006 -0.01170 0.00036 -0.01134 3.08963 D23 -1.15197 0.00019 -0.01000 0.00073 -0.00926 -1.16123 D24 1.02112 0.00027 -0.00887 0.00089 -0.00797 1.01315 D25 -1.05962 -0.00015 -0.00967 -0.00027 -0.00995 -1.06957 D26 0.97062 -0.00002 -0.00797 0.00010 -0.00787 0.96276 D27 -3.13947 0.00006 -0.00684 0.00026 -0.00658 3.13713 D28 1.00133 0.00001 -0.00984 0.00077 -0.00907 0.99226 D29 3.03158 0.00015 -0.00813 0.00114 -0.00699 3.02458 D30 -1.07852 0.00023 -0.00700 0.00129 -0.00570 -1.08422 D31 -3.12535 0.00008 0.00064 -0.00034 0.00030 -3.12505 D32 -0.01491 -0.00004 -0.00059 -0.00055 -0.00114 -0.01605 D33 3.11683 0.00008 -0.00460 0.00100 -0.00359 3.11324 D34 -0.01273 -0.00003 -0.00193 0.00093 -0.00101 -0.01373 D35 -1.71526 0.00029 0.01482 0.01247 0.02729 -1.68797 D36 2.46880 -0.00020 0.01427 0.01209 0.02636 2.49516 D37 0.30390 -0.00018 0.01047 0.01138 0.02184 0.32574 D38 1.38961 0.00048 0.01656 0.01550 0.03206 1.42167 D39 -0.70952 -0.00001 0.01601 0.01512 0.03113 -0.67839 D40 -2.87442 0.00002 0.01220 0.01441 0.02661 -2.84781 D41 3.12648 0.00007 -0.00057 0.00101 0.00043 3.12691 D42 0.02148 -0.00012 -0.00231 -0.00202 -0.00432 0.01716 D43 3.06775 0.00046 0.09509 -0.00014 0.09497 -3.12046 D44 -1.07606 0.00087 0.09466 -0.00021 0.09442 -0.98164 D45 1.05175 0.00059 0.09569 0.00052 0.09622 1.14796 Item Value Threshold Converged? Maximum Force 0.000874 0.002500 YES RMS Force 0.000258 0.001667 YES Maximum Displacement 0.132673 0.010000 NO RMS Displacement 0.032756 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.565075 0.000000 3 C 1.518174 3.129297 0.000000 4 C 3.902525 1.508172 4.475095 0.000000 5 C 2.469775 2.501858 3.854776 3.023386 0.000000 6 C 1.546051 1.546298 2.549487 2.526518 1.545900 7 O 2.373763 4.398962 1.350541 5.670161 4.684526 8 O 4.931509 2.374270 5.400920 1.344677 4.122750 9 O 3.229209 3.622026 4.533697 3.884297 1.346598 10 O 2.360124 2.452436 2.826366 2.942485 2.458889 11 O 2.436526 3.046251 1.212743 4.328157 4.505770 12 O 4.358246 2.427563 4.988057 1.220550 3.108301 13 O 3.126200 2.851996 4.551949 3.325910 1.213067 14 H 1.092172 3.493313 2.139608 4.680587 2.625938 15 H 1.095530 2.753283 2.133649 4.179279 2.718813 16 H 2.836353 1.092914 3.550003 2.129383 2.708184 17 H 2.765974 1.094819 2.752048 2.131619 3.451000 18 H 3.205556 4.916657 1.874365 6.154279 5.534671 19 H 5.725598 3.204610 6.214261 1.874006 4.665585 20 H 3.978981 4.294083 5.374815 4.450362 1.865833 21 H 3.210446 2.559531 3.716880 2.500176 2.642748 6 7 8 9 10 6 C 0.000000 7 O 3.544949 0.000000 8 O 3.715573 6.680066 0.000000 9 O 2.415882 5.072191 5.084945 0.000000 10 O 1.408762 3.497333 4.250359 2.647816 0.000000 11 O 3.062095 2.248165 5.029570 5.342107 3.338325 12 O 2.834011 6.019043 2.245864 3.549908 2.772611 13 O 2.436469 5.480040 4.110942 2.253387 3.582580 14 H 2.160939 2.383398 5.809473 2.964885 2.636348 15 H 2.172370 3.033555 5.000677 3.713020 3.312686 16 H 2.191436 4.852393 2.529466 4.010271 3.391846 17 H 2.162706 4.050705 2.745518 4.486759 2.721727 18 H 4.271198 0.976440 7.080536 5.957138 4.117489 19 H 4.390837 7.450120 0.976504 5.457830 4.735493 20 H 3.240112 5.907686 5.530730 0.976383 3.610853 21 H 1.923871 4.449644 3.817759 2.725452 0.976922 11 12 13 14 15 11 O 0.000000 12 O 5.005409 0.000000 13 O 5.094822 3.641639 0.000000 14 H 3.277042 4.925448 3.384758 0.000000 15 H 2.801258 4.838313 2.935591 1.776124 0.000000 16 H 3.452493 3.188418 2.587483 3.784923 2.581174 17 H 2.289058 3.036768 3.881452 3.787817 3.024959 18 H 2.276040 6.539594 6.323463 3.347111 3.796482 19 H 5.864303 2.274992 4.681116 6.535860 5.870156 20 H 6.190986 4.109790 2.278954 3.666442 4.276475 21 H 4.055666 1.991203 3.701767 3.522572 4.052962 16 17 18 19 20 16 H 0.000000 17 H 1.764448 0.000000 18 H 5.397431 4.369992 0.000000 19 H 3.450416 3.586979 7.847922 0.000000 20 H 4.507812 5.247321 6.822106 5.845101 0.000000 21 H 3.556027 2.945065 5.014164 4.128801 3.608207 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506247 0.535148 -0.587139 2 6 0 -0.611193 -0.910742 -0.513245 3 6 0 2.480559 -0.557072 -0.183872 4 6 0 -1.944884 -1.128083 0.156542 5 6 0 -0.718943 1.584752 -0.371155 6 6 0 0.105716 0.343139 0.038896 7 8 0 3.617505 -0.041871 0.331767 8 8 0 -2.707999 -2.024371 -0.493441 9 8 0 -0.740956 2.540941 0.576761 10 8 0 0.311540 0.266198 1.430416 11 8 0 2.311241 -1.749591 -0.325205 12 8 0 -2.316545 -0.581885 1.182836 13 8 0 -1.262348 1.703428 -1.449189 14 1 0 1.903702 1.501532 -0.269379 15 1 0 1.420976 0.535311 -1.679346 16 1 0 -0.766517 -0.832073 -1.592201 17 1 0 0.022482 -1.785462 -0.334502 18 1 0 4.188374 -0.803960 0.548014 19 1 0 -3.531130 -2.117057 0.023690 20 1 0 -1.272309 3.270896 0.205071 21 1 0 -0.570086 0.125165 1.826928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0585756 0.5946927 0.4650992 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.6464280778 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.052044811 A.U. after 12 cycles Convg = 0.9503D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000536399 RMS 0.000140883 Step number 24 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.48D-01 DXMaxT set to 5.85D-01 Eigenvalues --- 0.00106 0.00344 0.00422 0.00547 0.01043 Eigenvalues --- 0.02072 0.03082 0.03823 0.03908 0.03979 Eigenvalues --- 0.03998 0.04351 0.04649 0.04966 0.05449 Eigenvalues --- 0.05655 0.05873 0.07440 0.08104 0.09590 Eigenvalues --- 0.09818 0.13068 0.13269 0.16024 0.16051 Eigenvalues --- 0.16573 0.17065 0.18275 0.18676 0.21478 Eigenvalues --- 0.23899 0.24635 0.25072 0.25571 0.26399 Eigenvalues --- 0.27219 0.29435 0.33128 0.34179 0.34355 Eigenvalues --- 0.34414 0.34445 0.36267 0.37085 0.39300 Eigenvalues --- 0.42190 0.50223 0.51635 0.59449 0.65691 Eigenvalues --- 0.76581 0.76662 0.88019 0.92968 0.94247 Eigenvalues --- 0.94808 1.028101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.49917 0.20962 -1.25053 0.27999 0.30379 DIIS coeff's: 0.02315 0.00334 -0.03465 0.05251 -0.04566 DIIS coeff's: -0.08620 0.02952 0.03752 -0.00772 -0.01386 Cosine: 0.944 > 0.500 Length: 1.328 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01156363 RMS(Int)= 0.00011410 Iteration 2 RMS(Cart)= 0.00012624 RMS(Int)= 0.00000852 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000852 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86893 0.00001 -0.00002 0.00025 0.00023 2.86917 R2 2.92161 0.00017 0.00031 0.00018 0.00049 2.92210 R3 2.06391 0.00004 0.00027 -0.00013 0.00014 2.06405 R4 2.07025 -0.00001 -0.00012 0.00025 0.00013 2.07039 R5 2.85003 0.00003 0.00017 0.00011 0.00028 2.85031 R6 2.92208 -0.00021 -0.00076 -0.00070 -0.00146 2.92062 R7 2.06531 -0.00001 0.00018 -0.00002 0.00016 2.06546 R8 2.06891 0.00009 -0.00033 0.00010 -0.00023 2.06868 R9 2.55215 -0.00016 0.00055 -0.00068 -0.00013 2.55202 R10 2.29175 0.00006 -0.00010 0.00003 -0.00008 2.29167 R11 2.54107 -0.00014 0.00018 -0.00060 -0.00042 2.54065 R12 2.30651 -0.00015 -0.00022 0.00000 -0.00022 2.30629 R13 2.92133 0.00024 -0.00027 0.00002 -0.00025 2.92107 R14 2.54470 -0.00054 0.00126 -0.00064 0.00062 2.54532 R15 2.29236 0.00001 -0.00048 0.00006 -0.00042 2.29195 R16 2.66217 -0.00007 0.00059 0.00027 0.00086 2.66304 R17 1.84520 0.00005 0.00011 0.00005 0.00016 1.84536 R18 1.84532 0.00008 0.00019 0.00002 0.00022 1.84554 R19 1.84510 0.00009 0.00001 0.00009 0.00011 1.84520 R20 1.84612 0.00001 -0.00040 -0.00007 -0.00047 1.84565 A1 1.96541 -0.00023 -0.00012 0.00031 0.00018 1.96560 A2 1.90259 0.00008 -0.00052 0.00008 -0.00047 1.90212 A3 1.89113 0.00003 0.00034 -0.00056 -0.00020 1.89093 A4 1.89836 0.00005 0.00016 -0.00023 -0.00011 1.89825 A5 1.91050 0.00012 0.00120 0.00001 0.00122 1.91172 A6 1.89468 -0.00004 -0.00106 0.00040 -0.00066 1.89402 A7 1.94794 0.00053 -0.00091 0.00019 -0.00073 1.94722 A8 1.89983 -0.00013 -0.00082 -0.00036 -0.00120 1.89863 A9 1.90095 -0.00021 0.00066 0.00042 0.00108 1.90203 A10 1.93910 -0.00028 -0.00049 0.00019 -0.00030 1.93880 A11 1.89782 0.00002 0.00044 0.00048 0.00092 1.89875 A12 1.87648 0.00005 0.00125 -0.00095 0.00031 1.87679 A13 1.94683 -0.00004 -0.00049 -0.00020 -0.00071 1.94612 A14 2.19799 -0.00007 0.00048 0.00005 0.00050 2.19850 A15 2.13785 0.00011 0.00013 0.00013 0.00023 2.13808 A16 1.96410 -0.00020 -0.00058 0.00006 -0.00052 1.96357 A17 2.18733 0.00029 0.00022 0.00008 0.00029 2.18762 A18 2.13166 -0.00008 0.00037 -0.00012 0.00025 2.13190 A19 1.97394 -0.00006 -0.00191 0.00045 -0.00146 1.97248 A20 2.15707 0.00013 0.00162 0.00001 0.00162 2.15869 A21 2.15171 -0.00007 0.00020 -0.00046 -0.00026 2.15144 A22 1.95639 -0.00032 0.00023 0.00000 0.00023 1.95662 A23 1.85051 0.00008 0.00031 -0.00003 0.00028 1.85079 A24 1.84876 0.00017 0.00113 0.00030 0.00144 1.85020 A25 1.88519 0.00012 0.00071 -0.00030 0.00040 1.88560 A26 1.95644 0.00010 -0.00226 0.00084 -0.00144 1.95500 A27 1.96471 -0.00015 0.00007 -0.00086 -0.00082 1.96389 A28 1.85355 -0.00005 0.00030 -0.00050 -0.00020 1.85335 A29 1.86049 0.00006 0.00018 -0.00000 0.00018 1.86067 A30 1.84604 0.00008 0.00135 -0.00056 0.00079 1.84683 A31 1.85141 0.00004 0.00032 0.00071 0.00103 1.85244 D1 -2.21286 0.00004 -0.01357 0.00115 -0.01243 -2.22529 D2 0.96268 -0.00006 -0.01514 0.00193 -0.01322 0.94946 D3 -0.10442 0.00001 -0.01391 0.00112 -0.01278 -0.11720 D4 3.07112 -0.00009 -0.01548 0.00189 -0.01357 3.05755 D5 1.95449 0.00002 -0.01527 0.00132 -0.01395 1.94054 D6 -1.15316 -0.00008 -0.01685 0.00210 -0.01474 -1.16790 D7 -1.16763 0.00001 -0.00072 0.00093 0.00021 -1.16742 D8 3.06243 -0.00001 -0.00189 0.00131 -0.00057 3.06186 D9 0.97122 0.00005 -0.00264 0.00216 -0.00048 0.97075 D10 3.00469 0.00003 -0.00002 0.00078 0.00076 3.00545 D11 0.95157 0.00001 -0.00119 0.00116 -0.00002 0.95155 D12 -1.13964 0.00006 -0.00194 0.00202 0.00008 -1.13956 D13 0.93713 -0.00002 0.00050 0.00043 0.00092 0.93805 D14 -1.11600 -0.00004 -0.00067 0.00081 0.00014 -1.11586 D15 3.07598 0.00002 -0.00142 0.00167 0.00024 3.07622 D16 2.90631 -0.00011 0.01067 -0.00024 0.01043 2.91674 D17 -0.25046 -0.00009 0.01085 0.00080 0.01165 -0.23880 D18 0.75978 -0.00001 0.01248 -0.00036 0.01213 0.77190 D19 -2.39699 0.00001 0.01267 0.00069 0.01335 -2.38364 D20 -1.28134 0.00012 0.01107 0.00075 0.01183 -1.26951 D21 1.84508 0.00014 0.01126 0.00179 0.01305 1.85813 D22 3.08963 0.00006 0.00692 0.00112 0.00803 3.09767 D23 -1.16123 0.00005 0.00785 0.00090 0.00875 -1.15248 D24 1.01315 0.00001 0.00688 0.00016 0.00703 1.02018 D25 -1.06957 0.00006 0.00485 0.00092 0.00578 -1.06379 D26 0.96276 0.00005 0.00578 0.00070 0.00649 0.96925 D27 3.13713 0.00001 0.00481 -0.00004 0.00477 -3.14128 D28 0.99226 -0.00003 0.00637 0.00017 0.00654 0.99880 D29 3.02458 -0.00004 0.00730 -0.00005 0.00726 3.03184 D30 -1.08422 -0.00008 0.00633 -0.00079 0.00554 -1.07869 D31 -3.12505 -0.00012 -0.00098 -0.00027 -0.00125 -3.12631 D32 -0.01605 -0.00003 0.00052 -0.00101 -0.00049 -0.01654 D33 3.11324 0.00005 0.00189 0.00110 0.00299 3.11623 D34 -0.01373 0.00002 0.00172 0.00009 0.00181 -0.01192 D35 -1.68797 -0.00002 0.01294 0.00851 0.02145 -1.66651 D36 2.49516 0.00026 0.01213 0.00868 0.02082 2.51598 D37 0.32574 0.00015 0.01451 0.00842 0.02292 0.34866 D38 1.42167 -0.00011 0.00984 0.00838 0.01822 1.43990 D39 -0.67839 0.00017 0.00903 0.00855 0.01759 -0.66080 D40 -2.84781 0.00006 0.01141 0.00828 0.01969 -2.82812 D41 3.12691 -0.00014 -0.00138 -0.00076 -0.00215 3.12476 D42 0.01716 -0.00005 0.00166 -0.00064 0.00103 0.01819 D43 -3.12046 -0.00014 -0.03445 -0.00014 -0.03459 3.12813 D44 -0.98164 -0.00038 -0.03478 0.00057 -0.03421 -1.01585 D45 1.14796 -0.00026 -0.03552 0.00016 -0.03536 1.11261 Item Value Threshold Converged? Maximum Force 0.000536 0.002500 YES RMS Force 0.000141 0.001667 YES Maximum Displacement 0.046167 0.010000 NO RMS Displacement 0.011547 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564848 0.000000 3 C 1.518297 3.129460 0.000000 4 C 3.902290 1.508320 4.478758 0.000000 5 C 2.470128 2.501491 3.855190 3.016953 0.000000 6 C 1.546308 1.545527 2.549959 2.525372 1.545765 7 O 2.373238 4.402085 1.350473 5.679440 4.687640 8 O 4.930969 2.373800 5.400090 1.344452 4.123386 9 O 3.216514 3.627298 4.522938 3.894244 1.346924 10 O 2.361963 2.450970 2.828423 2.943486 2.458478 11 O 2.436911 3.042991 1.212702 4.327843 4.503563 12 O 4.357880 2.427780 4.996987 1.220435 3.090945 13 O 3.136148 2.847791 4.560374 3.305011 1.212845 14 H 1.092248 3.492983 2.139427 4.679576 2.626327 15 H 1.095602 2.754836 2.133661 4.178746 2.720239 16 H 2.833248 1.092996 3.545688 2.128695 2.710600 17 H 2.769426 1.094698 2.755820 2.132449 3.451292 18 H 3.205227 4.919330 1.874234 6.164023 5.537031 19 H 5.725274 3.204527 6.216320 1.874016 4.662280 20 H 3.969523 4.299418 5.366471 4.457102 1.866692 21 H 3.212174 2.573739 3.729005 2.517504 2.626682 6 7 8 9 10 6 C 0.000000 7 O 3.549888 0.000000 8 O 3.715204 6.683409 0.000000 9 O 2.414874 5.062364 5.101526 0.000000 10 O 1.409219 3.509757 4.248484 2.649812 0.000000 11 O 3.058046 2.248212 5.023968 5.331423 3.330887 12 O 2.831635 6.036599 2.245718 3.553755 2.778589 13 O 2.437196 5.490207 4.099298 2.253328 3.580543 14 H 2.161137 2.382921 5.809225 2.945747 2.638225 15 H 2.173546 3.027422 5.001668 3.700519 3.314841 16 H 2.190596 4.848033 2.532081 4.016070 3.390789 17 H 2.162624 4.057094 2.740534 4.489485 2.718191 18 H 4.274892 0.976523 7.083145 5.947471 4.126986 19 H 4.390298 7.457840 0.976618 5.474285 4.735556 20 H 3.239825 5.899138 5.547106 0.976440 3.611846 21 H 1.924805 4.467656 3.834036 2.709361 0.976675 11 12 13 14 15 11 O 0.000000 12 O 5.010785 0.000000 13 O 5.100521 3.604870 0.000000 14 H 3.276728 4.922946 3.396859 0.000000 15 H 2.806506 4.835071 2.949788 1.775820 0.000000 16 H 3.447915 3.184907 2.589046 3.782799 2.579366 17 H 2.288471 3.041907 3.880960 3.790381 3.031696 18 H 2.276020 6.559295 6.332872 3.346544 3.792248 19 H 5.861953 2.275141 4.660851 6.535268 5.869985 20 H 6.183022 4.105577 2.279664 3.651569 4.266983 21 H 4.066397 2.008359 3.682768 3.515670 4.055753 16 17 18 19 20 16 H 0.000000 17 H 1.764615 0.000000 18 H 5.392937 4.375755 0.000000 19 H 3.451370 3.584791 7.855876 0.000000 20 H 4.515299 5.250724 6.813700 5.859441 0.000000 21 H 3.567304 2.963568 5.034225 4.145398 3.588412 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506242 0.531094 -0.587773 2 6 0 -0.610849 -0.914581 -0.507819 3 6 0 2.481402 -0.559881 -0.182728 4 6 0 -1.948831 -1.123100 0.156525 5 6 0 -0.719247 1.580841 -0.371524 6 6 0 0.106026 0.340280 0.039964 7 8 0 3.624458 -0.041897 0.316165 8 8 0 -2.705753 -2.030717 -0.484452 9 8 0 -0.717676 2.548741 0.565157 10 8 0 0.311132 0.265912 1.432192 11 8 0 2.307486 -1.753384 -0.309020 12 8 0 -2.328822 -0.560402 1.170645 13 8 0 -1.279482 1.691379 -1.441529 14 1 0 1.903898 1.498185 -0.272163 15 1 0 1.421311 0.529460 -1.680076 16 1 0 -0.761810 -0.841162 -1.587846 17 1 0 0.019345 -1.790126 -0.321698 18 1 0 4.195179 -0.803186 0.535968 19 1 0 -3.533680 -2.114730 0.026685 20 1 0 -1.249836 3.278687 0.194454 21 1 0 -0.573602 0.157888 1.831530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0617991 0.5945806 0.4643786 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.7444853218 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.052067702 A.U. after 11 cycles Convg = 0.9425D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000534082 RMS 0.000088830 Step number 25 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 9.22D-02 DXMaxT set to 5.85D-01 Eigenvalues --- 0.00094 0.00219 0.00431 0.00552 0.01030 Eigenvalues --- 0.02145 0.03086 0.03794 0.03911 0.03960 Eigenvalues --- 0.03989 0.04317 0.04650 0.04904 0.05435 Eigenvalues --- 0.05679 0.05815 0.07434 0.08127 0.09579 Eigenvalues --- 0.09916 0.13065 0.13245 0.16018 0.16045 Eigenvalues --- 0.16606 0.17085 0.18392 0.18758 0.21450 Eigenvalues --- 0.23898 0.24638 0.25064 0.25569 0.26431 Eigenvalues --- 0.27310 0.29756 0.32992 0.34178 0.34362 Eigenvalues --- 0.34412 0.34451 0.36213 0.37447 0.39304 Eigenvalues --- 0.42972 0.50152 0.51652 0.55285 0.67462 Eigenvalues --- 0.76586 0.76692 0.91690 0.93065 0.94374 Eigenvalues --- 0.95004 1.030611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.329 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.82620 -0.42091 -0.34206 -0.46845 0.28018 DIIS coeff's: 0.13008 0.09264 -0.02978 -0.05002 0.10945 DIIS coeff's: -0.08309 -0.04425 Cosine: 0.775 > 0.500 Length: 1.639 GDIIS step was calculated using 12 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01306413 RMS(Int)= 0.00012804 Iteration 2 RMS(Cart)= 0.00016834 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86917 0.00010 0.00067 -0.00006 0.00061 2.86978 R2 2.92210 -0.00007 0.00024 -0.00026 -0.00002 2.92208 R3 2.06405 -0.00002 -0.00005 -0.00016 -0.00021 2.06384 R4 2.07039 -0.00002 -0.00017 0.00015 -0.00002 2.07037 R5 2.85031 -0.00008 -0.00007 0.00011 0.00004 2.85035 R6 2.92062 -0.00021 -0.00096 -0.00003 -0.00099 2.91963 R7 2.06546 0.00000 0.00008 -0.00017 -0.00009 2.06537 R8 2.06868 0.00005 -0.00005 0.00014 0.00009 2.06877 R9 2.55202 -0.00003 -0.00080 0.00025 -0.00055 2.55147 R10 2.29167 -0.00003 0.00019 -0.00009 0.00010 2.29177 R11 2.54065 0.00017 -0.00121 0.00046 -0.00075 2.53990 R12 2.30629 -0.00011 0.00044 -0.00011 0.00034 2.30663 R13 2.92107 0.00023 0.00060 0.00050 0.00109 2.92217 R14 2.54532 -0.00053 -0.00065 0.00002 -0.00064 2.54468 R15 2.29195 0.00010 0.00009 0.00012 0.00022 2.29216 R16 2.66304 -0.00030 -0.00029 -0.00033 -0.00063 2.66241 R17 1.84536 -0.00001 0.00045 -0.00013 0.00032 1.84568 R18 1.84554 -0.00005 0.00052 -0.00021 0.00031 1.84585 R19 1.84520 -0.00000 0.00047 -0.00016 0.00032 1.84552 R20 1.84565 -0.00004 -0.00003 0.00035 0.00033 1.84597 A1 1.96560 0.00006 -0.00148 0.00013 -0.00137 1.96423 A2 1.90212 -0.00000 0.00049 0.00024 0.00070 1.90282 A3 1.89093 -0.00002 0.00022 -0.00053 -0.00031 1.89061 A4 1.89825 -0.00002 0.00014 -0.00012 -0.00003 1.89822 A5 1.91172 -0.00005 0.00027 -0.00035 -0.00007 1.91165 A6 1.89402 0.00003 0.00052 0.00067 0.00118 1.89520 A7 1.94722 -0.00018 -0.00074 0.00034 -0.00041 1.94681 A8 1.89863 0.00006 -0.00079 0.00037 -0.00042 1.89821 A9 1.90203 0.00003 0.00027 -0.00029 -0.00001 1.90202 A10 1.93880 0.00004 -0.00068 0.00065 -0.00004 1.93876 A11 1.89875 0.00012 0.00151 -0.00011 0.00138 1.90013 A12 1.87679 -0.00006 0.00052 -0.00102 -0.00051 1.87628 A13 1.94612 -0.00002 0.00057 -0.00008 0.00047 1.94659 A14 2.19850 0.00002 -0.00075 -0.00004 -0.00081 2.19768 A15 2.13808 0.00001 0.00028 0.00011 0.00037 2.13845 A16 1.96357 -0.00005 -0.00017 0.00025 0.00007 1.96364 A17 2.18762 0.00004 0.00002 -0.00013 -0.00012 2.18751 A18 2.13190 0.00001 0.00018 -0.00012 0.00005 2.13195 A19 1.97248 -0.00001 -0.00054 -0.00031 -0.00085 1.97163 A20 2.15869 0.00002 0.00068 0.00032 0.00100 2.15969 A21 2.15144 -0.00001 -0.00015 -0.00003 -0.00018 2.15127 A22 1.95662 0.00004 0.00002 0.00026 0.00029 1.95691 A23 1.85079 0.00002 0.00087 0.00006 0.00092 1.85171 A24 1.85020 -0.00005 -0.00105 -0.00004 -0.00108 1.84911 A25 1.88560 -0.00001 -0.00027 0.00052 0.00025 1.88585 A26 1.95500 -0.00001 0.00123 -0.00035 0.00087 1.95587 A27 1.96389 0.00001 -0.00082 -0.00044 -0.00127 1.96263 A28 1.85335 -0.00001 0.00005 0.00012 0.00017 1.85352 A29 1.86067 0.00001 0.00043 0.00000 0.00044 1.86111 A30 1.84683 -0.00003 0.00003 -0.00039 -0.00036 1.84647 A31 1.85244 -0.00022 -0.00166 -0.00076 -0.00242 1.85003 D1 -2.22529 -0.00000 0.01221 0.00059 0.01279 -2.21250 D2 0.94946 -0.00002 0.01147 0.00054 0.01199 0.96145 D3 -0.11720 0.00001 0.01165 0.00069 0.01235 -0.10485 D4 3.05755 -0.00001 0.01091 0.00063 0.01155 3.06910 D5 1.94054 0.00004 0.01264 0.00132 0.01397 1.95451 D6 -1.16790 0.00001 0.01190 0.00126 0.01317 -1.15473 D7 -1.16742 0.00003 -0.00264 0.00130 -0.00134 -1.16876 D8 3.06186 0.00001 -0.00287 0.00050 -0.00236 3.05950 D9 0.97075 0.00001 -0.00182 0.00100 -0.00082 0.96993 D10 3.00545 0.00001 -0.00230 0.00099 -0.00132 3.00413 D11 0.95155 -0.00001 -0.00253 0.00019 -0.00234 0.94921 D12 -1.13956 -0.00001 -0.00148 0.00069 -0.00080 -1.14036 D13 0.93805 0.00001 -0.00315 0.00046 -0.00269 0.93536 D14 -1.11586 -0.00001 -0.00338 -0.00034 -0.00371 -1.11956 D15 3.07622 -0.00001 -0.00233 0.00017 -0.00217 3.07405 D16 2.91674 -0.00000 -0.00555 0.00315 -0.00240 2.91434 D17 -0.23880 0.00002 -0.00517 0.00272 -0.00246 -0.24126 D18 0.77190 0.00003 -0.00365 0.00185 -0.00179 0.77011 D19 -2.38364 0.00005 -0.00327 0.00142 -0.00185 -2.38549 D20 -1.26951 0.00005 -0.00398 0.00303 -0.00094 -1.27046 D21 1.85813 0.00007 -0.00361 0.00260 -0.00100 1.85713 D22 3.09767 -0.00000 -0.00216 -0.00164 -0.00381 3.09385 D23 -1.15248 0.00004 -0.00126 -0.00111 -0.00237 -1.15485 D24 1.02018 0.00004 -0.00168 -0.00153 -0.00322 1.01696 D25 -1.06379 -0.00003 -0.00417 -0.00049 -0.00466 -1.06845 D26 0.96925 0.00001 -0.00327 0.00005 -0.00322 0.96603 D27 -3.14128 0.00001 -0.00369 -0.00037 -0.00407 3.13784 D28 0.99880 -0.00000 -0.00302 -0.00143 -0.00445 0.99435 D29 3.03184 0.00004 -0.00212 -0.00089 -0.00301 3.02883 D30 -1.07869 0.00003 -0.00254 -0.00132 -0.00386 -1.08254 D31 -3.12631 -0.00004 -0.00224 -0.00013 -0.00237 -3.12868 D32 -0.01654 -0.00002 -0.00155 -0.00008 -0.00163 -0.01817 D33 3.11623 0.00002 0.00161 -0.00032 0.00129 3.11752 D34 -0.01192 0.00000 0.00125 0.00010 0.00135 -0.01058 D35 -1.66651 0.00007 0.02296 0.00697 0.02993 -1.63658 D36 2.51598 0.00001 0.02259 0.00636 0.02896 2.54494 D37 0.34866 0.00003 0.02181 0.00673 0.02853 0.37718 D38 1.43990 0.00009 0.02267 0.00650 0.02917 1.46907 D39 -0.66080 0.00004 0.02230 0.00589 0.02820 -0.63260 D40 -2.82812 0.00005 0.02152 0.00625 0.02777 -2.80035 D41 3.12476 -0.00006 -0.00372 -0.00094 -0.00466 3.12010 D42 0.01819 -0.00008 -0.00347 -0.00047 -0.00394 0.01425 D43 3.12813 0.00009 0.01792 0.00009 0.01800 -3.13705 D44 -1.01585 0.00011 0.01797 0.00018 0.01816 -0.99770 D45 1.11261 0.00010 0.01792 0.00028 0.01819 1.13080 Item Value Threshold Converged? Maximum Force 0.000534 0.002500 YES RMS Force 0.000089 0.001667 YES Maximum Displacement 0.062984 0.010000 NO RMS Displacement 0.013059 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564651 0.000000 3 C 1.518620 3.128981 0.000000 4 C 3.901781 1.508340 4.476007 0.000000 5 C 2.471439 2.501761 3.855845 3.018167 0.000000 6 C 1.546297 1.545001 2.549054 2.524604 1.546344 7 O 2.373654 4.398063 1.350182 5.670381 4.684578 8 O 4.930561 2.373553 5.399015 1.344058 4.122488 9 O 3.199835 3.635020 4.508089 3.915401 1.346587 10 O 2.360735 2.450972 2.825238 2.941622 2.457661 11 O 2.436754 3.045358 1.212753 4.329204 4.506217 12 O 4.356887 2.427880 4.991602 1.220613 3.094398 13 O 3.152175 2.840586 4.573685 3.288245 1.212959 14 H 1.092139 3.492481 2.140141 4.678821 2.626552 15 H 1.095591 2.753595 2.133703 4.178715 2.723423 16 H 2.835131 1.092948 3.549433 2.128368 2.709239 17 H 2.768519 1.094748 2.754724 2.132495 3.452150 18 H 3.205829 4.915454 1.874221 6.154285 5.534250 19 H 5.725005 3.204664 6.214634 1.874087 4.661934 20 H 3.956217 4.306275 5.354301 4.476855 1.866277 21 H 3.210437 2.564083 3.720472 2.505258 2.632062 6 7 8 9 10 6 C 0.000000 7 O 3.544078 0.000000 8 O 3.713904 6.677485 0.000000 9 O 2.414425 5.036324 5.120795 0.000000 10 O 1.408888 3.495899 4.247085 2.653653 0.000000 11 O 3.060572 2.248224 5.026428 5.325637 3.335255 12 O 2.831100 6.022018 2.245550 3.584220 2.774731 13 O 2.438462 5.505415 4.078608 2.253018 3.577045 14 H 2.161028 2.383639 5.808204 2.919949 2.637213 15 H 2.173477 3.033167 5.001112 3.684689 3.313722 16 H 2.190066 4.851274 2.530909 4.018381 3.390551 17 H 2.163223 4.052944 2.740798 4.496029 2.721312 18 H 4.269547 0.976694 7.076955 5.923950 4.113796 19 H 4.389346 7.449890 0.976782 5.498657 4.734081 20 H 3.239635 5.877418 5.565437 0.976608 3.614478 21 H 1.922977 4.450943 3.821257 2.738477 0.976847 11 12 13 14 15 11 O 0.000000 12 O 5.010569 0.000000 13 O 5.109868 3.588676 0.000000 14 H 3.277362 4.921995 3.415020 0.000000 15 H 2.801544 4.835798 2.972650 1.776475 0.000000 16 H 3.452033 3.185141 2.582711 3.783399 2.580601 17 H 2.290477 3.041711 3.876369 3.790071 3.027364 18 H 2.276341 6.543223 6.346898 3.347554 3.797244 19 H 5.864454 2.275342 4.637707 6.534431 5.869989 20 H 6.178162 4.134524 2.278888 3.630454 4.254157 21 H 4.061120 1.997296 3.676028 3.518832 4.053562 16 17 18 19 20 16 H 0.000000 17 H 1.764287 0.000000 18 H 5.396824 4.371640 0.000000 19 H 3.450411 3.585580 7.847255 0.000000 20 H 4.517083 5.256489 6.793840 5.883100 0.000000 21 H 3.558724 2.953899 5.015283 4.133493 3.613508 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505275 0.528835 -0.592906 2 6 0 -0.614364 -0.912563 -0.509602 3 6 0 2.478482 -0.564313 -0.187807 4 6 0 -1.948979 -1.121306 0.161455 5 6 0 -0.718859 1.583106 -0.369858 6 6 0 0.105915 0.340074 0.037327 7 8 0 3.616810 -0.049522 0.324241 8 8 0 -2.711220 -2.024320 -0.478893 9 8 0 -0.682849 2.562970 0.553109 10 8 0 0.314895 0.265173 1.428614 11 8 0 2.305702 -1.756943 -0.324003 12 8 0 -2.321959 -0.562173 1.180353 13 8 0 -1.306088 1.685557 -1.426237 14 1 0 1.904638 1.495467 -0.278426 15 1 0 1.418566 0.525419 -1.685055 16 1 0 -0.771561 -0.836021 -1.588474 17 1 0 0.015468 -1.789804 -0.330065 18 1 0 4.185553 -0.812202 0.545106 19 1 0 -3.537152 -2.108278 0.035780 20 1 0 -1.214348 3.294801 0.184741 21 1 0 -0.568311 0.141679 1.827270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0610656 0.5955769 0.4644792 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.8673886858 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.052077024 A.U. after 12 cycles Convg = 0.2694D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000299771 RMS 0.000074113 Step number 26 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.18D+00 RLast= 8.47D-02 DXMaxT set to 5.85D-01 Eigenvalues --- 0.00085 0.00190 0.00425 0.00539 0.01021 Eigenvalues --- 0.02040 0.03132 0.03670 0.03914 0.03974 Eigenvalues --- 0.03988 0.04241 0.04660 0.04875 0.05449 Eigenvalues --- 0.05646 0.05865 0.07441 0.08111 0.09563 Eigenvalues --- 0.09750 0.13058 0.13223 0.16031 0.16045 Eigenvalues --- 0.16584 0.17053 0.18410 0.18816 0.21409 Eigenvalues --- 0.23905 0.24639 0.25066 0.25580 0.26431 Eigenvalues --- 0.27125 0.29189 0.33262 0.34193 0.34363 Eigenvalues --- 0.34383 0.34533 0.36191 0.37052 0.39398 Eigenvalues --- 0.42855 0.49148 0.51689 0.53513 0.69693 Eigenvalues --- 0.76589 0.76708 0.90310 0.93122 0.94318 Eigenvalues --- 0.94899 1.032781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.314 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.13242 0.31873 -0.36297 -0.02526 -0.13457 DIIS coeff's: 0.02500 0.08339 0.03191 -0.03393 -0.01299 DIIS coeff's: 0.00842 -0.02920 -0.00094 Cosine: 0.940 > 0.500 Length: 0.907 GDIIS step was calculated using 13 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00715540 RMS(Int)= 0.00005228 Iteration 2 RMS(Cart)= 0.00006499 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86978 -0.00006 0.00020 -0.00017 0.00003 2.86981 R2 2.92208 0.00004 0.00032 -0.00028 0.00004 2.92211 R3 2.06384 -0.00000 -0.00005 -0.00003 -0.00007 2.06377 R4 2.07037 0.00001 0.00002 0.00007 0.00008 2.07045 R5 2.85035 -0.00005 -0.00010 0.00001 -0.00008 2.85027 R6 2.91963 -0.00001 -0.00086 0.00004 -0.00082 2.91881 R7 2.06537 -0.00001 -0.00001 -0.00006 -0.00007 2.06530 R8 2.06877 0.00004 -0.00005 0.00012 0.00007 2.06885 R9 2.55147 0.00008 0.00002 -0.00007 -0.00004 2.55143 R10 2.29177 -0.00005 -0.00006 -0.00000 -0.00006 2.29171 R11 2.53990 0.00030 -0.00019 0.00024 0.00005 2.53995 R12 2.30663 -0.00018 -0.00003 -0.00008 -0.00012 2.30651 R13 2.92217 0.00012 0.00000 0.00034 0.00034 2.92251 R14 2.54468 -0.00028 0.00050 -0.00055 -0.00004 2.54464 R15 2.29216 -0.00001 -0.00028 0.00018 -0.00010 2.29206 R16 2.66241 0.00019 0.00026 0.00029 0.00055 2.66296 R17 1.84568 -0.00017 -0.00000 -0.00018 -0.00019 1.84550 R18 1.84585 -0.00019 0.00003 -0.00025 -0.00022 1.84563 R19 1.84552 -0.00015 -0.00003 -0.00018 -0.00021 1.84531 R20 1.84597 0.00003 -0.00017 0.00016 -0.00001 1.84596 A1 1.96423 0.00001 -0.00038 0.00006 -0.00033 1.96389 A2 1.90282 0.00001 0.00018 0.00010 0.00027 1.90309 A3 1.89061 -0.00001 -0.00029 0.00001 -0.00028 1.89033 A4 1.89822 -0.00001 0.00007 -0.00020 -0.00014 1.89808 A5 1.91165 0.00001 0.00030 -0.00019 0.00012 1.91177 A6 1.89520 0.00001 0.00017 0.00022 0.00039 1.89559 A7 1.94681 0.00014 -0.00072 0.00026 -0.00046 1.94635 A8 1.89821 -0.00004 -0.00026 0.00008 -0.00018 1.89803 A9 1.90202 -0.00005 0.00015 -0.00000 0.00014 1.90216 A10 1.93876 -0.00006 0.00024 0.00004 0.00028 1.93904 A11 1.90013 0.00000 0.00044 0.00003 0.00046 1.90059 A12 1.87628 0.00001 0.00020 -0.00044 -0.00023 1.87605 A13 1.94659 -0.00001 -0.00009 0.00003 -0.00007 1.94652 A14 2.19768 0.00002 0.00001 -0.00009 -0.00009 2.19760 A15 2.13845 -0.00001 0.00010 0.00007 0.00017 2.13862 A16 1.96364 0.00001 -0.00022 0.00031 0.00009 1.96373 A17 2.18751 0.00005 0.00006 -0.00007 -0.00001 2.18749 A18 2.13195 -0.00005 0.00017 -0.00026 -0.00009 2.13186 A19 1.97163 -0.00004 -0.00101 0.00000 -0.00100 1.97063 A20 2.15969 0.00007 0.00116 -0.00005 0.00110 2.16080 A21 2.15127 -0.00003 -0.00019 0.00010 -0.00009 2.15118 A22 1.95691 -0.00008 0.00024 0.00006 0.00030 1.95721 A23 1.85171 -0.00002 0.00036 -0.00012 0.00024 1.85195 A24 1.84911 0.00007 -0.00000 0.00014 0.00014 1.84926 A25 1.88585 0.00007 0.00013 0.00046 0.00059 1.88644 A26 1.95587 0.00000 -0.00019 -0.00028 -0.00048 1.95539 A27 1.96263 -0.00005 -0.00051 -0.00027 -0.00078 1.96185 A28 1.85352 -0.00002 0.00005 -0.00013 -0.00007 1.85345 A29 1.86111 -0.00003 0.00023 -0.00026 -0.00004 1.86107 A30 1.84647 0.00004 0.00037 -0.00033 0.00005 1.84652 A31 1.85003 0.00026 0.00009 0.00068 0.00076 1.85079 D1 -2.21250 0.00000 0.00087 -0.00033 0.00054 -2.21196 D2 0.96145 -0.00002 0.00072 -0.00070 0.00002 0.96147 D3 -0.10485 -0.00000 0.00080 -0.00047 0.00034 -0.10452 D4 3.06910 -0.00002 0.00065 -0.00084 -0.00019 3.06892 D5 1.95451 0.00000 0.00094 -0.00014 0.00080 1.95530 D6 -1.15473 -0.00002 0.00078 -0.00051 0.00028 -1.15445 D7 -1.16876 0.00001 -0.00017 -0.00029 -0.00046 -1.16922 D8 3.05950 -0.00001 -0.00068 -0.00080 -0.00148 3.05802 D9 0.96993 0.00002 -0.00027 -0.00050 -0.00077 0.96916 D10 3.00413 0.00001 -0.00018 -0.00031 -0.00049 3.00364 D11 0.94921 -0.00002 -0.00069 -0.00082 -0.00151 0.94770 D12 -1.14036 0.00001 -0.00027 -0.00053 -0.00081 -1.14117 D13 0.93536 0.00001 -0.00059 -0.00036 -0.00095 0.93441 D14 -1.11956 -0.00002 -0.00110 -0.00087 -0.00197 -1.12154 D15 3.07405 0.00001 -0.00069 -0.00058 -0.00127 3.07279 D16 2.91434 -0.00001 -0.00095 0.00066 -0.00029 2.91405 D17 -0.24126 -0.00003 -0.00090 -0.00005 -0.00096 -0.24222 D18 0.77011 0.00001 -0.00059 0.00037 -0.00022 0.76989 D19 -2.38549 -0.00002 -0.00055 -0.00034 -0.00089 -2.38637 D20 -1.27046 0.00004 -0.00077 0.00085 0.00008 -1.27038 D21 1.85713 0.00002 -0.00073 0.00014 -0.00059 1.85655 D22 3.09385 0.00004 0.00385 0.00014 0.00398 3.09784 D23 -1.15485 0.00001 0.00450 0.00031 0.00481 -1.15004 D24 1.01696 0.00000 0.00382 0.00011 0.00393 1.02088 D25 -1.06845 0.00004 0.00317 0.00046 0.00363 -1.06482 D26 0.96603 0.00001 0.00383 0.00063 0.00446 0.97049 D27 3.13784 0.00000 0.00314 0.00043 0.00357 3.14141 D28 0.99435 0.00002 0.00384 -0.00004 0.00380 0.99815 D29 3.02883 -0.00001 0.00450 0.00013 0.00463 3.03346 D30 -1.08254 -0.00002 0.00381 -0.00007 0.00374 -1.07880 D31 -3.12868 -0.00002 -0.00099 -0.00013 -0.00112 -3.12980 D32 -0.01817 -0.00000 -0.00084 0.00022 -0.00062 -0.01879 D33 3.11752 -0.00002 0.00087 -0.00074 0.00013 3.11765 D34 -0.01058 0.00000 0.00083 -0.00006 0.00077 -0.00981 D35 -1.63658 -0.00002 0.01717 0.00200 0.01917 -1.61741 D36 2.54494 0.00005 0.01662 0.00176 0.01838 2.56332 D37 0.37718 0.00003 0.01712 0.00197 0.01909 0.39627 D38 1.46907 -0.00000 0.01602 0.00346 0.01948 1.48855 D39 -0.63260 0.00007 0.01546 0.00322 0.01868 -0.61391 D40 -2.80035 0.00004 0.01597 0.00343 0.01939 -2.78096 D41 3.12010 0.00000 -0.00167 0.00054 -0.00113 3.11897 D42 0.01425 -0.00002 -0.00055 -0.00091 -0.00146 0.01279 D43 -3.13705 -0.00006 -0.00561 0.00032 -0.00529 3.14085 D44 -0.99770 -0.00011 -0.00543 0.00032 -0.00511 -1.00281 D45 1.13080 -0.00005 -0.00578 0.00052 -0.00526 1.12554 Item Value Threshold Converged? Maximum Force 0.000300 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.044831 0.010000 NO RMS Displacement 0.007153 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564567 0.000000 3 C 1.518636 3.128990 0.000000 4 C 3.901462 1.508296 4.477403 0.000000 5 C 2.471822 2.502097 3.855963 3.015038 0.000000 6 C 1.546316 1.544570 2.548798 2.523810 1.546526 7 O 2.373595 4.397846 1.350159 5.671530 4.684118 8 O 4.930224 2.373609 5.400317 1.344083 4.120296 9 O 3.188405 3.639750 4.497912 3.925819 1.346565 10 O 2.361100 2.450448 2.824747 2.942417 2.457414 11 O 2.436690 3.045373 1.212723 4.331458 4.506423 12 O 4.356621 2.427779 4.993582 1.220552 3.089183 13 O 3.162486 2.836693 4.582272 3.271224 1.212906 14 H 1.092100 3.492148 2.140325 4.677881 2.626097 15 H 1.095635 2.753394 2.133541 4.177470 2.724931 16 H 2.833674 1.092909 3.547194 2.128168 2.711912 17 H 2.770607 1.094787 2.756857 2.132586 3.452881 18 H 3.205675 4.915020 1.874079 6.155711 5.533527 19 H 5.724494 3.204572 6.216361 1.874000 4.658326 20 H 3.947576 4.310430 5.346246 4.484407 1.866208 21 H 3.211048 2.566417 3.721687 2.509051 2.629825 6 7 8 9 10 6 C 0.000000 7 O 3.543597 0.000000 8 O 3.713238 6.678654 0.000000 9 O 2.413765 5.022092 5.132038 0.000000 10 O 1.409177 3.495050 4.247564 2.656140 0.000000 11 O 3.060129 2.248279 5.028637 5.319130 3.334265 12 O 2.830296 6.023774 2.245465 3.597117 2.776513 13 O 2.439287 5.515250 4.061957 2.252896 3.574816 14 H 2.160914 2.383823 5.807297 2.902423 2.637799 15 H 2.173613 3.033285 4.999778 3.673697 3.314140 16 H 2.189860 4.849121 2.530717 4.023053 3.390321 17 H 2.163213 4.054570 2.740957 4.498766 2.719397 18 H 4.268676 0.976595 7.078523 5.910653 4.112051 19 H 4.388447 7.451528 0.976665 5.511583 4.734892 20 H 3.239166 5.865618 5.574607 0.976497 3.615719 21 H 1.923750 4.450871 3.824915 2.745105 0.976841 11 12 13 14 15 11 O 0.000000 12 O 5.013563 0.000000 13 O 5.116135 3.566971 0.000000 14 H 3.277442 4.920926 3.426405 0.000000 15 H 2.801156 4.834455 2.987481 1.776730 0.000000 16 H 3.449324 3.185095 2.584353 3.782185 2.578760 17 H 2.292572 3.041551 3.875559 3.791678 3.029959 18 H 2.276377 6.545360 6.355835 3.347612 3.797414 19 H 5.867407 2.275179 4.616578 6.533183 5.868240 20 H 6.173091 4.142699 2.278753 3.616735 4.245880 21 H 4.063141 2.001372 3.667358 3.518141 4.054448 16 17 18 19 20 16 H 0.000000 17 H 1.764138 0.000000 18 H 5.394362 4.372880 0.000000 19 H 3.450080 3.585657 7.849530 0.000000 20 H 4.522467 5.259172 6.782638 5.893163 0.000000 21 H 3.561434 2.954909 5.014907 4.137220 3.616609 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504831 0.525825 -0.595704 2 6 0 -0.615212 -0.914483 -0.506641 3 6 0 2.478198 -0.566822 -0.189586 4 6 0 -1.951132 -1.117802 0.163386 5 6 0 -0.718651 1.581715 -0.369582 6 6 0 0.106339 0.338367 0.036890 7 8 0 3.617001 -0.051298 0.320601 8 8 0 -2.714754 -2.021249 -0.474756 9 8 0 -0.660696 2.570410 0.542755 10 8 0 0.317249 0.265074 1.428265 11 8 0 2.304785 -1.759622 -0.323199 12 8 0 -2.323828 -0.554799 1.180181 13 8 0 -1.323989 1.677238 -1.416281 14 1 0 1.904542 1.493048 -0.283624 15 1 0 1.416758 0.519810 -1.687777 16 1 0 -0.771008 -0.841554 -1.585927 17 1 0 0.012450 -1.792562 -0.323407 18 1 0 4.185318 -0.813664 0.543204 19 1 0 -3.541448 -2.101328 0.039090 20 1 0 -1.193334 3.302095 0.176039 21 1 0 -0.565657 0.147319 1.829299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0629748 0.5955764 0.4642067 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.9490104498 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.052081947 A.U. after 10 cycles Convg = 0.9842D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000293031 RMS 0.000044429 Step number 27 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 4.93D-02 DXMaxT set to 5.85D-01 Eigenvalues --- 0.00075 0.00195 0.00417 0.00564 0.01013 Eigenvalues --- 0.02007 0.03190 0.03609 0.03920 0.03979 Eigenvalues --- 0.03990 0.04246 0.04718 0.04910 0.05454 Eigenvalues --- 0.05607 0.05847 0.07449 0.08063 0.09512 Eigenvalues --- 0.09614 0.13052 0.13188 0.16000 0.16064 Eigenvalues --- 0.16566 0.17065 0.18395 0.18989 0.21379 Eigenvalues --- 0.23886 0.24616 0.25065 0.25538 0.26448 Eigenvalues --- 0.27045 0.28635 0.33366 0.34194 0.34337 Eigenvalues --- 0.34378 0.34474 0.36246 0.36400 0.39406 Eigenvalues --- 0.42845 0.49207 0.51756 0.53049 0.67746 Eigenvalues --- 0.76580 0.76675 0.85383 0.93026 0.94240 Eigenvalues --- 0.94672 1.027281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.491 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.17808 -0.18755 -0.02669 -0.04593 0.05526 DIIS coeff's: 0.08016 -0.05772 -0.00909 0.00994 -0.00816 DIIS coeff's: -0.00038 0.00285 0.00004 -0.01413 0.02333 Cosine: 0.522 > 0.500 Length: 3.079 GDIIS step was calculated using 15 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00420450 RMS(Int)= 0.00001736 Iteration 2 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86981 -0.00002 -0.00007 -0.00003 -0.00010 2.86970 R2 2.92211 0.00003 0.00015 -0.00007 0.00008 2.92220 R3 2.06377 -0.00000 0.00004 -0.00000 0.00004 2.06381 R4 2.07045 -0.00000 0.00005 -0.00000 0.00005 2.07050 R5 2.85027 -0.00003 -0.00004 0.00002 -0.00003 2.85024 R6 2.91881 -0.00000 -0.00027 0.00002 -0.00025 2.91856 R7 2.06530 0.00001 0.00006 0.00004 0.00010 2.06540 R8 2.06885 -0.00001 -0.00005 -0.00004 -0.00009 2.06875 R9 2.55143 0.00011 0.00033 0.00002 0.00035 2.55178 R10 2.29171 -0.00005 -0.00011 -0.00001 -0.00012 2.29160 R11 2.53995 0.00029 0.00041 0.00019 0.00061 2.54056 R12 2.30651 -0.00010 -0.00023 -0.00005 -0.00028 2.30622 R13 2.92251 0.00005 -0.00006 0.00008 0.00002 2.92253 R14 2.54464 -0.00017 0.00033 -0.00025 0.00009 2.54472 R15 2.29206 -0.00002 -0.00016 0.00002 -0.00015 2.29191 R16 2.66296 0.00007 0.00022 0.00012 0.00035 2.66331 R17 1.84550 -0.00007 -0.00013 -0.00001 -0.00014 1.84536 R18 1.84563 -0.00010 -0.00014 -0.00003 -0.00018 1.84545 R19 1.84531 -0.00006 -0.00015 0.00002 -0.00014 1.84518 R20 1.84596 -0.00003 -0.00009 -0.00016 -0.00025 1.84571 A1 1.96389 0.00004 0.00070 0.00004 0.00075 1.96464 A2 1.90309 -0.00001 -0.00030 0.00002 -0.00027 1.90282 A3 1.89033 -0.00002 -0.00020 0.00001 -0.00018 1.89016 A4 1.89808 -0.00001 -0.00007 0.00003 -0.00005 1.89803 A5 1.91177 -0.00001 0.00014 -0.00004 0.00011 1.91188 A6 1.89559 0.00000 -0.00034 -0.00006 -0.00040 1.89520 A7 1.94635 -0.00002 -0.00017 0.00007 -0.00010 1.94624 A8 1.89803 0.00002 -0.00006 0.00002 -0.00004 1.89800 A9 1.90216 -0.00000 0.00009 0.00003 0.00012 1.90228 A10 1.93904 0.00000 0.00007 0.00001 0.00008 1.93912 A11 1.90059 -0.00000 0.00016 -0.00022 -0.00006 1.90053 A12 1.87605 0.00000 -0.00008 0.00008 0.00000 1.87605 A13 1.94652 0.00000 -0.00040 0.00001 -0.00038 1.94613 A14 2.19760 0.00003 0.00048 0.00005 0.00053 2.19813 A15 2.13862 -0.00003 -0.00008 -0.00007 -0.00015 2.13847 A16 1.96373 0.00002 -0.00020 0.00004 -0.00016 1.96358 A17 2.18749 -0.00004 0.00006 -0.00000 0.00006 2.18755 A18 2.13186 0.00002 0.00013 -0.00004 0.00010 2.13196 A19 1.97063 0.00000 -0.00037 0.00002 -0.00035 1.97028 A20 2.16080 0.00003 0.00031 0.00007 0.00039 2.16119 A21 2.15118 -0.00003 0.00002 -0.00009 -0.00006 2.15111 A22 1.95721 -0.00000 0.00017 0.00007 0.00024 1.95744 A23 1.85195 0.00001 -0.00024 0.00023 -0.00001 1.85194 A24 1.84926 0.00002 0.00076 -0.00021 0.00055 1.84980 A25 1.88644 0.00001 0.00013 0.00003 0.00016 1.88660 A26 1.95539 -0.00001 -0.00072 0.00009 -0.00063 1.95476 A27 1.96185 -0.00003 -0.00007 -0.00020 -0.00027 1.96158 A28 1.85345 0.00001 0.00005 -0.00007 -0.00002 1.85343 A29 1.86107 -0.00003 -0.00002 -0.00029 -0.00031 1.86076 A30 1.84652 0.00006 0.00038 0.00021 0.00060 1.84711 A31 1.85079 0.00004 0.00065 -0.00011 0.00055 1.85134 D1 -2.21196 -0.00001 -0.00688 -0.00039 -0.00727 -2.21923 D2 0.96147 -0.00001 -0.00686 -0.00039 -0.00726 0.95421 D3 -0.10452 0.00000 -0.00673 -0.00031 -0.00704 -0.11155 D4 3.06892 0.00000 -0.00671 -0.00032 -0.00702 3.06189 D5 1.95530 -0.00001 -0.00739 -0.00037 -0.00776 1.94754 D6 -1.15445 -0.00001 -0.00737 -0.00037 -0.00775 -1.16220 D7 -1.16922 0.00001 0.00152 -0.00004 0.00148 -1.16774 D8 3.05802 -0.00001 0.00141 -0.00025 0.00117 3.05919 D9 0.96916 0.00001 0.00124 -0.00003 0.00121 0.97037 D10 3.00364 0.00000 0.00149 -0.00011 0.00138 3.00502 D11 0.94770 -0.00001 0.00138 -0.00032 0.00106 0.94876 D12 -1.14117 0.00000 0.00121 -0.00010 0.00111 -1.14006 D13 0.93441 0.00001 0.00186 -0.00003 0.00183 0.93624 D14 -1.12154 -0.00001 0.00176 -0.00024 0.00151 -1.12003 D15 3.07279 0.00001 0.00158 -0.00002 0.00155 3.07434 D16 2.91405 0.00001 0.00565 0.00004 0.00568 2.91973 D17 -0.24222 -0.00000 0.00585 0.00000 0.00585 -0.23636 D18 0.76989 0.00000 0.00571 -0.00004 0.00567 0.77556 D19 -2.38637 -0.00001 0.00592 -0.00008 0.00584 -2.38053 D20 -1.27038 -0.00001 0.00579 -0.00017 0.00562 -1.26475 D21 1.85655 -0.00002 0.00599 -0.00020 0.00579 1.86234 D22 3.09784 -0.00002 0.00137 -0.00036 0.00101 3.09885 D23 -1.15004 -0.00000 0.00126 -0.00002 0.00123 -1.14881 D24 1.02088 -0.00003 0.00078 -0.00020 0.00058 1.02147 D25 -1.06482 -0.00000 0.00123 -0.00028 0.00095 -1.06387 D26 0.97049 0.00001 0.00111 0.00006 0.00117 0.97166 D27 3.14141 -0.00002 0.00064 -0.00011 0.00052 -3.14125 D28 0.99815 -0.00000 0.00127 -0.00030 0.00097 0.99912 D29 3.03346 0.00001 0.00115 0.00004 0.00119 3.03465 D30 -1.07880 -0.00002 0.00068 -0.00014 0.00054 -1.07826 D31 -3.12980 0.00000 0.00012 0.00020 0.00031 -3.12948 D32 -0.01879 0.00001 0.00011 0.00020 0.00031 -0.01847 D33 3.11765 -0.00001 0.00050 -0.00018 0.00032 3.11797 D34 -0.00981 -0.00000 0.00030 -0.00015 0.00016 -0.00965 D35 -1.61741 0.00002 0.00031 0.00084 0.00114 -1.61626 D36 2.56332 0.00001 0.00017 0.00061 0.00079 2.56411 D37 0.39627 0.00003 0.00104 0.00062 0.00166 0.39792 D38 1.48855 -0.00001 -0.00042 0.00082 0.00040 1.48895 D39 -0.61391 -0.00001 -0.00056 0.00060 0.00004 -0.61387 D40 -2.78096 0.00001 0.00031 0.00061 0.00091 -2.78005 D41 3.11897 0.00000 -0.00001 0.00042 0.00041 3.11939 D42 0.01279 0.00002 0.00071 0.00043 0.00114 0.01393 D43 3.14085 -0.00001 -0.01338 0.00002 -0.01336 3.12749 D44 -1.00281 -0.00001 -0.01311 0.00002 -0.01308 -1.01589 D45 1.12554 -0.00002 -0.01351 -0.00003 -0.01354 1.11201 Item Value Threshold Converged? Maximum Force 0.000293 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.017437 0.010000 NO RMS Displacement 0.004202 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564697 0.000000 3 C 1.518581 3.129088 0.000000 4 C 3.901495 1.508281 4.478272 0.000000 5 C 2.471859 2.502147 3.856368 3.014225 0.000000 6 C 1.546360 1.544438 2.549425 2.523600 1.546539 7 O 2.373387 4.399863 1.350344 5.675681 4.686554 8 O 4.930785 2.373732 5.399358 1.344405 4.123030 9 O 3.187543 3.639835 4.497896 3.925667 1.346610 10 O 2.361764 2.449967 2.826960 2.941910 2.457354 11 O 2.436911 3.043800 1.212660 4.329924 4.505529 12 O 4.356223 2.427673 4.996460 1.220402 3.084328 13 O 3.162906 2.837188 4.582612 3.270266 1.212829 14 H 1.092119 3.492274 2.140091 4.677740 2.626600 15 H 1.095662 2.754515 2.133383 4.178014 2.724303 16 H 2.833504 1.092961 3.546032 2.128168 2.712618 17 H 2.771137 1.094737 2.757302 2.132624 3.452893 18 H 3.205461 4.916865 1.874170 6.159937 5.535681 19 H 5.724713 3.204474 6.215918 1.874000 4.659805 20 H 3.947293 4.310898 5.346500 4.484135 1.866600 21 H 3.211628 2.572024 3.727571 2.514872 2.623879 6 7 8 9 10 6 C 0.000000 7 O 3.546957 0.000000 8 O 3.713871 6.680149 0.000000 9 O 2.413536 5.025155 5.135152 0.000000 10 O 1.409361 3.503081 4.246257 2.655883 0.000000 11 O 3.058671 2.248299 5.024669 5.317320 3.332208 12 O 2.829374 6.031451 2.245683 3.593304 2.777434 13 O 2.439482 5.516184 4.066167 2.252830 3.574755 14 H 2.160929 2.383519 5.808249 2.901495 2.637943 15 H 2.173751 3.029916 5.001940 3.671973 3.314813 16 H 2.189842 4.848251 2.532704 4.023789 3.390109 17 H 2.163015 4.056786 2.738564 4.498459 2.718446 18 H 4.271623 0.976522 7.079281 5.913391 4.119405 19 H 4.388641 7.454223 0.976571 5.513782 4.733536 20 H 3.239230 5.868220 5.578745 0.976425 3.615306 21 H 1.924193 4.460952 3.830595 2.734996 0.976709 11 12 13 14 15 11 O 0.000000 12 O 5.014151 0.000000 13 O 5.116217 3.560576 0.000000 14 H 3.277207 4.919753 3.427458 0.000000 15 H 2.803914 4.833382 2.987365 1.776514 0.000000 16 H 3.447925 3.183690 2.585817 3.782547 2.579511 17 H 2.291060 3.043379 3.876262 3.791827 3.032238 18 H 2.276337 6.553938 6.356660 3.347158 3.794754 19 H 5.863928 2.275194 4.618925 6.533601 5.869674 20 H 6.171961 4.137299 2.279244 3.616557 4.244740 21 H 4.067906 2.006499 3.662663 3.514944 4.055300 16 17 18 19 20 16 H 0.000000 17 H 1.764142 0.000000 18 H 5.393253 4.374982 0.000000 19 H 3.451225 3.583939 7.851808 0.000000 20 H 4.523938 5.259305 6.784989 5.896001 0.000000 21 H 3.565714 2.962888 5.026374 4.142195 3.605957 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505284 0.525688 -0.593453 2 6 0 -0.614712 -0.915015 -0.505911 3 6 0 2.478689 -0.567117 -0.188052 4 6 0 -1.951865 -1.117218 0.161955 5 6 0 -0.718644 1.581271 -0.369905 6 6 0 0.106090 0.338092 0.037650 7 8 0 3.620699 -0.051162 0.314971 8 8 0 -2.711904 -2.026455 -0.472910 9 8 0 -0.660422 2.570410 0.542000 10 8 0 0.314747 0.264983 1.429561 11 8 0 2.303260 -1.760139 -0.316380 12 8 0 -2.328462 -0.548864 1.174145 13 8 0 -1.323277 1.676824 -1.416921 14 1 0 1.904923 1.492568 -0.280153 15 1 0 1.418323 0.521072 -1.685648 16 1 0 -0.768620 -0.843167 -1.585594 17 1 0 0.012440 -1.792979 -0.320683 18 1 0 4.189108 -0.813408 0.537429 19 1 0 -3.539713 -2.104917 0.039210 20 1 0 -1.192975 3.302213 0.175588 21 1 0 -0.569656 0.159615 1.830421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0632670 0.5955221 0.4639126 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.9214837442 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -760.052080186 A.U. after 9 cycles Convg = 0.9150D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000177977 RMS 0.000046868 Step number 28 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.67D-01 RLast= 3.31D-02 DXMaxT set to 2.92D-01 Eigenvalues --- 0.00079 0.00202 0.00414 0.00549 0.00996 Eigenvalues --- 0.02029 0.03227 0.03604 0.03925 0.03975 Eigenvalues --- 0.03993 0.04253 0.04728 0.04917 0.05453 Eigenvalues --- 0.05581 0.05834 0.07450 0.08084 0.09461 Eigenvalues --- 0.09617 0.13054 0.13161 0.16041 0.16125 Eigenvalues --- 0.16589 0.17049 0.18457 0.18988 0.21320 Eigenvalues --- 0.23964 0.24604 0.25065 0.25485 0.26558 Eigenvalues --- 0.26906 0.28430 0.33368 0.34192 0.34290 Eigenvalues --- 0.34376 0.34498 0.35896 0.36309 0.39301 Eigenvalues --- 0.42769 0.49252 0.51549 0.53043 0.65553 Eigenvalues --- 0.76483 0.76622 0.80619 0.92909 0.94228 Eigenvalues --- 0.94678 1.025551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.430 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.18735 -0.11990 -0.08946 -0.05151 0.04396 DIIS coeff's: -0.09357 0.15073 0.00192 -0.02738 -0.01122 DIIS coeff's: 0.01616 -0.01050 0.02664 -0.01135 -0.01189 Cosine: 0.961 > 0.500 Length: 1.339 GDIIS step was calculated using 15 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00436308 RMS(Int)= 0.00002212 Iteration 2 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86970 0.00003 0.00001 0.00000 0.00001 2.86971 R2 2.92220 -0.00006 -0.00009 -0.00004 -0.00013 2.92207 R3 2.06381 -0.00001 -0.00007 0.00001 -0.00006 2.06374 R4 2.07050 0.00000 -0.00004 0.00000 -0.00004 2.07047 R5 2.85024 -0.00003 -0.00011 -0.00002 -0.00013 2.85011 R6 2.91856 -0.00002 0.00019 0.00005 0.00024 2.91881 R7 2.06540 0.00001 -0.00006 -0.00000 -0.00007 2.06533 R8 2.06875 -0.00001 0.00014 -0.00001 0.00013 2.06888 R9 2.55178 0.00003 -0.00010 0.00002 -0.00008 2.55170 R10 2.29160 -0.00002 0.00006 -0.00000 0.00005 2.29165 R11 2.54056 0.00012 0.00004 0.00005 0.00010 2.54066 R12 2.30622 0.00002 0.00013 0.00001 0.00014 2.30636 R13 2.92253 0.00001 0.00033 0.00001 0.00034 2.92288 R14 2.54472 -0.00013 -0.00053 -0.00006 -0.00059 2.54414 R15 2.29191 0.00002 0.00019 0.00001 0.00020 2.29211 R16 2.66331 -0.00005 -0.00037 0.00006 -0.00031 2.66299 R17 1.84536 -0.00001 -0.00001 0.00002 0.00001 1.84537 R18 1.84545 -0.00002 -0.00003 0.00003 -0.00000 1.84545 R19 1.84518 -0.00001 0.00002 0.00002 0.00004 1.84522 R20 1.84571 -0.00003 0.00019 0.00003 0.00022 1.84594 A1 1.96464 0.00010 -0.00044 0.00005 -0.00039 1.96425 A2 1.90282 -0.00003 0.00022 -0.00001 0.00021 1.90303 A3 1.89016 -0.00002 0.00013 -0.00004 0.00009 1.89025 A4 1.89803 -0.00002 0.00002 0.00002 0.00003 1.89806 A5 1.91188 -0.00004 -0.00028 0.00005 -0.00023 1.91165 A6 1.89520 0.00002 0.00040 -0.00008 0.00032 1.89551 A7 1.94624 -0.00018 0.00038 0.00004 0.00042 1.94666 A8 1.89800 0.00004 0.00020 -0.00002 0.00018 1.89817 A9 1.90228 0.00006 -0.00032 -0.00011 -0.00042 1.90185 A10 1.93912 0.00008 0.00007 -0.00005 0.00002 1.93914 A11 1.90053 0.00003 -0.00004 0.00000 -0.00004 1.90049 A12 1.87605 -0.00002 -0.00032 0.00013 -0.00019 1.87586 A13 1.94613 -0.00000 0.00032 0.00001 0.00033 1.94646 A14 2.19813 0.00004 -0.00033 0.00002 -0.00031 2.19782 A15 2.13847 -0.00004 0.00002 -0.00004 -0.00003 2.13844 A16 1.96358 0.00001 0.00011 -0.00006 0.00005 1.96362 A17 2.18755 -0.00000 0.00004 0.00011 0.00015 2.18770 A18 2.13196 -0.00001 -0.00016 -0.00004 -0.00020 2.13176 A19 1.97028 0.00003 0.00045 -0.00003 0.00042 1.97070 A20 2.16119 -0.00004 -0.00043 -0.00003 -0.00046 2.16073 A21 2.15111 0.00001 -0.00000 0.00006 0.00006 2.15117 A22 1.95744 0.00011 -0.00012 0.00002 -0.00010 1.95734 A23 1.85194 -0.00001 0.00011 -0.00007 0.00004 1.85198 A24 1.84980 -0.00008 -0.00052 -0.00005 -0.00057 1.84923 A25 1.88660 -0.00006 -0.00026 0.00001 -0.00025 1.88636 A26 1.95476 -0.00002 0.00079 -0.00005 0.00073 1.95549 A27 1.96158 0.00006 -0.00003 0.00014 0.00011 1.96169 A28 1.85343 0.00000 0.00002 0.00003 0.00004 1.85347 A29 1.86076 -0.00000 0.00001 0.00004 0.00006 1.86082 A30 1.84711 -0.00003 -0.00022 -0.00004 -0.00026 1.84685 A31 1.85134 -0.00006 -0.00060 0.00005 -0.00055 1.85078 D1 -2.21923 -0.00002 0.00643 -0.00068 0.00575 -2.21348 D2 0.95421 0.00001 0.00648 -0.00053 0.00595 0.96016 D3 -0.11155 -0.00000 0.00630 -0.00062 0.00568 -0.10587 D4 3.06189 0.00002 0.00635 -0.00048 0.00588 3.06777 D5 1.94754 -0.00001 0.00697 -0.00074 0.00623 1.95377 D6 -1.16220 0.00001 0.00702 -0.00059 0.00642 -1.15577 D7 -1.16774 -0.00001 -0.00086 0.00031 -0.00055 -1.16828 D8 3.05919 0.00001 -0.00055 0.00033 -0.00022 3.05897 D9 0.97037 -0.00001 -0.00031 0.00023 -0.00008 0.97029 D10 3.00502 -0.00002 -0.00085 0.00027 -0.00058 3.00445 D11 0.94876 0.00000 -0.00054 0.00029 -0.00025 0.94851 D12 -1.14006 -0.00002 -0.00030 0.00019 -0.00011 -1.14017 D13 0.93624 0.00000 -0.00117 0.00033 -0.00085 0.93539 D14 -1.12003 0.00002 -0.00087 0.00034 -0.00052 -1.12055 D15 3.07434 -0.00000 -0.00063 0.00024 -0.00038 3.07396 D16 2.91973 0.00001 -0.00617 -0.00034 -0.00652 2.91321 D17 -0.23636 0.00002 -0.00654 -0.00033 -0.00688 -0.24324 D18 0.77556 0.00001 -0.00665 -0.00029 -0.00694 0.76862 D19 -2.38053 0.00002 -0.00702 -0.00028 -0.00730 -2.38783 D20 -1.26475 -0.00002 -0.00620 -0.00038 -0.00658 -1.27133 D21 1.86234 -0.00001 -0.00657 -0.00037 -0.00694 1.85540 D22 3.09885 -0.00001 -0.00250 -0.00018 -0.00268 3.09617 D23 -1.14881 0.00001 -0.00259 -0.00025 -0.00284 -1.15164 D24 1.02147 0.00003 -0.00228 -0.00010 -0.00238 1.01909 D25 -1.06387 -0.00003 -0.00193 -0.00021 -0.00214 -1.06602 D26 0.97166 -0.00001 -0.00202 -0.00028 -0.00230 0.96936 D27 -3.14125 0.00000 -0.00172 -0.00013 -0.00185 3.14008 D28 0.99912 0.00001 -0.00231 -0.00007 -0.00239 0.99673 D29 3.03465 0.00002 -0.00241 -0.00014 -0.00255 3.03210 D30 -1.07826 0.00004 -0.00210 0.00001 -0.00209 -1.08036 D31 -3.12948 0.00002 -0.00024 0.00021 -0.00003 -3.12951 D32 -0.01847 0.00000 -0.00030 0.00007 -0.00022 -0.01870 D33 3.11797 -0.00000 -0.00089 -0.00004 -0.00093 3.11704 D34 -0.00965 -0.00001 -0.00054 -0.00005 -0.00059 -0.01024 D35 -1.61626 0.00004 -0.00150 0.00048 -0.00102 -1.61728 D36 2.56411 -0.00005 -0.00129 0.00049 -0.00080 2.56331 D37 0.39792 -0.00002 -0.00207 0.00045 -0.00163 0.39630 D38 1.48895 0.00006 -0.00096 0.00046 -0.00051 1.48844 D39 -0.61387 -0.00004 -0.00075 0.00047 -0.00028 -0.61415 D40 -2.78005 -0.00001 -0.00154 0.00043 -0.00111 -2.78117 D41 3.11939 0.00001 -0.00069 0.00004 -0.00065 3.11874 D42 0.01393 -0.00000 -0.00122 0.00007 -0.00114 0.01279 D43 3.12749 0.00009 0.01507 0.00025 0.01531 -3.14039 D44 -1.01589 0.00017 0.01504 0.00021 0.01525 -1.00064 D45 1.11201 0.00012 0.01526 0.00029 0.01555 1.12755 Item Value Threshold Converged? Maximum Force 0.000178 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.022645 0.010000 NO RMS Displacement 0.004366 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564661 0.000000 3 C 1.518585 3.128905 0.000000 4 C 3.901575 1.508211 4.476831 0.000000 5 C 2.471988 2.502175 3.856314 3.016334 0.000000 6 C 1.546293 1.544565 2.549037 2.524010 1.546721 7 O 2.373622 4.398238 1.350303 5.671646 4.685141 8 O 4.930538 2.373753 5.400082 1.344457 4.121063 9 O 3.188373 3.639620 4.498469 3.926733 1.346300 10 O 2.361073 2.450544 2.825700 2.941885 2.457460 11 O 2.436752 3.045089 1.212689 4.330230 4.506549 12 O 4.356978 2.427764 4.992842 1.220474 3.092150 13 O 3.162591 2.836783 4.582226 3.273189 1.212932 14 H 1.092086 3.492235 2.140223 4.678095 2.626589 15 H 1.095643 2.753841 2.133440 4.178176 2.724467 16 H 2.834436 1.092926 3.547686 2.128211 2.711509 17 H 2.770017 1.094804 2.756056 2.132303 3.452903 18 H 3.205642 4.915339 1.874169 6.155568 5.534487 19 H 5.724659 3.204485 6.215654 1.874082 4.659638 20 H 3.947600 4.310508 5.346702 4.485930 1.866172 21 H 3.211007 2.565574 3.721943 2.507533 2.630727 6 7 8 9 10 6 C 0.000000 7 O 3.544480 0.000000 8 O 3.713565 6.678986 0.000000 9 O 2.413774 5.023664 5.132580 0.000000 10 O 1.409194 3.497044 4.247690 2.656123 0.000000 11 O 3.060158 2.248271 5.027881 5.319385 3.334959 12 O 2.830944 6.023917 2.245667 3.599864 2.775512 13 O 2.439443 5.515659 4.063061 2.252678 3.574900 14 H 2.160869 2.383776 5.807721 2.902653 2.637260 15 H 2.173511 3.032658 5.000569 3.672860 3.314111 16 H 2.189943 4.849807 2.530415 4.022416 3.390459 17 H 2.163148 4.054273 2.741218 4.498829 2.720111 18 H 4.269523 0.976527 7.078638 5.912259 4.114246 19 H 4.388685 7.451467 0.976568 5.512675 4.734505 20 H 3.239310 5.866938 5.575586 0.976448 3.615716 21 H 1.923751 4.452556 3.823995 2.746652 0.976827 11 12 13 14 15 11 O 0.000000 12 O 5.011777 0.000000 13 O 5.115916 3.570944 0.000000 14 H 3.277370 4.921510 3.427042 0.000000 15 H 2.801629 4.835499 2.986921 1.776675 0.000000 16 H 3.449780 3.185470 2.583703 3.782995 2.579977 17 H 2.291563 3.040948 3.875333 3.791077 3.029652 18 H 2.276330 6.545050 6.356102 3.347485 3.796814 19 H 5.865920 2.275140 4.618689 6.533530 5.869053 20 H 6.173304 4.146454 2.278803 3.617084 4.245043 21 H 4.062637 1.999531 3.668133 3.518196 4.054350 16 17 18 19 20 16 H 0.000000 17 H 1.764045 0.000000 18 H 5.394925 4.372581 0.000000 19 H 3.449875 3.585413 7.849107 0.000000 20 H 4.521929 5.259330 6.783979 5.895018 0.000000 21 H 3.560598 2.954554 5.016603 4.135879 3.618222 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505084 0.526291 -0.594402 2 6 0 -0.615532 -0.913462 -0.507319 3 6 0 2.477879 -0.567255 -0.189521 4 6 0 -1.950890 -1.118275 0.163182 5 6 0 -0.718397 1.582783 -0.369280 6 6 0 0.106149 0.338892 0.037170 7 8 0 3.617550 -0.052716 0.320105 8 8 0 -2.714992 -2.020722 -0.476585 9 8 0 -0.660749 2.570939 0.543272 10 8 0 0.316132 0.265131 1.428678 11 8 0 2.303787 -1.759866 -0.323626 12 8 0 -2.323043 -0.557726 1.181437 13 8 0 -1.322939 1.678923 -1.416414 14 1 0 1.905165 1.492891 -0.280918 15 1 0 1.417469 0.521814 -1.686527 16 1 0 -0.771798 -0.839577 -1.586490 17 1 0 0.012444 -1.791603 -0.325353 18 1 0 4.185564 -0.815514 0.541701 19 1 0 -3.540954 -2.102254 0.038027 20 1 0 -1.192739 3.303103 0.176704 21 1 0 -0.566861 0.145595 1.828959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0622765 0.5955978 0.4641624 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.8949457871 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -760.052082060 A.U. after 10 cycles Convg = 0.7522D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000054574 RMS 0.000012814 Step number 29 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 3.57D-02 DXMaxT set to 2.92D-01 Eigenvalues --- 0.00072 0.00203 0.00399 0.00586 0.00764 Eigenvalues --- 0.02013 0.03248 0.03478 0.03926 0.03938 Eigenvalues --- 0.03990 0.04277 0.04798 0.04847 0.05423 Eigenvalues --- 0.05652 0.05837 0.07364 0.08130 0.09496 Eigenvalues --- 0.09610 0.13057 0.13210 0.16037 0.16107 Eigenvalues --- 0.16619 0.17050 0.18425 0.19070 0.21378 Eigenvalues --- 0.23966 0.24611 0.24825 0.25235 0.25954 Eigenvalues --- 0.27202 0.28210 0.31839 0.34179 0.34305 Eigenvalues --- 0.34381 0.34596 0.35728 0.36384 0.39353 Eigenvalues --- 0.42593 0.48274 0.51681 0.52406 0.59299 Eigenvalues --- 0.74224 0.76599 0.76895 0.92721 0.94275 Eigenvalues --- 0.94727 1.026311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.09576 0.30345 -0.23958 -0.29965 0.22598 DIIS coeff's: 0.03704 -0.10641 -0.06444 0.03326 0.00979 DIIS coeff's: -0.01282 0.00059 -0.00227 0.01223 0.00492 DIIS coeff's: -0.00914 -0.00073 -0.00890 0.02022 0.00072 Cosine: 0.691 > 0.500 Length: 3.392 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00417202 RMS(Int)= 0.00001754 Iteration 2 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86971 -0.00001 -0.00008 0.00001 -0.00007 2.86964 R2 2.92207 0.00002 0.00001 0.00001 0.00003 2.92210 R3 2.06374 0.00001 0.00007 -0.00000 0.00007 2.06381 R4 2.07047 0.00000 0.00005 0.00002 0.00007 2.07054 R5 2.85011 -0.00001 0.00012 -0.00005 0.00007 2.85018 R6 2.91881 0.00001 -0.00019 -0.00001 -0.00019 2.91861 R7 2.06533 -0.00001 0.00008 -0.00004 0.00004 2.06537 R8 2.06888 -0.00001 -0.00012 -0.00000 -0.00012 2.06876 R9 2.55170 0.00001 0.00018 0.00000 0.00018 2.55189 R10 2.29165 -0.00000 -0.00007 -0.00000 -0.00007 2.29158 R11 2.54066 0.00002 0.00024 -0.00000 0.00024 2.54089 R12 2.30636 -0.00002 -0.00019 0.00002 -0.00017 2.30620 R13 2.92288 -0.00001 -0.00016 -0.00001 -0.00017 2.92271 R14 2.54414 0.00001 0.00029 -0.00003 0.00027 2.54441 R15 2.29211 -0.00002 -0.00015 0.00001 -0.00014 2.29197 R16 2.66299 0.00005 0.00041 -0.00003 0.00038 2.66337 R17 1.84537 -0.00002 -0.00004 -0.00001 -0.00004 1.84533 R18 1.84545 -0.00001 -0.00003 -0.00000 -0.00003 1.84541 R19 1.84522 -0.00002 -0.00006 -0.00001 -0.00006 1.84516 R20 1.84594 0.00000 -0.00019 0.00004 -0.00015 1.84579 A1 1.96425 0.00002 0.00056 -0.00002 0.00054 1.96478 A2 1.90303 -0.00001 -0.00027 0.00001 -0.00026 1.90277 A3 1.89025 -0.00001 -0.00009 -0.00006 -0.00013 1.89011 A4 1.89806 -0.00001 -0.00006 -0.00000 -0.00006 1.89800 A5 1.91165 0.00000 0.00022 0.00009 0.00032 1.91196 A6 1.89551 -0.00000 -0.00042 -0.00002 -0.00043 1.89508 A7 1.94666 -0.00000 -0.00031 -0.00002 -0.00033 1.94633 A8 1.89817 -0.00000 -0.00019 0.00004 -0.00014 1.89803 A9 1.90185 0.00001 0.00031 -0.00005 0.00026 1.90211 A10 1.93914 -0.00001 0.00005 -0.00003 0.00003 1.93917 A11 1.90049 -0.00001 -0.00005 -0.00002 -0.00006 1.90043 A12 1.87586 0.00001 0.00020 0.00007 0.00027 1.87613 A13 1.94646 -0.00001 -0.00035 -0.00001 -0.00036 1.94610 A14 2.19782 0.00002 0.00037 0.00003 0.00040 2.19822 A15 2.13844 -0.00000 -0.00001 -0.00002 -0.00003 2.13841 A16 1.96362 0.00001 -0.00009 0.00000 -0.00008 1.96355 A17 2.18770 -0.00002 -0.00003 0.00001 -0.00001 2.18769 A18 2.13176 0.00000 0.00011 -0.00002 0.00009 2.13185 A19 1.97070 -0.00001 -0.00045 0.00003 -0.00041 1.97029 A20 2.16073 0.00002 0.00039 0.00000 0.00040 2.16113 A21 2.15117 -0.00000 0.00002 -0.00004 -0.00001 2.15116 A22 1.95734 -0.00001 0.00022 0.00002 0.00023 1.95757 A23 1.85198 -0.00000 -0.00003 -0.00000 -0.00003 1.85196 A24 1.84923 0.00001 0.00062 -0.00007 0.00054 1.84978 A25 1.88636 0.00001 0.00021 0.00009 0.00031 1.88666 A26 1.95549 -0.00000 -0.00083 0.00001 -0.00082 1.95467 A27 1.96169 -0.00001 -0.00014 -0.00005 -0.00019 1.96150 A28 1.85347 -0.00000 -0.00002 -0.00005 -0.00006 1.85341 A29 1.86082 -0.00001 -0.00011 -0.00003 -0.00014 1.86067 A30 1.84685 0.00002 0.00042 -0.00007 0.00035 1.84720 A31 1.85078 0.00005 0.00045 0.00002 0.00047 1.85125 D1 -2.21348 -0.00000 -0.00668 -0.00032 -0.00700 -2.22048 D2 0.96016 -0.00000 -0.00685 -0.00021 -0.00706 0.95310 D3 -0.10587 -0.00000 -0.00659 -0.00033 -0.00691 -0.11279 D4 3.06777 -0.00000 -0.00676 -0.00022 -0.00697 3.06080 D5 1.95377 -0.00001 -0.00727 -0.00037 -0.00765 1.94612 D6 -1.15577 -0.00002 -0.00744 -0.00026 -0.00770 -1.16348 D7 -1.16828 -0.00000 0.00084 0.00003 0.00087 -1.16741 D8 3.05897 -0.00001 0.00048 -0.00009 0.00039 3.05936 D9 0.97029 0.00000 0.00035 0.00000 0.00035 0.97064 D10 3.00445 0.00000 0.00086 0.00003 0.00090 3.00534 D11 0.94851 -0.00001 0.00050 -0.00009 0.00042 0.94893 D12 -1.14017 0.00000 0.00037 0.00001 0.00038 -1.13979 D13 0.93539 0.00000 0.00127 0.00000 0.00127 0.93666 D14 -1.12055 -0.00001 0.00091 -0.00012 0.00079 -1.11975 D15 3.07396 0.00000 0.00078 -0.00002 0.00075 3.07471 D16 2.91321 0.00000 0.00523 -0.00015 0.00508 2.91829 D17 -0.24324 -0.00000 0.00542 -0.00006 0.00536 -0.23788 D18 0.76862 0.00001 0.00549 -0.00013 0.00536 0.77398 D19 -2.38783 0.00001 0.00568 -0.00004 0.00564 -2.38219 D20 -1.27133 -0.00000 0.00518 -0.00022 0.00497 -1.26637 D21 1.85540 -0.00001 0.00537 -0.00013 0.00524 1.86064 D22 3.09617 0.00001 0.00199 -0.00003 0.00196 3.09813 D23 -1.15164 0.00001 0.00221 0.00003 0.00224 -1.14940 D24 1.01909 0.00000 0.00164 0.00004 0.00167 1.02076 D25 -1.06602 0.00000 0.00158 -0.00001 0.00157 -1.06445 D26 0.96936 0.00000 0.00180 0.00005 0.00185 0.97121 D27 3.14008 -0.00001 0.00123 0.00006 0.00128 3.14136 D28 0.99673 0.00001 0.00183 0.00005 0.00188 0.99861 D29 3.03210 0.00001 0.00205 0.00012 0.00217 3.03427 D30 -1.08036 -0.00000 0.00148 0.00012 0.00159 -1.07876 D31 -3.12951 0.00000 0.00026 0.00011 0.00036 -3.12915 D32 -0.01870 0.00001 0.00042 0.00000 0.00043 -0.01827 D33 3.11704 -0.00000 0.00054 0.00007 0.00061 3.11765 D34 -0.01024 0.00000 0.00036 -0.00002 0.00034 -0.00989 D35 -1.61728 0.00001 0.00326 0.00018 0.00344 -1.61384 D36 2.56331 0.00001 0.00291 0.00011 0.00303 2.56633 D37 0.39630 0.00001 0.00391 0.00007 0.00398 0.40028 D38 1.48844 0.00000 0.00252 0.00014 0.00267 1.49111 D39 -0.61415 0.00001 0.00217 0.00008 0.00225 -0.61190 D40 -2.78117 0.00001 0.00317 0.00004 0.00321 -2.77796 D41 3.11874 0.00001 0.00042 0.00007 0.00049 3.11923 D42 0.01279 0.00001 0.00114 0.00010 0.00124 0.01403 D43 -3.14039 -0.00002 -0.01365 0.00001 -0.01364 3.12915 D44 -1.00064 -0.00002 -0.01350 -0.00000 -0.01349 -1.01414 D45 1.12755 -0.00001 -0.01392 0.00008 -0.01384 1.11371 Item Value Threshold Converged? Maximum Force 0.000055 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.017976 0.010000 NO RMS Displacement 0.004170 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564784 0.000000 3 C 1.518548 3.129134 0.000000 4 C 3.901539 1.508249 4.478067 0.000000 5 C 2.471903 2.502297 3.856472 3.014809 0.000000 6 C 1.546307 1.544463 2.549475 2.523670 1.546630 7 O 2.373379 4.400262 1.350401 5.676019 4.687031 8 O 4.930918 2.373824 5.399685 1.344581 4.122877 9 O 3.186082 3.640422 4.496859 3.927635 1.346442 10 O 2.361724 2.449943 2.827191 2.941558 2.457393 11 O 2.436926 3.043586 1.212650 4.329206 4.505462 12 O 4.356435 2.427717 4.995908 1.220386 3.086201 13 O 3.163961 2.836727 4.583412 3.269666 1.212857 14 H 1.092122 3.492341 2.140027 4.677780 2.626673 15 H 1.095681 2.754897 2.133336 4.178490 2.724272 16 H 2.833927 1.092945 3.546408 2.128154 2.712596 17 H 2.770951 1.094743 2.757082 2.132481 3.452973 18 H 3.205427 4.917243 1.874197 6.160202 5.536149 19 H 5.724801 3.204491 6.215971 1.874081 4.660001 20 H 3.946202 4.311436 5.345683 4.486047 1.866507 21 H 3.211596 2.571142 3.727330 2.513567 2.624621 6 7 8 9 10 6 C 0.000000 7 O 3.547514 0.000000 8 O 3.713921 6.680917 0.000000 9 O 2.413482 5.024342 5.136491 0.000000 10 O 1.409395 3.504291 4.246393 2.656382 0.000000 11 O 3.058428 2.248305 5.024835 5.316450 3.331875 12 O 2.829795 6.031611 2.245758 3.597192 2.776709 13 O 2.439550 5.517354 4.064324 2.252734 3.574534 14 H 2.160860 2.383494 5.808306 2.899387 2.637733 15 H 2.173784 3.029327 5.002294 3.670188 3.314857 16 H 2.189887 4.848690 2.532204 4.023864 3.390114 17 H 2.162966 4.056936 2.739216 4.498862 2.718533 18 H 4.272160 0.976506 7.080156 5.912777 4.120657 19 H 4.388699 7.454808 0.976550 5.515812 4.733431 20 H 3.239232 5.867560 5.579838 0.976414 3.615657 21 H 1.924192 4.461995 3.829696 2.737796 0.976749 11 12 13 14 15 11 O 0.000000 12 O 5.012682 0.000000 13 O 5.116672 3.561385 0.000000 14 H 3.277145 4.920072 3.428900 0.000000 15 H 2.804342 4.834198 2.988688 1.776460 0.000000 16 H 3.448301 3.184088 2.585343 3.782967 2.580305 17 H 2.290541 3.042751 3.875898 3.791619 3.032321 18 H 2.276307 6.553821 6.357692 3.347103 3.794202 19 H 5.863611 2.275167 4.617451 6.533648 5.870106 20 H 6.171275 4.141330 2.279222 3.615015 4.243258 21 H 4.066643 2.004981 3.662415 3.515206 4.055319 16 17 18 19 20 16 H 0.000000 17 H 1.764188 0.000000 18 H 5.393650 4.375143 0.000000 19 H 3.450914 3.584217 7.852416 0.000000 20 H 4.524003 5.259677 6.784475 5.897914 0.000000 21 H 3.564934 2.961884 5.027297 4.141135 3.608340 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505370 0.525540 -0.592975 2 6 0 -0.615212 -0.914505 -0.506258 3 6 0 2.478352 -0.567829 -0.188208 4 6 0 -1.952092 -1.117015 0.161990 5 6 0 -0.718225 1.581923 -0.369408 6 6 0 0.106032 0.338183 0.037751 7 8 0 3.621142 -0.052498 0.313836 8 8 0 -2.713233 -2.024608 -0.474280 9 8 0 -0.657423 2.571637 0.541456 10 8 0 0.314421 0.264497 1.429706 11 8 0 2.302183 -1.760756 -0.316302 12 8 0 -2.327795 -0.550480 1.175513 13 8 0 -1.324384 1.677251 -1.415594 14 1 0 1.905353 1.492060 -0.278996 15 1 0 1.418675 0.521748 -1.685214 16 1 0 -0.769482 -0.842094 -1.585835 17 1 0 0.011870 -1.792644 -0.321594 18 1 0 4.189348 -0.815059 0.535661 19 1 0 -3.540640 -2.103632 0.038362 20 1 0 -1.189743 3.303761 0.175376 21 1 0 -0.570019 0.157718 1.830208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0631047 0.5955189 0.4638690 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.9007345144 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -760.052080778 A.U. after 9 cycles Convg = 0.9157D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000166326 RMS 0.000041858 Step number 30 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.70D-01 RLast= 3.38D-02 DXMaxT set to 1.46D-01 Eigenvalues --- 0.00070 0.00201 0.00312 0.00570 0.00643 Eigenvalues --- 0.02030 0.03236 0.03418 0.03922 0.03947 Eigenvalues --- 0.03980 0.04289 0.04766 0.04913 0.05426 Eigenvalues --- 0.05614 0.05871 0.07363 0.08166 0.09444 Eigenvalues --- 0.09548 0.13051 0.13278 0.16037 0.16111 Eigenvalues --- 0.16739 0.17042 0.18518 0.19054 0.21378 Eigenvalues --- 0.24041 0.24696 0.24844 0.25295 0.25914 Eigenvalues --- 0.27107 0.28216 0.31770 0.34177 0.34316 Eigenvalues --- 0.34372 0.34537 0.36015 0.36622 0.39531 Eigenvalues --- 0.42610 0.48804 0.51737 0.52502 0.62588 Eigenvalues --- 0.76585 0.76671 0.80341 0.92951 0.94317 Eigenvalues --- 0.94799 1.024371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.92840 0.26952 -0.17334 0.06228 -0.21798 DIIS coeff's: 0.17852 0.03762 -0.14863 0.01964 0.03276 DIIS coeff's: 0.01013 -0.00387 -0.00144 -0.00582 0.01564 DIIS coeff's: -0.00332 -0.00953 0.00385 -0.00593 0.00638 DIIS coeff's: 0.00515 Cosine: 0.593 > 0.500 Length: 0.502 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00094205 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86964 0.00005 -0.00001 0.00002 0.00001 2.86965 R2 2.92210 -0.00005 -0.00005 0.00001 -0.00003 2.92206 R3 2.06381 -0.00002 -0.00000 -0.00001 -0.00001 2.06380 R4 2.07054 0.00000 -0.00002 0.00001 -0.00001 2.07053 R5 2.85018 -0.00002 -0.00002 -0.00001 -0.00003 2.85015 R6 2.91861 -0.00003 0.00009 -0.00002 0.00006 2.91867 R7 2.06537 0.00001 0.00000 -0.00002 -0.00002 2.06535 R8 2.06876 -0.00001 0.00002 0.00001 0.00003 2.06880 R9 2.55189 -0.00001 -0.00002 0.00000 -0.00002 2.55187 R10 2.29158 -0.00001 0.00002 -0.00000 0.00001 2.29159 R11 2.54089 -0.00001 0.00002 -0.00002 -0.00000 2.54089 R12 2.30620 0.00004 0.00003 0.00001 0.00004 2.30624 R13 2.92271 -0.00002 0.00003 0.00001 0.00005 2.92275 R14 2.54441 -0.00002 -0.00013 0.00000 -0.00013 2.54428 R15 2.29197 0.00000 0.00004 0.00001 0.00005 2.29202 R16 2.66337 -0.00005 -0.00008 -0.00002 -0.00010 2.66327 R17 1.84533 0.00001 0.00000 0.00000 0.00001 1.84534 R18 1.84541 -0.00000 0.00001 0.00000 0.00001 1.84542 R19 1.84516 0.00000 0.00001 0.00000 0.00001 1.84517 R20 1.84579 -0.00004 0.00003 0.00002 0.00006 1.84585 A1 1.96478 0.00010 -0.00002 -0.00001 -0.00003 1.96475 A2 1.90277 -0.00003 0.00001 0.00002 0.00003 1.90279 A3 1.89011 -0.00002 0.00005 -0.00005 0.00001 1.89012 A4 1.89800 -0.00003 0.00001 0.00000 0.00001 1.89801 A5 1.91196 -0.00004 -0.00009 0.00004 -0.00004 1.91192 A6 1.89508 0.00002 0.00002 0.00001 0.00003 1.89511 A7 1.94633 -0.00017 0.00013 -0.00001 0.00013 1.94646 A8 1.89803 0.00003 0.00000 0.00004 0.00005 1.89808 A9 1.90211 0.00007 -0.00009 -0.00001 -0.00010 1.90202 A10 1.93917 0.00007 0.00000 -0.00000 -0.00000 1.93917 A11 1.90043 0.00003 -0.00004 -0.00002 -0.00005 1.90037 A12 1.87613 -0.00002 -0.00003 -0.00001 -0.00004 1.87610 A13 1.94610 -0.00001 0.00005 0.00000 0.00005 1.94616 A14 2.19822 0.00004 -0.00005 0.00002 -0.00004 2.19818 A15 2.13841 -0.00003 0.00000 -0.00002 -0.00002 2.13839 A16 1.96355 0.00001 -0.00003 0.00001 -0.00001 1.96353 A17 2.18769 -0.00000 0.00006 0.00001 0.00007 2.18776 A18 2.13185 -0.00001 -0.00004 -0.00002 -0.00006 2.13180 A19 1.97029 0.00002 0.00011 0.00002 0.00013 1.97042 A20 2.16113 -0.00002 -0.00018 0.00005 -0.00012 2.16100 A21 2.15116 0.00000 0.00006 -0.00007 -0.00000 2.15116 A22 1.95757 0.00010 -0.00003 -0.00001 -0.00004 1.95753 A23 1.85196 0.00000 -0.00004 0.00004 -0.00001 1.85195 A24 1.84978 -0.00009 -0.00008 -0.00006 -0.00014 1.84963 A25 1.88666 -0.00007 -0.00011 0.00004 -0.00007 1.88659 A26 1.95467 0.00000 0.00018 0.00001 0.00020 1.95487 A27 1.96150 0.00005 0.00007 -0.00002 0.00005 1.96155 A28 1.85341 0.00000 0.00002 -0.00001 0.00001 1.85342 A29 1.86067 -0.00000 0.00005 -0.00004 0.00001 1.86069 A30 1.84720 -0.00003 -0.00004 -0.00003 -0.00006 1.84714 A31 1.85125 -0.00005 -0.00018 0.00002 -0.00016 1.85109 D1 -2.22048 -0.00001 0.00099 -0.00034 0.00064 -2.21984 D2 0.95310 0.00001 0.00101 -0.00027 0.00074 0.95384 D3 -0.11279 -0.00000 0.00098 -0.00034 0.00065 -0.11214 D4 3.06080 0.00002 0.00100 -0.00026 0.00074 3.06154 D5 1.94612 -0.00001 0.00106 -0.00035 0.00071 1.94683 D6 -1.16348 0.00002 0.00107 -0.00027 0.00080 -1.16268 D7 -1.16741 -0.00002 -0.00006 0.00001 -0.00004 -1.16745 D8 3.05936 0.00001 0.00012 -0.00005 0.00008 3.05943 D9 0.97064 -0.00001 0.00010 -0.00001 0.00009 0.97073 D10 3.00534 -0.00003 -0.00006 0.00000 -0.00006 3.00529 D11 0.94893 0.00000 0.00012 -0.00006 0.00006 0.94899 D12 -1.13979 -0.00002 0.00010 -0.00002 0.00007 -1.13972 D13 0.93666 -0.00001 -0.00004 -0.00003 -0.00007 0.93659 D14 -1.11975 0.00002 0.00014 -0.00009 0.00004 -1.11971 D15 3.07471 0.00000 0.00012 -0.00006 0.00005 3.07477 D16 2.91829 0.00002 -0.00169 -0.00011 -0.00180 2.91650 D17 -0.23788 0.00002 -0.00180 -0.00011 -0.00190 -0.23978 D18 0.77398 0.00001 -0.00179 -0.00013 -0.00192 0.77206 D19 -2.38219 0.00002 -0.00190 -0.00013 -0.00202 -2.38422 D20 -1.26637 -0.00001 -0.00170 -0.00014 -0.00185 -1.26821 D21 1.86064 -0.00000 -0.00181 -0.00014 -0.00195 1.85869 D22 3.09813 0.00001 -0.00046 -0.00007 -0.00052 3.09760 D23 -1.14940 0.00002 -0.00060 -0.00000 -0.00060 -1.15000 D24 1.02076 0.00004 -0.00045 0.00000 -0.00045 1.02030 D25 -1.06445 -0.00002 -0.00036 -0.00002 -0.00037 -1.06482 D26 0.97121 -0.00001 -0.00050 0.00005 -0.00045 0.97076 D27 3.14136 0.00001 -0.00035 0.00005 -0.00030 3.14106 D28 0.99861 0.00001 -0.00041 -0.00004 -0.00045 0.99816 D29 3.03427 0.00002 -0.00055 0.00002 -0.00053 3.03374 D30 -1.07876 0.00004 -0.00041 0.00003 -0.00038 -1.07914 D31 -3.12915 0.00002 0.00001 0.00007 0.00008 -3.12906 D32 -0.01827 -0.00000 -0.00001 0.00000 -0.00001 -0.01828 D33 3.11765 0.00000 -0.00026 0.00002 -0.00024 3.11741 D34 -0.00989 -0.00000 -0.00015 0.00002 -0.00014 -0.01003 D35 -1.61384 0.00004 -0.00089 0.00008 -0.00081 -1.61465 D36 2.56633 -0.00005 -0.00077 0.00005 -0.00072 2.56562 D37 0.40028 -0.00004 -0.00097 0.00002 -0.00095 0.39932 D38 1.49111 0.00006 -0.00073 0.00012 -0.00061 1.49050 D39 -0.61190 -0.00002 -0.00062 0.00009 -0.00052 -0.61242 D40 -2.77796 -0.00001 -0.00082 0.00006 -0.00075 -2.77871 D41 3.11923 0.00001 -0.00012 0.00003 -0.00010 3.11913 D42 0.01403 -0.00001 -0.00028 -0.00002 -0.00029 0.01374 D43 3.12915 0.00009 0.00347 0.00006 0.00353 3.13268 D44 -1.01414 0.00016 0.00347 0.00003 0.00350 -1.01064 D45 1.11371 0.00011 0.00352 0.00007 0.00359 1.11731 Item Value Threshold Converged? Maximum Force 0.000166 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.005383 0.010000 YES RMS Displacement 0.000942 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5185 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5463 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5082 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5445 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0929 -DE/DX = 0.0 ! ! R8 R(2,17) 1.0947 -DE/DX = 0.0 ! ! R9 R(3,7) 1.3504 -DE/DX = 0.0 ! ! R10 R(3,11) 1.2126 -DE/DX = 0.0 ! ! R11 R(4,8) 1.3446 -DE/DX = 0.0 ! ! R12 R(4,12) 1.2204 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5466 -DE/DX = 0.0 ! ! R14 R(5,9) 1.3464 -DE/DX = 0.0 ! ! R15 R(5,13) 1.2129 -DE/DX = 0.0 ! ! R16 R(6,10) 1.4094 -DE/DX = -0.0001 ! ! R17 R(7,18) 0.9765 -DE/DX = 0.0 ! ! R18 R(8,19) 0.9765 -DE/DX = 0.0 ! ! R19 R(9,20) 0.9764 -DE/DX = 0.0 ! ! R20 R(10,21) 0.9767 -DE/DX = 0.0 ! ! A1 A(3,1,6) 112.5737 -DE/DX = 0.0001 ! ! A2 A(3,1,14) 109.0206 -DE/DX = 0.0 ! ! A3 A(3,1,15) 108.2955 -DE/DX = 0.0 ! ! A4 A(6,1,14) 108.7474 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.5474 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.5803 -DE/DX = 0.0 ! ! A7 A(4,2,6) 111.5166 -DE/DX = -0.0002 ! ! A8 A(4,2,16) 108.7492 -DE/DX = 0.0 ! ! A9 A(4,2,17) 108.9831 -DE/DX = 0.0001 ! ! A10 A(6,2,16) 111.1065 -DE/DX = 0.0001 ! ! A11 A(6,2,17) 108.8864 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.4946 -DE/DX = 0.0 ! ! A13 A(1,3,7) 111.5034 -DE/DX = 0.0 ! ! A14 A(1,3,11) 125.9487 -DE/DX = 0.0 ! ! A15 A(7,3,11) 122.5217 -DE/DX = 0.0 ! ! A16 A(2,4,8) 112.5029 -DE/DX = 0.0 ! ! A17 A(2,4,12) 125.3456 -DE/DX = 0.0 ! ! A18 A(8,4,12) 122.1461 -DE/DX = 0.0 ! ! A19 A(6,5,9) 112.8891 -DE/DX = 0.0 ! ! A20 A(6,5,13) 123.8234 -DE/DX = 0.0 ! ! A21 A(9,5,13) 123.2523 -DE/DX = 0.0 ! ! A22 A(1,6,2) 112.1606 -DE/DX = 0.0001 ! ! A23 A(1,6,5) 106.1092 -DE/DX = 0.0 ! ! A24 A(1,6,10) 105.9843 -DE/DX = -0.0001 ! ! A25 A(2,6,5) 108.0978 -DE/DX = -0.0001 ! ! A26 A(2,6,10) 111.9944 -DE/DX = 0.0 ! ! A27 A(5,6,10) 112.3857 -DE/DX = 0.0001 ! ! A28 A(3,7,18) 106.1925 -DE/DX = 0.0 ! ! A29 A(4,8,19) 106.6088 -DE/DX = 0.0 ! ! A30 A(5,9,20) 105.837 -DE/DX = 0.0 ! ! A31 A(6,10,21) 106.0689 -DE/DX = 0.0 ! ! D1 D(6,1,3,7) -127.2243 -DE/DX = 0.0 ! ! D2 D(6,1,3,11) 54.6088 -DE/DX = 0.0 ! ! D3 D(14,1,3,7) -6.4622 -DE/DX = 0.0 ! ! D4 D(14,1,3,11) 175.3709 -DE/DX = 0.0 ! ! D5 D(15,1,3,7) 111.5045 -DE/DX = 0.0 ! ! D6 D(15,1,3,11) -66.6624 -DE/DX = 0.0 ! ! D7 D(3,1,6,2) -66.8878 -DE/DX = 0.0 ! ! D8 D(3,1,6,5) 175.2884 -DE/DX = 0.0 ! ! D9 D(3,1,6,10) 55.6136 -DE/DX = 0.0 ! ! D10 D(14,1,6,2) 172.1936 -DE/DX = 0.0 ! ! D11 D(14,1,6,5) 54.3697 -DE/DX = 0.0 ! ! D12 D(14,1,6,10) -65.3051 -DE/DX = 0.0 ! ! D13 D(15,1,6,2) 53.6667 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -64.1571 -DE/DX = 0.0 ! ! D15 D(15,1,6,10) 176.1681 -DE/DX = 0.0 ! ! D16 D(6,2,4,8) 167.2059 -DE/DX = 0.0 ! ! D17 D(6,2,4,12) -13.6295 -DE/DX = 0.0 ! ! D18 D(16,2,4,8) 44.3459 -DE/DX = 0.0 ! ! D19 D(16,2,4,12) -136.4896 -DE/DX = 0.0 ! ! D20 D(17,2,4,8) -72.5575 -DE/DX = 0.0 ! ! D21 D(17,2,4,12) 106.607 -DE/DX = 0.0 ! ! D22 D(4,2,6,1) 177.5097 -DE/DX = 0.0 ! ! D23 D(4,2,6,5) -65.8557 -DE/DX = 0.0 ! ! D24 D(4,2,6,10) 58.485 -DE/DX = 0.0 ! ! D25 D(16,2,6,1) -60.9885 -DE/DX = 0.0 ! ! D26 D(16,2,6,5) 55.6462 -DE/DX = 0.0 ! ! D27 D(16,2,6,10) 179.9868 -DE/DX = 0.0 ! ! D28 D(17,2,6,1) 57.2163 -DE/DX = 0.0 ! ! D29 D(17,2,6,5) 173.8509 -DE/DX = 0.0 ! ! D30 D(17,2,6,10) -61.8085 -DE/DX = 0.0 ! ! D31 D(1,3,7,18) -179.2869 -DE/DX = 0.0 ! ! D32 D(11,3,7,18) -1.0469 -DE/DX = 0.0 ! ! D33 D(2,4,8,19) 178.6282 -DE/DX = 0.0 ! ! D34 D(12,4,8,19) -0.5669 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -92.4663 -DE/DX = 0.0 ! ! D36 D(9,5,6,2) 147.0402 -DE/DX = -0.0001 ! ! D37 D(9,5,6,10) 22.9342 -DE/DX = 0.0 ! ! D38 D(13,5,6,1) 85.4342 -DE/DX = 0.0001 ! ! D39 D(13,5,6,2) -35.0593 -DE/DX = 0.0 ! ! D40 D(13,5,6,10) -159.1653 -DE/DX = 0.0 ! ! D41 D(6,5,9,20) 178.7185 -DE/DX = 0.0 ! ! D42 D(13,5,9,20) 0.8041 -DE/DX = 0.0 ! ! D43 D(1,6,10,21) 179.2873 -DE/DX = 0.0001 ! ! D44 D(2,6,10,21) -58.1058 -DE/DX = 0.0002 ! ! D45 D(5,6,10,21) 63.8112 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564784 0.000000 3 C 1.518548 3.129134 0.000000 4 C 3.901539 1.508249 4.478067 0.000000 5 C 2.471903 2.502297 3.856472 3.014809 0.000000 6 C 1.546307 1.544463 2.549475 2.523670 1.546630 7 O 2.373379 4.400262 1.350401 5.676019 4.687031 8 O 4.930918 2.373824 5.399685 1.344581 4.122877 9 O 3.186082 3.640422 4.496859 3.927635 1.346442 10 O 2.361724 2.449943 2.827191 2.941558 2.457393 11 O 2.436926 3.043586 1.212650 4.329206 4.505462 12 O 4.356435 2.427717 4.995908 1.220386 3.086201 13 O 3.163961 2.836727 4.583412 3.269666 1.212857 14 H 1.092122 3.492341 2.140027 4.677780 2.626673 15 H 1.095681 2.754897 2.133336 4.178490 2.724272 16 H 2.833927 1.092945 3.546408 2.128154 2.712596 17 H 2.770951 1.094743 2.757082 2.132481 3.452973 18 H 3.205427 4.917243 1.874197 6.160202 5.536149 19 H 5.724801 3.204491 6.215971 1.874081 4.660001 20 H 3.946202 4.311436 5.345683 4.486047 1.866507 21 H 3.211596 2.571142 3.727330 2.513567 2.624621 6 7 8 9 10 6 C 0.000000 7 O 3.547514 0.000000 8 O 3.713921 6.680917 0.000000 9 O 2.413482 5.024342 5.136491 0.000000 10 O 1.409395 3.504291 4.246393 2.656382 0.000000 11 O 3.058428 2.248305 5.024835 5.316450 3.331875 12 O 2.829795 6.031611 2.245758 3.597192 2.776709 13 O 2.439550 5.517354 4.064324 2.252734 3.574534 14 H 2.160860 2.383494 5.808306 2.899387 2.637733 15 H 2.173784 3.029327 5.002294 3.670188 3.314857 16 H 2.189887 4.848690 2.532204 4.023864 3.390114 17 H 2.162966 4.056936 2.739216 4.498862 2.718533 18 H 4.272160 0.976506 7.080156 5.912777 4.120657 19 H 4.388699 7.454808 0.976550 5.515812 4.733431 20 H 3.239232 5.867560 5.579838 0.976414 3.615657 21 H 1.924192 4.461995 3.829696 2.737796 0.976749 11 12 13 14 15 11 O 0.000000 12 O 5.012682 0.000000 13 O 5.116672 3.561385 0.000000 14 H 3.277145 4.920072 3.428900 0.000000 15 H 2.804342 4.834198 2.988688 1.776460 0.000000 16 H 3.448301 3.184088 2.585343 3.782967 2.580305 17 H 2.290541 3.042751 3.875898 3.791619 3.032321 18 H 2.276307 6.553821 6.357692 3.347103 3.794202 19 H 5.863611 2.275167 4.617451 6.533648 5.870106 20 H 6.171275 4.141330 2.279222 3.615015 4.243258 21 H 4.066643 2.004981 3.662415 3.515206 4.055319 16 17 18 19 20 16 H 0.000000 17 H 1.764188 0.000000 18 H 5.393650 4.375143 0.000000 19 H 3.450914 3.584217 7.852416 0.000000 20 H 4.524003 5.259677 6.784475 5.897914 0.000000 21 H 3.564934 2.961884 5.027297 4.141135 3.608340 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505370 0.525540 -0.592975 2 6 0 -0.615212 -0.914505 -0.506258 3 6 0 2.478352 -0.567829 -0.188208 4 6 0 -1.952092 -1.117015 0.161990 5 6 0 -0.718225 1.581923 -0.369408 6 6 0 0.106032 0.338183 0.037751 7 8 0 3.621142 -0.052498 0.313836 8 8 0 -2.713233 -2.024608 -0.474280 9 8 0 -0.657423 2.571637 0.541456 10 8 0 0.314421 0.264497 1.429706 11 8 0 2.302183 -1.760756 -0.316302 12 8 0 -2.327795 -0.550480 1.175513 13 8 0 -1.324384 1.677251 -1.415594 14 1 0 1.905353 1.492060 -0.278996 15 1 0 1.418675 0.521748 -1.685214 16 1 0 -0.769482 -0.842094 -1.585835 17 1 0 0.011870 -1.792644 -0.321594 18 1 0 4.189348 -0.815059 0.535661 19 1 0 -3.540640 -2.103632 0.038362 20 1 0 -1.189743 3.303761 0.175376 21 1 0 -0.570019 0.157718 1.830208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0631047 0.5955189 0.4638690 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21347 -19.20752 -19.20514 -19.16099 -19.15042 Alpha occ. eigenvalues -- -19.15019 -19.14761 -10.34112 -10.33273 -10.32825 Alpha occ. eigenvalues -- -10.27816 -10.21686 -10.20772 -1.12519 -1.11786 Alpha occ. eigenvalues -- -1.11417 -1.04069 -1.02753 -1.02520 -1.02204 Alpha occ. eigenvalues -- -0.81765 -0.76520 -0.69946 -0.64002 -0.61909 Alpha occ. eigenvalues -- -0.58058 -0.54933 -0.51263 -0.50689 -0.49685 Alpha occ. eigenvalues -- -0.49104 -0.48668 -0.47752 -0.46441 -0.45010 Alpha occ. eigenvalues -- -0.44550 -0.42239 -0.41502 -0.39801 -0.39627 Alpha occ. eigenvalues -- -0.39124 -0.38648 -0.35668 -0.33662 -0.32713 Alpha occ. eigenvalues -- -0.32558 -0.30881 -0.29476 -0.28347 -0.26445 Alpha virt. eigenvalues -- -0.01397 -0.00645 0.01114 0.06374 0.06546 Alpha virt. eigenvalues -- 0.07350 0.10574 0.13113 0.14918 0.15990 Alpha virt. eigenvalues -- 0.16541 0.19670 0.19770 0.21292 0.23300 Alpha virt. eigenvalues -- 0.23938 0.26757 0.29507 0.31611 0.32950 Alpha virt. eigenvalues -- 0.35874 0.37353 0.39972 0.50644 0.52182 Alpha virt. eigenvalues -- 0.53905 0.54743 0.55510 0.56339 0.58386 Alpha virt. eigenvalues -- 0.61278 0.62270 0.63224 0.64366 0.65079 Alpha virt. eigenvalues -- 0.66577 0.67370 0.71558 0.73438 0.74164 Alpha virt. eigenvalues -- 0.76059 0.77406 0.78246 0.80563 0.80921 Alpha virt. eigenvalues -- 0.82170 0.82954 0.84250 0.87958 0.89170 Alpha virt. eigenvalues -- 0.89655 0.90596 0.90927 0.92788 0.94335 Alpha virt. eigenvalues -- 0.94716 0.96586 0.97530 0.98273 0.99531 Alpha virt. eigenvalues -- 1.00423 1.04058 1.04220 1.06458 1.07382 Alpha virt. eigenvalues -- 1.09327 1.12636 1.14540 1.16554 1.18387 Alpha virt. eigenvalues -- 1.19466 1.24960 1.29755 1.33419 1.35760 Alpha virt. eigenvalues -- 1.37346 1.38644 1.40558 1.40935 1.43038 Alpha virt. eigenvalues -- 1.49628 1.51867 1.56917 1.58031 1.59681 Alpha virt. eigenvalues -- 1.61268 1.65960 1.68036 1.69962 1.72114 Alpha virt. eigenvalues -- 1.72734 1.73381 1.74271 1.75708 1.76735 Alpha virt. eigenvalues -- 1.77751 1.79067 1.80402 1.82018 1.83044 Alpha virt. eigenvalues -- 1.83922 1.87072 1.88373 1.89503 1.91358 Alpha virt. eigenvalues -- 1.92299 1.93855 1.96209 1.97445 1.99766 Alpha virt. eigenvalues -- 2.01503 2.03545 2.04806 2.06844 2.10244 Alpha virt. eigenvalues -- 2.11789 2.21488 2.24751 2.29626 2.32907 Alpha virt. eigenvalues -- 2.35415 2.37418 2.38020 2.40779 2.42550 Alpha virt. eigenvalues -- 2.46969 2.47459 2.50656 2.51797 2.56480 Alpha virt. eigenvalues -- 2.58525 2.63220 2.64995 2.67334 2.69664 Alpha virt. eigenvalues -- 2.71298 2.72803 2.75883 2.82090 2.85625 Alpha virt. eigenvalues -- 2.87805 2.95042 2.97580 3.01044 3.01321 Alpha virt. eigenvalues -- 3.07723 3.09997 3.13886 3.76544 3.83279 Alpha virt. eigenvalues -- 3.84951 4.02599 4.12227 4.15351 4.21842 Alpha virt. eigenvalues -- 4.29979 4.31292 4.44678 4.52391 4.53412 Alpha virt. eigenvalues -- 4.77599 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.372647 2 C -0.386218 3 C 0.603459 4 C 0.605050 5 C 0.562388 6 C 0.254883 7 O -0.554001 8 O -0.556623 9 O -0.549345 10 O -0.660597 11 O -0.465297 12 O -0.493159 13 O -0.475016 14 H 0.196011 15 H 0.192054 16 H 0.197908 17 H 0.234883 18 H 0.411950 19 H 0.415536 20 H 0.413572 21 H 0.425210 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015419 2 C 0.046573 3 C 0.603459 4 C 0.605050 5 C 0.562388 6 C 0.254883 7 O -0.142051 8 O -0.141087 9 O -0.135774 10 O -0.235387 11 O -0.465297 12 O -0.493159 13 O -0.475016 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2432.8532 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1719 Y= 0.2976 Z= -0.2738 Tot= 0.4394 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H8O7\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\citrate_3458\\0,1\C,1.6804114801,-0.17 54816054,0.1984314109\C,-0.5588944738,1.0714040743,0.1040751789\C,2.27 95029266,0.4418856106,-1.0529415996\C,-2.0540037672,0.9297614814,-0.03 52082246\C,-0.293581936,-1.0524686703,1.4003243728\C,0.141628076,-0.30 49803883,0.1181705931\O,3.2668717253,-0.3270655495,-1.5602875286\O,-2. 7059052101,2.0769747638,0.2232972963\O,-0.369984809,-2.3857546736,1.22 88136323\O,-0.1251062533,-1.0450109444,-1.0512750763\O,1.9627743666,1. 504313456,-1.5443161406\O,-2.6393032703,-0.0907894954,-0.359619963\O,- 0.5057998041,-0.5052362549,2.4617018551\H,2.1090920242,-1.16914932,0.3 453575133\H,1.9513408727,0.4517638093,1.0549804841\H,-0.3426837047,1.6 32426342,1.0167830182\H,-0.1763748728,1.6550868131,-0.7394026308\H,3.6 01275356,0.1436749532,-2.3477778643\H,-3.6556779386,1.8950631764,0.087 3204844\H,-0.629329523,-2.7515620524,2.0961716556\H,-1.0963900084,-1.1 374771509,-1.0970556507\\Version=IA64L-G03RevC.02\State=1-A\HF=-760.05 20808\RMSD=9.157e-09\RMSF=4.900e-05\Dipole=-0.0092947,-0.0315299,0.169 7294\PG=C01 [X(C6H8O7)]\\@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 37 minutes 36.3 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 04:08:35 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-13262.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15921. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------ citrate_3458 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.6804114801,-0.1754816054,0.1984314109 C,0,-0.5588944738,1.0714040743,0.1040751789 C,0,2.2795029266,0.4418856106,-1.0529415996 C,0,-2.0540037672,0.9297614814,-0.0352082246 C,0,-0.293581936,-1.0524686703,1.4003243728 C,0,0.141628076,-0.3049803883,0.1181705931 O,0,3.2668717253,-0.3270655495,-1.5602875286 O,0,-2.7059052101,2.0769747638,0.2232972963 O,0,-0.369984809,-2.3857546736,1.2288136323 O,0,-0.1251062533,-1.0450109444,-1.0512750763 O,0,1.9627743666,1.504313456,-1.5443161406 O,0,-2.6393032703,-0.0907894954,-0.359619963 O,0,-0.5057998041,-0.5052362549,2.4617018551 H,0,2.1090920242,-1.16914932,0.3453575133 H,0,1.9513408727,0.4517638093,1.0549804841 H,0,-0.3426837047,1.632426342,1.0167830182 H,0,-0.1763748728,1.6550868131,-0.7394026308 H,0,3.601275356,0.1436749532,-2.3477778643 H,0,-3.6556779386,1.8950631764,0.0873204844 H,0,-0.629329523,-2.7515620524,2.0961716556 H,0,-1.0963900084,-1.1374771509,-1.0970556507 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564784 0.000000 3 C 1.518548 3.129134 0.000000 4 C 3.901539 1.508249 4.478067 0.000000 5 C 2.471903 2.502297 3.856472 3.014809 0.000000 6 C 1.546307 1.544463 2.549475 2.523670 1.546630 7 O 2.373379 4.400262 1.350401 5.676019 4.687031 8 O 4.930918 2.373824 5.399685 1.344581 4.122877 9 O 3.186082 3.640422 4.496859 3.927635 1.346442 10 O 2.361724 2.449943 2.827191 2.941558 2.457393 11 O 2.436926 3.043586 1.212650 4.329206 4.505462 12 O 4.356435 2.427717 4.995908 1.220386 3.086201 13 O 3.163961 2.836727 4.583412 3.269666 1.212857 14 H 1.092122 3.492341 2.140027 4.677780 2.626673 15 H 1.095681 2.754897 2.133336 4.178490 2.724272 16 H 2.833927 1.092945 3.546408 2.128154 2.712596 17 H 2.770951 1.094743 2.757082 2.132481 3.452973 18 H 3.205427 4.917243 1.874197 6.160202 5.536149 19 H 5.724801 3.204491 6.215971 1.874081 4.660001 20 H 3.946202 4.311436 5.345683 4.486047 1.866507 21 H 3.211596 2.571142 3.727330 2.513567 2.624621 6 7 8 9 10 6 C 0.000000 7 O 3.547514 0.000000 8 O 3.713921 6.680917 0.000000 9 O 2.413482 5.024342 5.136491 0.000000 10 O 1.409395 3.504291 4.246393 2.656382 0.000000 11 O 3.058428 2.248305 5.024835 5.316450 3.331875 12 O 2.829795 6.031611 2.245758 3.597192 2.776709 13 O 2.439550 5.517354 4.064324 2.252734 3.574534 14 H 2.160860 2.383494 5.808306 2.899387 2.637733 15 H 2.173784 3.029327 5.002294 3.670188 3.314857 16 H 2.189887 4.848690 2.532204 4.023864 3.390114 17 H 2.162966 4.056936 2.739216 4.498862 2.718533 18 H 4.272160 0.976506 7.080156 5.912777 4.120657 19 H 4.388699 7.454808 0.976550 5.515812 4.733431 20 H 3.239232 5.867560 5.579838 0.976414 3.615657 21 H 1.924192 4.461995 3.829696 2.737796 0.976749 11 12 13 14 15 11 O 0.000000 12 O 5.012682 0.000000 13 O 5.116672 3.561385 0.000000 14 H 3.277145 4.920072 3.428900 0.000000 15 H 2.804342 4.834198 2.988688 1.776460 0.000000 16 H 3.448301 3.184088 2.585343 3.782967 2.580305 17 H 2.290541 3.042751 3.875898 3.791619 3.032321 18 H 2.276307 6.553821 6.357692 3.347103 3.794202 19 H 5.863611 2.275167 4.617451 6.533648 5.870106 20 H 6.171275 4.141330 2.279222 3.615015 4.243258 21 H 4.066643 2.004981 3.662415 3.515206 4.055319 16 17 18 19 20 16 H 0.000000 17 H 1.764188 0.000000 18 H 5.393650 4.375143 0.000000 19 H 3.450914 3.584217 7.852416 0.000000 20 H 4.524003 5.259677 6.784475 5.897914 0.000000 21 H 3.564934 2.961884 5.027297 4.141135 3.608340 21 21 H 0.000000 Framework group C1[X(C6H8O7)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505370 0.525540 -0.592975 2 6 0 -0.615212 -0.914505 -0.506258 3 6 0 2.478352 -0.567829 -0.188208 4 6 0 -1.952092 -1.117015 0.161990 5 6 0 -0.718225 1.581923 -0.369408 6 6 0 0.106032 0.338183 0.037751 7 8 0 3.621142 -0.052498 0.313836 8 8 0 -2.713233 -2.024608 -0.474280 9 8 0 -0.657423 2.571637 0.541456 10 8 0 0.314421 0.264497 1.429706 11 8 0 2.302183 -1.760756 -0.316302 12 8 0 -2.327795 -0.550480 1.175513 13 8 0 -1.324384 1.677251 -1.415594 14 1 0 1.905353 1.492060 -0.278996 15 1 0 1.418675 0.521748 -1.685214 16 1 0 -0.769482 -0.842094 -1.585835 17 1 0 0.011870 -1.792644 -0.321594 18 1 0 4.189348 -0.815059 0.535661 19 1 0 -3.540640 -2.103632 0.038362 20 1 0 -1.189743 3.303761 0.175376 21 1 0 -0.570019 0.157718 1.830208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0631047 0.5955189 0.4638690 157 basis functions, 243 primitive gaussians, 157 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.9007345144 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -755.109148024 A.U. after 13 cycles Convg = 0.4176D-08 -V/T = 2.0075 S**2 = 0.0000 NROrb= 157 NOA= 50 NOB= 50 NVA= 107 NVB= 107 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 C Isotropic = 167.6966 Anisotropy = 28.0597 XX= 183.6429 YX= -7.7326 ZX= -5.9671 XY= -9.4775 YY= 156.7904 ZY= -5.9504 XZ= -1.4916 YZ= -2.8615 ZZ= 162.6566 Eigenvalues: 151.6927 164.9941 186.4031 2 C Isotropic = 169.5883 Anisotropy = 33.3468 XX= 177.2649 YX= 21.7117 ZX= 3.2607 XY= 14.4313 YY= 168.8030 ZY= 2.0035 XZ= -9.0327 YZ= -2.9638 ZZ= 162.6970 Eigenvalues: 154.2317 162.7138 191.8195 3 C Isotropic = 51.3050 Anisotropy = 91.1314 XX= -11.3013 YX= 22.1087 ZX= -54.5710 XY= -0.5483 YY= 77.7097 ZY= -0.8448 XZ= -55.4297 YZ= 8.4317 ZZ= 87.5066 Eigenvalues: -36.9598 78.8156 112.0592 4 C Isotropic = 45.6409 Anisotropy = 100.1268 XX= 1.8040 YX= -56.2517 ZX= 5.6898 XY= -66.8002 YY= 60.7966 ZY= -20.7485 XZ= -12.9857 YZ= -34.6531 ZZ= 74.3222 Eigenvalues: -39.8047 64.3353 112.3922 5 C Isotropic = 46.0255 Anisotropy = 94.0244 XX= 91.8322 YX= 24.9682 ZX= -11.2022 XY= 40.7374 YY= -15.1408 ZY= -28.9215 XZ= 1.4090 YZ= -56.8823 ZZ= 61.3851 Eigenvalues: -40.4045 69.7725 108.7084 6 C Isotropic = 134.0967 Anisotropy = 26.2350 XX= 122.8750 YX= -1.1440 ZX= 6.2738 XY= -0.9049 YY= 130.7074 ZY= -6.0991 XZ= 9.4815 YZ= -1.0737 ZZ= 148.7076 Eigenvalues: 120.6622 130.0411 151.5867 7 O Isotropic = 143.4014 Anisotropy = 183.4781 XX= 229.3451 YX= 10.9875 ZX= 23.8476 XY= 131.2182 YY= 13.1497 ZY= 50.1811 XZ= 32.9677 YZ= -1.9795 ZZ= 187.7095 Eigenvalues: -9.2979 173.7821 265.7201 8 O Isotropic = 154.1542 Anisotropy = 167.4299 XX= 137.8854 YX= 16.8833 ZX= 65.2725 XY= 84.8855 YY= 220.2686 ZY= -29.7863 XZ= 160.2867 YZ= 19.1949 ZZ= 104.3086 Eigenvalues: 0.6077 196.0809 265.7741 9 O Isotropic = 157.1805 Anisotropy = 158.4253 XX= 138.0932 YX= 100.2748 ZX= -45.0759 XY= 36.0180 YY= 184.7446 ZY= 43.7721 XZ= -96.8578 YZ= 143.4846 ZZ= 148.7037 Eigenvalues: 1.0363 207.7078 262.7974 10 O Isotropic = 298.1926 Anisotropy = 33.2859 XX= 300.2448 YX= -5.4074 ZX= -23.6559 XY= 0.7136 YY= 294.1771 ZY= -13.3114 XZ= -12.9282 YZ= -10.3096 ZZ= 300.1558 Eigenvalues: 276.0351 298.1595 320.3832 11 O Isotropic = -51.9723 Anisotropy = 534.1523 XX= -132.9431 YX= -41.7943 ZX= -194.3042 XY= -37.1224 YY= -243.4421 ZY= -34.4914 XZ= -184.9688 YZ= -54.5795 ZZ= 220.4684 Eigenvalues: -285.8494 -174.1967 304.1293 12 O Isotropic = -40.5324 Anisotropy = 506.8778 XX= -82.0473 YX= -157.1045 ZX= 60.2321 XY= -149.5182 YY= 40.4115 ZY= -241.8098 XZ= 82.7647 YZ= -233.2007 ZZ= -79.9613 Eigenvalues: -275.0544 -143.9288 297.3861 13 O Isotropic = -56.9502 Anisotropy = 545.5721 XX= 114.1470 YX= 136.9605 ZX= -241.7516 XY= 147.1486 YY= -124.7549 ZY= -82.3874 XZ= -204.1676 YZ= -111.3106 ZZ= -160.2427 Eigenvalues: -287.0198 -190.5953 306.7645 14 H Isotropic = 28.8918 Anisotropy = 7.1589 XX= 31.5937 YX= 1.4115 ZX= 0.8225 XY= 2.7604 YY= 31.4624 ZY= 1.0803 XZ= -0.3956 YZ= 0.4979 ZZ= 23.6191 Eigenvalues: 23.5405 29.4704 33.6644 15 H Isotropic = 29.6958 Anisotropy = 7.4367 XX= 29.1291 YX= -0.4325 ZX= -1.6906 XY= -0.3419 YY= 26.0071 ZY= -2.3549 XZ= -1.2739 YZ= -1.0944 ZZ= 33.9511 Eigenvalues: 25.5127 28.9210 34.6536 16 H Isotropic = 28.7613 Anisotropy = 7.5321 XX= 26.8189 YX= 1.7693 ZX= 1.8077 XY= 1.8388 YY= 26.6661 ZY= 1.5829 XZ= 1.6069 YZ= 1.4097 ZZ= 32.7990 Eigenvalues: 24.9353 27.5660 33.7827 17 H Isotropic = 27.5145 Anisotropy = 8.8301 XX= 31.1549 YX= -1.9948 ZX= 0.5361 XY= -2.7058 YY= 30.8888 ZY= 0.5521 XZ= -0.2052 YZ= 1.4523 ZZ= 20.4997 Eigenvalues: 20.3892 28.7530 33.4012 18 H Isotropic = 26.3387 Anisotropy = 13.5856 XX= 32.3710 YX= -6.8691 ZX= 2.5675 XY= -3.4552 YY= 21.1375 ZY= -1.4484 XZ= 2.5118 YZ= -2.8838 ZZ= 25.5076 Eigenvalues: 18.9234 24.6969 35.3957 19 H Isotropic = 26.2561 Anisotropy = 13.6726 XX= 33.0655 YX= 3.6484 ZX= -2.2519 XY= 5.3530 YY= 24.8916 ZY= -3.5024 XZ= 0.2178 YZ= -2.3058 ZZ= 20.8113 Eigenvalues: 19.1788 24.2184 35.3712 20 H Isotropic = 26.4472 Anisotropy = 13.4030 XX= 25.4562 YX= -3.4837 ZX= -1.8250 XY= -4.2475 YY= 33.8501 ZY= -1.4209 XZ= -2.9365 YZ= 0.8297 ZZ= 20.0352 Eigenvalues: 18.9352 25.0238 35.3825 21 H Isotropic = 28.1949 Anisotropy = 20.4751 XX= 36.0937 YX= 4.9257 ZX= -7.6553 XY= 3.4475 YY= 18.1955 ZY= -0.3807 XZ= -7.6789 YZ= 1.0806 ZZ= 30.2957 Eigenvalues: 16.8880 25.8518 41.8450 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17958 -19.17243 -19.16989 -19.13231 -19.11836 Alpha occ. eigenvalues -- -19.11792 -19.10810 -10.32972 -10.32036 -10.31490 Alpha occ. eigenvalues -- -10.26597 -10.20517 -10.19608 -1.16664 -1.15749 Alpha occ. eigenvalues -- -1.15463 -1.07594 -1.06497 -1.06225 -1.05549 Alpha occ. eigenvalues -- -0.84398 -0.79069 -0.72155 -0.65638 -0.63441 Alpha occ. eigenvalues -- -0.59375 -0.56659 -0.52706 -0.52126 -0.50306 Alpha occ. eigenvalues -- -0.49577 -0.49160 -0.48771 -0.47868 -0.46200 Alpha occ. eigenvalues -- -0.45758 -0.42454 -0.41544 -0.40245 -0.39738 Alpha occ. eigenvalues -- -0.39386 -0.39141 -0.35249 -0.33716 -0.32651 Alpha occ. eigenvalues -- -0.32551 -0.31020 -0.29723 -0.28658 -0.26102 Alpha virt. eigenvalues -- 0.00024 0.00731 0.02679 0.10235 0.10614 Alpha virt. eigenvalues -- 0.11682 0.14022 0.16209 0.18596 0.19234 Alpha virt. eigenvalues -- 0.20520 0.22323 0.22501 0.24292 0.26378 Alpha virt. eigenvalues -- 0.27353 0.29140 0.33911 0.35040 0.36378 Alpha virt. eigenvalues -- 0.42103 0.44315 0.48337 0.66551 0.69025 Alpha virt. eigenvalues -- 0.70288 0.72218 0.74067 0.74753 0.75226 Alpha virt. eigenvalues -- 0.79854 0.80997 0.81644 0.82432 0.84138 Alpha virt. eigenvalues -- 0.85578 0.91125 0.93455 0.96610 0.97255 Alpha virt. eigenvalues -- 0.97782 0.98667 1.02321 1.05692 1.07514 Alpha virt. eigenvalues -- 1.11889 1.12663 1.15538 1.25863 1.33872 Alpha virt. eigenvalues -- 1.36859 1.40064 1.43834 1.45970 1.48271 Alpha virt. eigenvalues -- 1.52075 1.55089 1.57322 1.58370 1.59052 Alpha virt. eigenvalues -- 1.59211 1.61501 1.61534 1.62418 1.63072 Alpha virt. eigenvalues -- 1.65774 1.68390 1.69154 1.71854 1.73804 Alpha virt. eigenvalues -- 1.77667 1.82301 1.84982 1.97284 2.01237 Alpha virt. eigenvalues -- 2.04591 2.05518 2.06474 2.08982 2.13008 Alpha virt. eigenvalues -- 2.15972 2.17943 2.21112 2.22668 2.26940 Alpha virt. eigenvalues -- 2.30551 2.32248 2.34486 2.39942 2.54188 Alpha virt. eigenvalues -- 2.58641 2.60779 2.62823 2.66621 2.76500 Alpha virt. eigenvalues -- 2.76930 2.77209 2.83442 2.85022 2.86912 Alpha virt. eigenvalues -- 3.13431 3.15547 3.18615 3.22698 3.36015 Alpha virt. eigenvalues -- 3.45013 3.60362 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.322948 2 C -0.352626 3 C 0.669553 4 C 0.668029 5 C 0.699928 6 C 0.006928 7 O -0.461855 8 O -0.464039 9 O -0.457980 10 O -0.478371 11 O -0.500590 12 O -0.518667 13 O -0.503685 14 H 0.216420 15 H 0.209014 16 H 0.212834 17 H 0.249338 18 H 0.284359 19 H 0.288020 20 H 0.286174 21 H 0.270164 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.102485 2 C 0.109546 3 C 0.669553 4 C 0.668029 5 C 0.699928 6 C 0.006928 7 O -0.177496 8 O -0.176019 9 O -0.171806 10 O -0.208207 11 O -0.500590 12 O -0.518667 13 O -0.503685 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2432.3179 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3027 Y= 0.2397 Z= -0.3237 Tot= 0.5039 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H8O7\MILO\10-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\citrate_3458\\0,1\C,0,1 .6804114801,-0.1754816054,0.1984314109\C,0,-0.5588944738,1.0714040743, 0.1040751789\C,0,2.2795029266,0.4418856106,-1.0529415996\C,0,-2.054003 7672,0.9297614814,-0.0352082246\C,0,-0.293581936,-1.0524686703,1.40032 43728\C,0,0.141628076,-0.3049803883,0.1181705931\O,0,3.2668717253,-0.3 270655495,-1.5602875286\O,0,-2.7059052101,2.0769747638,0.2232972963\O, 0,-0.369984809,-2.3857546736,1.2288136323\O,0,-0.1251062533,-1.0450109 444,-1.0512750763\O,0,1.9627743666,1.504313456,-1.5443161406\O,0,-2.63 93032703,-0.0907894954,-0.359619963\O,0,-0.5057998041,-0.5052362549,2. 4617018551\H,0,2.1090920242,-1.16914932,0.3453575133\H,0,1.9513408727, 0.4517638093,1.0549804841\H,0,-0.3426837047,1.632426342,1.0167830182\H ,0,-0.1763748728,1.6550868131,-0.7394026308\H,0,3.601275356,0.14367495 32,-2.3477778643\H,0,-3.6556779386,1.8950631764,0.0873204844\H,0,-0.62 9329523,-2.7515620524,2.0961716556\H,0,-1.0963900084,-1.1374771509,-1. 0970556507\\Version=IA64L-G03RevC.02\State=1-A\HF=-755.109148\RMSD=4.1 76e-09\Dipole=-0.0546466,0.0010428,0.1905646\PG=C01 [X(C6H8O7)]\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 1 minutes 1.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 04:09:39 2007.