Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-13557.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13558. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------------- beta_D_glucuronate_3491 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2018 -0.8976 0.017 C 0.135 -1.6539 0.2446 C 1.3341 -0.8931 -0.3763 O 1.3499 0.4836 0.0495 C 0.1928 1.2738 -0.3 C -1.0975 0.6276 0.2942 C 0.4478 2.6467 0.1086 O 1.4129 3.2622 -0.3301 O -2.2201 -1.4451 0.8576 O -2.2453 1.2957 -0.2328 O 0.0361 -2.9673 -0.3072 O -0.2691 3.2624 0.8864 O 2.5573 -1.4939 0.0379 H -1.5176 -1.0473 -1.0198 H 0.309 -1.755 1.3197 H 1.3009 -0.9496 -1.4685 H 0.0988 1.2906 -1.3916 H -1.0932 0.7738 1.3788 H 1.5608 4.0968 -0.0873 H -2.2376 -2.408 0.6769 H -3.0192 0.877 0.1979 H 0.9024 -3.3953 -0.1435 H 3.2635 -0.9842 -0.4121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 estimate D2E/DX2 ! ! R2 R(1,6) 1.5537 estimate D2E/DX2 ! ! R3 R(1,9) 1.4294 estimate D2E/DX2 ! ! R4 R(1,14) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.5499 estimate D2E/DX2 ! ! R6 R(2,11) 1.428 estimate D2E/DX2 ! ! R7 R(2,15) 1.0938 estimate D2E/DX2 ! ! R8 R(3,4) 1.4411 estimate D2E/DX2 ! ! R9 R(3,13) 1.4243 estimate D2E/DX2 ! ! R10 R(3,16) 1.0942 estimate D2E/DX2 ! ! R11 R(4,5) 1.4441 estimate D2E/DX2 ! ! R12 R(5,6) 1.5606 estimate D2E/DX2 ! ! R13 R(5,7) 1.4549 estimate D2E/DX2 ! ! R14 R(5,17) 1.0958 estimate D2E/DX2 ! ! R15 R(6,10) 1.4288 estimate D2E/DX2 ! ! R16 R(6,18) 1.0944 estimate D2E/DX2 ! ! R17 R(7,8) 1.2259 estimate D2E/DX2 ! ! R18 R(7,12) 1.2239 estimate D2E/DX2 ! ! R19 R(8,19) 0.8817 estimate D2E/DX2 ! ! R20 R(9,20) 0.9799 estimate D2E/DX2 ! ! R21 R(10,21) 0.9797 estimate D2E/DX2 ! ! R22 R(11,22) 0.98 estimate D2E/DX2 ! ! R23 R(13,23) 0.9803 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.2168 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.9112 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.7091 estimate D2E/DX2 ! ! A4 A(6,1,9) 108.5963 estimate D2E/DX2 ! ! A5 A(6,1,14) 108.8297 estimate D2E/DX2 ! ! A6 A(9,1,14) 107.4116 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.6091 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.3734 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.0304 estimate D2E/DX2 ! ! A10 A(3,2,11) 110.5027 estimate D2E/DX2 ! ! A11 A(3,2,15) 108.4251 estimate D2E/DX2 ! ! A12 A(11,2,15) 107.8071 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.0415 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.9293 estimate D2E/DX2 ! ! A15 A(2,3,16) 110.5525 estimate D2E/DX2 ! ! A16 A(4,3,13) 107.9156 estimate D2E/DX2 ! ! A17 A(4,3,16) 110.157 estimate D2E/DX2 ! ! A18 A(13,3,16) 107.1309 estimate D2E/DX2 ! ! A19 A(3,4,5) 116.2592 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.1054 estimate D2E/DX2 ! ! A21 A(4,5,7) 107.9349 estimate D2E/DX2 ! ! A22 A(4,5,17) 108.5554 estimate D2E/DX2 ! ! A23 A(6,5,7) 115.3851 estimate D2E/DX2 ! ! A24 A(6,5,17) 108.344 estimate D2E/DX2 ! ! A25 A(7,5,17) 106.2803 estimate D2E/DX2 ! ! A26 A(1,6,5) 113.2065 estimate D2E/DX2 ! ! A27 A(1,6,10) 109.8331 estimate D2E/DX2 ! ! A28 A(1,6,18) 107.9517 estimate D2E/DX2 ! ! A29 A(5,6,10) 109.2766 estimate D2E/DX2 ! ! A30 A(5,6,18) 108.5885 estimate D2E/DX2 ! ! A31 A(10,6,18) 107.8315 estimate D2E/DX2 ! ! A32 A(5,7,8) 120.7484 estimate D2E/DX2 ! ! A33 A(5,7,12) 123.4012 estimate D2E/DX2 ! ! A34 A(8,7,12) 115.8482 estimate D2E/DX2 ! ! A35 A(7,8,19) 120.5835 estimate D2E/DX2 ! ! A36 A(1,9,20) 106.2997 estimate D2E/DX2 ! ! A37 A(6,10,21) 105.8189 estimate D2E/DX2 ! ! A38 A(2,11,22) 106.0157 estimate D2E/DX2 ! ! A39 A(3,13,23) 105.4175 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -44.6826 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -167.2728 estimate D2E/DX2 ! ! D3 D(6,1,2,15) 75.0689 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -166.3125 estimate D2E/DX2 ! ! D5 D(9,1,2,11) 71.0973 estimate D2E/DX2 ! ! D6 D(9,1,2,15) -46.561 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 76.3855 estimate D2E/DX2 ! ! D8 D(14,1,2,11) -46.2048 estimate D2E/DX2 ! ! D9 D(14,1,2,15) -163.863 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 43.7975 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 166.2414 estimate D2E/DX2 ! ! D12 D(2,1,6,18) -76.4334 estimate D2E/DX2 ! ! D13 D(9,1,6,5) 166.1624 estimate D2E/DX2 ! ! D14 D(9,1,6,10) -71.3936 estimate D2E/DX2 ! ! D15 D(9,1,6,18) 45.9316 estimate D2E/DX2 ! ! D16 D(14,1,6,5) -77.2025 estimate D2E/DX2 ! ! D17 D(14,1,6,10) 45.2415 estimate D2E/DX2 ! ! D18 D(14,1,6,18) 162.5667 estimate D2E/DX2 ! ! D19 D(2,1,9,20) -53.8902 estimate D2E/DX2 ! ! D20 D(6,1,9,20) -178.24 estimate D2E/DX2 ! ! D21 D(14,1,9,20) 64.2175 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 51.1092 estimate D2E/DX2 ! ! D23 D(1,2,3,13) 170.4541 estimate D2E/DX2 ! ! D24 D(1,2,3,16) -71.4754 estimate D2E/DX2 ! ! D25 D(11,2,3,4) 173.0505 estimate D2E/DX2 ! ! D26 D(11,2,3,13) -67.6045 estimate D2E/DX2 ! ! D27 D(11,2,3,16) 50.466 estimate D2E/DX2 ! ! D28 D(15,2,3,4) -68.9988 estimate D2E/DX2 ! ! D29 D(15,2,3,13) 50.3462 estimate D2E/DX2 ! ! D30 D(15,2,3,16) 168.4167 estimate D2E/DX2 ! ! D31 D(1,2,11,22) 179.571 estimate D2E/DX2 ! ! D32 D(3,2,11,22) 56.3228 estimate D2E/DX2 ! ! D33 D(15,2,11,22) -62.0059 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -60.418 estimate D2E/DX2 ! ! D35 D(13,3,4,5) 179.0386 estimate D2E/DX2 ! ! D36 D(16,3,4,5) 62.3952 estimate D2E/DX2 ! ! D37 D(2,3,13,23) 178.1942 estimate D2E/DX2 ! ! D38 D(4,3,13,23) -60.5678 estimate D2E/DX2 ! ! D39 D(16,3,13,23) 58.0272 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 58.1654 estimate D2E/DX2 ! ! D41 D(3,4,5,7) -175.0852 estimate D2E/DX2 ! ! D42 D(3,4,5,17) -60.2849 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -48.1672 estimate D2E/DX2 ! ! D44 D(4,5,6,10) -170.9203 estimate D2E/DX2 ! ! D45 D(4,5,6,18) 71.7001 estimate D2E/DX2 ! ! D46 D(7,5,6,1) -170.6241 estimate D2E/DX2 ! ! D47 D(7,5,6,10) 66.6229 estimate D2E/DX2 ! ! D48 D(7,5,6,18) -50.7567 estimate D2E/DX2 ! ! D49 D(17,5,6,1) 70.4129 estimate D2E/DX2 ! ! D50 D(17,5,6,10) -52.3401 estimate D2E/DX2 ! ! D51 D(17,5,6,18) -169.7197 estimate D2E/DX2 ! ! D52 D(4,5,7,8) 58.5265 estimate D2E/DX2 ! ! D53 D(4,5,7,12) -122.0316 estimate D2E/DX2 ! ! D54 D(6,5,7,8) -177.8658 estimate D2E/DX2 ! ! D55 D(6,5,7,12) 1.5761 estimate D2E/DX2 ! ! D56 D(17,5,7,8) -57.7672 estimate D2E/DX2 ! ! D57 D(17,5,7,12) 121.6747 estimate D2E/DX2 ! ! D58 D(1,6,10,21) 57.4739 estimate D2E/DX2 ! ! D59 D(5,6,10,21) -177.7818 estimate D2E/DX2 ! ! D60 D(18,6,10,21) -59.9263 estimate D2E/DX2 ! ! D61 D(5,7,8,19) 179.3791 estimate D2E/DX2 ! ! D62 D(12,7,8,19) -0.1032 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 134 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552683 0.000000 3 C 2.566222 1.549895 0.000000 4 O 2.901714 2.466364 1.441131 0.000000 5 C 2.600072 2.978482 2.450274 1.444108 0.000000 6 C 1.553690 2.593600 2.945297 2.463814 1.560616 7 C 3.910452 4.314105 3.681147 2.344414 1.454934 8 O 4.925553 5.111883 4.156304 2.805117 2.333085 9 O 1.429440 2.442512 3.802572 4.137367 3.815041 10 O 2.441691 3.820194 4.198040 3.696574 2.439124 11 O 2.433343 1.428035 2.447833 3.709719 4.244000 12 O 4.351021 4.974456 4.629562 3.323145 2.361234 13 O 3.806159 2.436362 1.424339 2.316993 3.655845 14 H 1.094118 2.167431 2.927467 3.421931 2.971714 15 H 2.171331 1.093772 2.161045 2.776366 3.436650 16 H 2.910828 2.188624 1.094164 2.088250 2.745321 17 H 2.909284 3.368760 2.706538 2.072021 1.095769 18 H 2.158673 2.947645 3.427932 2.796425 2.173054 19 H 5.708491 5.934106 5.003400 3.621934 3.144200 20 H 1.946704 2.526812 4.020099 4.650284 4.518499 21 H 2.546541 4.044331 4.734362 4.389285 3.274492 22 H 3.269851 1.942163 2.549817 3.909395 4.725306 23 H 4.486706 3.266078 1.931881 2.455479 3.813178 6 7 8 9 10 6 C 0.000000 7 C 2.549346 0.000000 8 O 3.692286 1.225853 0.000000 9 O 2.423579 4.941813 6.063662 0.000000 10 O 1.428822 3.032250 4.154397 2.949846 0.000000 11 O 3.817072 5.644412 6.379872 2.960454 4.835648 12 O 2.824733 1.223930 2.075812 5.095860 3.004311 13 O 4.233676 4.647532 4.905666 4.847457 5.560586 14 H 2.169878 4.333788 5.256929 2.043620 2.576541 15 H 2.950708 4.567383 5.395621 2.589579 4.271004 16 H 3.368530 4.018507 4.364374 4.248965 4.375370 17 H 2.170858 2.052172 2.596314 4.233232 2.614890 18 H 1.094418 2.737854 3.923393 2.542650 2.048650 19 H 4.387192 1.838460 0.881693 6.775005 4.727973 20 H 3.265142 5.751898 6.818458 0.979865 3.813792 21 H 1.940207 3.893572 5.060778 2.542816 0.979660 22 H 4.513857 6.064320 6.679651 3.815165 5.649909 23 H 4.702667 4.624146 4.632856 5.647516 5.964643 11 12 13 14 15 11 O 0.000000 12 O 6.350354 0.000000 13 O 2.940485 5.597399 0.000000 14 H 2.570639 4.875025 4.233555 0.000000 15 H 2.047181 5.069147 2.601161 3.051322 0.000000 16 H 2.649424 5.074584 2.035693 2.855664 3.067017 17 H 4.394265 3.035231 3.980092 2.866489 4.083015 18 H 4.256024 2.667345 4.501847 3.041349 2.892142 19 H 7.230116 2.234468 5.680195 6.066949 6.147375 20 H 2.539878 6.006024 4.922902 2.291003 2.706432 21 H 4.936459 3.705026 6.061693 2.727733 4.388938 22 H 0.980029 6.837988 2.527236 3.483878 2.276766 23 H 3.789433 5.674414 0.980312 4.819979 3.510318 16 17 18 19 20 16 H 0.000000 17 H 2.543512 0.000000 18 H 4.099871 3.059912 0.000000 19 H 5.238455 3.422485 4.498388 0.000000 20 H 4.387557 4.839122 3.453428 7.571279 0.000000 21 H 4.977612 3.524131 2.261559 5.605787 3.410508 22 H 2.809960 4.915403 4.866334 7.521184 3.392258 23 H 2.229120 4.018639 5.027795 5.368542 5.785778 21 22 23 21 H 0.000000 22 H 5.809307 0.000000 23 H 6.580918 3.385313 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177665 1.163192 0.184537 2 6 0 1.862539 -0.168144 -0.226946 3 6 0 1.050326 -1.399034 0.249911 4 8 0 -0.330825 -1.293233 -0.147691 5 6 0 -1.057039 -0.153954 0.362312 6 6 0 -0.354322 1.169372 -0.074175 7 6 0 -2.446240 -0.287476 -0.048936 8 8 0 -3.103907 -1.270146 0.274406 9 8 0 1.764896 2.253627 -0.529193 10 8 0 -0.956768 2.270665 0.608280 11 8 0 3.186302 -0.204808 0.307460 12 8 0 -3.035022 0.552597 -0.716481 13 8 0 1.583222 -2.586287 -0.329046 14 1 0 1.356542 1.335161 1.250146 15 1 0 1.940778 -0.206858 -1.317229 16 1 0 1.122590 -1.509606 1.336073 17 1 0 -1.054915 -0.200682 1.457082 18 1 0 -0.514608 1.311929 -1.147365 19 1 0 -3.947985 -1.344987 0.030860 20 1 0 2.729715 2.201105 -0.366404 21 1 0 -0.505177 3.072442 0.272197 22 1 0 3.567889 -1.062475 0.025935 23 1 0 1.044420 -3.319094 0.036603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1069477 0.6242726 0.4229665 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 907.4582050374 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.136226038 A.U. after 14 cycles Convg = 0.4873D-08 -V/T = 2.0081 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20033 -19.17689 -19.17425 -19.16288 -19.15677 Alpha occ. eigenvalues -- -19.14504 -19.11443 -10.31536 -10.30342 -10.26604 Alpha occ. eigenvalues -- -10.24987 -10.24924 -10.24903 -1.16913 -1.07801 Alpha occ. eigenvalues -- -1.03965 -1.02909 -1.01579 -1.00959 -1.00010 Alpha occ. eigenvalues -- -0.79222 -0.77587 -0.71502 -0.66335 -0.64095 Alpha occ. eigenvalues -- -0.58965 -0.56365 -0.53859 -0.52906 -0.52279 Alpha occ. eigenvalues -- -0.50464 -0.48556 -0.47921 -0.46414 -0.45480 Alpha occ. eigenvalues -- -0.44469 -0.41959 -0.41542 -0.39490 -0.38003 Alpha occ. eigenvalues -- -0.36670 -0.35692 -0.34348 -0.33515 -0.31467 Alpha occ. eigenvalues -- -0.30642 -0.29701 -0.28307 -0.26929 -0.26569 Alpha occ. eigenvalues -- -0.25586 Alpha virt. eigenvalues -- 0.00101 0.05055 0.06273 0.08550 0.08993 Alpha virt. eigenvalues -- 0.10181 0.10750 0.12462 0.14243 0.15633 Alpha virt. eigenvalues -- 0.16076 0.17199 0.17644 0.18610 0.21100 Alpha virt. eigenvalues -- 0.22229 0.23580 0.23926 0.27810 0.28212 Alpha virt. eigenvalues -- 0.30843 0.31843 0.38105 0.40622 0.51332 Alpha virt. eigenvalues -- 0.53250 0.54314 0.56942 0.57507 0.59313 Alpha virt. eigenvalues -- 0.59800 0.61282 0.62369 0.63455 0.64994 Alpha virt. eigenvalues -- 0.66553 0.68629 0.70009 0.72330 0.73198 Alpha virt. eigenvalues -- 0.74402 0.77751 0.78297 0.80192 0.81351 Alpha virt. eigenvalues -- 0.81495 0.82959 0.85092 0.86238 0.87580 Alpha virt. eigenvalues -- 0.87910 0.88264 0.89969 0.90820 0.91734 Alpha virt. eigenvalues -- 0.93535 0.95105 0.96896 0.97209 0.98442 Alpha virt. eigenvalues -- 1.01350 1.02987 1.04766 1.05222 1.07113 Alpha virt. eigenvalues -- 1.11192 1.12281 1.14018 1.18244 1.19212 Alpha virt. eigenvalues -- 1.21076 1.22079 1.25048 1.26759 1.27214 Alpha virt. eigenvalues -- 1.30384 1.34602 1.38632 1.39863 1.41152 Alpha virt. eigenvalues -- 1.41389 1.46981 1.49213 1.52204 1.57142 Alpha virt. eigenvalues -- 1.58977 1.60900 1.63225 1.64923 1.65521 Alpha virt. eigenvalues -- 1.67373 1.68692 1.72480 1.75595 1.76038 Alpha virt. eigenvalues -- 1.77644 1.78505 1.80667 1.82837 1.83676 Alpha virt. eigenvalues -- 1.86101 1.86877 1.89555 1.89833 1.91781 Alpha virt. eigenvalues -- 1.92985 1.95529 1.97671 1.97808 2.01452 Alpha virt. eigenvalues -- 2.02442 2.06126 2.07052 2.07300 2.09615 Alpha virt. eigenvalues -- 2.10886 2.10923 2.13230 2.16194 2.22066 Alpha virt. eigenvalues -- 2.23227 2.25279 2.27247 2.31754 2.32417 Alpha virt. eigenvalues -- 2.39748 2.40549 2.42494 2.43713 2.48289 Alpha virt. eigenvalues -- 2.49979 2.51987 2.53580 2.55324 2.59885 Alpha virt. eigenvalues -- 2.62851 2.63507 2.66570 2.67751 2.71053 Alpha virt. eigenvalues -- 2.78227 2.82913 2.88572 2.90228 2.93964 Alpha virt. eigenvalues -- 2.95308 2.99878 3.01412 3.04374 3.12587 Alpha virt. eigenvalues -- 3.20926 3.66612 3.75600 3.87787 3.90742 Alpha virt. eigenvalues -- 3.95515 4.10045 4.18862 4.31602 4.34967 Alpha virt. eigenvalues -- 4.41514 4.54633 4.60989 4.72378 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.096848 2 C 0.083417 3 C 0.338586 4 O -0.520026 5 C 0.064010 6 C 0.135353 7 C 0.543283 8 O -0.477280 9 O -0.649277 10 O -0.635351 11 O -0.649340 12 O -0.485443 13 O -0.629323 14 H 0.137986 15 H 0.150473 16 H 0.121285 17 H 0.157581 18 H 0.158002 19 H 0.418377 20 H 0.411573 21 H 0.409522 22 H 0.410545 23 H 0.409199 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.234834 2 C 0.233889 3 C 0.459871 4 O -0.520026 5 C 0.221592 6 C 0.293355 7 C 0.543283 8 O -0.058902 9 O -0.237704 10 O -0.225828 11 O -0.238796 12 O -0.485443 13 O -0.220124 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 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2512.7270 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2194 Y= -2.9128 Z= 1.5876 Tot= 3.5344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.141158405 RMS 0.018766518 Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00401 0.00472 0.01241 0.01302 0.01311 Eigenvalues --- 0.01321 0.01362 0.01370 0.01949 0.02784 Eigenvalues --- 0.02962 0.03995 0.04215 0.04523 0.04656 Eigenvalues --- 0.04909 0.05186 0.05351 0.05574 0.06024 Eigenvalues --- 0.06841 0.07178 0.07411 0.08617 0.09353 Eigenvalues --- 0.11837 0.12184 0.14887 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16974 0.17803 Eigenvalues --- 0.19314 0.19559 0.20179 0.25000 0.25000 Eigenvalues --- 0.25776 0.26731 0.26912 0.27351 0.34154 Eigenvalues --- 0.34307 0.34336 0.34341 0.34380 0.37601 Eigenvalues --- 0.37606 0.38114 0.41070 0.41159 0.41273 Eigenvalues --- 0.41814 0.51324 0.51379 0.51411 0.51451 Eigenvalues --- 0.76402 0.92836 0.936631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.108D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.838D-01. Angle between NR and scaled steps= 57.38 degrees. Angle between quadratic step and forces= 26.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03199097 RMS(Int)= 0.00108819 Iteration 2 RMS(Cart)= 0.00173504 RMS(Int)= 0.00005329 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00005320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93415 -0.01613 0.00000 -0.03488 -0.03491 2.89923 R2 2.93605 -0.01496 0.00000 -0.03188 -0.03190 2.90415 R3 2.70125 -0.00350 0.00000 -0.00589 -0.00589 2.69536 R4 2.06758 0.00442 0.00000 0.00839 0.00839 2.07598 R5 2.92888 -0.01645 0.00000 -0.03568 -0.03570 2.89318 R6 2.69860 -0.00170 0.00000 -0.00285 -0.00285 2.69574 R7 2.06693 0.00377 0.00000 0.00715 0.00715 2.07408 R8 2.72334 -0.01561 0.00000 -0.02773 -0.02771 2.69563 R9 2.69161 -0.01733 0.00000 -0.02879 -0.02879 2.66282 R10 2.06767 0.00602 0.00000 0.01143 0.01143 2.07910 R11 2.72897 -0.00857 0.00000 -0.01516 -0.01513 2.71383 R12 2.94914 -0.01735 0.00000 -0.03854 -0.03852 2.91062 R13 2.74943 0.03772 0.00000 0.06738 0.06738 2.81680 R14 2.07070 0.00674 0.00000 0.01284 0.01284 2.08354 R15 2.70008 -0.00611 0.00000 -0.01026 -0.01026 2.68982 R16 2.06815 0.00254 0.00000 0.00482 0.00482 2.07297 R17 2.31653 0.14116 0.00000 0.12693 0.12693 2.44345 R18 2.31289 0.01766 0.00000 0.01576 0.01576 2.32865 R19 1.66616 0.11329 0.00000 0.11953 0.11953 1.78569 R20 1.85168 -0.00819 0.00000 -0.01173 -0.01173 1.83994 R21 1.85129 -0.00820 0.00000 -0.01174 -0.01174 1.83955 R22 1.85199 -0.00820 0.00000 -0.01175 -0.01175 1.84024 R23 1.85252 -0.00845 0.00000 -0.01212 -0.01212 1.84040 A1 1.97601 0.00209 0.00000 0.00442 0.00444 1.98044 A2 1.91831 0.00442 0.00000 0.01201 0.01202 1.93033 A3 1.89733 -0.00254 0.00000 -0.00582 -0.00587 1.89146 A4 1.89536 -0.00707 0.00000 -0.02162 -0.02160 1.87376 A5 1.89944 -0.00016 0.00000 -0.00134 -0.00130 1.89814 A6 1.87469 0.00336 0.00000 0.01289 0.01284 1.88753 A7 1.94795 -0.00144 0.00000 -0.00391 -0.00396 1.94399 A8 1.90893 -0.00637 0.00000 -0.01931 -0.01926 1.88967 A9 1.90294 0.00192 0.00000 0.00303 0.00309 1.90603 A10 1.92864 0.00421 0.00000 0.00908 0.00897 1.93761 A11 1.89238 -0.00148 0.00000 -0.00291 -0.00295 1.88942 A12 1.88159 0.00339 0.00000 0.01488 0.01486 1.89645 A13 1.93804 0.00250 0.00000 0.00392 0.00389 1.94193 A14 1.91863 -0.00891 0.00000 -0.02596 -0.02595 1.89268 A15 1.92951 -0.00101 0.00000 -0.00289 -0.00280 1.92671 A16 1.88348 0.00067 0.00000 0.00069 0.00058 1.88406 A17 1.92260 -0.00073 0.00000 -0.00149 -0.00155 1.92105 A18 1.86979 0.00761 0.00000 0.02635 0.02633 1.89612 A19 2.02911 -0.00893 0.00000 -0.02522 -0.02512 2.00399 A20 1.92170 0.00553 0.00000 0.01394 0.01383 1.93553 A21 1.88382 -0.00350 0.00000 -0.01181 -0.01179 1.87203 A22 1.89465 0.00056 0.00000 0.00434 0.00435 1.89900 A23 2.01385 -0.00662 0.00000 -0.01942 -0.01944 1.99441 A24 1.89096 -0.00097 0.00000 -0.00279 -0.00276 1.88820 A25 1.85494 0.00530 0.00000 0.01699 0.01701 1.87196 A26 1.97583 -0.00535 0.00000 -0.01485 -0.01486 1.96097 A27 1.91695 0.00136 0.00000 0.00167 0.00148 1.91843 A28 1.88411 0.00214 0.00000 0.00656 0.00651 1.89062 A29 1.90724 -0.00132 0.00000 -0.00773 -0.00779 1.89945 A30 1.89523 0.00067 0.00000 0.00106 0.00109 1.89632 A31 1.88202 0.00294 0.00000 0.01498 0.01496 1.89698 A32 2.10746 -0.04347 0.00000 -0.10021 -0.10021 2.00725 A33 2.15376 -0.01098 0.00000 -0.02531 -0.02531 2.12844 A34 2.02193 0.05445 0.00000 0.12552 0.12552 2.14746 A35 2.10458 -0.03316 0.00000 -0.09646 -0.09646 2.00812 A36 1.85528 -0.00134 0.00000 -0.00391 -0.00391 1.85137 A37 1.84689 -0.00065 0.00000 -0.00190 -0.00190 1.84499 A38 1.85032 0.00063 0.00000 0.00182 0.00182 1.85214 A39 1.83988 0.00371 0.00000 0.01080 0.01080 1.85068 D1 -0.77986 -0.00130 0.00000 -0.00848 -0.00845 -0.78831 D2 -2.91946 -0.00124 0.00000 -0.00395 -0.00398 -2.92345 D3 1.31020 -0.00278 0.00000 -0.01256 -0.01257 1.29763 D4 -2.90270 0.00315 0.00000 0.00759 0.00761 -2.89509 D5 1.24088 0.00321 0.00000 0.01212 0.01208 1.25296 D6 -0.81264 0.00167 0.00000 0.00351 0.00349 -0.80915 D7 1.33318 -0.00193 0.00000 -0.01139 -0.01135 1.32183 D8 -0.80643 -0.00187 0.00000 -0.00686 -0.00688 -0.81331 D9 -2.85995 -0.00341 0.00000 -0.01547 -0.01547 -2.87542 D10 0.76441 0.00007 0.00000 0.00451 0.00448 0.76889 D11 2.90146 -0.00438 0.00000 -0.01465 -0.01467 2.88679 D12 -1.33401 0.00111 0.00000 0.00797 0.00797 -1.32605 D13 2.90008 0.00202 0.00000 0.00724 0.00720 2.90729 D14 -1.24605 -0.00243 0.00000 -0.01192 -0.01194 -1.25800 D15 0.80166 0.00306 0.00000 0.01069 0.01069 0.81235 D16 -1.34744 0.00204 0.00000 0.00995 0.00996 -1.33748 D17 0.78961 -0.00241 0.00000 -0.00921 -0.00919 0.78042 D18 2.83732 0.00308 0.00000 0.01341 0.01344 2.85077 D19 -0.94056 -0.00063 0.00000 -0.00500 -0.00510 -0.94566 D20 -3.11087 -0.00141 0.00000 -0.00394 -0.00394 -3.11482 D21 1.12081 0.00070 0.00000 0.00208 0.00219 1.12300 D22 0.89202 0.00465 0.00000 0.01571 0.01572 0.90774 D23 2.97499 0.00132 0.00000 0.00231 0.00234 2.97733 D24 -1.24748 0.00456 0.00000 0.01692 0.01697 -1.23051 D25 3.02030 -0.00153 0.00000 -0.00527 -0.00531 3.01499 D26 -1.17992 -0.00486 0.00000 -0.01867 -0.01869 -1.19861 D27 0.88080 -0.00162 0.00000 -0.00406 -0.00406 0.87674 D28 -1.20426 0.00412 0.00000 0.01625 0.01623 -1.18803 D29 0.87871 0.00079 0.00000 0.00285 0.00285 0.88156 D30 2.93943 0.00402 0.00000 0.01746 0.01748 2.95690 D31 3.13411 -0.00083 0.00000 -0.00183 -0.00183 3.13228 D32 0.98302 0.00251 0.00000 0.01013 0.01022 0.99324 D33 -1.08221 -0.00012 0.00000 -0.00039 -0.00049 -1.08270 D34 -1.05449 -0.00182 0.00000 -0.00706 -0.00706 -1.06155 D35 3.12481 0.00719 0.00000 0.02204 0.02207 -3.13631 D36 1.08900 -0.00190 0.00000 -0.00908 -0.00904 1.07996 D37 3.11008 0.00001 0.00000 0.00245 0.00229 3.11236 D38 -1.05711 -0.00185 0.00000 -0.00785 -0.00786 -1.06497 D39 1.01277 0.00173 0.00000 0.00488 0.00506 1.01782 D40 1.01518 0.00363 0.00000 0.01248 0.01261 1.02778 D41 -3.05581 -0.00342 0.00000 -0.01083 -0.01084 -3.06665 D42 -1.05217 0.00126 0.00000 0.00518 0.00516 -1.04701 D43 -0.84068 -0.00375 0.00000 -0.01396 -0.01397 -0.85465 D44 -2.98312 -0.00083 0.00000 -0.00016 -0.00025 -2.98337 D45 1.25140 -0.00399 0.00000 -0.01438 -0.01442 1.23699 D46 -2.97795 0.00138 0.00000 0.00494 0.00502 -2.97293 D47 1.16279 0.00430 0.00000 0.01874 0.01874 1.18153 D48 -0.88587 0.00114 0.00000 0.00451 0.00457 -0.88130 D49 1.22894 -0.00045 0.00000 -0.00232 -0.00229 1.22665 D50 -0.91351 0.00247 0.00000 0.01148 0.01143 -0.90208 D51 -2.96217 -0.00069 0.00000 -0.00274 -0.00274 -2.96490 D52 1.02148 0.00096 0.00000 0.00610 0.00598 1.02746 D53 -2.12985 0.00106 0.00000 0.00644 0.00634 -2.12351 D54 -3.10434 0.00080 0.00000 0.00145 0.00157 -3.10277 D55 0.02751 0.00091 0.00000 0.00179 0.00194 0.02944 D56 -1.00823 -0.00067 0.00000 -0.00178 -0.00181 -1.01004 D57 2.12362 -0.00057 0.00000 -0.00144 -0.00145 2.12217 D58 1.00311 0.00410 0.00000 0.01441 0.01443 1.01754 D59 -3.10288 -0.00262 0.00000 -0.00843 -0.00842 -3.11130 D60 -1.04591 -0.00089 0.00000 -0.00294 -0.00298 -1.04889 D61 3.13076 0.00023 0.00000 0.00131 0.00128 3.13203 D62 -0.00180 0.00044 0.00000 0.00170 0.00174 -0.00007 Item Value Threshold Converged? Maximum Force 0.141158 0.002500 NO RMS Force 0.018767 0.001667 NO Maximum Displacement 0.108252 0.010000 NO RMS Displacement 0.032033 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534209 0.000000 3 C 2.531901 1.531004 0.000000 4 O 2.875808 2.441900 1.426465 0.000000 5 C 2.556308 2.932786 2.411847 1.436099 0.000000 6 C 1.536812 2.567827 2.915477 2.452079 1.540233 7 C 3.894629 4.297845 3.676182 2.356791 1.490588 8 O 4.901998 5.064069 4.091291 2.767663 2.350156 9 O 1.426322 2.434756 3.773154 4.105892 3.761400 10 O 2.424513 3.787843 4.154092 3.673472 2.411137 11 O 2.400207 1.426525 2.438341 3.688606 4.191933 12 O 4.309996 4.934992 4.610605 3.328415 2.384195 13 O 3.745352 2.386315 1.409102 2.293298 3.613795 14 H 1.098559 2.150139 2.886855 3.393091 2.925042 15 H 2.160183 1.097557 2.145085 2.746093 3.392112 16 H 2.870592 2.174462 1.100210 2.079016 2.699966 17 H 2.864969 3.324036 2.669703 2.073355 1.102562 18 H 2.150623 2.927186 3.402131 2.782508 2.157851 19 H 5.730983 5.938085 4.997400 3.637033 3.204379 20 H 1.936882 2.522629 3.995544 4.619638 4.463138 21 H 2.535607 4.017491 4.692530 4.364945 3.241068 22 H 3.235204 1.937702 2.549940 3.896332 4.681629 23 H 4.438316 3.221719 1.921521 2.443671 3.793999 6 7 8 9 10 6 C 0.000000 7 C 2.545899 0.000000 8 O 3.709890 1.293020 0.000000 9 O 2.388335 4.903211 6.042113 0.000000 10 O 1.423390 3.016015 4.175469 2.917546 0.000000 11 O 3.778488 5.626490 6.320719 2.941713 4.783368 12 O 2.799096 1.232269 2.219878 5.020136 2.974912 13 O 4.184845 4.638659 4.835375 4.789242 5.500985 14 H 2.157379 4.320104 5.218478 2.053603 2.556334 15 H 2.925752 4.540964 5.353070 2.587100 4.245513 16 H 3.330638 4.011886 4.280219 4.215192 4.313661 17 H 2.155921 2.100592 2.599810 4.180529 2.579852 18 H 1.096966 2.720039 3.954413 2.512164 2.056700 19 H 4.439150 1.897305 0.944947 6.791658 4.778448 20 H 3.226791 5.715391 6.787446 0.973657 3.774320 21 H 1.929768 3.867950 5.080873 2.516326 0.973449 22 H 4.479723 6.056402 6.621355 3.793214 5.600374 23 H 4.671012 4.636262 4.566566 5.597445 5.923419 11 12 13 14 15 11 O 0.000000 12 O 6.305701 0.000000 13 O 2.908184 5.574890 0.000000 14 H 2.529675 4.841609 4.170074 0.000000 15 H 2.059472 5.017422 2.546825 3.044798 0.000000 16 H 2.639175 5.055786 2.046224 2.797528 3.059829 17 H 4.334855 3.074904 3.943731 2.806625 4.044790 18 H 4.226400 2.620681 4.453040 3.039209 2.866534 19 H 7.227599 2.371700 5.667149 6.079961 6.148850 20 H 2.527165 5.930748 4.867875 2.296332 2.707140 21 H 4.887253 3.656214 6.000690 2.715685 4.370790 22 H 0.973812 6.806373 2.510012 3.437704 2.288803 23 H 3.756243 5.679159 0.973900 4.768963 3.455168 16 17 18 19 20 16 H 0.000000 17 H 2.485932 0.000000 18 H 4.070511 3.052370 0.000000 19 H 5.219505 3.479419 4.552733 0.000000 20 H 4.361448 4.783371 3.418104 7.582881 0.000000 21 H 4.918157 3.482894 2.267683 5.653341 3.374179 22 H 2.810450 4.863195 4.841510 7.521271 3.372624 23 H 2.248980 4.008913 4.991876 5.359670 5.737009 21 22 23 21 H 0.000000 22 H 5.762010 0.000000 23 H 6.536184 3.358413 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172916 1.136349 0.185537 2 6 0 1.839420 -0.182088 -0.228336 3 6 0 1.027168 -1.390666 0.244483 4 8 0 -0.337218 -1.286739 -0.158571 5 6 0 -1.033497 -0.142731 0.359908 6 6 0 -0.341851 1.163820 -0.072372 7 6 0 -2.455016 -0.256085 -0.074011 8 8 0 -3.062939 -1.327208 0.319723 9 8 0 1.745473 2.232729 -0.524763 10 8 0 -0.933706 2.251140 0.630111 11 8 0 3.157716 -0.206970 0.316138 12 8 0 -3.002445 0.617560 -0.748958 13 8 0 1.567558 -2.549901 -0.346888 14 1 0 1.351492 1.292853 1.258127 15 1 0 1.910726 -0.222649 -1.322824 16 1 0 1.091097 -1.491378 1.338207 17 1 0 -1.023070 -0.189467 1.461430 18 1 0 -0.506119 1.308707 -1.147248 19 1 0 -3.966516 -1.395949 0.051862 20 1 0 2.705319 2.183091 -0.369070 21 1 0 -0.485084 3.051113 0.303947 22 1 0 3.547095 -1.056703 0.042924 23 1 0 1.044716 -3.296109 -0.002953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1127801 0.6344494 0.4299039 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 910.3849665510 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.171730531 A.U. after 13 cycles Convg = 0.3394D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.042497747 RMS 0.006304329 Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.76D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00403 0.00477 0.01242 0.01302 0.01311 Eigenvalues --- 0.01321 0.01362 0.01370 0.02033 0.02826 Eigenvalues --- 0.03017 0.03995 0.04324 0.04605 0.04696 Eigenvalues --- 0.04943 0.05297 0.05383 0.05635 0.06110 Eigenvalues --- 0.06808 0.07099 0.07381 0.08552 0.09256 Eigenvalues --- 0.11712 0.12056 0.14677 0.15478 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16873 0.17678 Eigenvalues --- 0.19169 0.19509 0.20071 0.24376 0.25722 Eigenvalues --- 0.26541 0.26859 0.27171 0.30005 0.34185 Eigenvalues --- 0.34295 0.34312 0.34342 0.34381 0.36670 Eigenvalues --- 0.37597 0.38061 0.41086 0.41161 0.41276 Eigenvalues --- 0.41751 0.51311 0.51371 0.51409 0.51443 Eigenvalues --- 0.70099 0.85085 1.005951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.43326 -0.43326 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.05098454 RMS(Int)= 0.00109039 Iteration 2 RMS(Cart)= 0.00160597 RMS(Int)= 0.00022553 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00022553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89923 -0.00656 -0.00619 -0.00873 -0.01528 2.88396 R2 2.90415 -0.00512 -0.00566 -0.00325 -0.00902 2.89514 R3 2.69536 0.00010 -0.00104 0.00140 0.00036 2.69572 R4 2.07598 0.00193 0.00149 0.00137 0.00286 2.07883 R5 2.89318 -0.00532 -0.00633 -0.00450 -0.01101 2.88217 R6 2.69574 -0.00025 -0.00051 0.00025 -0.00025 2.69549 R7 2.07408 0.00155 0.00127 0.00100 0.00227 2.07635 R8 2.69563 -0.00616 -0.00491 -0.00280 -0.00760 2.68803 R9 2.66282 -0.00670 -0.00511 -0.00325 -0.00835 2.65446 R10 2.07910 0.00316 0.00203 0.00277 0.00480 2.08389 R11 2.71383 -0.00377 -0.00268 0.00008 -0.00226 2.71157 R12 2.91062 -0.00659 -0.00683 -0.00191 -0.00853 2.90209 R13 2.81680 0.01872 0.01195 0.01423 0.02618 2.84298 R14 2.08354 0.00190 0.00228 0.00030 0.00258 2.08612 R15 2.68982 -0.00212 -0.00182 -0.00081 -0.00263 2.68719 R16 2.07297 0.00111 0.00085 0.00079 0.00165 2.07461 R17 2.44345 0.04250 0.02251 0.00520 0.02771 2.47116 R18 2.32865 -0.02333 0.00279 -0.01730 -0.01450 2.31415 R19 1.78569 0.02799 0.02120 0.00020 0.02139 1.80709 R20 1.83994 -0.00223 -0.00208 -0.00021 -0.00229 1.83765 R21 1.83955 -0.00246 -0.00208 -0.00048 -0.00256 1.83699 R22 1.84024 -0.00239 -0.00208 -0.00040 -0.00248 1.83776 R23 1.84040 -0.00251 -0.00215 -0.00046 -0.00261 1.83779 A1 1.98044 0.00055 0.00079 -0.01481 -0.01509 1.96536 A2 1.93033 0.00258 0.00213 0.01100 0.01350 1.94383 A3 1.89146 -0.00124 -0.00104 -0.00273 -0.00381 1.88765 A4 1.87376 -0.00333 -0.00383 0.00056 -0.00280 1.87096 A5 1.89814 -0.00028 -0.00023 -0.00645 -0.00653 1.89161 A6 1.88753 0.00180 0.00228 0.01358 0.01564 1.90317 A7 1.94399 -0.00061 -0.00070 -0.01954 -0.02137 1.92262 A8 1.88967 -0.00353 -0.00342 -0.00317 -0.00609 1.88358 A9 1.90603 0.00094 0.00055 -0.00013 0.00053 1.90656 A10 1.93761 0.00199 0.00159 0.00659 0.00836 1.94597 A11 1.88942 -0.00096 -0.00052 -0.00171 -0.00215 1.88727 A12 1.89645 0.00228 0.00264 0.01886 0.02128 1.91773 A13 1.94193 0.00086 0.00069 -0.01248 -0.01240 1.92953 A14 1.89268 -0.00447 -0.00460 -0.00362 -0.00797 1.88470 A15 1.92671 -0.00077 -0.00050 -0.00230 -0.00277 1.92393 A16 1.88406 0.00087 0.00010 0.00528 0.00554 1.88960 A17 1.92105 -0.00073 -0.00028 -0.00463 -0.00499 1.91605 A18 1.89612 0.00431 0.00467 0.01876 0.02335 1.91947 A19 2.00399 -0.00401 -0.00445 -0.00436 -0.00916 1.99483 A20 1.93553 0.00255 0.00245 0.00348 0.00567 1.94120 A21 1.87203 -0.00222 -0.00209 -0.00959 -0.01162 1.86041 A22 1.89900 0.00099 0.00077 0.01045 0.01123 1.91022 A23 1.99441 -0.00317 -0.00345 -0.00777 -0.01120 1.98320 A24 1.88820 -0.00034 -0.00049 0.00039 -0.00011 1.88810 A25 1.87196 0.00237 0.00302 0.00406 0.00709 1.87904 A26 1.96097 -0.00259 -0.00263 -0.01489 -0.01811 1.94286 A27 1.91843 0.00082 0.00026 -0.00264 -0.00253 1.91590 A28 1.89062 0.00071 0.00115 0.00501 0.00622 1.89685 A29 1.89945 -0.00170 -0.00138 -0.00902 -0.01034 1.88910 A30 1.89632 0.00060 0.00019 0.00251 0.00282 1.89914 A31 1.89698 0.00234 0.00265 0.02043 0.02301 1.91999 A32 2.00725 -0.01466 -0.01777 -0.00773 -0.02551 1.98173 A33 2.12844 0.00950 -0.00449 0.02905 0.02454 2.15299 A34 2.14746 0.00516 0.02226 -0.02124 0.00101 2.14846 A35 2.00812 -0.02234 -0.01710 -0.04919 -0.06630 1.94182 A36 1.85137 0.00071 -0.00069 0.00392 0.00323 1.85460 A37 1.84499 0.00043 -0.00034 0.00223 0.00190 1.84689 A38 1.85214 0.00107 0.00032 0.00330 0.00362 1.85576 A39 1.85068 0.00423 0.00192 0.01185 0.01376 1.86444 D1 -0.78831 -0.00092 -0.00150 -0.08446 -0.08574 -0.87405 D2 -2.92345 -0.00064 -0.00071 -0.07809 -0.07877 -3.00222 D3 1.29763 -0.00188 -0.00223 -0.09882 -0.10109 1.19653 D4 -2.89509 0.00113 0.00135 -0.08291 -0.08134 -2.97642 D5 1.25296 0.00141 0.00214 -0.07654 -0.07437 1.17859 D6 -0.80915 0.00017 0.00062 -0.09726 -0.09669 -0.90584 D7 1.32183 -0.00180 -0.00201 -0.10415 -0.10607 1.21576 D8 -0.81331 -0.00152 -0.00122 -0.09778 -0.09911 -0.91242 D9 -2.87542 -0.00276 -0.00274 -0.11850 -0.12143 -2.99685 D10 0.76889 0.00051 0.00079 0.05791 0.05841 0.82730 D11 2.88679 -0.00283 -0.00260 0.03452 0.03177 2.91856 D12 -1.32605 0.00089 0.00141 0.06068 0.06200 -1.26404 D13 2.90729 0.00175 0.00128 0.06267 0.06378 2.97107 D14 -1.25800 -0.00159 -0.00212 0.03928 0.03714 -1.22086 D15 0.81235 0.00214 0.00190 0.06544 0.06737 0.87972 D16 -1.33748 0.00192 0.00177 0.07560 0.07728 -1.26020 D17 0.78042 -0.00141 -0.00163 0.05221 0.05064 0.83106 D18 2.85077 0.00231 0.00238 0.07837 0.08087 2.93163 D19 -0.94566 -0.00081 -0.00090 -0.02323 -0.02461 -0.97027 D20 -3.11482 -0.00090 -0.00070 -0.01218 -0.01250 -3.12731 D21 1.12300 0.00026 0.00039 -0.01196 -0.01147 1.11152 D22 0.90774 0.00228 0.00279 0.06244 0.06491 0.97265 D23 2.97733 0.00107 0.00042 0.05926 0.05958 3.03690 D24 -1.23051 0.00315 0.00301 0.07855 0.08150 -1.14901 D25 3.01499 -0.00126 -0.00094 0.04964 0.04843 3.06343 D26 -1.19861 -0.00247 -0.00331 0.04647 0.04310 -1.15551 D27 0.87674 -0.00039 -0.00072 0.06575 0.06503 0.94176 D28 -1.18803 0.00211 0.00288 0.07557 0.07831 -1.10971 D29 0.88156 0.00090 0.00051 0.07240 0.07298 0.95454 D30 2.95690 0.00298 0.00310 0.09168 0.09491 3.05181 D31 3.13228 -0.00024 -0.00032 0.00545 0.00472 3.13699 D32 0.99324 0.00160 0.00181 0.02771 0.03006 1.02330 D33 -1.08270 0.00017 -0.00009 0.01406 0.01385 -1.06885 D34 -1.06155 -0.00093 -0.00125 -0.01321 -0.01428 -1.07583 D35 -3.13631 0.00348 0.00391 -0.00479 -0.00078 -3.13709 D36 1.07996 -0.00183 -0.00160 -0.02790 -0.02948 1.05048 D37 3.11236 -0.00006 0.00041 0.00453 0.00508 3.11744 D38 -1.06497 -0.00109 -0.00139 -0.00947 -0.01114 -1.07611 D39 1.01782 0.00096 0.00090 -0.00148 -0.00045 1.01737 D40 1.02778 0.00224 0.00224 -0.00987 -0.00761 1.02018 D41 -3.06665 -0.00159 -0.00192 -0.02396 -0.02588 -3.09253 D42 -1.04701 0.00052 0.00091 -0.01895 -0.01807 -1.06508 D43 -0.85465 -0.00234 -0.00248 -0.01142 -0.01373 -0.86838 D44 -2.98337 -0.00049 -0.00004 0.00802 0.00792 -2.97545 D45 1.23699 -0.00267 -0.00256 -0.01279 -0.01538 1.22161 D46 -2.97293 0.00092 0.00089 0.00414 0.00520 -2.96773 D47 1.18153 0.00277 0.00332 0.02358 0.02686 1.20838 D48 -0.88130 0.00059 0.00081 0.00277 0.00356 -0.87774 D49 1.22665 0.00016 -0.00041 0.00365 0.00337 1.23002 D50 -0.90208 0.00201 0.00203 0.02308 0.02502 -0.87705 D51 -2.96490 -0.00017 -0.00049 0.00227 0.00173 -2.96318 D52 1.02746 0.00099 0.00106 0.02085 0.02185 1.04931 D53 -2.12351 0.00131 0.00112 0.02982 0.03092 -2.09259 D54 -3.10277 0.00050 0.00028 0.01298 0.01330 -3.08947 D55 0.02944 0.00082 0.00034 0.02195 0.02236 0.05181 D56 -1.01004 -0.00023 -0.00032 0.01150 0.01115 -0.99889 D57 2.12217 0.00009 -0.00026 0.02047 0.02022 2.14239 D58 1.01754 0.00231 0.00256 0.01724 0.02000 1.03754 D59 -3.11130 -0.00151 -0.00149 -0.00896 -0.01059 -3.12189 D60 -1.04889 -0.00043 -0.00053 0.00054 -0.00005 -1.04894 D61 3.13203 0.00056 0.00023 0.00897 0.00914 3.14118 D62 -0.00007 0.00022 0.00031 -0.00040 -0.00004 -0.00011 Item Value Threshold Converged? Maximum Force 0.042498 0.002500 NO RMS Force 0.006304 0.001667 NO Maximum Displacement 0.246096 0.010000 NO RMS Displacement 0.051338 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526125 0.000000 3 C 2.501888 1.525177 0.000000 4 O 2.860503 2.423404 1.422443 0.000000 5 C 2.533033 2.910211 2.400380 1.434901 0.000000 6 C 1.532040 2.544352 2.902447 2.452095 1.535721 7 C 3.883085 4.271737 3.673552 2.356958 1.504439 8 O 4.884084 5.040353 4.083272 2.760917 2.354811 9 O 1.426513 2.439425 3.765607 4.120056 3.749287 10 O 2.417274 3.769799 4.132600 3.664326 2.397372 11 O 2.388165 1.426392 2.440307 3.680815 4.189857 12 O 4.321577 4.904844 4.602019 3.321887 2.406034 13 O 3.717393 2.371147 1.404681 2.291070 3.605040 14 H 1.100071 2.141354 2.799204 3.320075 2.857234 15 H 2.154376 1.098757 2.139275 2.688350 3.317197 16 H 2.797544 2.169230 1.102748 2.073921 2.670379 17 H 2.841809 3.329871 2.675435 2.081439 1.103927 18 H 2.151710 2.878216 3.380964 2.778852 2.156629 19 H 5.701799 5.902131 4.990802 3.627004 3.200215 20 H 1.938410 2.544950 3.989430 4.632769 4.448925 21 H 2.538818 4.002899 4.674162 4.360880 3.229325 22 H 3.224308 1.939146 2.570513 3.894028 4.684532 23 H 4.415201 3.213109 1.926066 2.458186 3.803915 6 7 8 9 10 6 C 0.000000 7 C 2.544380 0.000000 8 O 3.710465 1.307682 0.000000 9 O 2.382115 4.903465 6.042805 0.000000 10 O 1.421997 3.013241 4.168857 2.885476 0.000000 11 O 3.763875 5.622062 6.320526 2.898827 4.781002 12 O 2.820304 1.224594 2.226791 5.047174 3.019614 13 O 4.173507 4.637428 4.830297 4.795602 5.480800 14 H 2.149472 4.276194 5.147856 2.066191 2.562553 15 H 2.853004 4.441696 5.267136 2.634174 4.183150 16 H 3.287937 4.006955 4.272859 4.147646 4.253383 17 H 2.152901 2.118896 2.599307 4.148279 2.553238 18 H 1.097838 2.713530 3.960216 2.539138 2.072574 19 H 4.419597 1.879167 0.956269 6.775708 4.754533 20 H 3.221170 5.714683 6.784362 0.972443 3.743113 21 H 1.928905 3.863213 5.076075 2.486191 0.972095 22 H 4.463981 6.052191 6.625543 3.760956 5.596698 23 H 4.674881 4.659593 4.582926 5.605524 5.916181 11 12 13 14 15 11 O 0.000000 12 O 6.291775 0.000000 13 O 2.876438 5.560680 0.000000 14 H 2.554322 4.842299 4.082057 0.000000 15 H 2.075484 4.901472 2.560590 3.048276 0.000000 16 H 2.667815 5.045618 2.060978 2.646333 3.060860 17 H 4.374329 3.103309 3.947027 2.726264 4.005510 18 H 4.172802 2.631438 4.435248 3.044769 2.754182 19 H 7.218262 2.327016 5.666771 6.009764 6.038654 20 H 2.488099 5.954980 4.875720 2.307908 2.804966 21 H 4.877948 3.695837 5.984926 2.754203 4.321446 22 H 0.972500 6.781837 2.491320 3.451274 2.304265 23 H 3.736065 5.687447 0.972518 4.673484 3.461955 16 17 18 19 20 16 H 0.000000 17 H 2.469283 0.000000 18 H 4.027917 3.052329 0.000000 19 H 5.224246 3.483599 4.528771 0.000000 20 H 4.292127 4.749430 3.439785 7.566599 0.000000 21 H 4.856528 3.457421 2.287208 5.627056 3.346915 22 H 2.882400 4.914645 4.779998 7.516306 3.349447 23 H 2.276437 4.026460 4.992851 5.389378 5.740523 21 22 23 21 H 0.000000 22 H 5.749848 0.000000 23 H 6.531859 3.352469 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175602 1.111129 0.201456 2 6 0 1.813053 -0.196057 -0.261120 3 6 0 1.015147 -1.384809 0.264599 4 8 0 -0.347022 -1.287212 -0.133288 5 6 0 -1.027253 -0.128037 0.369245 6 6 0 -0.329476 1.164234 -0.079732 7 6 0 -2.455182 -0.234009 -0.092411 8 8 0 -3.066607 -1.305086 0.342313 9 8 0 1.765942 2.235750 -0.447901 10 8 0 -0.912462 2.252853 0.625331 11 8 0 3.158636 -0.219588 0.211584 12 8 0 -2.995739 0.601191 -0.806463 13 8 0 1.555579 -2.552894 -0.298109 14 1 0 1.329121 1.202030 1.286963 15 1 0 1.802062 -0.235538 -1.359112 16 1 0 1.080274 -1.431438 1.364435 17 1 0 -1.029369 -0.152765 1.472894 18 1 0 -0.481184 1.291708 -1.159539 19 1 0 -3.969952 -1.339288 0.030468 20 1 0 2.720802 2.181472 -0.271997 21 1 0 -0.459866 3.050355 0.302660 22 1 0 3.540216 -1.061179 -0.091527 23 1 0 1.049925 -3.300167 0.064782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1188849 0.6365108 0.4315023 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.0300224601 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.178358927 A.U. after 12 cycles Convg = 0.4355D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.031319941 RMS 0.004189017 Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00445 0.00521 0.01241 0.01306 0.01312 Eigenvalues --- 0.01325 0.01342 0.01370 0.02020 0.02867 Eigenvalues --- 0.03074 0.03992 0.04483 0.04706 0.04792 Eigenvalues --- 0.05012 0.05393 0.05452 0.05806 0.06197 Eigenvalues --- 0.06675 0.06946 0.07211 0.08498 0.09167 Eigenvalues --- 0.11333 0.11800 0.14453 0.15202 0.16000 Eigenvalues --- 0.16000 0.16011 0.16042 0.16656 0.17456 Eigenvalues --- 0.19002 0.19400 0.19967 0.24133 0.25683 Eigenvalues --- 0.26779 0.26821 0.27482 0.30190 0.34173 Eigenvalues --- 0.34304 0.34320 0.34348 0.34388 0.35895 Eigenvalues --- 0.37605 0.38321 0.41120 0.41169 0.41425 Eigenvalues --- 0.41600 0.51321 0.51373 0.51418 0.51472 Eigenvalues --- 0.64726 0.83681 1.009491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.722 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.43098 -1.43098 Cosine: 0.722 > 0.500 Length: 1.383 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.05625315 RMS(Int)= 0.00243892 Iteration 2 RMS(Cart)= 0.00243294 RMS(Int)= 0.00061774 Iteration 3 RMS(Cart)= 0.00001012 RMS(Int)= 0.00061768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88396 -0.00292 -0.02186 0.00923 -0.01363 2.87033 R2 2.89514 -0.00201 -0.01290 0.00656 -0.00670 2.88844 R3 2.69572 -0.00175 0.00052 -0.01083 -0.01032 2.68540 R4 2.07883 0.00134 0.00409 0.00213 0.00622 2.08505 R5 2.88217 -0.00124 -0.01575 0.01649 0.00028 2.88245 R6 2.69549 -0.00156 -0.00036 -0.00851 -0.00887 2.68662 R7 2.07635 0.00086 0.00324 0.00015 0.00340 2.07975 R8 2.68803 -0.00229 -0.01088 0.00668 -0.00385 2.68418 R9 2.65446 -0.00515 -0.01195 -0.00934 -0.02130 2.63317 R10 2.08389 0.00172 0.00686 0.00017 0.00704 2.09093 R11 2.71157 -0.00279 -0.00324 -0.00723 -0.00947 2.70210 R12 2.90209 -0.00321 -0.01220 0.00151 -0.01014 2.89195 R13 2.84298 0.01146 0.03746 0.00952 0.04698 2.88996 R14 2.08612 0.00036 0.00369 -0.00485 -0.00116 2.08496 R15 2.68719 -0.00195 -0.00377 -0.00495 -0.00871 2.67847 R16 2.07461 0.00054 0.00236 -0.00042 0.00194 2.07656 R17 2.47116 0.03132 0.03965 0.02536 0.06501 2.53617 R18 2.31415 -0.01648 -0.02075 -0.01055 -0.03130 2.28285 R19 1.80709 0.01738 0.03061 0.00968 0.04029 1.84738 R20 1.83765 -0.00110 -0.00328 0.00037 -0.00291 1.83474 R21 1.83699 -0.00110 -0.00366 0.00096 -0.00270 1.83430 R22 1.83776 -0.00129 -0.00355 -0.00013 -0.00367 1.83408 R23 1.83779 -0.00130 -0.00374 0.00014 -0.00360 1.83419 A1 1.96536 0.00031 -0.02159 0.00508 -0.01945 1.94591 A2 1.94383 0.00128 0.01931 -0.00730 0.01289 1.95672 A3 1.88765 -0.00058 -0.00545 0.00684 0.00132 1.88897 A4 1.87096 -0.00183 -0.00401 -0.00361 -0.00628 1.86468 A5 1.89161 -0.00015 -0.00934 0.00243 -0.00645 1.88516 A6 1.90317 0.00098 0.02238 -0.00358 0.01817 1.92134 A7 1.92262 -0.00080 -0.03058 0.00258 -0.03098 1.89163 A8 1.88358 -0.00206 -0.00871 -0.00784 -0.01526 1.86832 A9 1.90656 0.00101 0.00076 0.01535 0.01629 1.92286 A10 1.94597 0.00139 0.01196 -0.00089 0.01129 1.95726 A11 1.88727 -0.00065 -0.00308 -0.00406 -0.00679 1.88048 A12 1.91773 0.00113 0.03045 -0.00466 0.02524 1.94297 A13 1.92953 0.00050 -0.01774 0.00833 -0.01096 1.91858 A14 1.88470 -0.00205 -0.01141 0.00739 -0.00346 1.88125 A15 1.92393 -0.00026 -0.00397 0.00202 -0.00198 1.92196 A16 1.88960 0.00030 0.00793 -0.00284 0.00570 1.89531 A17 1.91605 -0.00058 -0.00715 -0.00569 -0.01307 1.90298 A18 1.91947 0.00210 0.03342 -0.00919 0.02406 1.94353 A19 1.99483 -0.00243 -0.01311 -0.00580 -0.01978 1.97505 A20 1.94120 0.00185 0.00812 -0.00090 0.00625 1.94745 A21 1.86041 -0.00148 -0.01663 -0.00427 -0.02092 1.83949 A22 1.91022 0.00062 0.01606 0.00700 0.02301 1.93323 A23 1.98320 -0.00231 -0.01603 -0.01011 -0.02619 1.95701 A24 1.88810 -0.00016 -0.00016 0.00552 0.00526 1.89335 A25 1.87904 0.00157 0.01014 0.00338 0.01368 1.89273 A26 1.94286 -0.00149 -0.02591 0.00208 -0.02534 1.91752 A27 1.91590 0.00096 -0.00362 0.01388 0.00974 1.92564 A28 1.89685 0.00044 0.00891 0.00172 0.01069 1.90754 A29 1.88910 -0.00131 -0.01480 -0.00524 -0.01965 1.86945 A30 1.89914 0.00040 0.00403 0.00006 0.00449 1.90362 A31 1.91999 0.00102 0.03293 -0.01291 0.01967 1.93966 A32 1.98173 -0.00903 -0.03651 -0.00964 -0.04617 1.93557 A33 2.15299 0.00519 0.03512 0.00214 0.03724 2.19023 A34 2.14846 0.00384 0.00144 0.00750 0.00893 2.15739 A35 1.94182 -0.01309 -0.09487 -0.01325 -0.10812 1.83370 A36 1.85460 0.00007 0.00462 -0.00451 0.00011 1.85470 A37 1.84689 0.00035 0.00271 0.00197 0.00469 1.85158 A38 1.85576 0.00071 0.00518 0.00217 0.00735 1.86312 A39 1.86444 0.00277 0.01969 0.00745 0.02715 1.89159 D1 -0.87405 -0.00050 -0.12269 0.03302 -0.08882 -0.96286 D2 -3.00222 -0.00042 -0.11272 0.03750 -0.07517 -3.07738 D3 1.19653 -0.00115 -0.14466 0.03895 -0.10586 1.09068 D4 -2.97642 0.00072 -0.11639 0.03932 -0.07624 -3.05266 D5 1.17859 0.00081 -0.10642 0.04380 -0.06258 1.11600 D6 -0.90584 0.00007 -0.13836 0.04525 -0.09328 -0.99912 D7 1.21576 -0.00088 -0.15179 0.04374 -0.10766 1.10810 D8 -0.91242 -0.00080 -0.14182 0.04823 -0.09400 -1.00642 D9 -2.99685 -0.00153 -0.17376 0.04968 -0.12470 -3.12154 D10 0.82730 0.00035 0.08358 -0.01106 0.07176 0.89906 D11 2.91856 -0.00161 0.04546 -0.00717 0.03777 2.95634 D12 -1.26404 0.00049 0.08872 -0.01352 0.07499 -1.18906 D13 2.97107 0.00088 0.09127 -0.01950 0.07140 3.04247 D14 -1.22086 -0.00107 0.05315 -0.01561 0.03742 -1.18344 D15 0.87972 0.00103 0.09641 -0.02196 0.07463 0.95435 D16 -1.26020 0.00098 0.11058 -0.02437 0.08603 -1.17418 D17 0.83106 -0.00098 0.07246 -0.02048 0.05204 0.88310 D18 2.93163 0.00112 0.11572 -0.02683 0.08926 3.02089 D19 -0.97027 -0.00033 -0.03521 0.03487 -0.00162 -0.97189 D20 -3.12731 -0.00029 -0.01788 0.03558 0.01877 -3.10855 D21 1.11152 0.00037 -0.01642 0.03655 0.02034 1.13187 D22 0.97265 0.00127 0.09289 -0.02571 0.06632 1.03898 D23 3.03690 0.00069 0.08525 -0.01996 0.06497 3.10188 D24 -1.14901 0.00184 0.11663 -0.02542 0.09102 -1.05799 D25 3.06343 -0.00094 0.06931 -0.03441 0.03421 3.09764 D26 -1.15551 -0.00152 0.06167 -0.02865 0.03286 -1.12265 D27 0.94176 -0.00037 0.09305 -0.03412 0.05890 1.00067 D28 -1.10971 0.00090 0.11207 -0.04339 0.06826 -1.04146 D29 0.95454 0.00032 0.10443 -0.03764 0.06691 1.02144 D30 3.05181 0.00147 0.13581 -0.04310 0.09295 -3.13842 D31 3.13699 -0.00048 0.00675 -0.01614 -0.01046 3.12654 D32 1.02330 0.00099 0.04302 -0.01366 0.03077 1.05408 D33 -1.06885 0.00016 0.01982 -0.00492 0.01456 -1.05429 D34 -1.07583 -0.00060 -0.02043 0.00027 -0.01985 -1.09568 D35 -3.13709 0.00142 -0.00112 -0.01177 -0.01278 3.13332 D36 1.05048 -0.00097 -0.04219 0.00448 -0.03772 1.01276 D37 3.11744 -0.00004 0.00727 -0.00959 -0.00183 3.11561 D38 -1.07611 -0.00044 -0.01594 0.00293 -0.01367 -1.08978 D39 1.01737 0.00028 -0.00065 -0.01115 -0.01162 1.00574 D40 1.02018 0.00142 -0.01088 0.01834 0.00748 1.02766 D41 -3.09253 -0.00129 -0.03703 0.00233 -0.03469 -3.12722 D42 -1.06508 0.00007 -0.02586 0.00753 -0.01854 -1.08362 D43 -0.86838 -0.00154 -0.01965 -0.01537 -0.03448 -0.90286 D44 -2.97545 -0.00097 0.01134 -0.03042 -0.01924 -2.99469 D45 1.22161 -0.00166 -0.02200 -0.01192 -0.03397 1.18764 D46 -2.96773 0.00066 0.00744 -0.00203 0.00589 -2.96184 D47 1.20838 0.00124 0.03843 -0.01708 0.02113 1.22951 D48 -0.87774 0.00054 0.00509 0.00142 0.00640 -0.87134 D49 1.23002 0.00024 0.00482 -0.00376 0.00150 1.23151 D50 -0.87705 0.00082 0.03581 -0.01881 0.01674 -0.86032 D51 -2.96318 0.00012 0.00247 -0.00031 0.00201 -2.96117 D52 1.04931 0.00087 0.03127 0.06147 0.09243 1.14174 D53 -2.09259 0.00095 0.04424 0.05022 0.09421 -1.99839 D54 -3.08947 0.00067 0.01903 0.05084 0.07014 -3.01934 D55 0.05181 0.00075 0.03200 0.03959 0.07191 0.12372 D56 -0.99889 0.00012 0.01596 0.05384 0.06975 -0.92914 D57 2.14239 0.00020 0.02893 0.04258 0.07152 2.21392 D58 1.03754 0.00120 0.02862 -0.03030 -0.00102 1.03652 D59 -3.12189 -0.00086 -0.01516 -0.02257 -0.03815 3.12314 D60 -1.04894 -0.00058 -0.00007 -0.03306 -0.03336 -1.08230 D61 3.14118 0.00040 0.01308 0.00318 0.01618 -3.12583 D62 -0.00011 0.00032 -0.00006 0.01440 0.01443 0.01433 Item Value Threshold Converged? Maximum Force 0.031320 0.002500 NO RMS Force 0.004189 0.001667 NO Maximum Displacement 0.224826 0.010000 NO RMS Displacement 0.056716 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518912 0.000000 3 C 2.468802 1.525326 0.000000 4 O 2.846218 2.412670 1.420407 0.000000 5 C 2.503609 2.885010 2.379046 1.429889 0.000000 6 C 1.528496 2.518847 2.884366 2.448732 1.530356 7 C 3.869855 4.245897 3.669310 2.354645 1.529299 8 O 4.869657 5.040934 4.093794 2.781234 2.367338 9 O 1.421054 2.439553 3.748361 4.126474 3.724241 10 O 2.418828 3.754947 4.107255 3.644725 2.372222 11 O 2.365247 1.421696 2.445924 3.675494 4.172081 12 O 4.332678 4.856390 4.570503 3.287227 2.437876 13 O 3.683048 2.359404 1.393411 2.285010 3.582686 14 H 1.103363 2.138471 2.709023 3.245865 2.777858 15 H 2.161294 1.100556 2.135659 2.639411 3.249117 16 H 2.715797 2.170717 1.106472 2.065646 2.618930 17 H 2.813871 3.337248 2.677983 2.092983 1.103312 18 H 2.157254 2.823831 3.350458 2.765460 2.156002 19 H 5.665408 5.875425 4.993702 3.627951 3.196270 20 H 1.932610 2.549360 3.965219 4.630897 4.418725 21 H 2.545526 3.989239 4.650903 4.350535 3.209690 22 H 3.206192 1.938675 2.596920 3.899847 4.676910 23 H 4.391040 3.212745 1.933028 2.479111 3.810241 6 7 8 9 10 6 C 0.000000 7 C 2.538489 0.000000 8 O 3.713449 1.342081 0.000000 9 O 2.369401 4.892272 6.039889 0.000000 10 O 1.417387 2.987520 4.124989 2.858008 0.000000 11 O 3.735902 5.607547 6.330270 2.848233 4.772582 12 O 2.844223 1.208030 2.248413 5.069384 3.069936 13 O 4.153172 4.630303 4.851446 4.791680 5.450496 14 H 2.143988 4.229338 5.061633 2.076942 2.583929 15 H 2.788642 4.347076 5.223157 2.692550 4.130277 16 H 3.233967 3.993428 4.256987 4.064762 4.184739 17 H 2.151684 2.150295 2.579292 4.101748 2.521489 18 H 1.098866 2.696199 3.981116 2.568915 2.083177 19 H 4.387277 1.854404 0.977589 6.742357 4.682254 20 H 3.208746 5.700590 6.775261 0.970902 3.727103 21 H 1.927087 3.844514 5.045775 2.461106 0.970667 22 H 4.439858 6.044321 6.652741 3.724886 5.588902 23 H 4.678072 4.688892 4.634468 5.605921 5.905285 11 12 13 14 15 11 O 0.000000 12 O 6.251156 0.000000 13 O 2.857413 5.510485 0.000000 14 H 2.573755 4.848158 3.985208 0.000000 15 H 2.090545 4.765055 2.575738 3.060058 0.000000 16 H 2.701660 5.015923 2.070939 2.486366 3.062645 17 H 4.399278 3.154779 3.939708 2.636526 3.973224 18 H 4.106827 2.627211 4.405698 3.053291 2.648166 19 H 7.207179 2.265718 5.683406 5.922299 5.948596 20 H 2.433672 5.969249 4.860500 2.326899 2.888037 21 H 4.857841 3.752293 5.961034 2.794886 4.286302 22 H 0.970555 6.731259 2.494916 3.458362 2.321723 23 H 3.727094 5.670472 0.970613 4.573239 3.474468 16 17 18 19 20 16 H 0.000000 17 H 2.436094 0.000000 18 H 3.971906 3.053764 0.000000 19 H 5.221298 3.477492 4.495589 0.000000 20 H 4.206853 4.703392 3.456194 7.531922 0.000000 21 H 4.781508 3.421645 2.315213 5.562853 3.334594 22 H 2.957322 4.954066 4.711945 7.522466 3.309045 23 H 2.305195 4.043138 4.989360 5.449625 5.723664 21 22 23 21 H 0.000000 22 H 5.730619 0.000000 23 H 6.524844 3.363018 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183323 1.081352 0.223789 2 6 0 1.791489 -0.208589 -0.298971 3 6 0 1.001126 -1.380188 0.274878 4 8 0 -0.360144 -1.285261 -0.119443 5 6 0 -1.010509 -0.114573 0.381651 6 6 0 -0.310778 1.162774 -0.088190 7 6 0 -2.450833 -0.202050 -0.124878 8 8 0 -3.087920 -1.249045 0.422027 9 8 0 1.787714 2.230338 -0.354084 10 8 0 -0.901922 2.243913 0.612291 11 8 0 3.151541 -0.225793 0.114772 12 8 0 -2.964888 0.556878 -0.911714 13 8 0 1.535803 -2.553649 -0.253047 14 1 0 1.304436 1.100510 1.320317 15 1 0 1.706145 -0.251370 -1.395379 16 1 0 1.058061 -1.372902 1.379860 17 1 0 -1.027584 -0.118459 1.484825 18 1 0 -0.449870 1.270107 -1.172920 19 1 0 -3.984515 -1.232476 0.032769 20 1 0 2.739442 2.154856 -0.177540 21 1 0 -0.436610 3.042718 0.316337 22 1 0 3.532018 -1.057711 -0.209462 23 1 0 1.054094 -3.306677 0.125100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1281037 0.6375133 0.4351258 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 914.0921109584 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.182620177 A.U. after 12 cycles Convg = 0.7762D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007876032 RMS 0.000914637 Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.98D-01 RLast= 4.96D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00480 0.00558 0.01239 0.01262 0.01307 Eigenvalues --- 0.01317 0.01327 0.01370 0.02000 0.02921 Eigenvalues --- 0.03139 0.03988 0.04732 0.04848 0.05019 Eigenvalues --- 0.05106 0.05482 0.05545 0.05923 0.06240 Eigenvalues --- 0.06517 0.06753 0.07050 0.08384 0.09075 Eigenvalues --- 0.11009 0.11436 0.14187 0.15820 0.16000 Eigenvalues --- 0.16004 0.16016 0.16338 0.16805 0.17092 Eigenvalues --- 0.18769 0.19239 0.20020 0.23753 0.25637 Eigenvalues --- 0.26726 0.26887 0.27534 0.30466 0.34094 Eigenvalues --- 0.34307 0.34344 0.34359 0.34446 0.35416 Eigenvalues --- 0.37623 0.38638 0.41124 0.41185 0.41428 Eigenvalues --- 0.41580 0.51320 0.51382 0.51428 0.51517 Eigenvalues --- 0.61699 0.82873 1.012091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.815 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.99780 0.00220 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01443616 RMS(Int)= 0.00026528 Iteration 2 RMS(Cart)= 0.00027032 RMS(Int)= 0.00002415 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002415 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87033 0.00194 0.00003 0.00627 0.00630 2.87663 R2 2.88844 0.00085 0.00001 0.00234 0.00234 2.89078 R3 2.68540 0.00071 0.00002 0.00134 0.00137 2.68677 R4 2.08505 -0.00045 -0.00001 -0.00082 -0.00084 2.08422 R5 2.88245 0.00097 -0.00000 0.00279 0.00279 2.88524 R6 2.68662 0.00018 0.00002 0.00010 0.00011 2.68673 R7 2.07975 -0.00039 -0.00001 -0.00079 -0.00080 2.07895 R8 2.68418 0.00195 0.00001 0.00368 0.00370 2.68788 R9 2.63317 0.00018 0.00005 -0.00118 -0.00113 2.63203 R10 2.09093 -0.00025 -0.00002 -0.00002 -0.00004 2.09089 R11 2.70210 0.00004 0.00002 -0.00130 -0.00127 2.70083 R12 2.89195 0.00143 0.00002 0.00347 0.00349 2.89545 R13 2.88996 0.00063 -0.00010 0.00581 0.00571 2.89566 R14 2.08496 -0.00066 0.00000 -0.00165 -0.00165 2.08331 R15 2.67847 0.00047 0.00002 0.00056 0.00058 2.67905 R16 2.07656 -0.00020 -0.00000 -0.00036 -0.00037 2.07619 R17 2.53617 0.00788 -0.00014 0.01387 0.01373 2.54989 R18 2.28285 0.00044 0.00007 -0.00151 -0.00144 2.28140 R19 1.84738 -0.00068 -0.00009 0.00315 0.00306 1.85044 R20 1.83474 0.00053 0.00001 0.00065 0.00066 1.83540 R21 1.83430 0.00043 0.00001 0.00044 0.00045 1.83474 R22 1.83408 0.00046 0.00001 0.00049 0.00050 1.83458 R23 1.83419 0.00018 0.00001 -0.00009 -0.00008 1.83412 A1 1.94591 -0.00033 0.00004 0.00254 0.00253 1.94844 A2 1.95672 0.00022 -0.00003 0.00331 0.00327 1.95999 A3 1.88897 -0.00025 -0.00000 -0.00660 -0.00658 1.88238 A4 1.86468 0.00047 0.00001 0.00378 0.00379 1.86847 A5 1.88516 -0.00000 0.00001 -0.00354 -0.00352 1.88164 A6 1.92134 -0.00011 -0.00004 0.00040 0.00036 1.92170 A7 1.89163 0.00056 0.00007 0.00689 0.00693 1.89857 A8 1.86832 0.00035 0.00003 0.00235 0.00237 1.87069 A9 1.92286 -0.00054 -0.00004 -0.00587 -0.00589 1.91697 A10 1.95726 -0.00032 -0.00002 0.00045 0.00041 1.95766 A11 1.88048 -0.00016 0.00001 -0.00475 -0.00472 1.87576 A12 1.94297 0.00011 -0.00006 0.00102 0.00096 1.94393 A13 1.91858 -0.00046 0.00002 -0.00214 -0.00213 1.91645 A14 1.88125 -0.00006 0.00001 -0.00246 -0.00245 1.87880 A15 1.92196 -0.00015 0.00000 -0.00249 -0.00248 1.91947 A16 1.89531 0.00036 -0.00001 0.00154 0.00152 1.89683 A17 1.90298 0.00010 0.00003 -0.00017 -0.00015 1.90284 A18 1.94353 0.00020 -0.00005 0.00569 0.00563 1.94916 A19 1.97505 0.00058 0.00004 0.00134 0.00136 1.97641 A20 1.94745 -0.00010 -0.00001 0.00174 0.00172 1.94917 A21 1.83949 -0.00004 0.00005 -0.00126 -0.00120 1.83828 A22 1.93323 -0.00008 -0.00005 -0.00094 -0.00100 1.93223 A23 1.95701 0.00040 0.00006 0.00084 0.00090 1.95792 A24 1.89335 0.00007 -0.00001 0.00085 0.00084 1.89419 A25 1.89273 -0.00026 -0.00003 -0.00140 -0.00143 1.89130 A26 1.91752 0.00054 0.00006 0.00345 0.00347 1.92099 A27 1.92564 -0.00025 -0.00002 0.00014 0.00013 1.92577 A28 1.90754 -0.00024 -0.00002 -0.00368 -0.00371 1.90384 A29 1.86945 0.00020 0.00004 0.00095 0.00100 1.87045 A30 1.90362 -0.00043 -0.00001 -0.00418 -0.00417 1.89945 A31 1.93966 0.00020 -0.00004 0.00343 0.00338 1.94304 A32 1.93557 0.00049 0.00010 -0.00241 -0.00244 1.93313 A33 2.19023 0.00053 -0.00008 0.00493 0.00471 2.19494 A34 2.15739 -0.00102 -0.00002 -0.00256 -0.00271 2.15468 A35 1.83370 0.00384 0.00024 0.01450 0.01474 1.84844 A36 1.85470 0.00083 -0.00000 0.00539 0.00539 1.86010 A37 1.85158 0.00042 -0.00001 0.00293 0.00292 1.85449 A38 1.86312 0.00067 -0.00002 0.00469 0.00467 1.86779 A39 1.89159 -0.00063 -0.00006 -0.00190 -0.00196 1.88963 D1 -0.96286 0.00045 0.00020 0.01468 0.01490 -0.94797 D2 -3.07738 0.00032 0.00017 0.00895 0.00912 -3.06827 D3 1.09068 0.00028 0.00023 0.00967 0.00991 1.10059 D4 -3.05266 -0.00007 0.00017 0.00581 0.00600 -3.04666 D5 1.11600 -0.00020 0.00014 0.00009 0.00022 1.11622 D6 -0.99912 -0.00024 0.00021 0.00081 0.00101 -0.99811 D7 1.10810 0.00009 0.00024 0.00769 0.00794 1.11604 D8 -1.00642 -0.00004 0.00021 0.00196 0.00216 -1.00426 D9 -3.12154 -0.00007 0.00027 0.00269 0.00296 -3.11859 D10 0.89906 -0.00066 -0.00016 -0.01638 -0.01654 0.88252 D11 2.95634 -0.00024 -0.00008 -0.01302 -0.01310 2.94323 D12 -1.18906 -0.00031 -0.00017 -0.01109 -0.01125 -1.20031 D13 3.04247 -0.00028 -0.00016 -0.00821 -0.00836 3.03411 D14 -1.18344 0.00014 -0.00008 -0.00485 -0.00493 -1.18837 D15 0.95435 0.00007 -0.00016 -0.00292 -0.00308 0.95128 D16 -1.17418 -0.00015 -0.00019 -0.00757 -0.00775 -1.18193 D17 0.88310 0.00026 -0.00011 -0.00421 -0.00432 0.87878 D18 3.02089 0.00019 -0.00020 -0.00228 -0.00247 3.01842 D19 -0.97189 0.00027 0.00000 0.01682 0.01682 -0.95507 D20 -3.10855 0.00022 -0.00004 0.00908 0.00904 -3.09950 D21 1.13187 0.00002 -0.00004 0.01094 0.01089 1.14276 D22 1.03898 -0.00056 -0.00015 -0.00765 -0.00781 1.03116 D23 3.10188 -0.00042 -0.00014 -0.00844 -0.00859 3.09329 D24 -1.05799 -0.00030 -0.00020 -0.00452 -0.00473 -1.06272 D25 3.09764 0.00004 -0.00008 -0.00011 -0.00019 3.09744 D26 -1.12265 0.00019 -0.00007 -0.00090 -0.00097 -1.12362 D27 1.00067 0.00030 -0.00013 0.00302 0.00289 1.00356 D28 -1.04146 -0.00014 -0.00015 -0.00182 -0.00197 -1.04343 D29 1.02144 0.00001 -0.00015 -0.00261 -0.00275 1.01869 D30 -3.13842 0.00013 -0.00020 0.00131 0.00111 -3.13732 D31 3.12654 0.00035 0.00002 0.00525 0.00527 3.13181 D32 1.05408 -0.00038 -0.00007 -0.00490 -0.00497 1.04911 D33 -1.05429 -0.00003 -0.00003 0.00017 0.00014 -1.05415 D34 -1.09568 0.00018 0.00004 -0.00102 -0.00097 -1.09665 D35 3.13332 0.00030 0.00003 0.00227 0.00230 3.13562 D36 1.01276 -0.00022 0.00008 -0.00550 -0.00542 1.00734 D37 3.11561 0.00005 0.00000 -0.00264 -0.00263 3.11298 D38 -1.08978 -0.00032 0.00003 -0.00572 -0.00570 -1.09548 D39 1.00574 0.00015 0.00003 -0.00143 -0.00140 1.00434 D40 1.02766 -0.00011 -0.00002 0.00352 0.00350 1.03117 D41 -3.12722 0.00029 0.00008 0.00474 0.00482 -3.12240 D42 -1.08362 -0.00007 0.00004 0.00190 0.00195 -1.08167 D43 -0.90286 0.00021 0.00008 0.00559 0.00568 -0.89718 D44 -2.99469 0.00009 0.00004 0.00292 0.00297 -2.99172 D45 1.18764 -0.00002 0.00007 0.00060 0.00068 1.18832 D46 -2.96184 0.00006 -0.00001 0.00545 0.00545 -2.95639 D47 1.22951 -0.00005 -0.00005 0.00278 0.00274 1.23225 D48 -0.87134 -0.00017 -0.00001 0.00046 0.00045 -0.87089 D49 1.23151 0.00009 -0.00000 0.00611 0.00612 1.23763 D50 -0.86032 -0.00003 -0.00004 0.00344 0.00340 -0.85691 D51 -2.96117 -0.00014 -0.00000 0.00112 0.00112 -2.96005 D52 1.14174 0.00017 -0.00020 0.02941 0.02919 1.17093 D53 -1.99839 0.00075 -0.00021 0.05908 0.05890 -1.93949 D54 -3.01934 0.00025 -0.00015 0.03121 0.03103 -2.98830 D55 0.12372 0.00083 -0.00016 0.06089 0.06074 0.18446 D56 -0.92914 0.00041 -0.00015 0.03186 0.03169 -0.89745 D57 2.21392 0.00099 -0.00016 0.06154 0.06140 2.27532 D58 1.03652 -0.00052 0.00000 -0.01817 -0.01816 1.01837 D59 3.12314 0.00010 0.00008 -0.01336 -0.01329 3.10985 D60 -1.08230 -0.00018 0.00007 -0.01590 -0.01582 -1.09813 D61 -3.12583 0.00046 -0.00004 0.01971 0.01961 -3.10622 D62 0.01433 -0.00011 -0.00003 -0.00930 -0.00927 0.00505 Item Value Threshold Converged? Maximum Force 0.007876 0.002500 NO RMS Force 0.000915 0.001667 YES Maximum Displacement 0.075230 0.010000 NO RMS Displacement 0.014453 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522245 0.000000 3 C 2.478870 1.526801 0.000000 4 O 2.851288 2.413674 1.422366 0.000000 5 C 2.509188 2.886785 2.381184 1.429216 0.000000 6 C 1.529736 2.524797 2.891130 2.451167 1.532204 7 C 3.877100 4.251480 3.673217 2.355490 1.532318 8 O 4.882097 5.057311 4.108884 2.800372 2.373709 9 O 1.421776 2.445634 3.758313 4.130785 3.731166 10 O 2.420219 3.759422 4.112134 3.646917 2.374855 11 O 2.370093 1.421757 2.447551 3.677343 4.174308 12 O 4.342331 4.851176 4.559641 3.267165 2.442884 13 O 3.689064 2.358051 1.392813 2.287375 3.584354 14 H 1.102921 2.136136 2.718440 3.252729 2.784467 15 H 2.159621 1.100134 2.133094 2.636228 3.248832 16 H 2.726846 2.170184 1.106453 2.067216 2.619101 17 H 2.823178 3.337512 2.677846 2.091022 1.102439 18 H 2.155470 2.831938 3.356554 2.765062 2.154394 19 H 5.686614 5.893685 5.004760 3.640681 3.210318 20 H 1.937181 2.553042 3.976097 4.635994 4.428024 21 H 2.540960 3.993066 4.655059 4.354222 3.213507 22 H 3.212972 1.942097 2.599983 3.904860 4.681568 23 H 4.398441 3.211288 1.931172 2.482370 3.812590 6 7 8 9 10 6 C 0.000000 7 C 2.543299 0.000000 8 O 3.721096 1.349346 0.000000 9 O 2.374311 4.900486 6.053526 0.000000 10 O 1.417694 2.994699 4.122712 2.866552 0.000000 11 O 3.741793 5.613259 6.344348 2.857505 4.776685 12 O 2.858588 1.207267 2.252616 5.082006 3.113223 13 O 4.158020 4.633257 4.873262 4.796193 5.454235 14 H 2.142106 4.238276 5.070085 2.077487 2.580127 15 H 2.794463 4.350907 5.243565 2.693553 4.136685 16 H 3.237462 3.995281 4.261794 4.076863 4.185444 17 H 2.153281 2.151224 2.569040 4.113742 2.523488 18 H 1.098671 2.696580 3.992558 2.569811 2.085649 19 H 4.407845 1.871871 0.979210 6.767117 4.701700 20 H 3.215210 5.710239 6.791595 0.971251 3.738731 21 H 1.929523 3.856321 5.048855 2.465821 0.970904 22 H 4.448840 6.052602 6.672482 3.734075 5.595370 23 H 4.683322 4.692053 4.656207 5.611749 5.909364 11 12 13 14 15 11 O 0.000000 12 O 6.248931 0.000000 13 O 2.856814 5.487126 0.000000 14 H 2.572265 4.867594 3.992598 0.000000 15 H 2.090943 4.749152 2.568529 3.055242 0.000000 16 H 2.702462 5.013206 2.074301 2.499052 3.059545 17 H 4.400460 3.172580 3.940033 2.648955 3.971457 18 H 4.115425 2.623549 4.409539 3.049747 2.657707 19 H 7.223125 2.284213 5.694353 5.941252 5.969336 20 H 2.443108 5.979854 4.864072 2.335996 2.881813 21 H 4.859144 3.800903 5.964392 2.779224 4.295981 22 H 0.970818 6.725327 2.496150 3.459182 2.326102 23 H 3.725513 5.646651 0.970572 4.583065 3.467804 16 17 18 19 20 16 H 0.000000 17 H 2.434433 0.000000 18 H 3.974788 3.052386 0.000000 19 H 5.224951 3.480125 4.518078 0.000000 20 H 4.224045 4.720514 3.456089 7.557198 0.000000 21 H 4.779021 3.421823 2.326314 5.589106 3.340097 22 H 2.958458 4.956101 4.724449 7.540543 3.315346 23 H 2.307344 4.043682 4.993081 5.456903 5.729477 21 22 23 21 H 0.000000 22 H 5.735149 0.000000 23 H 6.528363 3.362086 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190947 1.083100 -0.219886 2 6 0 -1.792952 -0.217459 0.293308 3 6 0 -0.993826 -1.387284 -0.275923 4 8 0 0.367499 -1.279981 0.122080 5 6 0 1.011646 -0.107864 -0.381779 6 6 0 0.305902 1.170107 0.083370 7 6 0 2.455136 -0.189068 0.125906 8 8 0 3.107881 -1.219380 -0.451255 9 8 0 -1.801672 2.227172 0.362834 10 8 0 0.889786 2.251526 -0.623361 11 8 0 -3.152368 -0.243789 -0.122248 12 8 0 2.953853 0.535063 0.953197 13 8 0 -1.523484 -2.559789 0.257575 14 1 0 -1.314917 1.103869 -1.315621 15 1 0 -1.707690 -0.261374 1.389253 16 1 0 -1.048152 -1.380043 -1.381018 17 1 0 1.030143 -0.116499 -1.484029 18 1 0 0.447015 1.278590 1.167527 19 1 0 4.003445 -1.225314 -0.055298 20 1 0 -2.755642 2.145277 0.199852 21 1 0 0.413998 3.049313 -0.340845 22 1 0 -3.531387 -1.078035 0.198479 23 1 0 -1.038520 -3.311538 -0.118849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1238081 0.6347408 0.4346550 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.8177729649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.182919216 A.U. after 15 cycles Convg = 0.5246D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002749121 RMS 0.000392059 Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.35D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00476 0.00555 0.00641 0.01252 0.01307 Eigenvalues --- 0.01318 0.01329 0.01370 0.02425 0.02926 Eigenvalues --- 0.03168 0.03977 0.04774 0.04929 0.05025 Eigenvalues --- 0.05077 0.05480 0.05542 0.05989 0.06368 Eigenvalues --- 0.06532 0.06763 0.07068 0.08387 0.09192 Eigenvalues --- 0.11153 0.11519 0.14242 0.15875 0.16000 Eigenvalues --- 0.16004 0.16071 0.16469 0.16911 0.17160 Eigenvalues --- 0.18795 0.19269 0.20035 0.23984 0.25686 Eigenvalues --- 0.26748 0.26889 0.27475 0.31412 0.34189 Eigenvalues --- 0.34311 0.34343 0.34356 0.34470 0.36704 Eigenvalues --- 0.38016 0.38333 0.41126 0.41227 0.41550 Eigenvalues --- 0.42275 0.51350 0.51382 0.51433 0.51484 Eigenvalues --- 0.65284 0.78420 1.010881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.388 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.26671 -0.22551 -0.04121 Cosine: 0.984 > 0.840 Length: 0.986 GDIIS step was calculated using 3 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02839974 RMS(Int)= 0.00083788 Iteration 2 RMS(Cart)= 0.00110625 RMS(Int)= 0.00002587 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00002585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002585 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87663 0.00006 0.00112 0.00269 0.00379 2.88042 R2 2.89078 0.00000 0.00035 -0.00032 0.00002 2.89081 R3 2.68677 -0.00075 -0.00006 -0.00154 -0.00160 2.68517 R4 2.08422 0.00001 0.00003 -0.00023 -0.00020 2.08402 R5 2.88524 0.00022 0.00075 0.00222 0.00297 2.88821 R6 2.68673 -0.00052 -0.00034 -0.00139 -0.00172 2.68501 R7 2.07895 0.00005 -0.00007 -0.00005 -0.00012 2.07883 R8 2.68788 0.00067 0.00083 0.00371 0.00454 2.69242 R9 2.63203 0.00004 -0.00118 -0.00048 -0.00166 2.63037 R10 2.09089 -0.00029 0.00028 -0.00089 -0.00061 2.09028 R11 2.70083 -0.00035 -0.00073 -0.00203 -0.00274 2.69808 R12 2.89545 -0.00002 0.00051 -0.00008 0.00044 2.89588 R13 2.89566 -0.00135 0.00346 -0.00142 0.00204 2.89770 R14 2.08331 -0.00022 -0.00049 -0.00125 -0.00173 2.08157 R15 2.67905 -0.00012 -0.00020 -0.00014 -0.00035 2.67871 R16 2.07619 0.00003 -0.00002 0.00002 0.00001 2.07619 R17 2.54989 0.00171 0.00634 0.00825 0.01459 2.56449 R18 2.28140 0.00042 -0.00167 -0.00024 -0.00192 2.27949 R19 1.85044 -0.00275 0.00248 -0.00261 -0.00013 1.85030 R20 1.83540 0.00011 0.00006 0.00043 0.00048 1.83588 R21 1.83474 0.00020 0.00001 0.00055 0.00056 1.83530 R22 1.83458 0.00011 -0.00002 0.00036 0.00034 1.83492 R23 1.83412 0.00032 -0.00017 0.00063 0.00046 1.83458 A1 1.94844 -0.00008 -0.00013 -0.00177 -0.00196 1.94648 A2 1.95999 -0.00014 0.00140 -0.00068 0.00074 1.96073 A3 1.88238 0.00011 -0.00170 0.00023 -0.00148 1.88090 A4 1.86847 0.00008 0.00075 0.00081 0.00158 1.87006 A5 1.88164 0.00009 -0.00121 0.00142 0.00022 1.88186 A6 1.92170 -0.00005 0.00085 0.00009 0.00092 1.92263 A7 1.89857 0.00002 0.00057 0.00413 0.00464 1.90321 A8 1.87069 0.00001 0.00000 0.00002 0.00004 1.87073 A9 1.91697 -0.00001 -0.00090 -0.00260 -0.00349 1.91348 A10 1.95766 -0.00002 0.00057 -0.00005 0.00052 1.95818 A11 1.87576 0.00006 -0.00154 -0.00108 -0.00261 1.87315 A12 1.94393 -0.00005 0.00130 -0.00035 0.00094 1.94487 A13 1.91645 -0.00016 -0.00102 0.00033 -0.00073 1.91572 A14 1.87880 0.00029 -0.00080 0.00023 -0.00055 1.87825 A15 1.91947 0.00019 -0.00074 0.00089 0.00014 1.91962 A16 1.89683 -0.00009 0.00064 -0.00067 -0.00001 1.89681 A17 1.90284 0.00003 -0.00058 -0.00055 -0.00114 1.90170 A18 1.94916 -0.00026 0.00249 -0.00023 0.00226 1.95143 A19 1.97641 -0.00009 -0.00045 -0.00160 -0.00208 1.97433 A20 1.94917 0.00005 0.00072 -0.00228 -0.00162 1.94756 A21 1.83828 -0.00003 -0.00118 -0.00121 -0.00240 1.83588 A22 1.93223 0.00000 0.00068 0.00033 0.00102 1.93325 A23 1.95792 -0.00031 -0.00084 -0.00237 -0.00321 1.95471 A24 1.89419 0.00017 0.00044 0.00364 0.00408 1.89828 A25 1.89130 0.00011 0.00018 0.00184 0.00203 1.89333 A26 1.92099 0.00005 -0.00012 -0.00050 -0.00066 1.92033 A27 1.92577 0.00011 0.00044 0.00322 0.00365 1.92941 A28 1.90384 0.00010 -0.00055 -0.00028 -0.00083 1.90300 A29 1.87045 -0.00003 -0.00054 0.00080 0.00027 1.87073 A30 1.89945 -0.00005 -0.00093 -0.00219 -0.00311 1.89634 A31 1.94304 -0.00018 0.00171 -0.00112 0.00058 1.94362 A32 1.93313 -0.00015 -0.00255 -0.00234 -0.00503 1.92810 A33 2.19494 -0.00021 0.00279 0.00171 0.00436 2.19930 A34 2.15468 0.00038 -0.00036 0.00159 0.00110 2.15578 A35 1.84844 0.00053 -0.00052 0.00758 0.00706 1.85550 A36 1.86010 -0.00041 0.00144 -0.00089 0.00055 1.86065 A37 1.85449 -0.00018 0.00097 -0.00021 0.00076 1.85525 A38 1.86779 -0.00039 0.00155 -0.00112 0.00043 1.86822 A39 1.88963 -0.00014 0.00060 -0.00153 -0.00093 1.88870 D1 -0.94797 -0.00008 0.00031 0.00632 0.00666 -0.94131 D2 -3.06827 -0.00007 -0.00067 0.00402 0.00335 -3.06492 D3 1.10059 -0.00001 -0.00172 0.00594 0.00421 1.10480 D4 -3.04666 -0.00003 -0.00154 0.00701 0.00549 -3.04118 D5 1.11622 -0.00002 -0.00252 0.00470 0.00218 1.11840 D6 -0.99811 0.00005 -0.00357 0.00662 0.00304 -0.99506 D7 1.11604 0.00005 -0.00232 0.00718 0.00487 1.12092 D8 -1.00426 0.00006 -0.00330 0.00487 0.00157 -1.00269 D9 -3.11859 0.00013 -0.00435 0.00679 0.00243 -3.11616 D10 0.88252 0.00008 -0.00145 0.00279 0.00132 0.88384 D11 2.94323 0.00014 -0.00194 0.00543 0.00348 2.94671 D12 -1.20031 0.00005 0.00009 0.00594 0.00602 -1.19428 D13 3.03411 -0.00009 0.00071 0.00137 0.00208 3.03619 D14 -1.18837 -0.00003 0.00023 0.00402 0.00424 -1.18413 D15 0.95128 -0.00012 0.00225 0.00453 0.00678 0.95806 D16 -1.18193 -0.00007 0.00148 0.00265 0.00412 -1.17781 D17 0.87878 -0.00001 0.00099 0.00529 0.00628 0.88506 D18 3.01842 -0.00010 0.00302 0.00580 0.00883 3.02725 D19 -0.95507 0.00002 0.00442 0.00931 0.01370 -0.94137 D20 -3.09950 0.00015 0.00319 0.01139 0.01460 -3.08491 D21 1.14276 0.00003 0.00374 0.00920 0.01295 1.15571 D22 1.03116 -0.00000 0.00065 -0.00878 -0.00815 1.02302 D23 3.09329 -0.00003 0.00039 -0.00926 -0.00889 3.08440 D24 -1.06272 -0.00006 0.00249 -0.00886 -0.00638 -1.06910 D25 3.09744 0.00001 0.00136 -0.00612 -0.00477 3.09268 D26 -1.12362 -0.00002 0.00110 -0.00660 -0.00551 -1.12912 D27 1.00356 -0.00005 0.00320 -0.00620 -0.00300 1.00056 D28 -1.04343 -0.00003 0.00229 -0.00733 -0.00506 -1.04848 D29 1.01869 -0.00006 0.00202 -0.00782 -0.00579 1.01290 D30 -3.13732 -0.00008 0.00413 -0.00741 -0.00328 -3.14060 D31 3.13181 0.00003 0.00097 0.00505 0.00600 3.13781 D32 1.04911 0.00002 -0.00006 -0.00000 -0.00003 1.04908 D33 -1.05415 -0.00001 0.00064 0.00168 0.00230 -1.05185 D34 -1.09665 -0.00002 -0.00108 0.00203 0.00096 -1.09569 D35 3.13562 -0.00022 0.00009 0.00195 0.00204 3.13766 D36 1.00734 0.00014 -0.00300 0.00298 -0.00002 1.00732 D37 3.11298 0.00008 -0.00078 -0.00398 -0.00475 3.10823 D38 -1.09548 0.00001 -0.00208 -0.00383 -0.00593 -1.10141 D39 1.00434 -0.00019 -0.00085 -0.00510 -0.00594 0.99840 D40 1.03117 0.00014 0.00124 0.00922 0.01046 1.04162 D41 -3.12240 -0.00023 -0.00014 0.00426 0.00411 -3.11829 D42 -1.08167 -0.00011 -0.00024 0.00591 0.00566 -1.07602 D43 -0.89718 -0.00023 0.00009 -0.01244 -0.01233 -0.90951 D44 -2.99172 -0.00037 -0.00000 -0.01652 -0.01652 -3.00824 D45 1.18832 -0.00010 -0.00122 -0.01442 -0.01564 1.17268 D46 -2.95639 -0.00002 0.00170 -0.00778 -0.00608 -2.96247 D47 1.23225 -0.00017 0.00160 -0.01187 -0.01027 1.22198 D48 -0.87089 0.00010 0.00038 -0.00977 -0.00939 -0.88028 D49 1.23763 -0.00008 0.00169 -0.01101 -0.00931 1.22832 D50 -0.85691 -0.00022 0.00160 -0.01509 -0.01350 -0.87041 D51 -2.96005 0.00005 0.00038 -0.01300 -0.01262 -2.97267 D52 1.17093 0.00095 0.01159 0.08392 0.09550 1.26643 D53 -1.93949 0.00020 0.01959 0.05001 0.06959 -1.86989 D54 -2.98830 0.00082 0.01117 0.07898 0.09016 -2.89815 D55 0.18446 0.00007 0.01916 0.04507 0.06425 0.24871 D56 -0.89745 0.00091 0.01133 0.08326 0.09459 -0.80286 D57 2.27532 0.00016 0.01932 0.04935 0.06868 2.34400 D58 1.01837 -0.00009 -0.00488 -0.01318 -0.01804 1.00032 D59 3.10985 0.00002 -0.00512 -0.01147 -0.01659 3.09326 D60 -1.09813 -0.00017 -0.00559 -0.01427 -0.01987 -1.11800 D61 -3.10622 -0.00024 0.00590 -0.01071 -0.00482 -3.11104 D62 0.00505 0.00048 -0.00188 0.02227 0.02039 0.02545 Item Value Threshold Converged? Maximum Force 0.002749 0.002500 NO RMS Force 0.000392 0.001667 YES Maximum Displacement 0.118444 0.010000 NO RMS Displacement 0.028524 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524252 0.000000 3 C 2.485898 1.528374 0.000000 4 O 2.854688 2.416296 1.424769 0.000000 5 C 2.508806 2.885502 2.380343 1.427763 0.000000 6 C 1.529749 2.524787 2.893098 2.448837 1.532435 7 C 3.876720 4.252880 3.673026 2.353080 1.533399 8 O 4.884354 5.090421 4.148341 2.852951 2.376668 9 O 1.420929 2.447239 3.763301 4.132074 3.731294 10 O 2.423142 3.762372 4.119039 3.646039 2.375139 11 O 2.371053 1.420846 2.448558 3.679522 4.170525 12 O 4.345567 4.838945 4.540387 3.238808 2.445673 13 O 3.693311 2.358186 1.391933 2.288616 3.582815 14 H 1.102818 2.136699 2.727258 3.257299 2.782006 15 H 2.158781 1.100070 2.132457 2.638288 3.249903 16 H 2.737588 2.171428 1.106129 2.068223 2.617092 17 H 2.820957 3.331234 2.673952 2.089770 1.101522 18 H 2.154868 2.827667 3.349397 2.752894 2.152297 19 H 5.694386 5.926909 5.037595 3.681229 3.216727 20 H 1.936998 2.549186 3.978278 4.635185 4.427252 21 H 2.537330 3.991753 4.658112 4.352824 3.214073 22 H 3.214565 1.941718 2.601160 3.908925 4.679716 23 H 4.403819 3.211572 1.929958 2.485142 3.812862 6 7 8 9 10 6 C 0.000000 7 C 2.541640 0.000000 8 O 3.715966 1.357068 0.000000 9 O 2.375040 4.900452 6.054596 0.000000 10 O 1.417510 2.986265 4.076005 2.868776 0.000000 11 O 3.741170 5.612319 6.369259 2.860307 4.780542 12 O 2.866447 1.206253 2.259313 5.088515 3.136414 13 O 4.156101 4.632213 4.936877 4.797426 5.457248 14 H 2.142203 4.235236 5.050694 2.077327 2.586787 15 H 2.793120 4.355675 5.298071 2.691189 4.135540 16 H 3.243050 3.992609 4.272524 4.086729 4.199448 17 H 2.155836 2.153003 2.533532 4.112878 2.533116 18 H 1.098674 2.694849 4.007586 2.573385 2.085896 19 H 4.410438 1.883287 0.979139 6.775934 4.665906 20 H 3.215829 5.709316 6.795197 0.971507 3.746227 21 H 1.930092 3.854304 5.011298 2.462929 0.971199 22 H 4.448619 6.053999 6.713456 3.735359 5.599358 23 H 4.683325 4.692585 4.724586 5.614179 5.914653 11 12 13 14 15 11 O 0.000000 12 O 6.237931 0.000000 13 O 2.860192 5.453509 0.000000 14 H 2.571491 4.877244 4.001063 0.000000 15 H 2.090751 4.729739 2.563848 3.053987 0.000000 16 H 2.702587 5.003686 2.074846 2.513625 3.059012 17 H 4.390283 3.191331 3.937081 2.644480 3.967906 18 H 4.112419 2.619549 4.395603 3.049729 2.651111 19 H 7.249019 2.299234 5.747307 5.928505 6.023931 20 H 2.442165 5.982317 4.861489 2.341349 2.870271 21 H 4.857054 3.832187 5.963672 2.775787 4.292700 22 H 0.971000 6.708694 2.500653 3.460373 2.325618 23 H 3.727021 5.613533 0.970818 4.592520 3.464894 16 17 18 19 20 16 H 0.000000 17 H 2.429155 0.000000 18 H 3.972249 3.053059 0.000000 19 H 5.231854 3.456185 4.540690 0.000000 20 H 4.233950 4.720079 3.455279 7.567296 0.000000 21 H 4.787507 3.426514 2.334627 5.563818 3.341842 22 H 2.957812 4.947925 4.719654 7.580184 3.310770 23 H 2.305585 4.042932 4.980873 5.511368 5.728463 21 22 23 21 H 0.000000 22 H 5.733235 0.000000 23 H 6.529984 3.364298 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188272 1.086836 -0.225969 2 6 0 -1.799345 -0.213186 0.283812 3 6 0 -0.998567 -1.391426 -0.269750 4 8 0 0.362603 -1.282225 0.136768 5 6 0 1.008454 -0.115888 -0.374154 6 6 0 0.306745 1.165498 0.088462 7 6 0 2.451047 -0.198075 0.139150 8 8 0 3.135875 -1.165002 -0.522438 9 8 0 -1.798524 2.233137 0.350770 10 8 0 0.905397 2.245501 -0.607630 11 8 0 -3.153981 -0.236492 -0.144233 12 8 0 2.933903 0.483040 1.009771 13 8 0 -1.533700 -2.556335 0.272556 14 1 0 -1.304022 1.105829 -1.322531 15 1 0 -1.723618 -0.252094 1.380582 16 1 0 -1.044481 -1.393812 -1.374924 17 1 0 1.028304 -0.131170 -1.475391 18 1 0 0.439674 1.266469 1.174380 19 1 0 4.032825 -1.184071 -0.130225 20 1 0 -2.753250 2.149009 0.191877 21 1 0 0.422427 3.044112 -0.338951 22 1 0 -3.540160 -1.066857 0.178569 23 1 0 -1.050675 -3.312948 -0.097191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1251989 0.6310088 0.4350397 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.2076565419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.183131381 A.U. after 12 cycles Convg = 0.7386D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003877424 RMS 0.000534614 Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.12D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00244 0.00498 0.00555 0.01256 0.01307 Eigenvalues --- 0.01319 0.01337 0.01370 0.02912 0.03151 Eigenvalues --- 0.03397 0.03988 0.04784 0.04974 0.05032 Eigenvalues --- 0.05107 0.05484 0.05552 0.05989 0.06445 Eigenvalues --- 0.06530 0.06767 0.07054 0.08381 0.09213 Eigenvalues --- 0.11179 0.11608 0.14227 0.15791 0.16001 Eigenvalues --- 0.16004 0.16062 0.16483 0.17154 0.17251 Eigenvalues --- 0.18798 0.19248 0.20016 0.24701 0.25686 Eigenvalues --- 0.26760 0.26995 0.27559 0.31693 0.34221 Eigenvalues --- 0.34301 0.34329 0.34357 0.34473 0.37437 Eigenvalues --- 0.37911 0.39867 0.41126 0.41311 0.41577 Eigenvalues --- 0.42443 0.51339 0.51382 0.51435 0.51492 Eigenvalues --- 0.75063 0.85412 1.038471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.429 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.12723 0.29730 -0.41503 -0.00950 Cosine: 0.983 > 0.710 Length: 0.756 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03031905 RMS(Int)= 0.00116792 Iteration 2 RMS(Cart)= 0.00128374 RMS(Int)= 0.00001873 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00001864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001864 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88042 -0.00069 0.00303 -0.00083 0.00219 2.88261 R2 2.89081 -0.00023 0.00093 -0.00147 -0.00054 2.89027 R3 2.68517 -0.00051 0.00028 -0.00198 -0.00170 2.68347 R4 2.08402 0.00018 -0.00032 0.00033 0.00001 2.08404 R5 2.88821 -0.00047 0.00156 -0.00016 0.00140 2.88961 R6 2.68501 -0.00010 -0.00025 -0.00107 -0.00133 2.68368 R7 2.07883 0.00017 -0.00032 0.00039 0.00007 2.07890 R8 2.69242 -0.00035 0.00211 0.00199 0.00411 2.69653 R9 2.63037 0.00032 -0.00089 0.00014 -0.00076 2.62961 R10 2.09028 -0.00019 -0.00003 -0.00095 -0.00097 2.08931 R11 2.69808 0.00053 -0.00098 0.00021 -0.00077 2.69731 R12 2.89588 -0.00042 0.00144 -0.00139 0.00005 2.89594 R13 2.89770 -0.00197 0.00313 -0.00464 -0.00151 2.89619 R14 2.08157 -0.00002 -0.00093 -0.00091 -0.00184 2.07973 R15 2.67871 -0.00014 0.00012 -0.00042 -0.00030 2.67841 R16 2.07619 0.00009 -0.00014 0.00023 0.00010 2.07629 R17 2.56449 -0.00388 0.00830 0.00260 0.01090 2.57539 R18 2.27949 0.00040 -0.00115 -0.00001 -0.00117 2.27832 R19 1.85030 -0.00292 0.00167 -0.00453 -0.00286 1.84744 R20 1.83588 -0.00009 0.00031 0.00012 0.00044 1.83632 R21 1.83530 -0.00003 0.00024 0.00028 0.00052 1.83582 R22 1.83492 -0.00006 0.00022 0.00012 0.00034 1.83527 R23 1.83458 0.00011 -0.00001 0.00052 0.00052 1.83510 A1 1.94648 0.00012 0.00064 -0.00372 -0.00313 1.94336 A2 1.96073 -0.00041 0.00161 -0.00288 -0.00127 1.95946 A3 1.88090 0.00026 -0.00297 0.00370 0.00073 1.88164 A4 1.87006 0.00007 0.00175 0.00012 0.00188 1.87194 A5 1.88186 0.00003 -0.00153 0.00347 0.00194 1.88379 A6 1.92263 -0.00006 0.00044 -0.00049 -0.00005 1.92258 A7 1.90321 -0.00010 0.00324 0.00006 0.00326 1.90646 A8 1.87073 -0.00004 0.00087 -0.00066 0.00020 1.87093 A9 1.91348 0.00015 -0.00279 0.00042 -0.00235 1.91113 A10 1.95818 -0.00003 0.00035 -0.00037 -0.00004 1.95814 A11 1.87315 0.00015 -0.00240 0.00151 -0.00087 1.87228 A12 1.94487 -0.00014 0.00077 -0.00093 -0.00017 1.94470 A13 1.91572 0.00005 -0.00110 0.00050 -0.00063 1.91510 A14 1.87825 0.00023 -0.00114 0.00121 0.00008 1.87833 A15 1.91962 0.00022 -0.00105 0.00230 0.00124 1.92086 A16 1.89681 -0.00015 0.00070 -0.00066 0.00004 1.89686 A17 1.90170 0.00000 -0.00033 -0.00051 -0.00085 1.90085 A18 1.95143 -0.00036 0.00291 -0.00282 0.00009 1.95151 A19 1.97433 -0.00013 0.00013 -0.00202 -0.00193 1.97240 A20 1.94756 -0.00022 0.00058 -0.00341 -0.00286 1.94470 A21 1.83588 0.00027 -0.00102 0.00040 -0.00061 1.83527 A22 1.93325 -0.00000 -0.00008 0.00058 0.00051 1.93376 A23 1.95471 -0.00017 -0.00027 -0.00250 -0.00277 1.95194 A24 1.89828 0.00023 0.00093 0.00410 0.00503 1.90331 A25 1.89333 -0.00010 -0.00022 0.00075 0.00053 1.89385 A26 1.92033 -0.00010 0.00115 -0.00238 -0.00127 1.91906 A27 1.92941 0.00004 0.00061 0.00271 0.00332 1.93274 A28 1.90300 0.00017 -0.00158 0.00185 0.00027 1.90327 A29 1.87073 0.00002 0.00027 0.00079 0.00107 1.87180 A30 1.89634 0.00009 -0.00213 -0.00057 -0.00269 1.89365 A31 1.94362 -0.00023 0.00170 -0.00253 -0.00084 1.94278 A32 1.92810 0.00033 -0.00211 -0.00148 -0.00369 1.92441 A33 2.19930 -0.00056 0.00291 -0.00087 0.00195 2.20124 A34 2.15578 0.00022 -0.00093 0.00225 0.00122 2.15700 A35 1.85550 -0.00090 0.00613 -0.00091 0.00522 1.86072 A36 1.86065 -0.00044 0.00236 -0.00257 -0.00021 1.86044 A37 1.85525 -0.00026 0.00138 -0.00134 0.00004 1.85529 A38 1.86822 -0.00037 0.00211 -0.00225 -0.00014 1.86808 A39 1.88870 0.00013 -0.00069 -0.00009 -0.00078 1.88792 D1 -0.94131 -0.00026 0.00633 -0.00473 0.00162 -0.93969 D2 -3.06492 -0.00014 0.00358 -0.00392 -0.00033 -3.06525 D3 1.10480 -0.00004 0.00374 -0.00264 0.00110 1.10591 D4 -3.04118 -0.00014 0.00252 -0.00025 0.00228 -3.03889 D5 1.11840 -0.00003 -0.00023 0.00056 0.00033 1.11873 D6 -0.99506 0.00007 -0.00007 0.00184 0.00176 -0.99330 D7 1.12092 0.00002 0.00297 -0.00035 0.00264 1.12355 D8 -1.00269 0.00013 0.00022 0.00047 0.00068 -1.00201 D9 -3.11616 0.00023 0.00038 0.00175 0.00212 -3.11404 D10 0.88384 0.00037 -0.00617 0.01254 0.00636 0.89020 D11 2.94671 0.00036 -0.00476 0.01371 0.00894 2.95565 D12 -1.19428 0.00021 -0.00330 0.01354 0.01024 -1.18404 D13 3.03619 -0.00002 -0.00261 0.00670 0.00409 3.04027 D14 -1.18413 -0.00003 -0.00120 0.00786 0.00666 -1.17746 D15 0.95806 -0.00018 0.00027 0.00770 0.00797 0.96603 D16 -1.17781 -0.00004 -0.00195 0.00802 0.00607 -1.17174 D17 0.88506 -0.00005 -0.00054 0.00918 0.00865 0.89371 D18 3.02725 -0.00020 0.00092 0.00902 0.00995 3.03720 D19 -0.94137 -0.00005 0.00887 0.00219 0.01105 -0.93032 D20 -3.08491 0.00001 0.00587 0.00859 0.01447 -3.07044 D21 1.15571 -0.00003 0.00647 0.00464 0.01111 1.16682 D22 1.02302 0.00020 -0.00372 -0.00179 -0.00553 1.01749 D23 3.08440 0.00018 -0.00416 -0.00161 -0.00577 3.07863 D24 -1.06910 0.00002 -0.00195 -0.00291 -0.00487 -1.07397 D25 3.09268 0.00007 -0.00036 -0.00281 -0.00317 3.08950 D26 -1.12912 0.00006 -0.00080 -0.00262 -0.00342 -1.13254 D27 1.00056 -0.00011 0.00141 -0.00392 -0.00251 0.99805 D28 -1.04848 -0.00002 -0.00083 -0.00318 -0.00401 -1.05249 D29 1.01290 -0.00003 -0.00127 -0.00299 -0.00426 1.00865 D30 -3.14060 -0.00020 0.00094 -0.00429 -0.00335 3.13924 D31 3.13781 -0.00004 0.00290 0.00471 0.00759 -3.13778 D32 1.04908 0.00012 -0.00182 0.00528 0.00348 1.05257 D33 -1.05185 0.00004 0.00049 0.00426 0.00475 -1.04710 D34 -1.09569 -0.00008 -0.00048 0.00194 0.00147 -1.09422 D35 3.13766 -0.00031 0.00112 0.00058 0.00170 3.13937 D36 1.00732 0.00023 -0.00266 0.00475 0.00209 1.00941 D37 3.10823 0.00001 -0.00174 -0.00426 -0.00599 3.10224 D38 -1.10141 0.00012 -0.00330 -0.00335 -0.00667 -1.10808 D39 0.99840 -0.00020 -0.00146 -0.00619 -0.00764 0.99076 D40 1.04162 0.00004 0.00289 0.00589 0.00877 1.05039 D41 -3.11829 -0.00012 0.00224 0.00120 0.00344 -3.11486 D42 -1.07602 -0.00009 0.00137 0.00260 0.00397 -1.07205 D43 -0.90951 -0.00010 0.00052 -0.01409 -0.01356 -0.92307 D44 -3.00824 -0.00010 -0.00102 -0.01647 -0.01749 -3.02573 D45 1.17268 0.00011 -0.00202 -0.01359 -0.01561 1.15708 D46 -2.96247 -0.00018 0.00160 -0.01069 -0.00910 -2.97157 D47 1.22198 -0.00018 0.00006 -0.01308 -0.01303 1.20895 D48 -0.88028 0.00003 -0.00094 -0.01020 -0.01115 -0.89143 D49 1.22832 -0.00009 0.00143 -0.01278 -0.01135 1.21697 D50 -0.87041 -0.00010 -0.00011 -0.01517 -0.01528 -0.88570 D51 -2.97267 0.00011 -0.00111 -0.01228 -0.01340 -2.98607 D52 1.26643 0.00013 0.02542 0.06409 0.08951 1.35594 D53 -1.86989 0.00089 0.03475 0.08355 0.11831 -1.75158 D54 -2.89815 -0.00007 0.02531 0.05879 0.08410 -2.81405 D55 0.24871 0.00070 0.03464 0.07825 0.11290 0.36161 D56 -0.80286 0.00004 0.02615 0.06284 0.08899 -0.71387 D57 2.34400 0.00081 0.03549 0.08230 0.11779 2.46178 D58 1.00032 0.00005 -0.01001 -0.00847 -0.01847 0.98185 D59 3.09326 -0.00003 -0.00812 -0.00933 -0.01745 3.07581 D60 -1.11800 -0.00004 -0.00956 -0.01097 -0.02053 -1.13853 D61 -3.11104 0.00041 0.00787 0.01429 0.02214 -3.08890 D62 0.02545 -0.00034 -0.00121 -0.00460 -0.00579 0.01966 Item Value Threshold Converged? Maximum Force 0.003877 0.002500 NO RMS Force 0.000535 0.001667 YES Maximum Displacement 0.161868 0.010000 NO RMS Displacement 0.030393 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.490331 1.529117 0.000000 4 O 2.856863 2.418129 1.426943 0.000000 5 C 2.507477 2.884084 2.380297 1.427356 0.000000 6 C 1.529464 2.522820 2.893654 2.446152 1.532464 7 C 3.874301 4.252776 3.672837 2.351564 1.532597 8 O 4.880356 5.118354 4.187411 2.904282 2.377555 9 O 1.420031 2.446443 3.765189 4.132666 3.730921 10 O 2.425557 3.763988 4.125858 3.645785 2.375977 11 O 2.371624 1.420145 2.448580 3.680908 4.167351 12 O 4.349323 4.812210 4.503215 3.189794 2.445594 13 O 3.696269 2.358556 1.391532 2.290106 3.582641 14 H 1.102825 2.138265 2.734159 3.260757 2.779040 15 H 2.158105 1.100107 2.132472 2.640681 3.250898 16 H 2.745702 2.172603 1.105614 2.069099 2.616790 17 H 2.817500 3.325664 2.671266 2.089021 1.100546 18 H 2.154854 2.820263 3.340185 2.740359 2.150363 19 H 5.694269 5.947848 5.061081 3.710766 3.218244 20 H 1.936232 2.543089 3.976246 4.632690 4.425192 21 H 2.532513 3.987323 4.659333 4.350955 3.214520 22 H 3.215380 1.941136 2.602478 3.912195 4.678613 23 H 4.407370 3.211879 1.929285 2.488715 3.814822 6 7 8 9 10 6 C 0.000000 7 C 2.538626 0.000000 8 O 3.705478 1.362836 0.000000 9 O 2.375745 4.899539 6.048662 0.000000 10 O 1.417352 2.976103 4.025585 2.869335 0.000000 11 O 3.739493 5.610333 6.390275 2.859565 4.784359 12 O 2.880198 1.205636 2.264686 5.100184 3.183558 13 O 4.153589 4.632515 5.000608 4.796782 5.460615 14 H 2.143411 4.229856 5.026888 2.076522 2.595454 15 H 2.789165 4.359428 5.345610 2.687545 4.131373 16 H 3.248565 3.990269 4.286601 4.093101 4.215498 17 H 2.158860 2.151975 2.499544 4.110871 2.545078 18 H 1.098725 2.693517 4.016173 2.578530 2.085216 19 H 4.407334 1.890728 0.977625 6.777071 4.632203 20 H 3.215909 5.706781 6.791492 0.971739 3.751906 21 H 1.930173 3.850851 4.968770 2.457359 0.971474 22 H 4.446589 6.054403 6.751158 3.732452 5.602838 23 H 4.683095 4.695525 4.796264 5.614481 5.920849 11 12 13 14 15 11 O 0.000000 12 O 6.214559 0.000000 13 O 2.862160 5.394417 0.000000 14 H 2.572680 4.892930 4.008212 0.000000 15 H 2.090051 4.689203 2.561649 3.054060 0.000000 16 H 2.702622 4.984125 2.074155 2.525826 3.059273 17 H 4.381997 3.215668 3.935428 2.639055 3.964984 18 H 4.106669 2.614339 4.380448 3.051135 2.640130 19 H 7.264243 2.310348 5.787894 5.912101 6.062086 20 H 2.436866 5.986667 4.855865 2.344660 2.858683 21 H 4.852827 3.887232 5.961544 2.773987 4.284427 22 H 0.971182 6.673235 2.504305 3.463714 2.323146 23 H 3.726840 5.554923 0.971091 4.599498 3.464572 16 17 18 19 20 16 H 0.000000 17 H 2.426434 0.000000 18 H 3.968936 3.054245 0.000000 19 H 5.235705 3.434797 4.553658 0.000000 20 H 4.238398 4.717344 3.455609 7.568643 0.000000 21 H 4.796252 3.432692 2.341563 5.539248 3.341131 22 H 2.959065 4.942508 4.710453 7.607264 3.301600 23 H 2.301872 4.043249 4.968312 5.555935 5.723696 21 22 23 21 H 0.000000 22 H 5.728342 0.000000 23 H 6.530805 3.365945 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186959 1.088213 -0.232132 2 6 0 -1.801608 -0.212324 0.275500 3 6 0 -0.998469 -1.394719 -0.267738 4 8 0 0.363120 -1.281905 0.143982 5 6 0 1.007298 -0.117265 -0.371765 6 6 0 0.305505 1.163053 0.093763 7 6 0 2.449043 -0.196189 0.142041 8 8 0 3.164920 -1.090401 -0.596354 9 8 0 -1.801114 2.233249 0.340752 10 8 0 0.914089 2.247114 -0.586916 11 8 0 -3.152989 -0.236243 -0.160402 12 8 0 2.901873 0.405208 1.083754 13 8 0 -1.535107 -2.555771 0.280296 14 1 0 -1.296315 1.107256 -1.329356 15 1 0 -1.732705 -0.247257 1.372891 16 1 0 -1.039059 -1.405064 -1.372558 17 1 0 1.026931 -0.136449 -1.471969 18 1 0 0.430931 1.253528 1.181550 19 1 0 4.055405 -1.134615 -0.195315 20 1 0 -2.756061 2.143127 0.185089 21 1 0 0.420343 3.042919 -0.328709 22 1 0 -3.542894 -1.063293 0.166945 23 1 0 -1.053775 -3.314768 -0.087481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1261235 0.6279745 0.4363075 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 911.9095429312 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.183310643 A.U. after 12 cycles Convg = 0.5769D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007840496 RMS 0.000805669 Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.62D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00152 0.00499 0.00555 0.01260 0.01307 Eigenvalues --- 0.01320 0.01344 0.01370 0.02908 0.03164 Eigenvalues --- 0.03987 0.04102 0.04792 0.04951 0.05051 Eigenvalues --- 0.05161 0.05489 0.05586 0.05984 0.06411 Eigenvalues --- 0.06527 0.06773 0.07041 0.08434 0.09202 Eigenvalues --- 0.11177 0.11612 0.14188 0.15822 0.16001 Eigenvalues --- 0.16004 0.16081 0.16466 0.17103 0.17207 Eigenvalues --- 0.18796 0.19279 0.20019 0.25280 0.25713 Eigenvalues --- 0.26752 0.27071 0.27805 0.31545 0.34234 Eigenvalues --- 0.34303 0.34334 0.34356 0.34459 0.37218 Eigenvalues --- 0.37908 0.40134 0.41128 0.41338 0.41767 Eigenvalues --- 0.42265 0.51356 0.51381 0.51433 0.51507 Eigenvalues --- 0.73270 0.96669 1.179301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.84004 -0.39225 -0.88613 0.35859 0.20039 DIIS coeff's: -0.14139 0.02075 Cosine: 0.772 > 0.560 Length: 1.699 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.04853024 RMS(Int)= 0.00264461 Iteration 2 RMS(Cart)= 0.00319689 RMS(Int)= 0.00006933 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00006886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006886 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88261 -0.00108 0.00075 -0.00097 -0.00030 2.88231 R2 2.89027 -0.00047 -0.00136 -0.00034 -0.00174 2.88852 R3 2.68347 0.00000 -0.00175 0.00147 -0.00028 2.68319 R4 2.08404 0.00024 -0.00004 0.00032 0.00029 2.08432 R5 2.88961 -0.00078 0.00068 -0.00175 -0.00109 2.88853 R6 2.68368 0.00035 -0.00120 0.00160 0.00041 2.68409 R7 2.07890 0.00017 0.00021 -0.00013 0.00008 2.07898 R8 2.69653 -0.00113 0.00383 -0.00150 0.00237 2.69890 R9 2.62961 0.00039 0.00040 0.00004 0.00045 2.63006 R10 2.08931 -0.00000 -0.00129 0.00027 -0.00102 2.08829 R11 2.69731 0.00061 -0.00052 0.00220 0.00177 2.69908 R12 2.89594 -0.00073 -0.00071 -0.00027 -0.00097 2.89497 R13 2.89619 -0.00161 -0.00485 0.00004 -0.00480 2.89139 R14 2.07973 0.00024 -0.00147 -0.00013 -0.00159 2.07814 R15 2.67841 0.00000 -0.00007 0.00045 0.00038 2.67879 R16 2.07629 0.00009 0.00019 -0.00009 0.00010 2.07639 R17 2.57539 -0.00784 0.00520 -0.00196 0.00324 2.57863 R18 2.27832 0.00030 -0.00079 0.00031 -0.00048 2.27784 R19 1.84744 -0.00167 -0.00692 0.00207 -0.00484 1.84260 R20 1.83632 -0.00026 0.00049 -0.00032 0.00017 1.83649 R21 1.83582 -0.00022 0.00064 -0.00042 0.00022 1.83604 R22 1.83527 -0.00023 0.00046 -0.00038 0.00008 1.83535 R23 1.83510 -0.00015 0.00090 -0.00084 0.00005 1.83515 A1 1.94336 0.00015 -0.00497 0.00019 -0.00509 1.93826 A2 1.95946 -0.00036 -0.00182 -0.00064 -0.00233 1.95713 A3 1.88164 0.00028 0.00240 0.00060 0.00299 1.88463 A4 1.87194 0.00001 0.00124 0.00153 0.00290 1.87484 A5 1.88379 -0.00003 0.00302 -0.00036 0.00269 1.88649 A6 1.92258 -0.00005 0.00039 -0.00136 -0.00104 1.92154 A7 1.90646 -0.00019 0.00175 -0.00046 0.00098 1.90744 A8 1.87093 -0.00010 0.00003 0.00033 0.00050 1.87143 A9 1.91113 0.00026 -0.00226 0.00159 -0.00066 1.91047 A10 1.95814 0.00004 -0.00006 -0.00059 -0.00056 1.95758 A11 1.87228 0.00014 0.00051 0.00042 0.00094 1.87322 A12 1.94470 -0.00015 0.00010 -0.00123 -0.00120 1.94350 A13 1.91510 0.00029 -0.00062 0.00103 0.00024 1.91533 A14 1.87833 0.00015 0.00075 -0.00043 0.00038 1.87872 A15 1.92086 0.00011 0.00208 -0.00038 0.00169 1.92255 A16 1.89686 -0.00027 -0.00043 -0.00011 -0.00048 1.89638 A17 1.90085 -0.00000 -0.00068 0.00049 -0.00020 1.90065 A18 1.95151 -0.00027 -0.00103 -0.00057 -0.00163 1.94989 A19 1.97240 -0.00032 -0.00216 -0.00066 -0.00293 1.96947 A20 1.94470 -0.00015 -0.00398 -0.00094 -0.00506 1.93964 A21 1.83527 0.00005 -0.00055 -0.00160 -0.00216 1.83311 A22 1.93376 0.00002 0.00075 -0.00104 -0.00024 1.93352 A23 1.95194 -0.00010 -0.00302 0.00047 -0.00252 1.94943 A24 1.90331 0.00003 0.00531 0.00006 0.00537 1.90867 A25 1.89385 0.00016 0.00139 0.00311 0.00449 1.89834 A26 1.91906 -0.00021 -0.00274 0.00074 -0.00226 1.91679 A27 1.93274 0.00008 0.00326 0.00012 0.00338 1.93612 A28 1.90327 0.00017 0.00124 0.00018 0.00146 1.90472 A29 1.87180 -0.00002 0.00107 0.00042 0.00159 1.87339 A30 1.89365 0.00016 -0.00186 -0.00114 -0.00297 1.89068 A31 1.94278 -0.00019 -0.00103 -0.00033 -0.00140 1.94139 A32 1.92441 0.00102 -0.00160 0.00404 0.00245 1.92686 A33 2.20124 -0.00088 0.00204 -0.00442 -0.00238 2.19887 A34 2.15700 -0.00013 -0.00048 0.00033 -0.00015 2.15685 A35 1.86072 -0.00183 0.00371 -0.00399 -0.00028 1.86045 A36 1.86044 -0.00035 -0.00183 0.00195 0.00012 1.86056 A37 1.85529 -0.00023 -0.00101 0.00081 -0.00020 1.85509 A38 1.86808 -0.00026 -0.00216 0.00285 0.00069 1.86876 A39 1.88792 0.00035 -0.00094 0.00154 0.00060 1.88852 D1 -0.93969 -0.00024 -0.00527 0.00043 -0.00476 -0.94445 D2 -3.06525 -0.00012 -0.00620 0.00121 -0.00496 -3.07021 D3 1.10591 -0.00003 -0.00503 0.00158 -0.00344 1.10247 D4 -3.03889 -0.00011 -0.00214 -0.00122 -0.00331 -3.04220 D5 1.11873 0.00001 -0.00308 -0.00044 -0.00350 1.11522 D6 -0.99330 0.00009 -0.00190 -0.00007 -0.00199 -0.99529 D7 1.12355 -0.00002 -0.00306 0.00047 -0.00257 1.12098 D8 -1.00201 0.00010 -0.00399 0.00125 -0.00277 -1.00478 D9 -3.11404 0.00019 -0.00281 0.00162 -0.00125 -3.11529 D10 0.89020 0.00042 0.01441 -0.00024 0.01406 0.90426 D11 2.95565 0.00032 0.01594 0.00082 0.01669 2.97234 D12 -1.18404 0.00024 0.01757 0.00060 0.01814 -1.16590 D13 3.04027 0.00008 0.00988 0.00010 0.00991 3.05019 D14 -1.17746 -0.00002 0.01140 0.00116 0.01254 -1.16492 D15 0.96603 -0.00010 0.01303 0.00095 0.01400 0.98002 D16 -1.17174 0.00001 0.01260 -0.00086 0.01170 -1.16004 D17 0.89371 -0.00009 0.01412 0.00020 0.01432 0.90803 D18 3.03720 -0.00016 0.01575 -0.00002 0.01578 3.05298 D19 -0.93032 -0.00012 0.00531 0.00095 0.00614 -0.92418 D20 -3.07044 -0.00010 0.01181 0.00008 0.01200 -3.05844 D21 1.16682 -0.00004 0.00730 0.00037 0.00768 1.17450 D22 1.01749 0.00033 -0.00265 0.00107 -0.00165 1.01584 D23 3.07863 0.00025 -0.00311 0.00126 -0.00188 3.07675 D24 -1.07397 0.00008 -0.00265 0.00006 -0.00260 -1.07657 D25 3.08950 0.00011 -0.00149 0.00082 -0.00073 3.08877 D26 -1.13254 0.00003 -0.00195 0.00101 -0.00096 -1.13350 D27 0.99805 -0.00014 -0.00149 -0.00020 -0.00168 0.99636 D28 -1.05249 0.00005 -0.00110 -0.00081 -0.00194 -1.05443 D29 1.00865 -0.00003 -0.00155 -0.00062 -0.00216 1.00648 D30 3.13924 -0.00020 -0.00110 -0.00182 -0.00289 3.13635 D31 -3.13778 -0.00011 0.00820 0.00149 0.00958 -3.12820 D32 1.05257 0.00017 0.00605 0.00219 0.00838 1.06094 D33 -1.04710 0.00006 0.00548 0.00293 0.00840 -1.03870 D34 -1.09422 -0.00008 0.00210 -0.00102 0.00113 -1.09309 D35 3.13937 -0.00027 0.00180 -0.00102 0.00081 3.14018 D36 1.00941 0.00023 0.00376 -0.00055 0.00322 1.01263 D37 3.10224 -0.00008 -0.00530 -0.00257 -0.00780 3.09443 D38 -1.10808 0.00020 -0.00585 -0.00165 -0.00757 -1.11565 D39 0.99076 -0.00015 -0.00770 -0.00147 -0.00915 0.98161 D40 1.05039 -0.00000 0.00874 -0.00068 0.00798 1.05837 D41 -3.11486 -0.00017 0.00248 -0.00164 0.00082 -3.11403 D42 -1.07205 0.00005 0.00420 0.00061 0.00478 -1.06727 D43 -0.92307 -0.00011 -0.01802 0.00081 -0.01715 -0.94022 D44 -3.02573 -0.00008 -0.02090 -0.00002 -0.02090 -3.04663 D45 1.15708 0.00007 -0.01926 0.00076 -0.01848 1.13859 D46 -2.97157 -0.00001 -0.01270 0.00313 -0.00955 -2.98112 D47 1.20895 0.00002 -0.01558 0.00230 -0.01330 1.19565 D48 -0.89143 0.00017 -0.01394 0.00309 -0.01089 -0.90231 D49 1.21697 -0.00016 -0.01605 -0.00109 -0.01713 1.19984 D50 -0.88570 -0.00013 -0.01893 -0.00192 -0.02088 -0.90657 D51 -2.98607 0.00002 -0.01729 -0.00113 -0.01847 -3.00454 D52 1.35594 0.00064 0.10030 0.05231 0.15264 1.50859 D53 -1.75158 0.00027 0.10082 0.05417 0.15502 -1.59656 D54 -2.81405 0.00044 0.09339 0.05043 0.14379 -2.67027 D55 0.36161 0.00007 0.09390 0.05228 0.14617 0.50777 D56 -0.71387 0.00052 0.09903 0.05285 0.15187 -0.56200 D57 2.46178 0.00015 0.09955 0.05470 0.15425 2.61603 D58 0.98185 0.00018 -0.01344 -0.00445 -0.01781 0.96405 D59 3.07581 -0.00004 -0.01433 -0.00322 -0.01762 3.05819 D60 -1.13853 0.00004 -0.01649 -0.00454 -0.02104 -1.15957 D61 -3.08890 -0.00026 0.00763 -0.00026 0.00735 -3.08156 D62 0.01966 0.00008 0.00714 -0.00218 0.00498 0.02464 Item Value Threshold Converged? Maximum Force 0.007840 0.002500 NO RMS Force 0.000806 0.001667 YES Maximum Displacement 0.256902 0.010000 NO RMS Displacement 0.048522 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525251 0.000000 3 C 2.490599 1.528542 0.000000 4 O 2.857308 2.418859 1.428197 0.000000 5 C 2.504314 2.881990 2.379811 1.428290 0.000000 6 C 1.528541 2.517531 2.890735 2.442263 1.531952 7 C 3.868855 4.248803 3.669657 2.348297 1.530057 8 O 4.865621 5.160701 4.259007 2.994179 2.378797 9 O 1.419883 2.444277 3.764013 4.134010 3.730606 10 O 2.427772 3.763772 4.131622 3.645902 2.377099 11 O 2.372098 1.420359 2.447811 3.681680 4.164826 12 O 4.354227 4.771722 4.445757 3.119098 2.441593 13 O 3.696679 2.358596 1.391768 2.290925 3.582900 14 H 1.102977 2.140475 2.736048 3.260413 2.772032 15 H 2.157514 1.100149 2.132710 2.642905 3.251363 16 H 2.748646 2.172929 1.105074 2.069625 2.616543 17 H 2.809647 3.318375 2.667248 2.089015 1.099703 18 H 2.155156 2.806554 3.324755 2.724393 2.147746 19 H 5.680516 5.979182 5.111847 3.771529 3.215875 20 H 1.936247 2.537937 3.971599 4.631089 4.422757 21 H 2.527827 3.979816 4.658144 4.348464 3.214665 22 H 3.215986 1.941821 2.605943 3.916082 4.679377 23 H 4.408233 3.211881 1.929911 2.493101 3.818509 6 7 8 9 10 6 C 0.000000 7 C 2.533937 0.000000 8 O 3.677123 1.364552 0.000000 9 O 2.377396 4.898427 6.026488 0.000000 10 O 1.417554 2.965239 3.931053 2.867717 0.000000 11 O 3.736445 5.605960 6.426497 2.855674 4.788908 12 O 2.901192 1.205381 2.265913 5.121635 3.251165 13 O 4.148540 4.630455 5.113505 4.794920 5.463356 14 H 2.144734 4.219710 4.983559 2.075776 2.606930 15 H 2.780854 4.358741 5.412330 2.685166 4.122713 16 H 3.251831 3.986459 4.327577 4.094127 4.232720 17 H 2.161742 2.152458 2.456321 4.105223 2.560065 18 H 1.098776 2.690622 4.014583 2.588388 2.084459 19 H 4.383415 1.890181 0.975062 6.759160 4.551624 20 H 3.216562 5.703559 6.775982 0.971831 3.755112 21 H 1.930296 3.846364 4.882058 2.448965 0.971593 22 H 4.442809 6.052995 6.816226 3.726032 5.606761 23 H 4.681558 4.698318 4.928419 5.613456 5.927991 11 12 13 14 15 11 O 0.000000 12 O 6.179389 0.000000 13 O 2.862273 5.308216 0.000000 14 H 2.577204 4.910398 4.011474 0.000000 15 H 2.089438 4.630864 2.561532 3.055392 0.000000 16 H 2.702217 4.949608 2.072816 2.530910 3.059760 17 H 4.373264 3.242155 3.933013 2.626043 3.960768 18 H 4.096273 2.614306 4.359570 3.053367 2.620762 19 H 7.291133 2.310894 5.874190 5.873987 6.115737 20 H 2.429346 5.997395 4.849860 2.346817 2.852532 21 H 4.847969 3.963600 5.957363 2.776929 4.270014 22 H 0.971224 6.620526 2.508498 3.470438 2.319958 23 H 3.724342 5.468872 0.971120 4.601414 3.466485 16 17 18 19 20 16 H 0.000000 17 H 2.422683 0.000000 18 H 3.961143 3.055329 0.000000 19 H 5.261334 3.402824 4.552607 0.000000 20 H 4.236343 4.709374 3.460239 7.555504 0.000000 21 H 4.804788 3.440635 2.348366 5.466482 3.337662 22 H 2.963875 4.938782 4.694829 7.658244 3.290290 23 H 2.297759 4.044004 4.951680 5.658024 5.717524 21 22 23 21 H 0.000000 22 H 5.721819 0.000000 23 H 6.531032 3.367891 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177453 1.092425 -0.237954 2 6 0 -1.804624 -0.203569 0.265485 3 6 0 -1.007422 -1.392139 -0.271369 4 8 0 0.353928 -1.288793 0.147905 5 6 0 1.006040 -0.127109 -0.367122 6 6 0 0.310397 1.152742 0.107155 7 6 0 2.442644 -0.215599 0.151926 8 8 0 3.208829 -0.963495 -0.694014 9 8 0 -1.792207 2.239848 0.329111 10 8 0 0.938306 2.242184 -0.547296 11 8 0 -3.153535 -0.218486 -0.179079 12 8 0 2.855693 0.263156 1.178146 13 8 0 -1.555049 -2.548902 0.275461 14 1 0 -1.275355 1.113843 -1.336368 15 1 0 -1.744281 -0.237643 1.363449 16 1 0 -1.041734 -1.405952 -1.375823 17 1 0 1.025301 -0.145582 -1.466502 18 1 0 0.424537 1.224249 1.197645 19 1 0 4.091546 -1.029764 -0.285157 20 1 0 -2.746681 2.151084 0.169248 21 1 0 0.437654 3.036116 -0.296272 22 1 0 -3.554147 -1.038546 0.153016 23 1 0 -1.082053 -3.312419 -0.093851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1306632 0.6231968 0.4382219 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 911.8581562736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.183570202 A.U. after 13 cycles Convg = 0.3651D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008855681 RMS 0.000864431 Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.44D+00 RLast= 3.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00083 0.00506 0.00561 0.01263 0.01307 Eigenvalues --- 0.01317 0.01331 0.01371 0.02902 0.03174 Eigenvalues --- 0.04022 0.04105 0.04787 0.04896 0.05024 Eigenvalues --- 0.05189 0.05487 0.05591 0.05982 0.06312 Eigenvalues --- 0.06528 0.06775 0.07014 0.08439 0.09202 Eigenvalues --- 0.11170 0.11593 0.14133 0.15819 0.16002 Eigenvalues --- 0.16004 0.16082 0.16554 0.16848 0.17174 Eigenvalues --- 0.18785 0.19354 0.20027 0.23760 0.25684 Eigenvalues --- 0.26729 0.26933 0.27679 0.31381 0.34215 Eigenvalues --- 0.34307 0.34347 0.34365 0.34460 0.36471 Eigenvalues --- 0.38093 0.38682 0.41122 0.41248 0.41591 Eigenvalues --- 0.42304 0.51360 0.51382 0.51433 0.51502 Eigenvalues --- 0.64723 0.88231 1.013481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.72103 -2.18723 0.20972 0.09980 0.15983 DIIS coeff's: -0.06828 0.06286 0.00227 Cosine: 0.904 > 0.490 Length: 1.365 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06830472 RMS(Int)= 0.01271135 Iteration 2 RMS(Cart)= 0.01781689 RMS(Int)= 0.00038676 Iteration 3 RMS(Cart)= 0.00047053 RMS(Int)= 0.00003948 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003948 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88231 -0.00089 -0.00247 0.00015 -0.00225 2.88006 R2 2.88852 -0.00046 -0.00248 -0.00131 -0.00380 2.88472 R3 2.68319 0.00010 0.00046 0.00035 0.00082 2.68401 R4 2.08432 0.00015 0.00048 -0.00023 0.00026 2.08458 R5 2.88853 -0.00046 -0.00292 0.00124 -0.00162 2.88690 R6 2.68409 0.00030 0.00173 0.00013 0.00186 2.68595 R7 2.07898 0.00007 0.00010 -0.00039 -0.00028 2.07870 R8 2.69890 -0.00137 0.00096 -0.00212 -0.00115 2.69775 R9 2.63006 0.00024 0.00227 -0.00019 0.00208 2.63214 R10 2.08829 0.00021 -0.00146 0.00109 -0.00037 2.08792 R11 2.69908 0.00066 0.00445 0.00150 0.00589 2.70497 R12 2.89497 -0.00053 -0.00174 -0.00026 -0.00206 2.89291 R13 2.89139 -0.00049 -0.01068 0.00317 -0.00751 2.88387 R14 2.07814 0.00024 -0.00138 -0.00046 -0.00183 2.07631 R15 2.67879 0.00001 0.00096 0.00021 0.00117 2.67996 R16 2.07639 0.00009 0.00006 0.00025 0.00032 2.07670 R17 2.57863 -0.00886 -0.00728 -0.00503 -0.01231 2.56632 R18 2.27784 0.00059 0.00124 0.00068 0.00192 2.27976 R19 1.84260 0.00081 -0.00898 0.00461 -0.00437 1.83822 R20 1.83649 -0.00034 0.00004 -0.00056 -0.00052 1.83597 R21 1.83604 -0.00024 0.00012 -0.00019 -0.00007 1.83597 R22 1.83535 -0.00032 -0.00001 -0.00062 -0.00063 1.83472 R23 1.83515 -0.00024 -0.00007 -0.00048 -0.00055 1.83460 A1 1.93826 0.00019 -0.00629 0.00130 -0.00487 1.93340 A2 1.95713 -0.00004 -0.00498 0.00342 -0.00163 1.95550 A3 1.88463 0.00012 0.00648 -0.00095 0.00559 1.89022 A4 1.87484 -0.00027 0.00332 -0.00444 -0.00121 1.87363 A5 1.88649 -0.00004 0.00464 -0.00145 0.00320 1.88969 A6 1.92154 0.00003 -0.00305 0.00201 -0.00101 1.92054 A7 1.90744 -0.00015 -0.00080 0.00249 0.00186 1.90931 A8 1.87143 -0.00018 0.00078 -0.00255 -0.00185 1.86958 A9 1.91047 0.00023 0.00179 -0.00081 0.00097 1.91144 A10 1.95758 0.00013 -0.00167 -0.00021 -0.00186 1.95572 A11 1.87322 0.00002 0.00356 -0.00095 0.00257 1.87579 A12 1.94350 -0.00006 -0.00371 0.00208 -0.00159 1.94191 A13 1.91533 0.00023 0.00198 0.00103 0.00307 1.91840 A14 1.87872 0.00004 0.00171 -0.00148 0.00020 1.87891 A15 1.92255 -0.00000 0.00286 -0.00260 0.00029 1.92284 A16 1.89638 -0.00016 -0.00143 0.00060 -0.00085 1.89553 A17 1.90065 0.00001 0.00065 0.00007 0.00075 1.90141 A18 1.94989 -0.00011 -0.00581 0.00243 -0.00338 1.94651 A19 1.96947 -0.00020 -0.00323 -0.00017 -0.00339 1.96608 A20 1.93964 -0.00010 -0.00761 -0.00220 -0.00981 1.92983 A21 1.83311 0.00027 -0.00190 0.00299 0.00102 1.83414 A22 1.93352 -0.00003 -0.00143 0.00110 -0.00030 1.93321 A23 1.94943 -0.00036 -0.00167 -0.00591 -0.00757 1.94185 A24 1.90867 0.00002 0.00575 0.00106 0.00680 1.91548 A25 1.89834 0.00022 0.00672 0.00309 0.00979 1.90813 A26 1.91679 -0.00023 -0.00254 -0.00049 -0.00306 1.91374 A27 1.93612 0.00013 0.00351 0.00110 0.00470 1.94082 A28 1.90472 0.00010 0.00279 -0.00038 0.00244 1.90717 A29 1.87339 -0.00007 0.00263 -0.00090 0.00174 1.87513 A30 1.89068 0.00017 -0.00258 -0.00176 -0.00432 1.88636 A31 1.94139 -0.00010 -0.00416 0.00233 -0.00184 1.93954 A32 1.92686 0.00134 0.00935 0.00603 0.01544 1.94230 A33 2.19887 -0.00117 -0.00828 -0.00536 -0.01358 2.18529 A34 2.15685 -0.00016 -0.00101 -0.00084 -0.00178 2.15507 A35 1.86045 -0.00162 -0.00283 -0.00230 -0.00514 1.85531 A36 1.86056 -0.00046 -0.00089 -0.00314 -0.00404 1.85652 A37 1.85509 -0.00021 -0.00112 -0.00063 -0.00175 1.85334 A38 1.86876 -0.00039 0.00019 -0.00322 -0.00303 1.86573 A39 1.88852 0.00029 0.00110 0.00014 0.00125 1.88976 D1 -0.94445 -0.00013 -0.00767 0.00680 -0.00086 -0.94530 D2 -3.07021 -0.00010 -0.00576 0.00714 0.00142 -3.06878 D3 1.10247 -0.00006 -0.00278 0.00663 0.00389 1.10636 D4 -3.04220 0.00010 -0.00407 0.00924 0.00513 -3.03707 D5 1.11522 0.00014 -0.00216 0.00958 0.00742 1.12264 D6 -0.99529 0.00018 0.00082 0.00906 0.00988 -0.98540 D7 1.12098 0.00000 -0.00156 0.00521 0.00364 1.12462 D8 -1.00478 0.00004 0.00035 0.00555 0.00592 -0.99886 D9 -3.11529 0.00008 0.00333 0.00504 0.00839 -3.10690 D10 0.90426 0.00027 0.01990 -0.00038 0.01956 0.92382 D11 2.97234 0.00012 0.02379 -0.00112 0.02268 2.99502 D12 -1.16590 0.00014 0.02285 0.00228 0.02515 -1.14075 D13 3.05019 0.00017 0.01199 0.00173 0.01374 3.06393 D14 -1.16492 0.00002 0.01588 0.00099 0.01687 -1.14806 D15 0.98002 0.00004 0.01494 0.00439 0.01934 0.99936 D16 -1.16004 0.00004 0.01268 0.00091 0.01361 -1.14643 D17 0.90803 -0.00011 0.01657 0.00017 0.01674 0.92477 D18 3.05298 -0.00009 0.01563 0.00357 0.01921 3.07219 D19 -0.92418 -0.00013 0.00088 -0.00165 -0.00072 -0.92490 D20 -3.05844 -0.00017 0.00963 -0.00240 0.00718 -3.05126 D21 1.17450 0.00002 0.00382 0.00079 0.00459 1.17909 D22 1.01584 0.00024 -0.00100 -0.00741 -0.00836 1.00748 D23 3.07675 0.00020 -0.00059 -0.00698 -0.00756 3.06919 D24 -1.07657 0.00008 -0.00490 -0.00652 -0.01141 -1.08798 D25 3.08877 0.00000 -0.00156 -0.00909 -0.01060 3.07818 D26 -1.13350 -0.00004 -0.00115 -0.00866 -0.00980 -1.14330 D27 0.99636 -0.00015 -0.00545 -0.00820 -0.01365 0.98272 D28 -1.05443 0.00003 -0.00478 -0.00727 -0.01201 -1.06644 D29 1.00648 -0.00001 -0.00437 -0.00684 -0.01122 0.99526 D30 3.13635 -0.00013 -0.00867 -0.00638 -0.01506 3.12129 D31 -3.12820 -0.00011 0.01024 -0.00009 0.01022 -3.11798 D32 1.06094 0.00010 0.01170 -0.00138 0.01022 1.07116 D33 -1.03870 0.00002 0.01077 -0.00147 0.00932 -1.02938 D34 -1.09309 -0.00006 0.00204 0.00121 0.00322 -1.08987 D35 3.14018 -0.00015 -0.00032 0.00207 0.00173 -3.14127 D36 1.01263 0.00008 0.00724 -0.00130 0.00592 1.01855 D37 3.09443 -0.00006 -0.00935 0.00010 -0.00926 3.08518 D38 -1.11565 0.00014 -0.00681 0.00082 -0.00596 -1.12162 D39 0.98161 -0.00001 -0.01047 0.00281 -0.00768 0.97393 D40 1.05837 0.00003 0.00690 0.00555 0.01238 1.07075 D41 -3.11403 -0.00029 -0.00039 -0.00093 -0.00135 -3.11538 D42 -1.06727 0.00011 0.00572 0.00495 0.01065 -1.05662 D43 -0.94022 0.00002 -0.02011 -0.00528 -0.02537 -0.96558 D44 -3.04663 0.00004 -0.02462 -0.00579 -0.03034 -3.07697 D45 1.13859 0.00010 -0.01970 -0.00708 -0.02674 1.11185 D46 -2.98112 -0.00003 -0.01182 -0.00385 -0.01572 -2.99684 D47 1.19565 -0.00001 -0.01633 -0.00436 -0.02069 1.17496 D48 -0.90231 0.00006 -0.01142 -0.00565 -0.01709 -0.91940 D49 1.19984 -0.00009 -0.02297 -0.00463 -0.02765 1.17219 D50 -0.90657 -0.00006 -0.02748 -0.00514 -0.03262 -0.93920 D51 -3.00454 0.00000 -0.02257 -0.00643 -0.02902 -3.03356 D52 1.50859 0.00052 0.19076 0.06880 0.25962 1.76821 D53 -1.59656 0.00020 0.18284 0.07404 0.25692 -1.33964 D54 -2.67027 0.00037 0.17962 0.06477 0.24436 -2.42590 D55 0.50777 0.00004 0.17169 0.07001 0.24166 0.74943 D56 -0.56200 0.00031 0.19016 0.06440 0.25456 -0.30744 D57 2.61603 -0.00002 0.18224 0.06964 0.25186 2.86789 D58 0.96405 0.00023 -0.01590 0.00112 -0.01479 0.94926 D59 3.05819 -0.00002 -0.01526 0.00060 -0.01469 3.04350 D60 -1.15957 0.00009 -0.01916 -0.00077 -0.01989 -1.17946 D61 -3.08156 -0.00044 -0.00006 -0.00826 -0.00830 -3.08986 D62 0.02464 -0.00015 0.00754 -0.01347 -0.00595 0.01869 Item Value Threshold Converged? Maximum Force 0.008856 0.002500 NO RMS Force 0.000864 0.001667 YES Maximum Displacement 0.460666 0.010000 NO RMS Displacement 0.083809 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524060 0.000000 3 C 2.490571 1.527683 0.000000 4 O 2.856278 2.420255 1.427586 0.000000 5 C 2.499087 2.880718 2.379221 1.431408 0.000000 6 C 1.526530 2.510682 2.885265 2.435645 1.530863 7 C 3.857874 4.245193 3.666725 2.348425 1.526080 8 O 4.823664 5.221762 4.387454 3.149201 2.382831 9 O 1.420314 2.442288 3.762871 4.132642 3.726831 10 O 2.430498 3.763349 4.139090 3.645691 2.378214 11 O 2.370287 1.421345 2.446361 3.681949 4.159234 12 O 4.365022 4.710828 4.343580 2.997917 2.430477 13 O 3.696931 2.358919 1.392869 2.290616 3.584302 14 H 1.103112 2.143707 2.743114 3.261620 2.762353 15 H 2.157069 1.099999 2.133784 2.652738 3.261508 16 H 2.754809 2.172236 1.104879 2.069495 2.617714 17 H 2.795787 3.306130 2.660824 2.090772 1.098734 18 H 2.155313 2.788945 3.300234 2.699432 2.143702 19 H 5.637807 6.024671 5.211175 3.886432 3.212462 20 H 1.933670 2.532695 3.967421 4.627258 4.415742 21 H 2.524308 3.970832 4.657572 4.343730 3.213865 22 H 3.212750 1.940389 2.606337 3.918431 4.676840 23 H 4.409446 3.211991 1.931496 2.496328 3.823773 6 7 8 9 10 6 C 0.000000 7 C 2.523230 0.000000 8 O 3.603844 1.358037 0.000000 9 O 2.375035 4.888129 5.953744 0.000000 10 O 1.418175 2.943716 3.742150 2.860337 0.000000 11 O 3.730867 5.599230 6.478746 2.855963 4.791469 12 O 2.942473 1.206397 2.259879 5.159227 3.365548 13 O 4.140034 4.630986 5.310375 4.792705 5.466510 14 H 2.145466 4.202875 4.910184 2.075540 2.620537 15 H 2.775978 4.368968 5.508144 2.679253 4.116002 16 H 3.257873 3.984052 4.426190 4.099758 4.259555 17 H 2.165053 2.155469 2.419225 4.093441 2.581305 18 H 1.098944 2.682246 3.972476 2.596526 2.083843 19 H 4.314355 1.879388 0.972747 6.687906 4.379304 20 H 3.212052 5.691473 6.719856 0.971555 3.751040 21 H 1.929615 3.830181 4.697675 2.434158 0.971556 22 H 4.434880 6.050320 6.915883 3.721141 5.607379 23 H 4.677343 4.704799 5.166782 5.612443 5.937366 11 12 13 14 15 11 O 0.000000 12 O 6.124114 0.000000 13 O 2.866434 5.159064 0.000000 14 H 2.576972 4.934942 4.021187 0.000000 15 H 2.089070 4.557675 2.558675 3.057885 0.000000 16 H 2.694487 4.879879 2.071287 2.545321 3.060298 17 H 4.352129 3.270795 3.930516 2.605559 3.959959 18 H 4.084639 2.632664 4.326533 3.055654 2.602411 19 H 7.330906 2.297741 6.037250 5.805513 6.194173 20 H 2.426486 6.017102 4.845663 2.345009 2.841819 21 H 4.841768 4.087654 5.951636 2.784245 4.253124 22 H 0.970890 6.535465 2.514805 3.472681 2.313597 23 H 3.723831 5.311298 0.970830 4.610855 3.466780 16 17 18 19 20 16 H 0.000000 17 H 2.417767 0.000000 18 H 3.950104 3.056247 0.000000 19 H 5.336304 3.375659 4.507362 0.000000 20 H 4.236977 4.691692 3.462822 7.498901 0.000000 21 H 4.823143 3.453391 2.353630 5.294850 3.326673 22 H 2.957858 4.922860 4.674833 7.740432 3.281807 23 H 2.294031 4.046932 4.922840 5.858895 5.713179 21 22 23 21 H 0.000000 22 H 5.711854 0.000000 23 H 6.531619 3.369691 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151140 1.108607 -0.232021 2 6 0 -1.812872 -0.177703 0.247848 3 6 0 -1.037011 -1.378666 -0.290241 4 8 0 0.323488 -1.309624 0.136700 5 6 0 1.001332 -0.153947 -0.367151 6 6 0 0.329937 1.126012 0.137306 7 6 0 2.430262 -0.272200 0.155433 8 8 0 3.271195 -0.729639 -0.807815 9 8 0 -1.745486 2.261668 0.346335 10 8 0 0.996416 2.222155 -0.467258 11 8 0 -3.155256 -0.156938 -0.218838 12 8 0 2.780136 -0.030976 1.284500 13 8 0 -1.613084 -2.528145 0.245409 14 1 0 -1.234011 1.151615 -1.331175 15 1 0 -1.773037 -0.223890 1.346155 16 1 0 -1.066327 -1.387382 -1.394697 17 1 0 1.014410 -0.158125 -1.465799 18 1 0 0.430656 1.155628 1.231223 19 1 0 4.143458 -0.822191 -0.387308 20 1 0 -2.699255 2.193678 0.174226 21 1 0 0.501267 3.016773 -0.207779 22 1 0 -3.579826 -0.967066 0.106829 23 1 0 -1.159657 -3.299672 -0.130967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1400099 0.6172496 0.4411749 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.3047801670 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.183964311 A.U. after 14 cycles Convg = 0.8133D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004616252 RMS 0.000570274 Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 6.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00062 0.00515 0.00563 0.01266 0.01286 Eigenvalues --- 0.01308 0.01329 0.01370 0.02905 0.03193 Eigenvalues --- 0.03892 0.04080 0.04783 0.04930 0.05009 Eigenvalues --- 0.05249 0.05495 0.05608 0.05987 0.06293 Eigenvalues --- 0.06526 0.06786 0.07022 0.08360 0.09250 Eigenvalues --- 0.11118 0.11602 0.13968 0.15828 0.16002 Eigenvalues --- 0.16005 0.16127 0.16492 0.16922 0.17173 Eigenvalues --- 0.18771 0.19223 0.20017 0.21996 0.25793 Eigenvalues --- 0.26705 0.26911 0.27924 0.31376 0.34215 Eigenvalues --- 0.34310 0.34340 0.34360 0.34466 0.37722 Eigenvalues --- 0.38086 0.38142 0.41142 0.41237 0.41569 Eigenvalues --- 0.42334 0.51359 0.51386 0.51443 0.51524 Eigenvalues --- 0.58758 0.79697 1.017671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.52984 -0.52984 Cosine: 0.967 > 0.500 Length: 1.207 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.06149885 RMS(Int)= 0.00366139 Iteration 2 RMS(Cart)= 0.00504356 RMS(Int)= 0.00002691 Iteration 3 RMS(Cart)= 0.00002027 RMS(Int)= 0.00002281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002281 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88006 -0.00034 -0.00119 -0.00121 -0.00240 2.87765 R2 2.88472 0.00011 -0.00201 0.00148 -0.00054 2.88418 R3 2.68401 0.00040 0.00043 0.00132 0.00175 2.68576 R4 2.08458 -0.00003 0.00014 -0.00021 -0.00008 2.08450 R5 2.88690 0.00009 -0.00086 0.00020 -0.00065 2.88625 R6 2.68595 0.00026 0.00099 0.00091 0.00190 2.68785 R7 2.07870 0.00001 -0.00015 -0.00005 -0.00020 2.07850 R8 2.69775 -0.00085 -0.00061 -0.00232 -0.00292 2.69482 R9 2.63214 -0.00023 0.00110 -0.00048 0.00062 2.63276 R10 2.08792 0.00030 -0.00019 0.00085 0.00065 2.08857 R11 2.70497 -0.00058 0.00312 -0.00162 0.00150 2.70647 R12 2.89291 0.00058 -0.00109 0.00458 0.00348 2.89639 R13 2.88387 0.00111 -0.00398 0.00257 -0.00141 2.88246 R14 2.07631 0.00022 -0.00097 0.00031 -0.00066 2.07564 R15 2.67996 -0.00011 0.00062 -0.00027 0.00035 2.68031 R16 2.07670 0.00004 0.00017 0.00013 0.00030 2.07700 R17 2.56632 -0.00462 -0.00652 -0.00669 -0.01321 2.55310 R18 2.27976 0.00062 0.00102 0.00097 0.00199 2.28175 R19 1.83822 0.00333 -0.00232 0.00425 0.00193 1.84016 R20 1.83597 0.00004 -0.00028 0.00037 0.00009 1.83606 R21 1.83597 -0.00004 -0.00004 0.00014 0.00010 1.83607 R22 1.83472 0.00004 -0.00033 0.00037 0.00003 1.83475 R23 1.83460 -0.00007 -0.00029 0.00001 -0.00028 1.83432 A1 1.93340 0.00003 -0.00258 -0.00001 -0.00263 1.93077 A2 1.95550 0.00011 -0.00086 0.00088 0.00002 1.95552 A3 1.89022 -0.00010 0.00296 -0.00190 0.00107 1.89129 A4 1.87363 -0.00005 -0.00064 0.00138 0.00075 1.87439 A5 1.88969 -0.00002 0.00169 -0.00028 0.00142 1.89111 A6 1.92054 0.00003 -0.00053 -0.00007 -0.00061 1.91993 A7 1.90931 -0.00017 0.00099 -0.00223 -0.00126 1.90805 A8 1.86958 0.00005 -0.00098 0.00198 0.00100 1.87058 A9 1.91144 0.00007 0.00051 -0.00005 0.00046 1.91190 A10 1.95572 0.00012 -0.00099 0.00114 0.00017 1.95589 A11 1.87579 -0.00003 0.00136 -0.00050 0.00086 1.87664 A12 1.94191 -0.00004 -0.00084 -0.00042 -0.00126 1.94064 A13 1.91840 0.00026 0.00163 0.00069 0.00228 1.92068 A14 1.87891 -0.00036 0.00010 -0.00214 -0.00204 1.87687 A15 1.92284 -0.00013 0.00015 -0.00219 -0.00203 1.92081 A16 1.89553 0.00004 -0.00045 0.00119 0.00075 1.89627 A17 1.90141 0.00004 0.00040 0.00226 0.00267 1.90407 A18 1.94651 0.00016 -0.00179 0.00021 -0.00159 1.94491 A19 1.96608 0.00013 -0.00179 0.00022 -0.00160 1.96448 A20 1.92983 -0.00009 -0.00520 -0.00048 -0.00572 1.92410 A21 1.83414 0.00052 0.00054 0.00634 0.00682 1.84096 A22 1.93321 -0.00006 -0.00016 -0.00009 -0.00026 1.93296 A23 1.94185 -0.00039 -0.00401 -0.00296 -0.00694 1.93491 A24 1.91548 -0.00005 0.00361 -0.00228 0.00133 1.91681 A25 1.90813 0.00009 0.00519 -0.00023 0.00494 1.91307 A26 1.91374 -0.00009 -0.00162 0.00128 -0.00042 1.91331 A27 1.94082 -0.00005 0.00249 -0.00054 0.00197 1.94279 A28 1.90717 -0.00005 0.00129 -0.00228 -0.00097 1.90619 A29 1.87513 0.00010 0.00092 0.00197 0.00292 1.87805 A30 1.88636 0.00004 -0.00229 -0.00088 -0.00315 1.88321 A31 1.93954 0.00005 -0.00098 0.00054 -0.00045 1.93909 A32 1.94230 0.00034 0.00818 0.00307 0.01119 1.95350 A33 2.18529 -0.00086 -0.00719 -0.00521 -0.01246 2.17283 A34 2.15507 0.00053 -0.00094 0.00269 0.00169 2.15676 A35 1.85531 -0.00044 -0.00272 -0.00088 -0.00360 1.85171 A36 1.85652 0.00036 -0.00214 0.00384 0.00171 1.85823 A37 1.85334 0.00006 -0.00093 0.00065 -0.00028 1.85306 A38 1.86573 0.00015 -0.00161 0.00185 0.00024 1.86597 A39 1.88976 0.00001 0.00066 -0.00034 0.00032 1.89008 D1 -0.94530 0.00010 -0.00045 -0.00152 -0.00195 -0.94725 D2 -3.06878 0.00002 0.00075 -0.00281 -0.00203 -3.07082 D3 1.10636 0.00000 0.00206 -0.00345 -0.00137 1.10499 D4 -3.03707 0.00008 0.00272 -0.00385 -0.00112 -3.03819 D5 1.12264 -0.00000 0.00393 -0.00514 -0.00121 1.12143 D6 -0.98540 -0.00002 0.00524 -0.00578 -0.00055 -0.98595 D7 1.12462 0.00004 0.00193 -0.00303 -0.00110 1.12352 D8 -0.99886 -0.00004 0.00314 -0.00432 -0.00118 -1.00004 D9 -3.10690 -0.00006 0.00445 -0.00496 -0.00052 -3.10742 D10 0.92382 -0.00008 0.01036 -0.00211 0.00823 0.93205 D11 2.99502 -0.00004 0.01202 0.00080 0.01280 3.00782 D12 -1.14075 -0.00005 0.01333 -0.00044 0.01288 -1.12787 D13 3.06393 0.00003 0.00728 -0.00014 0.00713 3.07106 D14 -1.14806 0.00007 0.00894 0.00277 0.01170 -1.13635 D15 0.99936 0.00007 0.01025 0.00153 0.01178 1.01114 D16 -1.14643 0.00003 0.00721 0.00038 0.00759 -1.13884 D17 0.92477 0.00007 0.00887 0.00330 0.01216 0.93693 D18 3.07219 0.00006 0.01018 0.00205 0.01224 3.08443 D19 -0.92490 -0.00006 -0.00038 -0.00669 -0.00708 -0.93198 D20 -3.05126 -0.00013 0.00380 -0.00815 -0.00433 -3.05559 D21 1.17909 -0.00009 0.00243 -0.00857 -0.00613 1.17296 D22 1.00748 0.00006 -0.00443 0.00513 0.00070 1.00819 D23 3.06919 0.00004 -0.00401 0.00569 0.00168 3.07086 D24 -1.08798 -0.00007 -0.00604 0.00328 -0.00276 -1.09074 D25 3.07818 0.00008 -0.00561 0.00685 0.00124 3.07942 D26 -1.14330 0.00006 -0.00519 0.00741 0.00221 -1.14109 D27 0.98272 -0.00005 -0.00723 0.00500 -0.00223 0.98049 D28 -1.06644 0.00009 -0.00636 0.00671 0.00035 -1.06609 D29 0.99526 0.00007 -0.00594 0.00727 0.00133 0.99659 D30 3.12129 -0.00004 -0.00798 0.00486 -0.00311 3.11817 D31 -3.11798 -0.00009 0.00541 -0.00148 0.00393 -3.11405 D32 1.07116 0.00002 0.00541 -0.00069 0.00473 1.07589 D33 -1.02938 0.00000 0.00494 -0.00055 0.00440 -1.02498 D34 -1.08987 -0.00020 0.00170 -0.00406 -0.00236 -1.09223 D35 -3.14127 0.00007 0.00092 -0.00256 -0.00164 3.14028 D36 1.01855 -0.00017 0.00314 -0.00490 -0.00177 1.01678 D37 3.08518 -0.00007 -0.00490 0.00438 -0.00050 3.08467 D38 -1.12162 0.00006 -0.00316 0.00465 0.00147 -1.12014 D39 0.97393 0.00023 -0.00407 0.00835 0.00428 0.97821 D40 1.07075 -0.00006 0.00656 -0.00270 0.00382 1.07457 D41 -3.11538 -0.00026 -0.00071 -0.00273 -0.00348 -3.11886 D42 -1.05662 0.00011 0.00564 0.00057 0.00619 -1.05044 D43 -0.96558 0.00021 -0.01344 0.00509 -0.00832 -0.97390 D44 -3.07697 0.00026 -0.01607 0.00381 -0.01223 -3.08920 D45 1.11185 0.00012 -0.01417 0.00255 -0.01158 1.10027 D46 -2.99684 -0.00014 -0.00833 -0.00064 -0.00899 -3.00583 D47 1.17496 -0.00009 -0.01096 -0.00192 -0.01290 1.16206 D48 -0.91940 -0.00023 -0.00906 -0.00318 -0.01226 -0.93166 D49 1.17219 0.00003 -0.01465 0.00313 -0.01154 1.16065 D50 -0.93920 0.00008 -0.01728 0.00184 -0.01545 -0.95465 D51 -3.03356 -0.00006 -0.01538 0.00059 -0.01481 -3.04837 D52 1.76821 0.00046 0.13756 0.05123 0.18880 1.95701 D53 -1.33964 -0.00006 0.13612 0.03336 0.16955 -1.17009 D54 -2.42590 0.00046 0.12947 0.05290 0.18234 -2.24357 D55 0.74943 -0.00007 0.12804 0.03503 0.16308 0.91251 D56 -0.30744 0.00020 0.13487 0.04797 0.18279 -0.12465 D57 2.86789 -0.00032 0.13344 0.03009 0.16353 3.03142 D58 0.94926 0.00008 -0.00784 0.00216 -0.00565 0.94361 D59 3.04350 0.00001 -0.00778 0.00465 -0.00316 3.04034 D60 -1.17946 0.00015 -0.01054 0.00507 -0.00547 -1.18493 D61 -3.08986 -0.00083 -0.00440 -0.02897 -0.03344 -3.12330 D62 0.01869 -0.00036 -0.00315 -0.01164 -0.01472 0.00397 Item Value Threshold Converged? Maximum Force 0.004616 0.002500 NO RMS Force 0.000570 0.001667 YES Maximum Displacement 0.370814 0.010000 NO RMS Displacement 0.061176 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522788 0.000000 3 C 2.488144 1.527339 0.000000 4 O 2.855981 2.420652 1.426039 0.000000 5 C 2.499983 2.881853 2.377325 1.432203 0.000000 6 C 1.526242 2.507121 2.880408 2.432988 1.532703 7 C 3.854730 4.246401 3.668870 2.354553 1.525332 8 O 4.782864 5.253184 4.476391 3.255349 2.385596 9 O 1.421241 2.441988 3.761855 4.134111 3.729667 10 O 2.432042 3.762557 4.140317 3.646866 2.382417 11 O 2.370916 1.422351 2.447033 3.682673 4.160822 12 O 4.382180 4.679996 4.278916 2.922173 2.422938 13 O 3.694007 2.357141 1.393197 2.290232 3.583944 14 H 1.103071 2.143364 2.740806 3.260200 2.760232 15 H 2.156215 1.099894 2.134054 2.654410 3.264600 16 H 2.752091 2.170712 1.105225 2.070341 2.616897 17 H 2.792052 3.302366 2.655837 2.091014 1.098382 18 H 2.154463 2.778160 3.286034 2.687652 2.143067 19 H 5.597136 6.051201 5.290717 3.977899 3.213034 20 H 1.935684 2.537085 3.970064 4.631610 4.419389 21 H 2.523777 3.966282 4.655490 4.342627 3.217313 22 H 3.212988 1.941448 2.609451 3.920023 4.679208 23 H 4.407129 3.210578 1.931887 2.495887 3.823401 6 7 8 9 10 6 C 0.000000 7 C 2.518125 0.000000 8 O 3.534583 1.351044 0.000000 9 O 2.376188 4.885588 5.882921 0.000000 10 O 1.418361 2.932917 3.590937 2.856774 0.000000 11 O 3.729898 5.600986 6.510696 2.856307 4.794696 12 O 2.981198 1.207450 2.255551 5.199986 3.450067 13 O 4.135019 4.637464 5.445662 4.790835 5.466573 14 H 2.146243 4.196753 4.858117 2.075879 2.628915 15 H 2.771582 4.372737 5.548379 2.679281 4.110362 16 H 3.256170 3.987285 4.508686 4.097468 4.267235 17 H 2.167380 2.158171 2.412614 4.091154 2.594091 18 H 1.099101 2.678251 3.917179 2.602194 2.083815 19 H 4.247940 1.871634 0.973769 6.616075 4.234507 20 H 3.213814 5.690927 6.665421 0.971603 3.748323 21 H 1.929627 3.821004 4.544878 2.427274 0.971609 22 H 4.432887 6.054264 6.979692 3.720244 5.609637 23 H 4.673362 4.712941 5.335203 5.611097 5.939825 11 12 13 14 15 11 O 0.000000 12 O 6.096236 0.000000 13 O 2.863716 5.067184 0.000000 14 H 2.578968 4.955483 4.018465 0.000000 15 H 2.088983 4.518959 2.557725 3.057635 0.000000 16 H 2.692338 4.830943 2.070739 2.542018 3.059690 17 H 4.347956 3.279131 3.927102 2.598274 3.958531 18 H 4.077360 2.666518 4.310299 3.056076 2.589143 19 H 7.359105 2.289820 6.164831 5.756265 6.228859 20 H 2.430542 6.048094 4.848034 2.344303 2.848032 21 H 4.841158 4.178712 5.947550 2.791952 4.243035 22 H 0.970908 6.487746 2.514019 3.475299 2.312043 23 H 3.721289 5.206677 0.970680 4.608583 3.465952 16 17 18 19 20 16 H 0.000000 17 H 2.413205 0.000000 18 H 3.940713 3.056929 0.000000 19 H 5.410736 3.372655 4.449729 0.000000 20 H 4.235837 4.688114 3.468376 7.443042 0.000000 21 H 4.827204 3.463084 2.355401 5.143075 3.320130 22 H 2.959140 4.920487 4.663851 7.799601 3.285311 23 H 2.294816 4.044819 4.907321 6.019565 5.715428 21 22 23 21 H 0.000000 22 H 5.709370 0.000000 23 H 6.530120 3.369131 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127657 1.124257 -0.219066 2 6 0 -1.817991 -0.153201 0.239653 3 6 0 -1.065153 -1.361289 -0.313993 4 8 0 0.293837 -1.329932 0.116994 5 6 0 0.998407 -0.182216 -0.370381 6 6 0 0.350789 1.102023 0.159242 7 6 0 2.423946 -0.327288 0.152524 8 8 0 3.306220 -0.556567 -0.844644 9 8 0 -1.700413 2.282295 0.373240 10 8 0 1.045384 2.199393 -0.410902 11 8 0 -3.159214 -0.097988 -0.230616 12 8 0 2.734892 -0.262580 1.317454 13 8 0 -1.669893 -2.505385 0.202083 14 1 0 -1.204140 1.185296 -1.317788 15 1 0 -1.783786 -0.216177 1.337210 16 1 0 -1.094387 -1.352343 -1.418794 17 1 0 1.008156 -0.168963 -1.468641 18 1 0 0.443997 1.100557 1.254383 19 1 0 4.176659 -0.651239 -0.418498 20 1 0 -2.653988 2.241706 0.191415 21 1 0 0.562323 2.996900 -0.137664 22 1 0 -3.602616 -0.901877 0.085326 23 1 0 -1.232767 -3.281476 -0.183693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1475894 0.6141074 0.4420750 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.5750092001 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.184118916 A.U. after 13 cycles Convg = 0.5631D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002625835 RMS 0.000347197 Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 4.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00072 0.00517 0.00573 0.01239 0.01272 Eigenvalues --- 0.01308 0.01335 0.01367 0.02903 0.03177 Eigenvalues --- 0.03280 0.04089 0.04789 0.04927 0.05039 Eigenvalues --- 0.05267 0.05499 0.05631 0.05996 0.06367 Eigenvalues --- 0.06530 0.06782 0.07011 0.08253 0.09209 Eigenvalues --- 0.11070 0.11577 0.13761 0.15824 0.16001 Eigenvalues --- 0.16006 0.16135 0.16594 0.16925 0.17162 Eigenvalues --- 0.18665 0.19145 0.19981 0.23636 0.25754 Eigenvalues --- 0.26705 0.26915 0.27787 0.31375 0.34207 Eigenvalues --- 0.34282 0.34315 0.34357 0.34462 0.37139 Eigenvalues --- 0.38007 0.38459 0.41131 0.41259 0.41564 Eigenvalues --- 0.42648 0.51360 0.51385 0.51451 0.51533 Eigenvalues --- 0.59026 0.74150 1.018261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.45099 -0.50081 -0.82872 1.10806 0.02352 DIIS coeff's: -0.25304 Cosine: 0.836 > 0.620 Length: 1.672 GDIIS step was calculated using 6 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00791798 RMS(Int)= 0.00010347 Iteration 2 RMS(Cart)= 0.00010398 RMS(Int)= 0.00002449 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002449 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87765 0.00010 0.00076 -0.00032 0.00044 2.87809 R2 2.88418 0.00003 0.00136 -0.00045 0.00094 2.88512 R3 2.68576 -0.00024 0.00020 -0.00082 -0.00062 2.68514 R4 2.08450 -0.00003 -0.00035 0.00032 -0.00003 2.08448 R5 2.88625 0.00036 0.00182 -0.00012 0.00167 2.88793 R6 2.68785 -0.00043 -0.00033 -0.00093 -0.00126 2.68659 R7 2.07850 -0.00000 -0.00016 0.00028 0.00012 2.07862 R8 2.69482 -0.00041 -0.00125 -0.00161 -0.00289 2.69193 R9 2.63276 -0.00010 -0.00081 0.00048 -0.00033 2.63243 R10 2.08857 0.00020 0.00083 0.00021 0.00105 2.08962 R11 2.70647 -0.00129 -0.00204 -0.00367 -0.00571 2.70076 R12 2.89639 0.00065 0.00264 0.00123 0.00389 2.90028 R13 2.88246 0.00107 0.00412 -0.00005 0.00408 2.88654 R14 2.07564 0.00027 0.00033 0.00115 0.00148 2.07712 R15 2.68031 -0.00042 -0.00039 -0.00127 -0.00166 2.67865 R16 2.07700 0.00010 0.00006 0.00043 0.00049 2.07749 R17 2.55310 -0.00023 -0.00200 -0.00124 -0.00324 2.54986 R18 2.28175 0.00032 0.00047 -0.00011 0.00036 2.28211 R19 1.84016 0.00263 0.00465 0.00084 0.00550 1.84566 R20 1.83606 -0.00009 0.00014 -0.00035 -0.00022 1.83585 R21 1.83607 -0.00000 0.00011 -0.00017 -0.00006 1.83602 R22 1.83475 -0.00002 0.00014 -0.00015 -0.00001 1.83474 R23 1.83432 0.00005 0.00009 0.00007 0.00016 1.83448 A1 1.93077 -0.00003 0.00232 0.00004 0.00244 1.93321 A2 1.95552 0.00033 0.00203 -0.00025 0.00178 1.95730 A3 1.89129 -0.00012 -0.00263 0.00159 -0.00107 1.89022 A4 1.87439 -0.00029 -0.00131 -0.00204 -0.00337 1.87102 A5 1.89111 0.00004 -0.00139 0.00036 -0.00105 1.89006 A6 1.91993 0.00007 0.00091 0.00030 0.00122 1.92114 A7 1.90805 -0.00010 0.00040 -0.00086 -0.00044 1.90761 A8 1.87058 0.00003 0.00016 -0.00049 -0.00034 1.87025 A9 1.91190 0.00000 -0.00069 0.00167 0.00098 1.91289 A10 1.95589 0.00007 0.00078 -0.00089 -0.00014 1.95575 A11 1.87664 -0.00007 -0.00143 0.00013 -0.00128 1.87537 A12 1.94064 0.00007 0.00076 0.00049 0.00124 1.94189 A13 1.92068 -0.00002 0.00034 0.00042 0.00079 1.92147 A14 1.87687 -0.00007 -0.00139 0.00120 -0.00019 1.87669 A15 1.92081 -0.00005 -0.00209 0.00033 -0.00178 1.91903 A16 1.89627 0.00007 0.00081 -0.00051 0.00029 1.89657 A17 1.90407 -0.00005 0.00086 -0.00106 -0.00020 1.90387 A18 1.94491 0.00012 0.00147 -0.00035 0.00112 1.94604 A19 1.96448 0.00031 0.00105 0.00002 0.00108 1.96556 A20 1.92410 0.00012 0.00129 -0.00001 0.00134 1.92544 A21 1.84096 0.00050 0.00417 0.00425 0.00846 1.84942 A22 1.93296 -0.00006 0.00049 0.00124 0.00170 1.93466 A23 1.93491 -0.00053 -0.00199 -0.00179 -0.00379 1.93112 A24 1.91681 -0.00007 -0.00227 -0.00235 -0.00462 1.91219 A25 1.91307 0.00005 -0.00157 -0.00111 -0.00271 1.91036 A26 1.91331 -0.00014 0.00149 -0.00172 -0.00012 1.91320 A27 1.94279 -0.00007 -0.00063 -0.00069 -0.00136 1.94143 A28 1.90619 -0.00004 -0.00199 -0.00064 -0.00265 1.90354 A29 1.87805 0.00016 0.00015 0.00153 0.00165 1.87970 A30 1.88321 -0.00000 -0.00000 0.00040 0.00036 1.88356 A31 1.93909 0.00009 0.00107 0.00113 0.00222 1.94132 A32 1.95350 -0.00084 0.00001 -0.00400 -0.00405 1.94945 A33 2.17283 0.00023 -0.00130 0.00230 0.00094 2.17377 A34 2.15676 0.00061 0.00154 0.00171 0.00320 2.15996 A35 1.85171 0.00039 0.00186 -0.00100 0.00086 1.85257 A36 1.85823 -0.00009 0.00096 -0.00106 -0.00010 1.85813 A37 1.85306 -0.00007 0.00034 -0.00106 -0.00072 1.85234 A38 1.86597 -0.00009 -0.00027 -0.00023 -0.00050 1.86548 A39 1.89008 -0.00000 -0.00086 0.00131 0.00045 1.89054 D1 -0.94725 0.00004 0.00540 -0.00071 0.00464 -0.94261 D2 -3.07082 0.00000 0.00414 0.00117 0.00527 -3.06555 D3 1.10499 -0.00010 0.00352 -0.00008 0.00341 1.10840 D4 -3.03819 0.00022 0.00406 0.00202 0.00606 -3.03213 D5 1.12143 0.00018 0.00279 0.00389 0.00669 1.12812 D6 -0.98595 0.00008 0.00218 0.00265 0.00483 -0.98112 D7 1.12352 0.00000 0.00342 0.00072 0.00413 1.12765 D8 -1.00004 -0.00004 0.00216 0.00259 0.00476 -0.99528 D9 -3.10742 -0.00014 0.00154 0.00135 0.00290 -3.10453 D10 0.93205 -0.00020 -0.00782 0.00153 -0.00628 0.92577 D11 3.00782 -0.00013 -0.00708 0.00191 -0.00516 3.00266 D12 -1.12787 -0.00009 -0.00751 0.00243 -0.00509 -1.13296 D13 3.07106 -0.00000 -0.00471 -0.00007 -0.00478 3.06628 D14 -1.13635 0.00007 -0.00397 0.00031 -0.00366 -1.14001 D15 1.01114 0.00010 -0.00440 0.00083 -0.00359 1.00756 D16 -1.13884 -0.00005 -0.00510 -0.00065 -0.00575 -1.14459 D17 0.93693 0.00002 -0.00436 -0.00027 -0.00463 0.93230 D18 3.08443 0.00005 -0.00478 0.00025 -0.00456 3.07987 D19 -0.93198 -0.00007 -0.00255 -0.00346 -0.00598 -0.93796 D20 -3.05559 -0.00004 -0.00584 -0.00199 -0.00785 -3.06344 D21 1.17296 0.00004 -0.00392 -0.00140 -0.00532 1.16764 D22 1.00819 -0.00013 -0.00115 -0.00050 -0.00165 1.00653 D23 3.07086 -0.00010 -0.00079 -0.00018 -0.00097 3.06989 D24 -1.09074 -0.00003 -0.00112 0.00034 -0.00078 -1.09152 D25 3.07942 -0.00011 -0.00021 -0.00223 -0.00245 3.07697 D26 -1.14109 -0.00009 0.00015 -0.00191 -0.00177 -1.14286 D27 0.98049 -0.00001 -0.00018 -0.00139 -0.00157 0.97892 D28 -1.06609 -0.00003 0.00026 -0.00210 -0.00185 -1.06794 D29 0.99659 -0.00001 0.00061 -0.00178 -0.00117 0.99542 D30 3.11817 0.00007 0.00029 -0.00126 -0.00098 3.11720 D31 -3.11405 -0.00011 -0.00389 -0.00510 -0.00899 -3.12303 D32 1.07589 -0.00005 -0.00494 -0.00320 -0.00815 1.06775 D33 -1.02498 -0.00005 -0.00419 -0.00309 -0.00728 -1.03226 D34 -1.09223 -0.00010 -0.00163 -0.00047 -0.00208 -1.09431 D35 3.14028 -0.00003 -0.00063 -0.00185 -0.00247 3.13780 D36 1.01678 -0.00020 -0.00345 -0.00047 -0.00390 1.01287 D37 3.08467 0.00010 0.00451 0.00661 0.01111 3.09578 D38 -1.12014 0.00006 0.00458 0.00751 0.01210 -1.10804 D39 0.97821 0.00013 0.00710 0.00565 0.01274 0.99095 D40 1.07457 0.00005 -0.00124 0.00160 0.00039 1.07496 D41 -3.11886 -0.00022 -0.00040 0.00194 0.00155 -3.11730 D42 -1.05044 0.00009 0.00040 0.00374 0.00419 -1.04625 D43 -0.97390 0.00015 0.00635 -0.00198 0.00432 -0.96958 D44 -3.08920 0.00021 0.00616 -0.00108 0.00504 -3.08416 D45 1.10027 0.00002 0.00481 -0.00349 0.00128 1.10154 D46 -3.00583 -0.00022 0.00149 -0.00612 -0.00460 -3.01043 D47 1.16206 -0.00016 0.00131 -0.00521 -0.00389 1.15818 D48 -0.93166 -0.00035 -0.00005 -0.00763 -0.00764 -0.93930 D49 1.16065 0.00011 0.00626 -0.00200 0.00426 1.16491 D50 -0.95465 0.00017 0.00608 -0.00110 0.00498 -0.94967 D51 -3.04837 -0.00002 0.00472 -0.00351 0.00122 -3.04715 D52 1.95701 0.00012 -0.01718 0.01526 -0.00194 1.95507 D53 -1.17009 -0.00007 -0.02777 0.01473 -0.01303 -1.18313 D54 -2.24357 0.00028 -0.01415 0.01681 0.00265 -2.24092 D55 0.91251 0.00009 -0.02474 0.01629 -0.00844 0.90407 D56 -0.12465 -0.00012 -0.01932 0.01198 -0.00734 -0.13199 D57 3.03142 -0.00030 -0.02990 0.01145 -0.01843 3.01300 D58 0.94361 0.00004 0.00503 -0.00097 0.00402 0.94762 D59 3.04034 -0.00007 0.00658 -0.00251 0.00411 3.04445 D60 -1.18493 0.00007 0.00727 -0.00046 0.00680 -1.17812 D61 -3.12330 -0.00062 -0.01726 -0.01187 -0.02917 3.13072 D62 0.00397 -0.00044 -0.00689 -0.01135 -0.01820 -0.01423 Item Value Threshold Converged? Maximum Force 0.002626 0.002500 NO RMS Force 0.000347 0.001667 YES Maximum Displacement 0.049328 0.010000 NO RMS Displacement 0.007939 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523020 0.000000 3 C 2.488667 1.528226 0.000000 4 O 2.855546 2.420825 1.424508 0.000000 5 C 2.501974 2.882557 2.374390 1.429179 0.000000 6 C 1.526741 2.509837 2.880930 2.433399 1.534763 7 C 3.856723 4.252172 3.673307 2.361486 1.527490 8 O 4.779168 5.252052 4.473664 3.256519 2.382801 9 O 1.420913 2.443378 3.762823 4.131757 3.729408 10 O 2.430617 3.762650 4.138028 3.646217 2.384849 11 O 2.370284 1.421684 2.447123 3.681575 4.159591 12 O 4.382745 4.690955 4.291959 2.938071 2.425659 13 O 3.694251 2.357573 1.393020 2.289079 3.580592 14 H 1.103057 2.142756 2.742222 3.261377 2.763815 15 H 2.157186 1.099957 2.133910 2.654852 3.266504 16 H 2.751616 2.170605 1.105778 2.069298 2.613075 17 H 2.792611 3.301882 2.653246 2.090179 1.099165 18 H 2.153143 2.781620 3.288282 2.690008 2.145322 19 H 5.592866 6.058180 5.301902 3.994265 3.214673 20 H 1.935244 2.541216 3.974842 4.632552 4.420561 21 H 2.522972 3.967052 4.654285 4.341754 3.219480 22 H 3.212415 1.940523 2.605326 3.916402 4.675182 23 H 4.407747 3.211637 1.932093 2.490007 3.815975 6 7 8 9 10 6 C 0.000000 7 C 2.518300 0.000000 8 O 3.530277 1.349327 0.000000 9 O 2.373399 4.883011 5.876059 0.000000 10 O 1.417480 2.930855 3.584859 2.853715 0.000000 11 O 3.730846 5.604609 6.506129 2.861183 4.791912 12 O 2.977701 1.207643 2.256106 5.192556 3.439729 13 O 4.136198 4.643429 5.444782 4.792061 5.465142 14 H 2.145885 4.199033 4.854000 2.076447 2.624479 15 H 2.777191 4.381220 5.550883 2.680015 4.114939 16 H 3.254256 3.989085 4.502442 4.098439 4.261013 17 H 2.166387 2.158666 2.406953 4.090450 2.591237 18 H 1.099361 2.680993 3.916954 2.594960 2.084799 19 H 4.240256 1.872826 0.976679 6.604215 4.215045 20 H 3.212021 5.690805 6.659632 0.971488 3.742988 21 H 1.928339 3.817728 4.538243 2.424517 0.971580 22 H 4.434203 6.057375 6.973336 3.727168 5.607181 23 H 4.671342 4.712715 5.329588 5.612210 5.935650 11 12 13 14 15 11 O 0.000000 12 O 6.105831 0.000000 13 O 2.864659 5.085897 0.000000 14 H 2.575273 4.955641 4.019189 0.000000 15 H 2.089318 4.534169 2.556565 3.057741 0.000000 16 H 2.690568 4.840004 2.071794 2.542329 3.059293 17 H 4.344461 3.279732 3.924255 2.600448 3.959455 18 H 4.079895 2.665942 4.313908 3.054645 2.596267 19 H 7.362684 2.292941 6.183472 5.749980 6.241003 20 H 2.439312 6.045188 4.854050 2.342839 2.851461 21 H 4.840185 4.165429 5.947056 2.788525 4.247618 22 H 0.970905 6.500841 2.510999 3.470071 2.314685 23 H 3.725851 5.218815 0.970762 4.612240 3.462784 16 17 18 19 20 16 H 0.000000 17 H 2.408455 0.000000 18 H 3.940824 3.057164 0.000000 19 H 5.416747 3.369397 4.447736 0.000000 20 H 4.240020 4.688021 3.463919 7.434187 0.000000 21 H 4.822869 3.461463 2.353417 5.121394 3.314228 22 H 2.951467 4.913033 4.669014 7.805607 3.297117 23 H 2.300689 4.040793 4.906036 6.035542 5.722791 21 22 23 21 H 0.000000 22 H 5.709686 0.000000 23 H 6.527319 3.369178 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124315 1.126349 -0.217832 2 6 0 -1.821645 -0.147930 0.239916 3 6 0 -1.071125 -1.360021 -0.310564 4 8 0 0.285798 -1.333348 0.122185 5 6 0 0.996128 -0.193355 -0.366074 6 6 0 0.355117 1.098795 0.158281 7 6 0 2.425541 -0.334785 0.153542 8 8 0 3.299267 -0.569471 -0.847562 9 8 0 -1.687309 2.287951 0.376064 10 8 0 1.051869 2.190270 -0.418322 11 8 0 -3.160071 -0.087581 -0.235644 12 8 0 2.743094 -0.251967 1.315740 13 8 0 -1.681278 -2.501067 0.205411 14 1 0 -1.201144 1.187719 -1.316497 15 1 0 -1.790842 -0.211490 1.337603 16 1 0 -1.098319 -1.350582 -1.415968 17 1 0 1.005774 -0.179671 -1.465111 18 1 0 0.447246 1.101727 1.253771 19 1 0 4.179649 -0.635233 -0.429824 20 1 0 -2.640551 2.257231 0.191199 21 1 0 0.574055 2.990623 -0.144286 22 1 0 -3.605488 -0.893298 0.072707 23 1 0 -1.239530 -3.279635 -0.170182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1480392 0.6136794 0.4420218 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.5397499911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.184163956 A.U. after 11 cycles Convg = 0.5416D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000954818 RMS 0.000122773 Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 6.06D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00517 0.00573 0.01165 0.01274 Eigenvalues --- 0.01309 0.01334 0.01348 0.02900 0.03186 Eigenvalues --- 0.03211 0.04355 0.04801 0.04922 0.05045 Eigenvalues --- 0.05290 0.05435 0.05611 0.05999 0.06347 Eigenvalues --- 0.06522 0.06769 0.07018 0.08221 0.09158 Eigenvalues --- 0.11160 0.11569 0.13706 0.15846 0.15994 Eigenvalues --- 0.16006 0.16125 0.16592 0.16974 0.17172 Eigenvalues --- 0.18421 0.19107 0.19934 0.23005 0.25791 Eigenvalues --- 0.26686 0.26909 0.27399 0.31433 0.33613 Eigenvalues --- 0.34236 0.34315 0.34358 0.34422 0.34790 Eigenvalues --- 0.38019 0.38607 0.41071 0.41254 0.41576 Eigenvalues --- 0.42601 0.51355 0.51384 0.51452 0.51535 Eigenvalues --- 0.62558 0.73758 1.010911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.98197 0.32335 -0.29170 -0.28613 0.76942 DIIS coeff's: -0.33600 -0.19812 0.03314 0.03678 -0.03707 DIIS coeff's: 0.00435 Cosine: 0.584 > 0.500 Length: 2.499 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02642329 RMS(Int)= 0.00074433 Iteration 2 RMS(Cart)= 0.00093444 RMS(Int)= 0.00003821 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00003820 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87809 0.00008 0.00048 -0.00005 0.00041 2.87850 R2 2.88512 0.00013 -0.00024 0.00007 -0.00018 2.88494 R3 2.68514 0.00013 -0.00044 0.00041 -0.00003 2.68510 R4 2.08448 -0.00003 -0.00006 0.00008 0.00002 2.08449 R5 2.88793 0.00006 0.00091 -0.00025 0.00068 2.88861 R6 2.68659 -0.00006 -0.00038 -0.00003 -0.00041 2.68618 R7 2.07862 -0.00001 -0.00001 0.00003 0.00002 2.07864 R8 2.69193 0.00021 0.00102 -0.00019 0.00084 2.69278 R9 2.63243 -0.00003 -0.00056 0.00023 -0.00033 2.63209 R10 2.08962 -0.00003 -0.00005 -0.00004 -0.00009 2.08953 R11 2.70076 -0.00042 -0.00059 -0.00146 -0.00202 2.69873 R12 2.90028 -0.00019 0.00112 -0.00105 0.00005 2.90033 R13 2.88654 0.00020 0.00044 0.00007 0.00051 2.88705 R14 2.07712 -0.00009 -0.00092 0.00021 -0.00071 2.07641 R15 2.67865 -0.00012 -0.00018 -0.00043 -0.00061 2.67804 R16 2.07749 -0.00003 0.00015 -0.00004 0.00011 2.07760 R17 2.54986 0.00095 0.00232 -0.00009 0.00223 2.55209 R18 2.28211 -0.00003 -0.00049 0.00014 -0.00035 2.28176 R19 1.84566 0.00002 0.00021 0.00026 0.00047 1.84612 R20 1.83585 0.00003 0.00024 -0.00017 0.00006 1.83591 R21 1.83602 0.00003 0.00028 -0.00013 0.00015 1.83617 R22 1.83474 0.00004 0.00017 -0.00010 0.00007 1.83482 R23 1.83448 0.00001 0.00020 -0.00017 0.00004 1.83451 A1 1.93321 -0.00005 -0.00192 -0.00008 -0.00213 1.93108 A2 1.95730 0.00002 0.00029 -0.00001 0.00034 1.95764 A3 1.89022 -0.00002 -0.00013 0.00029 0.00015 1.89037 A4 1.87102 0.00005 0.00056 0.00021 0.00082 1.87184 A5 1.89006 0.00003 0.00071 0.00012 0.00085 1.89090 A6 1.92114 -0.00002 0.00056 -0.00054 -0.00001 1.92113 A7 1.90761 -0.00004 0.00093 -0.00049 0.00031 1.90792 A8 1.87025 0.00008 0.00012 0.00043 0.00060 1.87085 A9 1.91289 -0.00006 -0.00126 0.00027 -0.00097 1.91191 A10 1.95575 -0.00001 0.00042 -0.00029 0.00016 1.95591 A11 1.87537 0.00003 -0.00064 0.00030 -0.00033 1.87504 A12 1.94189 -0.00001 0.00046 -0.00023 0.00020 1.94209 A13 1.92147 -0.00007 -0.00007 0.00025 0.00010 1.92156 A14 1.87669 -0.00004 -0.00081 0.00035 -0.00043 1.87626 A15 1.91903 0.00002 -0.00038 0.00016 -0.00022 1.91881 A16 1.89657 0.00008 0.00046 -0.00006 0.00043 1.89700 A17 1.90387 0.00000 0.00018 -0.00029 -0.00010 1.90377 A18 1.94604 0.00001 0.00064 -0.00039 0.00024 1.94627 A19 1.96556 0.00006 -0.00121 0.00021 -0.00108 1.96448 A20 1.92544 0.00006 -0.00217 -0.00010 -0.00240 1.92304 A21 1.84942 -0.00003 0.00164 -0.00086 0.00073 1.85016 A22 1.93466 0.00004 0.00066 0.00112 0.00182 1.93648 A23 1.93112 -0.00018 -0.00357 -0.00096 -0.00448 1.92664 A24 1.91219 0.00004 0.00223 -0.00024 0.00201 1.91419 A25 1.91036 0.00006 0.00121 0.00103 0.00224 1.91260 A26 1.91320 0.00001 -0.00085 -0.00055 -0.00156 1.91163 A27 1.94143 0.00007 0.00187 0.00039 0.00227 1.94369 A28 1.90354 0.00003 -0.00034 0.00070 0.00036 1.90391 A29 1.87970 -0.00008 0.00077 -0.00030 0.00055 1.88025 A30 1.88356 -0.00002 -0.00183 -0.00024 -0.00207 1.88150 A31 1.94132 -0.00000 0.00034 -0.00004 0.00027 1.94158 A32 1.94945 0.00006 0.00027 0.00012 0.00040 1.94984 A33 2.17377 0.00009 -0.00110 0.00031 -0.00079 2.17298 A34 2.15996 -0.00016 0.00081 -0.00044 0.00037 2.16034 A35 1.85257 0.00040 0.00076 0.00138 0.00215 1.85472 A36 1.85813 0.00016 0.00034 0.00070 0.00105 1.85917 A37 1.85234 0.00004 0.00004 0.00001 0.00005 1.85239 A38 1.86548 0.00007 -0.00024 0.00074 0.00050 1.86598 A39 1.89054 -0.00014 -0.00023 -0.00018 -0.00041 1.89012 D1 -0.94261 0.00002 -0.00048 -0.00024 -0.00069 -0.94330 D2 -3.06555 0.00001 -0.00157 0.00013 -0.00142 -3.06697 D3 1.10840 0.00000 -0.00146 -0.00001 -0.00147 1.10693 D4 -3.03213 -0.00002 -0.00007 -0.00045 -0.00050 -3.03263 D5 1.12812 -0.00003 -0.00116 -0.00008 -0.00124 1.12688 D6 -0.98112 -0.00004 -0.00105 -0.00022 -0.00128 -0.98240 D7 1.12765 0.00001 -0.00084 0.00003 -0.00080 1.12685 D8 -0.99528 -0.00000 -0.00193 0.00041 -0.00154 -0.99682 D9 -3.10453 -0.00001 -0.00182 0.00026 -0.00159 -3.10611 D10 0.92577 -0.00000 0.00465 0.00125 0.00583 0.93160 D11 3.00266 -0.00005 0.00620 0.00077 0.00692 3.00959 D12 -1.13296 0.00001 0.00759 0.00146 0.00902 -1.12393 D13 3.06628 0.00003 0.00419 0.00133 0.00548 3.07176 D14 -1.14001 -0.00003 0.00575 0.00085 0.00658 -1.13343 D15 1.00756 0.00003 0.00713 0.00153 0.00867 1.01623 D16 -1.14459 0.00004 0.00552 0.00087 0.00637 -1.13822 D17 0.93230 -0.00002 0.00708 0.00039 0.00747 0.93977 D18 3.07987 0.00004 0.00846 0.00108 0.00956 3.08943 D19 -0.93796 -0.00002 0.00256 -0.00279 -0.00028 -0.93824 D20 -3.06344 -0.00001 0.00438 -0.00283 0.00160 -3.06184 D21 1.16764 -0.00005 0.00292 -0.00280 0.00012 1.16776 D22 1.00653 -0.00006 -0.00140 -0.00074 -0.00217 1.00436 D23 3.06989 -0.00003 -0.00137 -0.00048 -0.00186 3.06803 D24 -1.09152 -0.00004 -0.00132 -0.00064 -0.00197 -1.09348 D25 3.07697 -0.00000 -0.00039 -0.00070 -0.00112 3.07585 D26 -1.14286 0.00003 -0.00036 -0.00044 -0.00080 -1.14366 D27 0.97892 0.00003 -0.00031 -0.00060 -0.00091 0.97801 D28 -1.06794 0.00000 -0.00001 -0.00097 -0.00100 -1.06893 D29 0.99542 0.00003 0.00002 -0.00070 -0.00068 0.99474 D30 3.11720 0.00003 0.00007 -0.00087 -0.00079 3.11641 D31 -3.12303 -0.00002 0.00364 -0.00306 0.00053 -3.12251 D32 1.06775 -0.00001 0.00217 -0.00257 -0.00034 1.06741 D33 -1.03226 -0.00004 0.00243 -0.00259 -0.00017 -1.03243 D34 -1.09431 -0.00002 -0.00038 0.00034 -0.00001 -1.09432 D35 3.13780 0.00003 0.00037 -0.00018 0.00020 3.13800 D36 1.01287 -0.00003 -0.00080 0.00051 -0.00029 1.01258 D37 3.09578 0.00006 -0.00184 0.00417 0.00236 3.09815 D38 -1.10804 -0.00000 -0.00212 0.00463 0.00247 -1.10556 D39 0.99095 0.00006 -0.00122 0.00399 0.00277 0.99373 D40 1.07496 0.00009 0.00473 0.00058 0.00524 1.08020 D41 -3.11730 -0.00011 0.00020 -0.00112 -0.00098 -3.11828 D42 -1.04625 -0.00003 0.00293 0.00021 0.00311 -1.04314 D43 -0.96958 -0.00008 -0.00747 -0.00128 -0.00872 -0.97830 D44 -3.08416 -0.00011 -0.00967 -0.00124 -0.01088 -3.09504 D45 1.10154 -0.00005 -0.00949 -0.00090 -0.01036 1.09119 D46 -3.01043 0.00003 -0.00585 0.00041 -0.00546 -3.01589 D47 1.15818 -0.00001 -0.00804 0.00045 -0.00763 1.15055 D48 -0.93930 0.00005 -0.00787 0.00080 -0.00710 -0.94640 D49 1.16491 0.00004 -0.00656 -0.00011 -0.00668 1.15823 D50 -0.94967 -0.00000 -0.00875 -0.00007 -0.00885 -0.95851 D51 -3.04715 0.00006 -0.00858 0.00028 -0.00832 -3.05547 D52 1.95507 -0.00003 0.07870 0.00244 0.08120 2.03627 D53 -1.18313 0.00022 0.08166 0.00329 0.08498 -1.09815 D54 -2.24092 -0.00008 0.07506 0.00130 0.07634 -2.16458 D55 0.90407 0.00017 0.07802 0.00214 0.08012 0.98419 D56 -0.13199 -0.00010 0.07638 0.00106 0.07743 -0.05456 D57 3.01300 0.00016 0.07934 0.00190 0.08121 3.09421 D58 0.94762 0.00003 -0.00796 0.00086 -0.00704 0.94058 D59 3.04445 0.00002 -0.00744 0.00022 -0.00726 3.03719 D60 -1.17812 -0.00005 -0.00899 -0.00028 -0.00928 -1.18740 D61 3.13072 0.00012 -0.00208 -0.00132 -0.00336 3.12736 D62 -0.01423 -0.00013 -0.00492 -0.00216 -0.00712 -0.02135 Item Value Threshold Converged? Maximum Force 0.000955 0.002500 YES RMS Force 0.000123 0.001667 YES Maximum Displacement 0.163436 0.010000 NO RMS Displacement 0.026429 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523235 0.000000 3 C 2.489412 1.528584 0.000000 4 O 2.855423 2.421567 1.424956 0.000000 5 C 2.500539 2.881580 2.373015 1.428109 0.000000 6 C 1.526644 2.508088 2.879538 2.430531 1.534791 7 C 3.853847 4.251581 3.673279 2.361519 1.527759 8 O 4.756127 5.259566 4.506933 3.296553 2.384297 9 O 1.420895 2.443823 3.763672 4.132278 3.729152 10 O 2.432152 3.762908 4.140045 3.644266 2.385098 11 O 2.370816 1.421466 2.447377 3.682135 4.157894 12 O 4.397945 4.683326 4.263655 2.901642 2.425250 13 O 3.694394 2.357359 1.392843 2.289654 3.579442 14 H 1.103067 2.143063 2.742700 3.260006 2.759637 15 H 2.156670 1.099967 2.133982 2.655713 3.266378 16 H 2.753140 2.170722 1.105731 2.069572 2.611473 17 H 2.789160 3.298933 2.651507 2.090233 1.098788 18 H 2.153367 2.775418 3.279900 2.680350 2.143840 19 H 5.574016 6.065375 5.330094 4.026955 3.217090 20 H 1.935968 2.542690 3.976592 4.634004 4.420294 21 H 2.522114 3.964920 4.654147 4.339187 3.219424 22 H 3.213091 1.940703 2.605797 3.917602 4.674037 23 H 4.407957 3.211470 1.931680 2.489155 3.814027 6 7 8 9 10 6 C 0.000000 7 C 2.514632 0.000000 8 O 3.496910 1.350506 0.000000 9 O 2.374023 4.880831 5.839492 0.000000 10 O 1.417157 2.922087 3.514563 2.852834 0.000000 11 O 3.729948 5.603466 6.512712 2.861530 4.794515 12 O 3.002956 1.207457 2.257225 5.221974 3.481105 13 O 4.133299 4.644237 5.496274 4.792213 5.465165 14 H 2.146439 4.193566 4.825480 2.076431 2.630557 15 H 2.773525 4.381454 5.561371 2.680227 4.110736 16 H 3.255312 3.988793 4.533204 4.099622 4.267946 17 H 2.167604 2.160260 2.406624 4.087412 2.597229 18 H 1.099418 2.677489 3.889165 2.600082 2.084747 19 H 4.213300 1.875477 0.976926 6.573000 4.154528 20 H 3.212862 5.689149 6.629545 0.971521 3.743732 21 H 1.928149 3.811495 4.467632 2.421209 0.971658 22 H 4.432955 6.057391 6.993248 3.727662 5.609141 23 H 4.668162 4.712624 5.394406 5.612384 5.936009 11 12 13 14 15 11 O 0.000000 12 O 6.098311 0.000000 13 O 2.864911 5.042429 0.000000 14 H 2.576847 4.968671 4.019893 0.000000 15 H 2.089276 4.524648 2.555731 3.057522 0.000000 16 H 2.690325 4.816097 2.071768 2.543745 3.059225 17 H 4.340274 3.282718 3.923311 2.593633 3.957559 18 H 4.075281 2.692453 4.302256 3.055462 2.587055 19 H 7.369094 2.296525 6.228608 5.726295 6.251116 20 H 2.440739 6.069024 4.855497 2.343681 2.853070 21 H 4.839837 4.214506 5.944903 2.791944 4.241605 22 H 0.970943 6.483859 2.511620 3.471691 2.315136 23 H 3.726786 5.164224 0.970782 4.613273 3.461516 16 17 18 19 20 16 H 0.000000 17 H 2.406322 0.000000 18 H 3.935800 3.057075 0.000000 19 H 5.442357 3.370930 4.424574 0.000000 20 H 4.241601 4.684458 3.467673 7.408496 0.000000 21 H 4.826893 3.464433 2.356943 5.059241 3.312197 22 H 2.951042 4.909654 4.662586 7.823904 3.298695 23 H 2.301342 4.040389 4.893371 6.091909 5.724453 21 22 23 21 H 0.000000 22 H 5.708681 0.000000 23 H 6.525689 3.370481 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115212 1.133584 -0.210976 2 6 0 -1.823698 -0.138692 0.235798 3 6 0 -1.081564 -1.353131 -0.321827 4 8 0 0.275701 -1.339175 0.111918 5 6 0 0.992924 -0.201852 -0.369310 6 6 0 0.362338 1.089105 0.170482 7 6 0 2.421565 -0.353998 0.150194 8 8 0 3.308763 -0.487841 -0.859179 9 8 0 -1.670563 2.295484 0.389454 10 8 0 1.072421 2.181861 -0.386296 11 8 0 -3.160727 -0.064635 -0.241103 12 8 0 2.727313 -0.362523 1.318268 13 8 0 -1.700946 -2.492340 0.186680 14 1 0 -1.188163 1.203373 -1.309413 15 1 0 -1.794741 -0.210068 1.333064 16 1 0 -1.107952 -1.336381 -1.427116 17 1 0 1.001028 -0.178395 -1.467818 18 1 0 0.450410 1.073552 1.266256 19 1 0 4.188608 -0.565213 -0.441721 20 1 0 -2.623619 2.274659 0.202094 21 1 0 0.597132 2.982479 -0.108391 22 1 0 -3.613237 -0.868915 0.060725 23 1 0 -1.263276 -3.271843 -0.191788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1505462 0.6131860 0.4422933 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.6842513889 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.184173879 A.U. after 12 cycles Convg = 0.6826D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000409285 RMS 0.000073418 Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.54D-01 RLast= 2.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00083 0.00521 0.00571 0.01126 0.01276 Eigenvalues --- 0.01306 0.01327 0.01340 0.02904 0.03162 Eigenvalues --- 0.03214 0.04512 0.04804 0.04900 0.05036 Eigenvalues --- 0.05365 0.05423 0.05606 0.05998 0.06355 Eigenvalues --- 0.06516 0.06774 0.07009 0.08211 0.09156 Eigenvalues --- 0.11176 0.11761 0.13702 0.15845 0.16002 Eigenvalues --- 0.16019 0.16099 0.16627 0.16834 0.17164 Eigenvalues --- 0.18380 0.19210 0.19956 0.21004 0.26083 Eigenvalues --- 0.26770 0.26858 0.27388 0.31403 0.33912 Eigenvalues --- 0.34236 0.34320 0.34358 0.34408 0.34784 Eigenvalues --- 0.38111 0.38262 0.41027 0.41245 0.41566 Eigenvalues --- 0.42515 0.51351 0.51384 0.51451 0.51534 Eigenvalues --- 0.58905 0.76255 1.012611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.65111 0.47848 -0.08565 -0.11831 0.14222 DIIS coeff's: 0.01433 -0.06203 -0.03196 0.00655 0.01289 DIIS coeff's: -0.01064 0.00301 Cosine: 0.747 > 0.500 Length: 1.150 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00632981 RMS(Int)= 0.00004730 Iteration 2 RMS(Cart)= 0.00005383 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87850 0.00002 0.00020 -0.00011 0.00008 2.87858 R2 2.88494 0.00004 0.00032 0.00001 0.00032 2.88526 R3 2.68510 0.00003 -0.00018 0.00023 0.00005 2.68515 R4 2.08449 -0.00003 -0.00004 -0.00001 -0.00006 2.08444 R5 2.88861 -0.00002 0.00016 -0.00029 -0.00012 2.88848 R6 2.68618 -0.00003 -0.00014 -0.00001 -0.00015 2.68603 R7 2.07864 -0.00001 0.00002 -0.00001 0.00000 2.07864 R8 2.69278 -0.00000 -0.00012 0.00004 -0.00008 2.69270 R9 2.63209 0.00006 0.00003 0.00006 0.00009 2.63218 R10 2.08953 0.00001 0.00003 -0.00001 0.00002 2.08955 R11 2.69873 -0.00012 -0.00031 -0.00020 -0.00051 2.69822 R12 2.90033 0.00041 0.00080 -0.00003 0.00077 2.90111 R13 2.88705 -0.00013 0.00012 -0.00012 0.00000 2.88705 R14 2.07641 0.00005 0.00026 -0.00002 0.00024 2.07665 R15 2.67804 -0.00006 -0.00003 -0.00015 -0.00018 2.67786 R16 2.07760 0.00005 0.00002 0.00005 0.00007 2.07767 R17 2.55209 -0.00008 -0.00013 0.00024 0.00011 2.55220 R18 2.28176 -0.00005 -0.00003 0.00001 -0.00002 2.28174 R19 1.84612 -0.00030 -0.00005 -0.00013 -0.00018 1.84594 R20 1.83591 -0.00003 0.00008 -0.00013 -0.00005 1.83586 R21 1.83617 0.00001 0.00004 -0.00005 -0.00001 1.83616 R22 1.83482 -0.00001 0.00009 -0.00011 -0.00001 1.83480 R23 1.83451 0.00000 0.00013 -0.00011 0.00002 1.83453 A1 1.93108 0.00002 0.00061 0.00025 0.00083 1.93191 A2 1.95764 -0.00001 -0.00005 0.00001 -0.00003 1.95761 A3 1.89037 0.00001 -0.00027 0.00011 -0.00016 1.89021 A4 1.87184 -0.00002 -0.00019 -0.00015 -0.00033 1.87151 A5 1.89090 -0.00002 -0.00023 -0.00012 -0.00035 1.89055 A6 1.92113 0.00001 0.00014 -0.00010 0.00003 1.92116 A7 1.90792 0.00001 -0.00000 -0.00008 -0.00011 1.90781 A8 1.87085 0.00001 0.00004 -0.00007 -0.00002 1.87083 A9 1.91191 -0.00002 0.00009 -0.00012 -0.00003 1.91188 A10 1.95591 -0.00001 0.00001 -0.00003 -0.00001 1.95591 A11 1.87504 0.00001 -0.00018 0.00025 0.00007 1.87511 A12 1.94209 0.00000 0.00005 0.00005 0.00010 1.94218 A13 1.92156 0.00004 -0.00013 0.00013 -0.00002 1.92154 A14 1.87626 -0.00003 0.00011 -0.00012 -0.00000 1.87625 A15 1.91881 -0.00000 -0.00002 0.00004 0.00002 1.91883 A16 1.89700 0.00001 -0.00005 0.00008 0.00003 1.89703 A17 1.90377 -0.00002 0.00000 0.00001 0.00002 1.90379 A18 1.94627 -0.00000 0.00009 -0.00014 -0.00004 1.94623 A19 1.96448 0.00011 0.00039 0.00043 0.00081 1.96529 A20 1.92304 -0.00007 0.00083 0.00007 0.00088 1.92392 A21 1.85016 0.00017 0.00089 0.00005 0.00094 1.85110 A22 1.93648 -0.00000 -0.00039 0.00053 0.00015 1.93663 A23 1.92664 0.00007 0.00097 -0.00020 0.00077 1.92741 A24 1.91419 -0.00003 -0.00092 -0.00014 -0.00107 1.91313 A25 1.91260 -0.00012 -0.00130 -0.00031 -0.00162 1.91098 A26 1.91163 -0.00000 0.00047 0.00005 0.00048 1.91211 A27 1.94369 -0.00009 -0.00073 -0.00005 -0.00077 1.94292 A28 1.90391 -0.00002 -0.00057 0.00019 -0.00038 1.90352 A29 1.88025 0.00014 0.00026 0.00016 0.00043 1.88068 A30 1.88150 -0.00001 0.00051 -0.00013 0.00038 1.88188 A31 1.94158 -0.00000 0.00015 -0.00021 -0.00007 1.94152 A32 1.94984 -0.00005 -0.00118 0.00044 -0.00074 1.94911 A33 2.17298 0.00004 0.00096 -0.00021 0.00076 2.17374 A34 2.16034 0.00002 0.00022 -0.00023 -0.00001 2.16033 A35 1.85472 -0.00011 0.00032 -0.00043 -0.00011 1.85461 A36 1.85917 -0.00002 -0.00003 -0.00000 -0.00003 1.85914 A37 1.85239 0.00003 -0.00003 0.00015 0.00012 1.85252 A38 1.86598 -0.00003 -0.00003 -0.00011 -0.00014 1.86584 A39 1.89012 -0.00005 0.00003 -0.00041 -0.00038 1.88975 D1 -0.94330 -0.00000 0.00043 0.00001 0.00045 -0.94285 D2 -3.06697 -0.00000 0.00039 0.00014 0.00053 -3.06644 D3 1.10693 -0.00000 0.00025 0.00020 0.00045 1.10738 D4 -3.03263 0.00001 0.00029 0.00003 0.00032 -3.03231 D5 1.12688 0.00001 0.00025 0.00015 0.00040 1.12729 D6 -0.98240 0.00001 0.00011 0.00021 0.00032 -0.98208 D7 1.12685 -0.00000 0.00033 0.00007 0.00041 1.12726 D8 -0.99682 -0.00001 0.00029 0.00020 0.00049 -0.99633 D9 -3.10611 -0.00001 0.00016 0.00026 0.00041 -3.10570 D10 0.93160 -0.00005 -0.00219 -0.00016 -0.00236 0.92924 D11 3.00959 0.00007 -0.00203 0.00004 -0.00200 3.00758 D12 -1.12393 -0.00002 -0.00273 -0.00014 -0.00287 -1.12680 D13 3.07176 -0.00006 -0.00200 -0.00009 -0.00210 3.06966 D14 -1.13343 0.00006 -0.00184 0.00010 -0.00174 -1.13518 D15 1.01623 -0.00002 -0.00254 -0.00007 -0.00261 1.01362 D16 -1.13822 -0.00006 -0.00207 -0.00036 -0.00243 -1.14065 D17 0.93977 0.00006 -0.00191 -0.00016 -0.00208 0.93769 D18 3.08943 -0.00003 -0.00262 -0.00033 -0.00294 3.08649 D19 -0.93824 -0.00002 0.00031 -0.00167 -0.00138 -0.93962 D20 -3.06184 -0.00003 -0.00029 -0.00189 -0.00217 -3.06401 D21 1.16776 -0.00000 0.00002 -0.00160 -0.00158 1.16619 D22 1.00436 -0.00003 0.00066 -0.00029 0.00036 1.00472 D23 3.06803 -0.00001 0.00058 -0.00020 0.00038 3.06841 D24 -1.09348 -0.00003 0.00076 -0.00042 0.00034 -1.09314 D25 3.07585 -0.00001 0.00072 -0.00046 0.00026 3.07611 D26 -1.14366 0.00000 0.00064 -0.00037 0.00028 -1.14338 D27 0.97801 -0.00002 0.00082 -0.00058 0.00023 0.97824 D28 -1.06893 -0.00001 0.00067 -0.00025 0.00042 -1.06851 D29 0.99474 0.00001 0.00059 -0.00015 0.00044 0.99518 D30 3.11641 -0.00001 0.00076 -0.00037 0.00040 3.11681 D31 -3.12251 -0.00001 -0.00051 -0.00173 -0.00225 -3.12475 D32 1.06741 -0.00003 -0.00054 -0.00157 -0.00210 1.06531 D33 -1.03243 -0.00003 -0.00035 -0.00190 -0.00225 -1.03468 D34 -1.09432 -0.00003 -0.00036 0.00039 0.00003 -1.09430 D35 3.13800 -0.00002 -0.00039 0.00041 0.00003 3.13803 D36 1.01258 -0.00001 -0.00047 0.00052 0.00005 1.01263 D37 3.09815 0.00003 0.00024 0.00298 0.00322 3.10137 D38 -1.10556 0.00006 0.00011 0.00311 0.00321 -1.10235 D39 0.99373 0.00005 0.00013 0.00309 0.00322 0.99695 D40 1.08020 -0.00009 -0.00123 -0.00065 -0.00190 1.07831 D41 -3.11828 0.00006 0.00087 -0.00081 0.00005 -3.11823 D42 -1.04314 0.00001 -0.00038 -0.00087 -0.00125 -1.04439 D43 -0.97830 0.00011 0.00265 0.00063 0.00329 -0.97501 D44 -3.09504 0.00014 0.00311 0.00057 0.00368 -3.09136 D45 1.09119 0.00007 0.00250 0.00081 0.00332 1.09450 D46 -3.01589 -0.00009 0.00049 0.00065 0.00114 -3.01475 D47 1.15055 -0.00006 0.00095 0.00059 0.00154 1.15209 D48 -0.94640 -0.00013 0.00035 0.00082 0.00117 -0.94523 D49 1.15823 0.00004 0.00210 0.00125 0.00335 1.16158 D50 -0.95851 0.00007 0.00256 0.00119 0.00375 -0.95477 D51 -3.05547 -0.00000 0.00196 0.00143 0.00338 -3.05209 D52 2.03627 0.00006 -0.02064 0.00073 -0.01990 2.01637 D53 -1.09815 -0.00013 -0.02232 0.00066 -0.02166 -1.11981 D54 -2.16458 0.00011 -0.01861 0.00074 -0.01787 -2.18245 D55 0.98419 -0.00008 -0.02029 0.00067 -0.01963 0.96456 D56 -0.05456 0.00003 -0.01999 0.00023 -0.01975 -0.07431 D57 3.09421 -0.00016 -0.02168 0.00017 -0.02151 3.07270 D58 0.94058 -0.00006 0.00107 -0.00065 0.00043 0.94101 D59 3.03719 -0.00003 0.00136 -0.00052 0.00083 3.03802 D60 -1.18740 0.00004 0.00221 -0.00071 0.00151 -1.18589 D61 3.12736 -0.00019 -0.00149 -0.00040 -0.00188 3.12548 D62 -0.02135 -0.00000 0.00022 -0.00034 -0.00013 -0.02148 Item Value Threshold Converged? Maximum Force 0.000409 0.002500 YES RMS Force 0.000073 0.001667 YES Maximum Displacement 0.040349 0.010000 NO RMS Displacement 0.006331 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523280 0.000000 3 C 2.489300 1.528520 0.000000 4 O 2.855425 2.421460 1.424915 0.000000 5 C 2.501434 2.882142 2.373397 1.427838 0.000000 6 C 1.526816 2.508985 2.880210 2.431399 1.535199 7 C 3.854917 4.252364 3.674025 2.362143 1.527761 8 O 4.761862 5.258212 4.499250 3.287306 2.383753 9 O 1.420921 2.443857 3.763569 4.132096 3.729672 10 O 2.431580 3.762923 4.139576 3.644846 2.385730 11 O 2.370770 1.421387 2.447253 3.681970 4.158631 12 O 4.394776 4.686443 4.272252 2.912237 2.425716 13 O 3.694387 2.357341 1.392892 2.289685 3.579615 14 H 1.103037 2.142961 2.742638 3.260355 2.761453 15 H 2.156685 1.099968 2.133980 2.655475 3.266341 16 H 2.752856 2.170691 1.105742 2.069559 2.612139 17 H 2.790932 3.300676 2.652794 2.090200 1.098914 18 H 2.153264 2.777543 3.282629 2.683334 2.144509 19 H 5.578526 6.064710 5.324790 4.020838 3.216581 20 H 1.935950 2.543251 3.976920 4.634212 4.421068 21 H 2.521596 3.965161 4.653882 4.339877 3.220086 22 H 3.213016 1.940532 2.604638 3.916638 4.673920 23 H 4.407659 3.211360 1.931479 2.487487 3.812750 6 7 8 9 10 6 C 0.000000 7 C 2.515646 0.000000 8 O 3.504992 1.350567 0.000000 9 O 2.373900 4.881473 5.848492 0.000000 10 O 1.417062 2.924584 3.531734 2.852817 0.000000 11 O 3.730486 5.604296 6.511386 2.861714 4.793740 12 O 2.997000 1.207445 2.257265 5.214787 3.471111 13 O 4.134389 4.644841 5.484452 4.792228 5.465257 14 H 2.146306 4.195425 4.832382 2.076451 2.628626 15 H 2.774743 4.381749 5.559351 2.680086 4.111830 16 H 3.255261 3.989656 4.525831 4.099481 4.266085 17 H 2.167275 2.159169 2.404759 4.088935 2.595457 18 H 1.099456 2.678554 3.896406 2.598375 2.084646 19 H 4.219425 1.875388 0.976831 6.580132 4.167957 20 H 3.212860 5.690005 6.637036 0.971493 3.742880 21 H 1.928148 3.813647 4.485131 2.421306 0.971654 22 H 4.433567 6.057504 6.988047 3.728447 5.608486 23 H 4.668003 4.711192 5.377388 5.612118 5.934913 11 12 13 14 15 11 O 0.000000 12 O 6.101304 0.000000 13 O 2.864670 5.055042 0.000000 14 H 2.576435 4.966176 4.019729 0.000000 15 H 2.089274 4.527948 2.555961 3.057423 0.000000 16 H 2.690337 4.823580 2.071788 2.543499 3.059242 17 H 4.342507 3.281744 3.924302 2.596647 3.958588 18 H 4.076794 2.686214 4.305913 3.055157 2.589829 19 H 7.368350 2.296447 6.220027 5.731603 6.250000 20 H 2.441453 6.063824 4.856078 2.343076 2.853756 21 H 4.839208 4.203107 5.945261 2.789730 4.243084 22 H 0.970936 6.489204 2.510288 3.470792 2.315824 23 H 3.727540 5.176934 0.970792 4.613424 3.460946 16 17 18 19 20 16 H 0.000000 17 H 2.408047 0.000000 18 H 3.937541 3.057078 0.000000 19 H 5.437154 3.368687 4.430548 0.000000 20 H 4.241712 4.686300 3.466892 7.414532 0.000000 21 H 4.825204 3.463316 2.356350 5.073406 3.311215 22 H 2.949617 4.910699 4.665008 7.820090 3.300319 23 H 2.302174 4.040305 4.895461 6.078627 5.725138 21 22 23 21 H 0.000000 22 H 5.708527 0.000000 23 H 6.524972 3.370193 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117291 1.131941 -0.212544 2 6 0 -1.823583 -0.140716 0.236764 3 6 0 -1.079649 -1.354794 -0.319069 4 8 0 0.277595 -1.338034 0.114509 5 6 0 0.993782 -0.200883 -0.367863 6 6 0 0.360948 1.091361 0.167361 7 6 0 2.422781 -0.349844 0.151585 8 8 0 3.306354 -0.508416 -0.857466 9 8 0 -1.674034 2.293967 0.386413 10 8 0 1.067546 2.183556 -0.394684 11 8 0 -3.160805 -0.069665 -0.239816 12 8 0 2.732143 -0.334832 1.318630 13 8 0 -1.697242 -2.494229 0.191239 14 1 0 -1.191246 1.199744 -1.311009 15 1 0 -1.794060 -0.210082 1.334146 16 1 0 -1.106190 -1.339803 -1.424391 17 1 0 1.003389 -0.179375 -1.466525 18 1 0 0.449949 1.080886 1.263158 19 1 0 4.187083 -0.580174 -0.441093 20 1 0 -2.626952 2.272014 0.198624 21 1 0 0.591147 2.984209 -0.118802 22 1 0 -3.611237 -0.875143 0.061903 23 1 0 -1.256258 -3.273434 -0.184007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1498978 0.6131271 0.4421822 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.6014792946 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.184178669 A.U. after 10 cycles Convg = 0.8196D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000202017 RMS 0.000028374 Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 5.13D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00520 0.00573 0.00995 0.01269 Eigenvalues --- 0.01276 0.01322 0.01338 0.02902 0.03202 Eigenvalues --- 0.03276 0.04500 0.04775 0.04906 0.05030 Eigenvalues --- 0.05408 0.05444 0.05609 0.05990 0.06356 Eigenvalues --- 0.06517 0.06774 0.07029 0.08170 0.09198 Eigenvalues --- 0.11166 0.11669 0.13657 0.15844 0.15997 Eigenvalues --- 0.16038 0.16110 0.16550 0.16775 0.17197 Eigenvalues --- 0.18557 0.19230 0.19969 0.20501 0.26214 Eigenvalues --- 0.26678 0.26878 0.27645 0.31232 0.33983 Eigenvalues --- 0.34234 0.34294 0.34358 0.34395 0.34734 Eigenvalues --- 0.37518 0.38081 0.40983 0.41243 0.41543 Eigenvalues --- 0.42497 0.51354 0.51385 0.51446 0.51536 Eigenvalues --- 0.55386 0.72095 1.011381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.71819 -0.52786 -0.17467 -0.02101 0.05442 DIIS coeff's: -0.01056 -0.09453 0.05062 0.01460 -0.00753 DIIS coeff's: -0.00478 0.00296 0.00015 Cosine: 0.749 > 0.500 Length: 1.601 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00458427 RMS(Int)= 0.00001914 Iteration 2 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87858 -0.00001 -0.00002 -0.00002 -0.00004 2.87854 R2 2.88526 -0.00001 0.00004 -0.00008 -0.00004 2.88522 R3 2.68515 0.00004 0.00014 0.00004 0.00017 2.68533 R4 2.08444 -0.00001 -0.00002 -0.00002 -0.00004 2.08439 R5 2.88848 -0.00002 -0.00008 0.00002 -0.00006 2.88843 R6 2.68603 0.00002 -0.00004 0.00009 0.00005 2.68608 R7 2.07864 -0.00000 -0.00002 -0.00001 -0.00002 2.07861 R8 2.69270 -0.00003 -0.00009 -0.00008 -0.00016 2.69253 R9 2.63218 0.00004 0.00015 0.00003 0.00017 2.63236 R10 2.08955 0.00000 0.00001 0.00001 0.00002 2.08957 R11 2.69822 -0.00003 -0.00045 0.00004 -0.00042 2.69781 R12 2.90111 0.00008 0.00051 0.00011 0.00062 2.90173 R13 2.88705 -0.00008 -0.00027 -0.00004 -0.00031 2.88674 R14 2.07665 0.00001 -0.00000 0.00000 -0.00000 2.07664 R15 2.67786 -0.00002 -0.00018 0.00001 -0.00017 2.67769 R16 2.07767 0.00002 0.00009 0.00001 0.00010 2.07777 R17 2.55220 -0.00007 -0.00051 0.00014 -0.00038 2.55183 R18 2.28174 -0.00002 0.00004 0.00002 0.00006 2.28180 R19 1.84594 -0.00020 -0.00019 -0.00010 -0.00030 1.84565 R20 1.83586 -0.00001 -0.00007 0.00004 -0.00003 1.83583 R21 1.83616 0.00000 0.00000 0.00001 0.00002 1.83618 R22 1.83480 0.00001 -0.00004 0.00006 0.00002 1.83483 R23 1.83453 0.00001 -0.00003 0.00008 0.00005 1.83458 A1 1.93191 0.00001 0.00003 -0.00001 0.00002 1.93193 A2 1.95761 -0.00000 -0.00002 0.00007 0.00005 1.95766 A3 1.89021 0.00000 0.00020 -0.00004 0.00017 1.89037 A4 1.87151 -0.00001 -0.00016 -0.00013 -0.00029 1.87122 A5 1.89055 -0.00000 0.00001 0.00003 0.00005 1.89060 A6 1.92116 0.00000 -0.00007 0.00007 0.00000 1.92116 A7 1.90781 -0.00001 -0.00002 -0.00004 -0.00005 1.90776 A8 1.87083 0.00001 0.00002 0.00015 0.00017 1.87100 A9 1.91188 -0.00001 -0.00005 -0.00007 -0.00012 1.91176 A10 1.95591 -0.00000 -0.00010 0.00004 -0.00006 1.95585 A11 1.87511 0.00001 0.00014 -0.00003 0.00011 1.87522 A12 1.94218 -0.00001 -0.00000 -0.00006 -0.00006 1.94212 A13 1.92154 0.00002 0.00020 0.00012 0.00032 1.92186 A14 1.87625 0.00001 -0.00005 0.00014 0.00009 1.87634 A15 1.91883 -0.00000 -0.00005 -0.00005 -0.00010 1.91873 A16 1.89703 -0.00002 0.00005 -0.00024 -0.00019 1.89684 A17 1.90379 -0.00000 0.00005 -0.00005 0.00001 1.90379 A18 1.94623 -0.00000 -0.00019 0.00007 -0.00012 1.94610 A19 1.96529 0.00002 0.00025 -0.00007 0.00018 1.96547 A20 1.92392 -0.00002 -0.00027 -0.00015 -0.00042 1.92350 A21 1.85110 0.00004 0.00092 0.00009 0.00100 1.85209 A22 1.93663 0.00000 0.00042 -0.00012 0.00029 1.93692 A23 1.92741 0.00001 -0.00061 -0.00002 -0.00063 1.92678 A24 1.91313 -0.00001 -0.00021 0.00004 -0.00016 1.91297 A25 1.91098 -0.00002 -0.00021 0.00016 -0.00005 1.91093 A26 1.91211 -0.00000 -0.00007 0.00003 -0.00004 1.91207 A27 1.94292 -0.00001 0.00003 0.00003 0.00006 1.94298 A28 1.90352 -0.00001 -0.00011 -0.00012 -0.00024 1.90329 A29 1.88068 0.00002 0.00052 -0.00007 0.00045 1.88113 A30 1.88188 -0.00000 -0.00030 -0.00004 -0.00033 1.88154 A31 1.94152 0.00000 -0.00007 0.00017 0.00010 1.94161 A32 1.94911 0.00007 0.00050 0.00026 0.00076 1.94986 A33 2.17374 -0.00002 -0.00038 -0.00021 -0.00059 2.17314 A34 2.16033 -0.00006 -0.00009 -0.00006 -0.00016 2.16017 A35 1.85461 -0.00006 -0.00005 -0.00019 -0.00025 1.85436 A36 1.85914 -0.00000 0.00002 0.00003 0.00005 1.85920 A37 1.85252 -0.00001 0.00002 -0.00016 -0.00014 1.85237 A38 1.86584 0.00001 -0.00009 0.00014 0.00006 1.86590 A39 1.88975 0.00000 -0.00023 0.00016 -0.00007 1.88968 D1 -0.94285 -0.00000 0.00018 0.00011 0.00029 -0.94256 D2 -3.06644 -0.00000 0.00029 -0.00001 0.00028 -3.06615 D3 1.10738 -0.00000 0.00031 0.00001 0.00032 1.10771 D4 -3.03231 0.00001 0.00038 0.00023 0.00061 -3.03170 D5 1.12729 0.00001 0.00049 0.00011 0.00060 1.12789 D6 -0.98208 0.00001 0.00051 0.00013 0.00065 -0.98144 D7 1.12726 0.00000 0.00034 0.00012 0.00046 1.12772 D8 -0.99633 0.00000 0.00045 0.00000 0.00045 -0.99588 D9 -3.10570 0.00000 0.00047 0.00002 0.00050 -3.10520 D10 0.92924 -0.00000 0.00020 0.00013 0.00032 0.92956 D11 3.00758 0.00002 0.00081 0.00008 0.00089 3.00848 D12 -1.12680 0.00000 0.00066 0.00023 0.00089 -1.12591 D13 3.06966 -0.00000 0.00008 0.00013 0.00021 3.06987 D14 -1.13518 0.00001 0.00070 0.00008 0.00078 -1.13440 D15 1.01362 0.00000 0.00055 0.00023 0.00077 1.01439 D16 -1.14065 -0.00001 -0.00008 0.00016 0.00008 -1.14058 D17 0.93769 0.00001 0.00054 0.00011 0.00065 0.93834 D18 3.08649 -0.00000 0.00039 0.00026 0.00064 3.08713 D19 -0.93962 -0.00001 -0.00136 -0.00066 -0.00202 -0.94164 D20 -3.06401 -0.00002 -0.00127 -0.00061 -0.00188 -3.06589 D21 1.16619 -0.00001 -0.00116 -0.00061 -0.00177 1.16441 D22 1.00472 -0.00001 -0.00047 -0.00008 -0.00055 1.00417 D23 3.06841 -0.00001 -0.00033 -0.00021 -0.00054 3.06787 D24 -1.09314 -0.00001 -0.00063 -0.00007 -0.00070 -1.09384 D25 3.07611 0.00001 -0.00051 0.00011 -0.00040 3.07570 D26 -1.14338 -0.00000 -0.00038 -0.00002 -0.00040 -1.14378 D27 0.97824 0.00000 -0.00067 0.00012 -0.00055 0.97769 D28 -1.06851 0.00000 -0.00048 0.00004 -0.00044 -1.06895 D29 0.99518 -0.00000 -0.00034 -0.00009 -0.00043 0.99475 D30 3.11681 -0.00000 -0.00064 0.00005 -0.00059 3.11622 D31 -3.12475 -0.00001 -0.00125 -0.00040 -0.00165 -3.12640 D32 1.06531 -0.00001 -0.00118 -0.00047 -0.00166 1.06365 D33 -1.03468 -0.00001 -0.00130 -0.00043 -0.00173 -1.03640 D34 -1.09430 -0.00001 0.00011 -0.00006 0.00005 -1.09425 D35 3.13803 -0.00002 0.00004 -0.00017 -0.00013 3.13790 D36 1.01263 -0.00000 0.00021 -0.00008 0.00013 1.01276 D37 3.10137 0.00002 0.00251 0.00149 0.00399 3.10536 D38 -1.10235 0.00004 0.00274 0.00159 0.00433 -1.09803 D39 0.99695 0.00002 0.00272 0.00142 0.00413 1.00108 D40 1.07831 -0.00002 0.00005 0.00011 0.00016 1.07846 D41 -3.11823 0.00000 -0.00029 0.00005 -0.00024 -3.11847 D42 -1.04439 0.00000 0.00022 0.00023 0.00045 -1.04394 D43 -0.97501 0.00002 -0.00022 -0.00021 -0.00043 -0.97544 D44 -3.09136 0.00003 -0.00053 -0.00022 -0.00075 -3.09211 D45 1.09450 0.00002 -0.00057 -0.00036 -0.00093 1.09357 D46 -3.01475 -0.00002 -0.00080 -0.00021 -0.00102 -3.01576 D47 1.15209 -0.00001 -0.00111 -0.00023 -0.00134 1.15075 D48 -0.94523 -0.00002 -0.00114 -0.00037 -0.00152 -0.94675 D49 1.16158 0.00000 -0.00002 -0.00043 -0.00045 1.16113 D50 -0.95477 0.00001 -0.00033 -0.00044 -0.00077 -0.95554 D51 -3.05209 -0.00000 -0.00037 -0.00058 -0.00095 -3.05304 D52 2.01637 0.00003 0.01356 0.00004 0.01360 2.02997 D53 -1.11981 -0.00002 0.01168 0.00011 0.01180 -1.10801 D54 -2.18245 0.00003 0.01345 -0.00010 0.01334 -2.16911 D55 0.96456 -0.00002 0.01157 -0.00003 0.01154 0.97609 D56 -0.07431 0.00002 0.01267 0.00004 0.01271 -0.06160 D57 3.07270 -0.00003 0.01079 0.00011 0.01090 3.08360 D58 0.94101 -0.00001 -0.00145 -0.00044 -0.00189 0.93911 D59 3.03802 -0.00001 -0.00119 -0.00043 -0.00162 3.03640 D60 -1.18589 0.00000 -0.00128 -0.00042 -0.00170 -1.18759 D61 3.12548 -0.00005 -0.00343 -0.00023 -0.00367 3.12180 D62 -0.02148 -0.00000 -0.00160 -0.00030 -0.00189 -0.02337 Item Value Threshold Converged? Maximum Force 0.000202 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.028973 0.010000 NO RMS Displacement 0.004583 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523259 0.000000 3 C 2.489214 1.528491 0.000000 4 O 2.855327 2.421639 1.424828 0.000000 5 C 2.501649 2.882438 2.373283 1.427618 0.000000 6 C 1.526793 2.508969 2.879966 2.431138 1.535527 7 C 3.854655 4.252779 3.674370 2.362723 1.527600 8 O 4.758221 5.259895 4.505320 3.294522 2.384065 9 O 1.421013 2.443954 3.763574 4.131986 3.729862 10 O 2.431536 3.762909 4.139725 3.644839 2.386321 11 O 2.370921 1.421413 2.447204 3.682039 4.158778 12 O 4.396742 4.685735 4.268530 2.907647 2.425223 13 O 3.694433 2.357467 1.392984 2.289534 3.579416 14 H 1.103014 2.143050 2.742908 3.260401 2.761591 15 H 2.156567 1.099955 2.134030 2.656029 3.266980 16 H 2.753015 2.170598 1.105751 2.069495 2.612176 17 H 2.790803 3.300668 2.652778 2.090213 1.098913 18 H 2.153109 2.776926 3.281528 2.682355 2.144583 19 H 5.574355 6.065831 5.330269 4.027224 3.216437 20 H 1.936059 2.544255 3.977711 4.634830 4.421449 21 H 2.520643 3.964260 4.653245 4.339518 3.220485 22 H 3.213168 1.940601 2.603899 3.916298 4.673643 23 H 4.407596 3.211511 1.931532 2.485350 3.811034 6 7 8 9 10 6 C 0.000000 7 C 2.515230 0.000000 8 O 3.499342 1.350369 0.000000 9 O 2.373700 4.880959 5.842139 0.000000 10 O 1.416973 2.923714 3.520290 2.852105 0.000000 11 O 3.730576 5.604549 6.512881 2.862329 4.793891 12 O 3.000356 1.207476 2.257021 5.218235 3.476960 13 O 4.134092 4.645295 5.493412 4.792365 5.465288 14 H 2.146305 4.194940 4.828324 2.076516 2.628924 15 H 2.774779 4.382739 5.561720 2.679783 4.111554 16 H 3.255420 3.989970 4.531800 4.099794 4.266947 17 H 2.167444 2.158992 2.404904 4.088819 2.596387 18 H 1.099509 2.678442 3.891654 2.598264 2.084677 19 H 4.213367 1.874935 0.976673 6.572903 4.156056 20 H 3.212787 5.689849 6.631838 0.971480 3.741818 21 H 1.927978 3.813276 4.473656 2.419635 0.971663 22 H 4.433608 6.057652 6.991230 3.729487 5.608555 23 H 4.666571 4.709436 5.386980 5.612102 5.934127 11 12 13 14 15 11 O 0.000000 12 O 6.100605 0.000000 13 O 2.864966 5.049297 0.000000 14 H 2.576542 4.967935 4.020215 0.000000 15 H 2.089244 4.527523 2.555981 3.057396 0.000000 16 H 2.689947 4.820445 2.071789 2.544061 3.059224 17 H 4.342223 3.281622 3.924326 2.596443 3.958904 18 H 4.076463 2.690044 4.304525 3.055083 2.589176 19 H 7.369374 2.295857 6.228671 5.727198 6.251775 20 H 2.442961 6.067053 4.857415 2.342512 2.854738 21 H 4.838299 4.210333 5.944559 2.788803 4.242090 22 H 0.970948 6.487225 2.509916 3.470590 2.316449 23 H 3.729035 5.167042 0.970818 4.614542 3.460157 16 17 18 19 20 16 H 0.000000 17 H 2.408178 0.000000 18 H 3.936962 3.057131 0.000000 19 H 5.442603 3.368691 4.425008 0.000000 20 H 4.242317 4.685990 3.467212 7.408535 0.000000 21 H 4.825083 3.463617 2.356914 5.061173 3.308861 22 H 2.948023 4.909789 4.664776 7.822969 3.302581 23 H 2.303544 4.039796 4.892303 6.087741 5.726733 21 22 23 21 H 0.000000 22 H 5.707771 0.000000 23 H 6.523638 3.371048 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115467 1.133205 -0.211235 2 6 0 -1.824241 -0.138727 0.236142 3 6 0 -1.082092 -1.353375 -0.320749 4 8 0 0.275114 -1.339487 0.112765 5 6 0 0.993389 -0.203333 -0.368201 6 6 0 0.362553 1.089425 0.169076 7 6 0 2.422220 -0.354118 0.150708 8 8 0 3.308055 -0.495918 -0.858591 9 8 0 -1.669983 2.295533 0.389418 10 8 0 1.071115 2.181620 -0.390267 11 8 0 -3.161140 -0.064963 -0.241011 12 8 0 2.729825 -0.351873 1.318343 13 8 0 -1.701448 -2.492509 0.188346 14 1 0 -1.188997 1.202855 -1.309589 15 1 0 -1.795428 -0.209322 1.333452 16 1 0 -1.108653 -1.337268 -1.426064 17 1 0 1.002876 -0.180071 -1.466827 18 1 0 0.450906 1.076417 1.264952 19 1 0 4.188404 -0.566593 -0.441600 20 1 0 -2.622631 2.276744 0.199987 21 1 0 0.594834 2.982283 -0.114179 22 1 0 -3.612652 -0.870765 0.058255 23 1 0 -1.259128 -3.271970 -0.184856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503502 0.6130125 0.4421892 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.6209421165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.184178932 A.U. after 10 cycles Convg = 0.5230D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000080941 RMS 0.000015089 Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.32D-01 RLast= 3.22D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00083 0.00528 0.00576 0.00715 0.01263 Eigenvalues --- 0.01285 0.01323 0.01337 0.02899 0.03202 Eigenvalues --- 0.03450 0.04604 0.04791 0.04963 0.05025 Eigenvalues --- 0.05414 0.05531 0.05641 0.05986 0.06367 Eigenvalues --- 0.06522 0.06769 0.07025 0.08152 0.09200 Eigenvalues --- 0.11181 0.11697 0.13748 0.15847 0.15983 Eigenvalues --- 0.16051 0.16179 0.16700 0.16735 0.17191 Eigenvalues --- 0.18626 0.19262 0.20072 0.21150 0.26157 Eigenvalues --- 0.26649 0.26924 0.27928 0.31047 0.33973 Eigenvalues --- 0.34237 0.34294 0.34358 0.34388 0.35030 Eigenvalues --- 0.36999 0.38070 0.40931 0.41248 0.41670 Eigenvalues --- 0.42544 0.51343 0.51385 0.51444 0.51537 Eigenvalues --- 0.54755 0.67944 1.009281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.98576 0.28413 -0.21647 -0.05260 -0.03204 DIIS coeff's: 0.03069 0.03870 -0.06674 0.01718 0.00866 DIIS coeff's: 0.00167 0.00327 -0.00223 Cosine: 0.825 > 0.500 Length: 1.277 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00168322 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87854 -0.00001 -0.00003 -0.00001 -0.00004 2.87850 R2 2.88522 0.00000 0.00003 0.00003 0.00005 2.88527 R3 2.68533 0.00000 0.00002 0.00002 0.00003 2.68536 R4 2.08439 -0.00000 0.00000 -0.00001 -0.00001 2.08439 R5 2.88843 -0.00002 -0.00012 0.00004 -0.00008 2.88835 R6 2.68608 -0.00001 -0.00004 0.00002 -0.00002 2.68606 R7 2.07861 0.00000 0.00001 -0.00001 0.00000 2.07862 R8 2.69253 -0.00001 0.00001 -0.00003 -0.00001 2.69252 R9 2.63236 -0.00001 0.00005 -0.00005 -0.00001 2.63235 R10 2.08957 0.00001 -0.00002 0.00004 0.00002 2.08958 R11 2.69781 -0.00001 -0.00017 0.00010 -0.00006 2.69774 R12 2.90173 0.00003 0.00004 0.00002 0.00006 2.90178 R13 2.88674 -0.00006 -0.00009 -0.00006 -0.00015 2.88660 R14 2.07664 0.00002 0.00007 0.00001 0.00009 2.07673 R15 2.67769 -0.00001 -0.00006 0.00001 -0.00005 2.67764 R16 2.07777 0.00000 0.00002 -0.00001 0.00001 2.07778 R17 2.55183 0.00004 0.00017 0.00001 0.00019 2.55201 R18 2.28180 0.00001 -0.00005 0.00003 -0.00002 2.28178 R19 1.84565 -0.00006 -0.00018 0.00002 -0.00016 1.84548 R20 1.83583 0.00000 -0.00003 0.00002 -0.00000 1.83583 R21 1.83618 0.00001 -0.00001 0.00002 0.00001 1.83619 R22 1.83483 -0.00000 -0.00001 0.00002 0.00000 1.83483 R23 1.83458 -0.00000 -0.00000 0.00001 0.00001 1.83458 A1 1.93193 0.00001 0.00009 0.00003 0.00012 1.93205 A2 1.95766 -0.00000 -0.00004 0.00005 0.00001 1.95767 A3 1.89037 -0.00000 0.00004 -0.00005 -0.00000 1.89037 A4 1.87122 -0.00001 -0.00004 -0.00005 -0.00008 1.87114 A5 1.89060 0.00000 -0.00005 0.00004 -0.00001 1.89060 A6 1.92116 0.00000 -0.00001 -0.00003 -0.00004 1.92113 A7 1.90776 -0.00000 -0.00012 -0.00004 -0.00016 1.90761 A8 1.87100 -0.00000 0.00000 -0.00001 -0.00001 1.87099 A9 1.91176 0.00000 0.00001 0.00004 0.00005 1.91180 A10 1.95585 0.00000 -0.00002 0.00002 0.00000 1.95585 A11 1.87522 0.00000 0.00008 0.00002 0.00009 1.87531 A12 1.94212 -0.00000 0.00005 -0.00003 0.00002 1.94214 A13 1.92186 0.00001 -0.00005 0.00007 0.00001 1.92188 A14 1.87634 -0.00001 0.00005 -0.00005 0.00000 1.87634 A15 1.91873 -0.00000 0.00009 -0.00010 -0.00001 1.91872 A16 1.89684 0.00000 -0.00001 0.00002 0.00001 1.89685 A17 1.90379 0.00000 -0.00005 0.00006 0.00001 1.90380 A18 1.94610 0.00000 -0.00002 -0.00001 -0.00003 1.94608 A19 1.96547 -0.00000 0.00017 -0.00008 0.00009 1.96556 A20 1.92350 0.00000 0.00021 -0.00004 0.00017 1.92367 A21 1.85209 0.00001 0.00003 -0.00002 0.00002 1.85211 A22 1.93692 -0.00001 0.00011 -0.00016 -0.00005 1.93687 A23 1.92678 0.00001 0.00022 0.00001 0.00023 1.92700 A24 1.91297 -0.00001 -0.00022 -0.00001 -0.00023 1.91274 A25 1.91093 0.00000 -0.00034 0.00021 -0.00013 1.91081 A26 1.91207 -0.00001 -0.00001 -0.00001 -0.00001 1.91206 A27 1.94298 -0.00001 -0.00018 0.00001 -0.00017 1.94281 A28 1.90329 0.00000 0.00002 -0.00003 -0.00001 1.90327 A29 1.88113 0.00002 0.00007 0.00004 0.00011 1.88124 A30 1.88154 0.00000 0.00011 0.00002 0.00013 1.88167 A31 1.94161 -0.00000 -0.00000 -0.00003 -0.00004 1.94158 A32 1.94986 -0.00008 -0.00030 -0.00006 -0.00036 1.94951 A33 2.17314 0.00007 0.00037 0.00005 0.00043 2.17357 A34 2.16017 0.00002 -0.00008 0.00001 -0.00007 2.16010 A35 1.85436 -0.00003 -0.00011 -0.00004 -0.00015 1.85421 A36 1.85920 0.00001 -0.00001 0.00006 0.00005 1.85925 A37 1.85237 -0.00001 0.00002 -0.00006 -0.00004 1.85233 A38 1.86590 -0.00001 -0.00001 -0.00003 -0.00004 1.86586 A39 1.88968 -0.00002 -0.00007 -0.00012 -0.00019 1.88949 D1 -0.94256 -0.00001 -0.00030 0.00008 -0.00022 -0.94278 D2 -3.06615 -0.00000 -0.00021 0.00008 -0.00012 -3.06628 D3 1.10771 -0.00000 -0.00027 0.00010 -0.00017 1.10754 D4 -3.03170 -0.00000 -0.00028 0.00008 -0.00020 -3.03190 D5 1.12789 0.00000 -0.00020 0.00009 -0.00010 1.12779 D6 -0.98144 0.00000 -0.00026 0.00011 -0.00015 -0.98159 D7 1.12772 -0.00000 -0.00028 0.00012 -0.00016 1.12756 D8 -0.99588 0.00000 -0.00019 0.00013 -0.00006 -0.99594 D9 -3.10520 0.00000 -0.00025 0.00014 -0.00011 -3.10531 D10 0.92956 -0.00000 -0.00016 0.00001 -0.00015 0.92941 D11 3.00848 0.00001 -0.00019 0.00007 -0.00012 3.00835 D12 -1.12591 -0.00000 -0.00030 0.00002 -0.00029 -1.12620 D13 3.06987 -0.00000 -0.00018 0.00006 -0.00012 3.06975 D14 -1.13440 0.00001 -0.00021 0.00012 -0.00009 -1.13449 D15 1.01439 -0.00000 -0.00032 0.00007 -0.00026 1.01414 D16 -1.14058 -0.00001 -0.00024 0.00002 -0.00021 -1.14079 D17 0.93834 0.00001 -0.00026 0.00008 -0.00018 0.93815 D18 3.08713 -0.00000 -0.00038 0.00003 -0.00035 3.08678 D19 -0.94164 -0.00000 -0.00048 -0.00024 -0.00073 -0.94236 D20 -3.06589 -0.00001 -0.00054 -0.00028 -0.00082 -3.06671 D21 1.16441 -0.00000 -0.00046 -0.00029 -0.00075 1.16367 D22 1.00417 0.00001 0.00025 -0.00001 0.00024 1.00441 D23 3.06787 0.00001 0.00024 0.00002 0.00027 3.06814 D24 -1.09384 0.00000 0.00030 -0.00007 0.00023 -1.09361 D25 3.07570 -0.00000 0.00017 -0.00003 0.00013 3.07584 D26 -1.14378 0.00000 0.00016 0.00000 0.00016 -1.14362 D27 0.97769 -0.00001 0.00021 -0.00009 0.00012 0.97781 D28 -1.06895 0.00000 0.00027 -0.00005 0.00022 -1.06873 D29 0.99475 0.00000 0.00026 -0.00001 0.00025 0.99500 D30 3.11622 -0.00000 0.00031 -0.00011 0.00021 3.11643 D31 -3.12640 -0.00001 -0.00060 -0.00013 -0.00074 -3.12714 D32 1.06365 0.00000 -0.00045 -0.00009 -0.00054 1.06311 D33 -1.03640 -0.00000 -0.00057 -0.00011 -0.00067 -1.03707 D34 -1.09425 -0.00000 0.00006 -0.00006 -0.00000 -1.09425 D35 3.13790 0.00000 0.00003 -0.00005 -0.00002 3.13788 D36 1.01276 -0.00000 0.00010 -0.00009 0.00000 1.01277 D37 3.10536 0.00001 0.00092 0.00079 0.00170 3.10707 D38 -1.09803 0.00001 0.00088 0.00085 0.00173 -1.09630 D39 1.00108 0.00002 0.00079 0.00094 0.00173 1.00282 D40 1.07846 -0.00001 -0.00046 0.00007 -0.00038 1.07808 D41 -3.11847 0.00001 -0.00007 0.00006 -0.00001 -3.11848 D42 -1.04394 0.00001 -0.00039 0.00022 -0.00018 -1.04412 D43 -0.97544 0.00001 0.00057 -0.00007 0.00050 -0.97494 D44 -3.09211 0.00002 0.00074 -0.00011 0.00064 -3.09147 D45 1.09357 0.00001 0.00065 -0.00010 0.00054 1.09412 D46 -3.01576 -0.00001 0.00027 -0.00004 0.00023 -3.01553 D47 1.15075 0.00000 0.00045 -0.00007 0.00037 1.15113 D48 -0.94675 -0.00001 0.00035 -0.00007 0.00028 -0.94647 D49 1.16113 -0.00000 0.00070 -0.00031 0.00039 1.16152 D50 -0.95554 0.00000 0.00087 -0.00034 0.00053 -0.95501 D51 -3.05304 -0.00001 0.00078 -0.00034 0.00044 -3.05260 D52 2.02997 -0.00000 -0.00520 -0.00001 -0.00522 2.02475 D53 -1.10801 -0.00002 -0.00535 0.00002 -0.00533 -1.11334 D54 -2.16911 0.00001 -0.00482 -0.00006 -0.00488 -2.17399 D55 0.97609 -0.00001 -0.00497 -0.00002 -0.00499 0.97110 D56 -0.06160 0.00000 -0.00517 0.00008 -0.00510 -0.06670 D57 3.08360 -0.00002 -0.00533 0.00011 -0.00521 3.07839 D58 0.93911 -0.00001 0.00010 -0.00047 -0.00036 0.93875 D59 3.03640 -0.00001 0.00004 -0.00044 -0.00041 3.03599 D60 -1.18759 0.00000 0.00021 -0.00041 -0.00020 -1.18780 D61 3.12180 -0.00001 0.00004 0.00009 0.00013 3.12194 D62 -0.02337 0.00001 0.00019 0.00005 0.00025 -0.02312 Item Value Threshold Converged? Maximum Force 0.000081 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.009842 0.010000 YES RMS Displacement 0.001683 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5233 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5268 -DE/DX = 0.0 ! ! R3 R(1,9) 1.421 -DE/DX = 0.0 ! ! R4 R(1,14) 1.103 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5285 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4214 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4248 -DE/DX = 0.0 ! ! R9 R(3,13) 1.393 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1058 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4276 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5355 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5276 -DE/DX = -0.0001 ! ! R14 R(5,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,10) 1.417 -DE/DX = 0.0 ! ! R16 R(6,18) 1.0995 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R18 R(7,12) 1.2075 -DE/DX = 0.0 ! ! R19 R(8,19) 0.9767 -DE/DX = -0.0001 ! ! R20 R(9,20) 0.9715 -DE/DX = 0.0 ! ! R21 R(10,21) 0.9717 -DE/DX = 0.0 ! ! R22 R(11,22) 0.9709 -DE/DX = 0.0 ! ! R23 R(13,23) 0.9708 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6915 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1655 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.3104 -DE/DX = 0.0 ! ! A4 A(6,1,9) 107.213 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.3235 -DE/DX = 0.0 ! ! A6 A(9,1,14) 110.0746 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3068 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.2002 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.5356 -DE/DX = 0.0 ! ! A10 A(3,2,11) 112.0619 -DE/DX = 0.0 ! ! A11 A(3,2,15) 107.4422 -DE/DX = 0.0 ! ! A12 A(11,2,15) 111.2753 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.1147 -DE/DX = 0.0 ! ! A14 A(2,3,13) 107.5065 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.9353 -DE/DX = 0.0 ! ! A16 A(4,3,13) 108.6809 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.0792 -DE/DX = 0.0 ! ! A18 A(13,3,16) 111.5036 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.6129 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.2084 -DE/DX = 0.0 ! ! A21 A(4,5,7) 106.1171 -DE/DX = 0.0 ! ! A22 A(4,5,17) 110.9776 -DE/DX = 0.0 ! ! A23 A(6,5,7) 110.3962 -DE/DX = 0.0 ! ! A24 A(6,5,17) 109.6049 -DE/DX = 0.0 ! ! A25 A(7,5,17) 109.4883 -DE/DX = 0.0 ! ! A26 A(1,6,5) 109.5536 -DE/DX = 0.0 ! ! A27 A(1,6,10) 111.3245 -DE/DX = 0.0 ! ! A28 A(1,6,18) 109.0502 -DE/DX = 0.0 ! ! A29 A(5,6,10) 107.7807 -DE/DX = 0.0 ! ! A30 A(5,6,18) 107.8044 -DE/DX = 0.0 ! ! A31 A(10,6,18) 111.2462 -DE/DX = 0.0 ! ! A32 A(5,7,8) 111.719 -DE/DX = -0.0001 ! ! A33 A(5,7,12) 124.5119 -DE/DX = 0.0001 ! ! A34 A(8,7,12) 123.7688 -DE/DX = 0.0 ! ! A35 A(7,8,19) 106.2473 -DE/DX = 0.0 ! ! A36 A(1,9,20) 106.5241 -DE/DX = 0.0 ! ! A37 A(6,10,21) 106.1332 -DE/DX = 0.0 ! ! A38 A(2,11,22) 106.9081 -DE/DX = 0.0 ! ! A39 A(3,13,23) 108.2705 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.0047 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -175.6776 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 63.4668 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -173.7038 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 64.6233 -DE/DX = 0.0 ! ! D6 D(9,1,2,15) -56.2322 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 64.6135 -DE/DX = 0.0 ! ! D8 D(14,1,2,11) -57.0594 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) -177.915 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.26 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 172.3729 -DE/DX = 0.0 ! ! D12 D(2,1,6,18) -64.5101 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 175.8906 -DE/DX = 0.0 ! ! D14 D(9,1,6,10) -64.9965 -DE/DX = 0.0 ! ! D15 D(9,1,6,18) 58.1205 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) -65.3502 -DE/DX = 0.0 ! ! D17 D(14,1,6,10) 53.7627 -DE/DX = 0.0 ! ! D18 D(14,1,6,18) 176.8797 -DE/DX = 0.0 ! ! D19 D(2,1,9,20) -53.9518 -DE/DX = 0.0 ! ! D20 D(6,1,9,20) -175.6627 -DE/DX = 0.0 ! ! D21 D(14,1,9,20) 66.7159 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 57.5348 -DE/DX = 0.0 ! ! D23 D(1,2,3,13) 175.7763 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) -62.6724 -DE/DX = 0.0 ! ! D25 D(11,2,3,4) 176.2248 -DE/DX = 0.0 ! ! D26 D(11,2,3,13) -65.5338 -DE/DX = 0.0 ! ! D27 D(11,2,3,16) 56.0176 -DE/DX = 0.0 ! ! D28 D(15,2,3,4) -61.2464 -DE/DX = 0.0 ! ! D29 D(15,2,3,13) 56.9951 -DE/DX = 0.0 ! ! D30 D(15,2,3,16) 178.5464 -DE/DX = 0.0 ! ! D31 D(1,2,11,22) -179.1295 -DE/DX = 0.0 ! ! D32 D(3,2,11,22) 60.9427 -DE/DX = 0.0 ! ! D33 D(15,2,11,22) -59.3815 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -62.6957 -DE/DX = 0.0 ! ! D35 D(13,3,4,5) 179.7882 -DE/DX = 0.0 ! ! D36 D(16,3,4,5) 58.027 -DE/DX = 0.0 ! ! D37 D(2,3,13,23) 177.9242 -DE/DX = 0.0 ! ! D38 D(4,3,13,23) -62.9123 -DE/DX = 0.0 ! ! D39 D(16,3,13,23) 57.3578 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 61.7913 -DE/DX = 0.0 ! ! D41 D(3,4,5,7) -178.6754 -DE/DX = 0.0 ! ! D42 D(3,4,5,17) -59.8132 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -55.8886 -DE/DX = 0.0 ! ! D44 D(4,5,6,10) -177.1649 -DE/DX = 0.0 ! ! D45 D(4,5,6,18) 62.6571 -DE/DX = 0.0 ! ! D46 D(7,5,6,1) -172.7904 -DE/DX = 0.0 ! ! D47 D(7,5,6,10) 65.9333 -DE/DX = 0.0 ! ! D48 D(7,5,6,18) -54.2447 -DE/DX = 0.0 ! ! D49 D(17,5,6,1) 66.5279 -DE/DX = 0.0 ! ! D50 D(17,5,6,10) -54.7484 -DE/DX = 0.0 ! ! D51 D(17,5,6,18) -174.9264 -DE/DX = 0.0 ! ! D52 D(4,5,7,8) 116.3087 -DE/DX = 0.0 ! ! D53 D(4,5,7,12) -63.4842 -DE/DX = 0.0 ! ! D54 D(6,5,7,8) -124.281 -DE/DX = 0.0 ! ! D55 D(6,5,7,12) 55.9261 -DE/DX = 0.0 ! ! D56 D(17,5,7,8) -3.5297 -DE/DX = 0.0 ! ! D57 D(17,5,7,12) 176.6774 -DE/DX = 0.0 ! ! D58 D(1,6,10,21) 53.8073 -DE/DX = 0.0 ! ! D59 D(5,6,10,21) 173.9729 -DE/DX = 0.0 ! ! D60 D(18,6,10,21) -68.0441 -DE/DX = 0.0 ! ! D61 D(5,7,8,19) 178.8661 -DE/DX = 0.0 ! ! D62 D(12,7,8,19) -1.3392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523259 0.000000 3 C 2.489214 1.528491 0.000000 4 O 2.855327 2.421639 1.424828 0.000000 5 C 2.501649 2.882438 2.373283 1.427618 0.000000 6 C 1.526793 2.508969 2.879966 2.431138 1.535527 7 C 3.854655 4.252779 3.674370 2.362723 1.527600 8 O 4.758221 5.259895 4.505320 3.294522 2.384065 9 O 1.421013 2.443954 3.763574 4.131986 3.729862 10 O 2.431536 3.762909 4.139725 3.644839 2.386321 11 O 2.370921 1.421413 2.447204 3.682039 4.158778 12 O 4.396742 4.685735 4.268530 2.907647 2.425223 13 O 3.694433 2.357467 1.392984 2.289534 3.579416 14 H 1.103014 2.143050 2.742908 3.260401 2.761591 15 H 2.156567 1.099955 2.134030 2.656029 3.266980 16 H 2.753015 2.170598 1.105751 2.069495 2.612176 17 H 2.790803 3.300668 2.652778 2.090213 1.098913 18 H 2.153109 2.776926 3.281528 2.682355 2.144583 19 H 5.574355 6.065831 5.330269 4.027224 3.216437 20 H 1.936059 2.544255 3.977711 4.634830 4.421449 21 H 2.520643 3.964260 4.653245 4.339518 3.220485 22 H 3.213168 1.940601 2.603899 3.916298 4.673643 23 H 4.407596 3.211511 1.931532 2.485350 3.811034 6 7 8 9 10 6 C 0.000000 7 C 2.515230 0.000000 8 O 3.499342 1.350369 0.000000 9 O 2.373700 4.880959 5.842139 0.000000 10 O 1.416973 2.923714 3.520290 2.852105 0.000000 11 O 3.730576 5.604549 6.512881 2.862329 4.793891 12 O 3.000356 1.207476 2.257021 5.218235 3.476960 13 O 4.134092 4.645295 5.493412 4.792365 5.465288 14 H 2.146305 4.194940 4.828324 2.076516 2.628924 15 H 2.774779 4.382739 5.561720 2.679783 4.111554 16 H 3.255420 3.989970 4.531800 4.099794 4.266947 17 H 2.167444 2.158992 2.404904 4.088819 2.596387 18 H 1.099509 2.678442 3.891654 2.598264 2.084677 19 H 4.213367 1.874935 0.976673 6.572903 4.156056 20 H 3.212787 5.689849 6.631838 0.971480 3.741818 21 H 1.927978 3.813276 4.473656 2.419635 0.971663 22 H 4.433608 6.057652 6.991230 3.729487 5.608555 23 H 4.666571 4.709436 5.386980 5.612102 5.934127 11 12 13 14 15 11 O 0.000000 12 O 6.100605 0.000000 13 O 2.864966 5.049297 0.000000 14 H 2.576542 4.967935 4.020215 0.000000 15 H 2.089244 4.527523 2.555981 3.057396 0.000000 16 H 2.689947 4.820445 2.071789 2.544061 3.059224 17 H 4.342223 3.281622 3.924326 2.596443 3.958904 18 H 4.076463 2.690044 4.304525 3.055083 2.589176 19 H 7.369374 2.295857 6.228671 5.727198 6.251775 20 H 2.442961 6.067053 4.857415 2.342512 2.854738 21 H 4.838299 4.210333 5.944559 2.788803 4.242090 22 H 0.970948 6.487225 2.509916 3.470590 2.316449 23 H 3.729035 5.167042 0.970818 4.614542 3.460157 16 17 18 19 20 16 H 0.000000 17 H 2.408178 0.000000 18 H 3.936962 3.057131 0.000000 19 H 5.442603 3.368691 4.425008 0.000000 20 H 4.242317 4.685990 3.467212 7.408535 0.000000 21 H 4.825083 3.463617 2.356914 5.061173 3.308861 22 H 2.948023 4.909789 4.664776 7.822969 3.302581 23 H 2.303544 4.039796 4.892303 6.087741 5.726733 21 22 23 21 H 0.000000 22 H 5.707771 0.000000 23 H 6.523638 3.371048 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115467 1.133205 -0.211235 2 6 0 -1.824241 -0.138727 0.236142 3 6 0 -1.082092 -1.353375 -0.320749 4 8 0 0.275114 -1.339487 0.112765 5 6 0 0.993389 -0.203333 -0.368201 6 6 0 0.362553 1.089425 0.169076 7 6 0 2.422220 -0.354118 0.150708 8 8 0 3.308055 -0.495918 -0.858591 9 8 0 -1.669983 2.295533 0.389418 10 8 0 1.071115 2.181620 -0.390267 11 8 0 -3.161140 -0.064963 -0.241011 12 8 0 2.729825 -0.351873 1.318343 13 8 0 -1.701448 -2.492509 0.188346 14 1 0 -1.188997 1.202855 -1.309589 15 1 0 -1.795428 -0.209322 1.333452 16 1 0 -1.108653 -1.337268 -1.426064 17 1 0 1.002876 -0.180071 -1.466827 18 1 0 0.450906 1.076417 1.264952 19 1 0 4.188404 -0.566593 -0.441600 20 1 0 -2.622631 2.276744 0.199987 21 1 0 0.594834 2.982283 -0.114179 22 1 0 -3.612652 -0.870765 0.058255 23 1 0 -1.259128 -3.271970 -0.184856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503502 0.6130125 0.4421892 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20421 -19.17701 -19.17287 -19.16398 -19.15754 Alpha occ. eigenvalues -- -19.15196 -19.14485 -10.32605 -10.29975 -10.26082 Alpha occ. eigenvalues -- -10.24545 -10.24512 -10.24479 -1.11305 -1.08875 Alpha occ. eigenvalues -- -1.04666 -1.03702 -1.02424 -1.01903 -1.01568 Alpha occ. eigenvalues -- -0.79177 -0.77677 -0.68698 -0.64986 -0.61822 Alpha occ. eigenvalues -- -0.59005 -0.56911 -0.53625 -0.52823 -0.51437 Alpha occ. eigenvalues -- -0.50287 -0.49000 -0.48016 -0.46338 -0.45148 Alpha occ. eigenvalues -- -0.43312 -0.42001 -0.41566 -0.40607 -0.38417 Alpha occ. eigenvalues -- -0.37460 -0.36314 -0.34896 -0.33829 -0.32283 Alpha occ. eigenvalues -- -0.31537 -0.30000 -0.28589 -0.27879 -0.27569 Alpha occ. eigenvalues -- -0.26656 Alpha virt. eigenvalues -- -0.00626 0.05209 0.06745 0.07367 0.08950 Alpha virt. eigenvalues -- 0.10128 0.11292 0.12694 0.14882 0.16345 Alpha virt. eigenvalues -- 0.16690 0.17315 0.18371 0.19490 0.21101 Alpha virt. eigenvalues -- 0.22836 0.23511 0.25501 0.26566 0.28848 Alpha virt. eigenvalues -- 0.29656 0.32906 0.35919 0.37985 0.51748 Alpha virt. eigenvalues -- 0.53120 0.54570 0.56301 0.56607 0.58868 Alpha virt. eigenvalues -- 0.59881 0.60639 0.62310 0.63509 0.64755 Alpha virt. eigenvalues -- 0.66829 0.68550 0.70251 0.72884 0.73131 Alpha virt. eigenvalues -- 0.75825 0.77330 0.78406 0.78919 0.80303 Alpha virt. eigenvalues -- 0.81475 0.82350 0.83241 0.83758 0.85520 Alpha virt. eigenvalues -- 0.87653 0.89472 0.89611 0.91284 0.92507 Alpha virt. eigenvalues -- 0.93712 0.95647 0.97314 0.97790 0.99308 Alpha virt. eigenvalues -- 1.01229 1.03239 1.04694 1.05591 1.06713 Alpha virt. eigenvalues -- 1.08802 1.11453 1.15035 1.15956 1.18576 Alpha virt. eigenvalues -- 1.20200 1.22315 1.24901 1.29459 1.29965 Alpha virt. eigenvalues -- 1.32051 1.35230 1.37274 1.41297 1.41977 Alpha virt. eigenvalues -- 1.44753 1.47893 1.51603 1.52803 1.54190 Alpha virt. eigenvalues -- 1.60348 1.62603 1.64635 1.65301 1.68146 Alpha virt. eigenvalues -- 1.69703 1.69925 1.73631 1.73954 1.74764 Alpha virt. eigenvalues -- 1.76245 1.78622 1.80150 1.81154 1.83439 Alpha virt. eigenvalues -- 1.84933 1.85215 1.87491 1.89239 1.91016 Alpha virt. eigenvalues -- 1.93644 1.94416 1.98665 1.99598 2.00266 Alpha virt. eigenvalues -- 2.01990 2.04654 2.07310 2.07970 2.08974 Alpha virt. eigenvalues -- 2.10683 2.15589 2.16538 2.17295 2.21102 Alpha virt. eigenvalues -- 2.23772 2.25309 2.28938 2.30755 2.35493 Alpha virt. eigenvalues -- 2.38455 2.41596 2.42418 2.45803 2.46264 Alpha virt. eigenvalues -- 2.50576 2.53395 2.54290 2.55718 2.59616 Alpha virt. eigenvalues -- 2.60716 2.64225 2.66067 2.68287 2.72333 Alpha virt. eigenvalues -- 2.76135 2.81058 2.85984 2.87421 2.93923 Alpha virt. eigenvalues -- 2.94549 2.98425 3.02068 3.03405 3.06606 Alpha virt. eigenvalues -- 3.13269 3.71807 3.76679 3.84871 3.91209 Alpha virt. eigenvalues -- 3.96506 4.11855 4.21632 4.32338 4.36728 Alpha virt. eigenvalues -- 4.42034 4.56258 4.65197 4.71528 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.098820 2 C 0.093419 3 C 0.344805 4 O -0.503766 5 C 0.073798 6 C 0.124607 7 C 0.586478 8 O -0.559050 9 O -0.653983 10 O -0.645705 11 O -0.651174 12 O -0.451826 13 O -0.626520 14 H 0.129442 15 H 0.149801 16 H 0.114025 17 H 0.155387 18 H 0.159190 19 H 0.412418 20 H 0.413474 21 H 0.414469 22 H 0.411734 23 H 0.410157 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.228262 2 C 0.243220 3 C 0.458831 4 O -0.503766 5 C 0.229184 6 C 0.283797 7 C 0.586478 8 O -0.146632 9 O -0.240509 10 O -0.231236 11 O -0.239440 12 O -0.451826 13 O -0.216363 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 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2460.6151 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3519 Y= -1.3929 Z= -1.9222 Tot= 2.7318 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H10O7\MILO\26-Sep-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\beta_D_glucuronate_3491\\0,1\C,-1.192 2120281,-1.0611481852,-0.160111089\C,0.0694311775,-1.8317142504,0.2070 439212\C,1.283429891,-1.1363593765,-0.4085632064\O,1.3546989008,0.2139 43494,0.0405888067\C,0.2270487396,0.9884592089,-0.3676077405\C,-1.0609 425828,0.4080290228,0.2340756771\C,0.4705342983,2.4018273234,0.1583824 449\O,0.5957675578,3.2945266906,-0.8470526646\O,-2.3431548729,-1.57199 95569,0.4984024915\O,-2.1495351675,1.1719901241,-0.254946448\O,-0.0907 771601,-3.1572422162,-0.2805255156\O,0.5469735231,2.6928926538,1.32775 71239\O,2.4200632828,-1.8125864459,0.0286846388\H,-1.3259861443,-1.116 1751887,-1.2535995385\H,0.2020782309,-1.8213824106,1.2989226117\H,1.20 47874102,-1.1467409706,-1.5114655926\H,0.1432635577,1.014309457,-1.463 0171463\H,-0.9831365733,0.4804054235,1.328437524\H,0.7290171009,4.1649 739898,-0.4246111254\H,-2.3777835978,-2.5218058783,0.2972996407\H,-2.9 542427207,0.7278116798,0.0601422654\H,0.7092747235,-3.648119164,-0.032 1368332\H,3.1967025289,-1.400037344,-0.3825593112\\Version=IA64L-G03Re vC.02\State=1-A\HF=-761.1841789\RMSD=5.230e-09\RMSF=2.561e-05\Dipole=0 .4806894,-0.5449913,-0.7918635\PG=C01 [X(C6H10O7)]\\@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 8 minutes 51.8 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 14:31:44 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-13557.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15368. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------------- beta_D_glucuronate_3491 ----------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.1922120281,-1.0611481852,-0.160111089 C,0,0.0694311775,-1.8317142504,0.2070439212 C,0,1.283429891,-1.1363593765,-0.4085632064 O,0,1.3546989008,0.213943494,0.0405888067 C,0,0.2270487396,0.9884592089,-0.3676077405 C,0,-1.0609425828,0.4080290228,0.2340756771 C,0,0.4705342983,2.4018273234,0.1583824449 O,0,0.5957675578,3.2945266906,-0.8470526646 O,0,-2.3431548729,-1.5719995569,0.4984024915 O,0,-2.1495351675,1.1719901241,-0.254946448 O,0,-0.0907771601,-3.1572422162,-0.2805255156 O,0,0.5469735231,2.6928926538,1.3277571239 O,0,2.4200632828,-1.8125864459,0.0286846388 H,0,-1.3259861443,-1.1161751887,-1.2535995385 H,0,0.2020782309,-1.8213824106,1.2989226117 H,0,1.2047874102,-1.1467409706,-1.5114655926 H,0,0.1432635577,1.014309457,-1.4630171463 H,0,-0.9831365733,0.4804054235,1.328437524 H,0,0.7290171009,4.1649739898,-0.4246111254 H,0,-2.3777835978,-2.5218058783,0.2972996407 H,0,-2.9542427207,0.7278116798,0.0601422654 H,0,0.7092747235,-3.648119164,-0.0321368332 H,0,3.1967025289,-1.400037344,-0.3825593112 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523259 0.000000 3 C 2.489214 1.528491 0.000000 4 O 2.855327 2.421639 1.424828 0.000000 5 C 2.501649 2.882438 2.373283 1.427618 0.000000 6 C 1.526793 2.508969 2.879966 2.431138 1.535527 7 C 3.854655 4.252779 3.674370 2.362723 1.527600 8 O 4.758221 5.259895 4.505320 3.294522 2.384065 9 O 1.421013 2.443954 3.763574 4.131986 3.729862 10 O 2.431536 3.762909 4.139725 3.644839 2.386321 11 O 2.370921 1.421413 2.447204 3.682039 4.158778 12 O 4.396742 4.685735 4.268530 2.907647 2.425223 13 O 3.694433 2.357467 1.392984 2.289534 3.579416 14 H 1.103014 2.143050 2.742908 3.260401 2.761591 15 H 2.156567 1.099955 2.134030 2.656029 3.266980 16 H 2.753015 2.170598 1.105751 2.069495 2.612176 17 H 2.790803 3.300668 2.652778 2.090213 1.098913 18 H 2.153109 2.776926 3.281528 2.682355 2.144583 19 H 5.574355 6.065831 5.330269 4.027224 3.216437 20 H 1.936059 2.544255 3.977711 4.634830 4.421449 21 H 2.520643 3.964260 4.653245 4.339518 3.220485 22 H 3.213168 1.940601 2.603899 3.916298 4.673643 23 H 4.407596 3.211511 1.931532 2.485350 3.811034 6 7 8 9 10 6 C 0.000000 7 C 2.515230 0.000000 8 O 3.499342 1.350369 0.000000 9 O 2.373700 4.880959 5.842139 0.000000 10 O 1.416973 2.923714 3.520290 2.852105 0.000000 11 O 3.730576 5.604549 6.512881 2.862329 4.793891 12 O 3.000356 1.207476 2.257021 5.218235 3.476960 13 O 4.134092 4.645295 5.493412 4.792365 5.465288 14 H 2.146305 4.194940 4.828324 2.076516 2.628924 15 H 2.774779 4.382739 5.561720 2.679783 4.111554 16 H 3.255420 3.989970 4.531800 4.099794 4.266947 17 H 2.167444 2.158992 2.404904 4.088819 2.596387 18 H 1.099509 2.678442 3.891654 2.598264 2.084677 19 H 4.213367 1.874935 0.976673 6.572903 4.156056 20 H 3.212787 5.689849 6.631838 0.971480 3.741818 21 H 1.927978 3.813276 4.473656 2.419635 0.971663 22 H 4.433608 6.057652 6.991230 3.729487 5.608555 23 H 4.666571 4.709436 5.386980 5.612102 5.934127 11 12 13 14 15 11 O 0.000000 12 O 6.100605 0.000000 13 O 2.864966 5.049297 0.000000 14 H 2.576542 4.967935 4.020215 0.000000 15 H 2.089244 4.527523 2.555981 3.057396 0.000000 16 H 2.689947 4.820445 2.071789 2.544061 3.059224 17 H 4.342223 3.281622 3.924326 2.596443 3.958904 18 H 4.076463 2.690044 4.304525 3.055083 2.589176 19 H 7.369374 2.295857 6.228671 5.727198 6.251775 20 H 2.442961 6.067053 4.857415 2.342512 2.854738 21 H 4.838299 4.210333 5.944559 2.788803 4.242090 22 H 0.970948 6.487225 2.509916 3.470590 2.316449 23 H 3.729035 5.167042 0.970818 4.614542 3.460157 16 17 18 19 20 16 H 0.000000 17 H 2.408178 0.000000 18 H 3.936962 3.057131 0.000000 19 H 5.442603 3.368691 4.425008 0.000000 20 H 4.242317 4.685990 3.467212 7.408535 0.000000 21 H 4.825083 3.463617 2.356914 5.061173 3.308861 22 H 2.948023 4.909789 4.664776 7.822969 3.302581 23 H 2.303544 4.039796 4.892303 6.087741 5.726733 21 22 23 21 H 0.000000 22 H 5.707771 0.000000 23 H 6.523638 3.371048 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115467 1.133205 -0.211235 2 6 0 -1.824241 -0.138727 0.236142 3 6 0 -1.082092 -1.353375 -0.320749 4 8 0 0.275114 -1.339487 0.112765 5 6 0 0.993389 -0.203333 -0.368201 6 6 0 0.362553 1.089425 0.169076 7 6 0 2.422220 -0.354118 0.150708 8 8 0 3.308055 -0.495918 -0.858591 9 8 0 -1.669983 2.295533 0.389418 10 8 0 1.071115 2.181620 -0.390267 11 8 0 -3.161140 -0.064963 -0.241011 12 8 0 2.729825 -0.351873 1.318343 13 8 0 -1.701448 -2.492509 0.188346 14 1 0 -1.188997 1.202855 -1.309589 15 1 0 -1.795428 -0.209322 1.333452 16 1 0 -1.108653 -1.337268 -1.426064 17 1 0 1.002876 -0.180071 -1.466827 18 1 0 0.450906 1.076417 1.264952 19 1 0 4.188404 -0.566593 -0.441600 20 1 0 -2.622631 2.276744 0.199987 21 1 0 0.594834 2.982283 -0.114179 22 1 0 -3.612652 -0.870765 0.058255 23 1 0 -1.259128 -3.271970 -0.184856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503502 0.6130125 0.4421892 167 basis functions, 255 primitive gaussians, 167 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.6209421165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -756.260909417 A.U. after 12 cycles Convg = 0.3789D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 167 NOA= 51 NOB= 51 NVA= 116 NVB= 116 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 = 136.7818 Anisotropy = 18.8701 XX= 139.6790 YX= -5.5000 ZX= -7.1498 XY= -4.9353 YY= 141.2084 ZY= 8.9464 XZ= -4.5573 YZ= 3.4451 ZZ= 129.4581 Eigenvalues: 125.8019 135.1816 149.3619 2 C Isotropic = 138.0674 Anisotropy = 21.6579 XX= 149.7266 YX= -1.6855 ZX= 8.2837 XY= -5.7258 YY= 135.9823 ZY= 4.1516 XZ= 7.0915 YZ= 5.0604 ZZ= 128.4932 Eigenvalues: 123.5224 138.1737 152.5060 3 C Isotropic = 114.7912 Anisotropy = 31.0709 XX= 132.6781 YX= 5.2388 ZX= 7.8553 XY= 1.4961 YY= 111.2095 ZY= -7.0192 XZ= 11.6133 YZ= -5.1341 ZZ= 100.4860 Eigenvalues: 94.9513 113.9172 135.5052 4 O Isotropic = 276.3084 Anisotropy = 53.8192 XX= 295.6720 YX= 1.3916 ZX= 19.0098 XY= 3.5150 YY= 276.4002 ZY= -18.0274 XZ= 35.9914 YZ= -26.9159 ZZ= 256.8531 Eigenvalues: 232.3205 284.4169 312.1879 5 C Isotropic = 136.1566 Anisotropy = 32.8442 XX= 137.3482 YX= 11.3114 ZX= -7.3924 XY= 13.6641 YY= 147.8285 ZY= -5.7723 XZ= -11.3283 YZ= -1.0685 ZZ= 123.2932 Eigenvalues: 118.3354 132.0817 158.0528 6 C Isotropic = 139.4530 Anisotropy = 31.1866 XX= 137.5674 YX= 4.4025 ZX= -5.2067 XY= 13.6471 YY= 152.2640 ZY= -9.9044 XZ= -8.3306 YZ= -7.5395 ZZ= 128.5275 Eigenvalues: 124.2978 133.8170 160.2441 7 C Isotropic = 52.8373 Anisotropy = 85.6455 XX= -24.0885 YX= 17.3858 ZX= 28.6007 XY= 15.9875 YY= 107.8246 ZY= -0.2290 XZ= 48.1010 YZ= -7.5580 ZZ= 74.7758 Eigenvalues: -39.1980 87.7756 109.9343 8 O Isotropic = 149.8517 Anisotropy = 175.9209 XX= 141.3265 YX= 0.0045 ZX= -67.1224 XY= 2.8919 YY= 183.7611 ZY= 10.9823 XZ= -198.9074 YZ= 18.0823 ZZ= 124.4675 Eigenvalues: -1.1121 183.5349 267.1323 9 O Isotropic = 319.6413 Anisotropy = 28.3357 XX= 338.1268 YX= -11.0271 ZX= -1.5150 XY= 3.8883 YY= 292.1535 ZY= -3.9718 XZ= 1.6422 YZ= 29.3688 ZZ= 328.6435 Eigenvalues: 287.9356 332.4564 338.5317 10 O Isotropic = 319.6628 Anisotropy = 33.3613 XX= 311.1938 YX= -29.5283 ZX= 6.3674 XY= -9.0122 YY= 328.2922 ZY= -1.3176 XZ= -17.5360 YZ= 5.7101 ZZ= 319.5023 Eigenvalues: 298.0796 319.0050 341.9037 11 O Isotropic = 321.5248 Anisotropy = 43.1052 XX= 312.1528 YX= 15.7206 ZX= -0.6676 XY= 33.5732 YY= 333.1148 ZY= -4.4525 XZ= 21.2674 YZ= -20.5297 ZZ= 319.3067 Eigenvalues: 288.0836 326.2292 350.2616 12 O Isotropic = -58.5663 Anisotropy = 563.2870 XX= -199.8204 YX= 76.9549 ZX= -12.8976 XY= 61.5533 YY= 306.8553 ZY= -17.8824 XZ= 9.7056 YZ= -26.0982 ZZ= -282.7339 Eigenvalues: -283.5658 -209.0916 316.9583 13 O Isotropic = 281.9854 Anisotropy = 40.1555 XX= 285.8629 YX= -28.1532 ZX= 16.1755 XY= -0.6553 YY= 289.9746 ZY= -9.7564 XZ= -6.6465 YZ= -22.5013 ZZ= 270.1186 Eigenvalues: 260.6832 276.5172 308.7557 14 H Isotropic = 28.6015 Anisotropy = 4.0115 XX= 26.6530 YX= -1.0290 ZX= -0.7056 XY= -1.4831 YY= 28.2742 ZY= 1.4153 XZ= -0.4208 YZ= 0.1524 ZZ= 30.8773 Eigenvalues: 25.9656 28.5630 31.2759 15 H Isotropic = 28.6816 Anisotropy = 3.4169 XX= 29.4424 YX= 0.1063 ZX= 0.8484 XY= 0.7165 YY= 25.8471 ZY= -0.5399 XZ= 0.1769 YZ= -0.5253 ZZ= 30.7554 Eigenvalues: 25.7314 29.3539 30.9596 16 H Isotropic = 27.7672 Anisotropy = 3.9053 XX= 26.5509 YX= 1.4998 ZX= 0.8017 XY= 1.7384 YY= 26.7611 ZY= 0.9290 XZ= -0.0359 YZ= 0.7486 ZZ= 29.9895 Eigenvalues: 25.0152 27.9156 30.3707 17 H Isotropic = 28.3534 Anisotropy = 6.4803 XX= 29.4226 YX= 0.4771 ZX= -3.1540 XY= -0.5571 YY= 25.7924 ZY= -0.2782 XZ= -2.8982 YZ= 0.7685 ZZ= 29.8452 Eigenvalues: 25.7635 26.6231 32.6736 18 H Isotropic = 27.8583 Anisotropy = 4.1625 XX= 26.9650 YX= 1.5706 ZX= 0.7379 XY= -0.3855 YY= 26.5321 ZY= -0.9843 XZ= 1.7515 YZ= -0.8784 ZZ= 30.0779 Eigenvalues: 25.6142 27.3275 30.6334 19 H Isotropic = 26.4443 Anisotropy = 13.8150 XX= 35.4880 YX= -1.4217 ZX= 0.9735 XY= -0.8765 YY= 24.8497 ZY= -0.2554 XZ= -2.6991 YZ= 0.1521 ZZ= 18.9953 Eigenvalues: 18.9481 24.7305 35.6544 20 H Isotropic = 30.7753 Anisotropy = 19.3355 XX= 42.4611 YX= -3.7607 ZX= 2.7192 XY= -3.7288 YY= 29.0682 ZY= 2.4764 XZ= 2.9362 YZ= 1.2525 ZZ= 20.7966 Eigenvalues: 19.8138 28.8465 43.6656 21 H Isotropic = 31.0282 Anisotropy = 19.3934 XX= 29.2645 YX= -3.4714 ZX= -4.0762 XY= -3.8056 YY= 42.2064 ZY= 3.0084 XZ= -3.1287 YZ= 3.7473 ZZ= 21.6135 Eigenvalues: 20.0241 29.1033 43.9571 22 H Isotropic = 31.3197 Anisotropy = 19.7826 XX= 35.9018 YX= 7.5961 ZX= -1.8017 XY= 7.7411 YY= 35.5681 ZY= -4.9813 XZ= -2.7077 YZ= -4.4389 ZZ= 22.4893 Eigenvalues: 20.9656 28.4854 44.5081 23 H Isotropic = 30.7147 Anisotropy = 18.6279 XX= 26.6649 YX= -3.0741 ZX= -3.3436 XY= -2.6873 YY= 41.3866 ZY= 4.0933 XZ= -1.6746 YZ= 4.6599 ZZ= 24.0927 Eigenvalues: 22.2354 26.7755 43.1333 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16798 -19.14265 -19.13704 -19.12232 -19.11593 Alpha occ. eigenvalues -- -19.11386 -19.10916 -10.31364 -10.28861 -10.24991 Alpha occ. eigenvalues -- -10.23362 -10.23336 -10.23236 -1.15258 -1.12306 Alpha occ. eigenvalues -- -1.07394 -1.06654 -1.05932 -1.05000 -1.04015 Alpha occ. eigenvalues -- -0.81874 -0.80356 -0.70822 -0.66870 -0.63434 Alpha occ. eigenvalues -- -0.60522 -0.58316 -0.54991 -0.54150 -0.52656 Alpha occ. eigenvalues -- -0.51860 -0.49840 -0.48211 -0.47530 -0.46198 Alpha occ. eigenvalues -- -0.44330 -0.42833 -0.42244 -0.40505 -0.38066 Alpha occ. eigenvalues -- -0.37087 -0.35739 -0.34544 -0.33363 -0.32210 Alpha occ. eigenvalues -- -0.31248 -0.29856 -0.28380 -0.27867 -0.27090 Alpha occ. eigenvalues -- -0.26367 Alpha virt. eigenvalues -- 0.00865 0.08669 0.10232 0.11623 0.12684 Alpha virt. eigenvalues -- 0.14248 0.14921 0.16998 0.17712 0.19455 Alpha virt. eigenvalues -- 0.20303 0.20577 0.21807 0.22172 0.23704 Alpha virt. eigenvalues -- 0.25373 0.26762 0.28644 0.29416 0.31409 Alpha virt. eigenvalues -- 0.33296 0.36650 0.40025 0.45166 0.68120 Alpha virt. eigenvalues -- 0.71020 0.72636 0.73606 0.75681 0.76392 Alpha virt. eigenvalues -- 0.77813 0.78842 0.80497 0.81515 0.83031 Alpha virt. eigenvalues -- 0.83160 0.87349 0.88620 0.93078 0.94202 Alpha virt. eigenvalues -- 0.97651 0.98480 0.99032 1.01777 1.03342 Alpha virt. eigenvalues -- 1.04432 1.05690 1.09303 1.11525 1.13502 Alpha virt. eigenvalues -- 1.24499 1.28393 1.37063 1.43223 1.47725 Alpha virt. eigenvalues -- 1.51103 1.54447 1.56876 1.56967 1.58948 Alpha virt. eigenvalues -- 1.60732 1.61806 1.62373 1.63611 1.65371 Alpha virt. eigenvalues -- 1.66386 1.68074 1.68353 1.71091 1.73351 Alpha virt. eigenvalues -- 1.75810 1.78172 1.78899 1.86319 1.91463 Alpha virt. eigenvalues -- 1.97389 2.01387 2.04122 2.07257 2.08536 Alpha virt. eigenvalues -- 2.09816 2.12641 2.13373 2.13834 2.15517 Alpha virt. eigenvalues -- 2.15863 2.21392 2.23479 2.25549 2.26776 Alpha virt. eigenvalues -- 2.29601 2.35636 2.41075 2.47324 2.49967 Alpha virt. eigenvalues -- 2.52799 2.53400 2.60148 2.61086 2.64712 Alpha virt. eigenvalues -- 2.65915 2.67890 2.68783 2.77363 2.80078 Alpha virt. eigenvalues -- 2.82184 2.82416 2.83070 2.97330 3.15224 Alpha virt. eigenvalues -- 3.18069 3.28829 3.32817 3.35996 3.52623 Alpha virt. eigenvalues -- 3.57886 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.054603 2 C 0.020488 3 C 0.355355 4 O -0.523952 5 C -0.005934 6 C 0.088111 7 C 0.690771 8 O -0.466366 9 O -0.491289 10 O -0.487254 11 O -0.490482 12 O -0.484197 13 O -0.496060 14 H 0.161267 15 H 0.184957 16 H 0.136294 17 H 0.187902 18 H 0.187373 19 H 0.285259 20 H 0.273163 21 H 0.273169 22 H 0.271879 23 H 0.274944 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.215869 2 C 0.205445 3 C 0.491650 4 O -0.523952 5 C 0.181968 6 C 0.275484 7 C 0.690771 8 O -0.181107 9 O -0.218125 10 O -0.214086 11 O -0.218603 12 O -0.484197 13 O -0.221117 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 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2459.6792 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3959 Y= -1.3521 Z= -1.8938 Tot= 2.7134 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H10O7\MILO\26-Sep-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\beta_D_glucuronate_349 1\\0,1\C,0,-1.1922120281,-1.0611481852,-0.160111089\C,0,0.0694311775,- 1.8317142504,0.2070439212\C,0,1.283429891,-1.1363593765,-0.4085632064\ O,0,1.3546989008,0.213943494,0.0405888067\C,0,0.2270487396,0.988459208 9,-0.3676077405\C,0,-1.0609425828,0.4080290228,0.2340756771\C,0,0.4705 342983,2.4018273234,0.1583824449\O,0,0.5957675578,3.2945266906,-0.8470 526646\O,0,-2.3431548729,-1.5719995569,0.4984024915\O,0,-2.1495351675, 1.1719901241,-0.254946448\O,0,-0.0907771601,-3.1572422162,-0.280525515 6\O,0,0.5469735231,2.6928926538,1.3277571239\O,0,2.4200632828,-1.81258 64459,0.0286846388\H,0,-1.3259861443,-1.1161751887,-1.2535995385\H,0,0 .2020782309,-1.8213824106,1.2989226117\H,0,1.2047874102,-1.1467409706, -1.5114655926\H,0,0.1432635577,1.014309457,-1.4630171463\H,0,-0.983136 5733,0.4804054235,1.328437524\H,0,0.7290171009,4.1649739898,-0.4246111 254\H,0,-2.3777835978,-2.5218058783,0.2972996407\H,0,-2.9542427207,0.7 278116798,0.0601422654\H,0,0.7092747235,-3.648119164,-0.0321368332\H,0 ,3.1967025289,-1.400037344,-0.3825593112\\Version=IA64L-G03RevC.02\Sta te=1-A\HF=-756.2609094\RMSD=3.789e-09\Dipole=0.4645033,-0.5617223,-0.7 799825\PG=C01 [X(C6H10O7)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 1 minutes 19.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 14:33:05 2006.