Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-27205.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 27206. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------------- diethyl_oxalacetate_209052 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.6412 1.9099 1.4834 C 2.1138 1.7986 1.6342 O 1.4904 1.6445 0.4545 C 0.2737 1.6393 0.1819 O -0.5397 2.099 0.9784 C -0.1573 1.0495 -1.0776 C -1.6062 0.9516 -1.261 O -2.1774 2.0119 -1.4976 C -2.3443 -0.183 -1.1084 O -3.5707 -0.1201 -1.1144 O -1.784 -1.2821 -0.9347 C -2.2191 -2.4578 -0.4608 C -1.1529 -3.5563 -0.6308 H 4.103 1.9652 2.4716 H 4.0472 1.0425 0.9603 H 3.9041 2.8138 0.9309 H 1.8882 0.9295 2.2594 H 1.7625 2.6945 2.1549 H 0.2729 1.6112 -1.9119 H 0.305 0.0598 -1.1325 H -2.4372 -2.3414 0.6045 H -3.1325 -2.7811 -0.9682 H -1.5051 -4.4868 -0.1809 H -0.2171 -3.2721 -0.1458 H -0.9584 -3.74 -1.6894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5389 estimate D2E/DX2 ! ! R2 R(1,14) 1.0922 estimate D2E/DX2 ! ! R3 R(1,15) 1.0913 estimate D2E/DX2 ! ! R4 R(1,16) 1.0915 estimate D2E/DX2 ! ! R5 R(2,3) 1.3432 estimate D2E/DX2 ! ! R6 R(2,17) 1.0941 estimate D2E/DX2 ! ! R7 R(2,18) 1.0942 estimate D2E/DX2 ! ! R8 R(3,4) 1.2469 estimate D2E/DX2 ! ! R9 R(4,5) 1.2277 estimate D2E/DX2 ! ! R10 R(4,6) 1.456 estimate D2E/DX2 ! ! R11 R(6,7) 1.4637 estimate D2E/DX2 ! ! R12 R(6,19) 1.0939 estimate D2E/DX2 ! ! R13 R(6,20) 1.0937 estimate D2E/DX2 ! ! R14 R(7,8) 1.2274 estimate D2E/DX2 ! ! R15 R(7,9) 1.3621 estimate D2E/DX2 ! ! R16 R(9,10) 1.228 estimate D2E/DX2 ! ! R17 R(9,11) 1.2458 estimate D2E/DX2 ! ! R18 R(11,12) 1.3402 estimate D2E/DX2 ! ! R19 R(12,13) 1.5403 estimate D2E/DX2 ! ! R20 R(12,21) 1.0936 estimate D2E/DX2 ! ! R21 R(12,22) 1.0937 estimate D2E/DX2 ! ! R22 R(13,23) 1.0919 estimate D2E/DX2 ! ! R23 R(13,24) 1.0917 estimate D2E/DX2 ! ! R24 R(13,25) 1.0919 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.5527 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.0241 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.3994 estimate D2E/DX2 ! ! A4 A(14,1,15) 108.4606 estimate D2E/DX2 ! ! A5 A(14,1,16) 108.3135 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.0254 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.5137 estimate D2E/DX2 ! ! A8 A(1,2,17) 108.5483 estimate D2E/DX2 ! ! A9 A(1,2,18) 107.8239 estimate D2E/DX2 ! ! A10 A(3,2,17) 108.3635 estimate D2E/DX2 ! ! A11 A(3,2,18) 111.2785 estimate D2E/DX2 ! ! A12 A(17,2,18) 108.1961 estimate D2E/DX2 ! ! A13 A(2,3,4) 130.1955 estimate D2E/DX2 ! ! A14 A(3,4,5) 120.2044 estimate D2E/DX2 ! ! A15 A(3,4,6) 118.6632 estimate D2E/DX2 ! ! A16 A(5,4,6) 121.1145 estimate D2E/DX2 ! ! A17 A(4,6,7) 115.3719 estimate D2E/DX2 ! ! A18 A(4,6,19) 109.5926 estimate D2E/DX2 ! ! A19 A(4,6,20) 106.55 estimate D2E/DX2 ! ! A20 A(7,6,19) 109.1514 estimate D2E/DX2 ! ! A21 A(7,6,20) 110.5844 estimate D2E/DX2 ! ! A22 A(19,6,20) 105.0778 estimate D2E/DX2 ! ! A23 A(6,7,8) 115.2795 estimate D2E/DX2 ! ! A24 A(6,7,9) 125.3137 estimate D2E/DX2 ! ! A25 A(8,7,9) 119.274 estimate D2E/DX2 ! ! A26 A(7,9,10) 119.864 estimate D2E/DX2 ! ! A27 A(7,9,11) 120.4489 estimate D2E/DX2 ! ! A28 A(10,9,11) 119.6703 estimate D2E/DX2 ! ! A29 A(9,11,12) 132.6264 estimate D2E/DX2 ! ! A30 A(11,12,13) 111.2164 estimate D2E/DX2 ! ! A31 A(11,12,21) 108.4104 estimate D2E/DX2 ! ! A32 A(11,12,22) 111.493 estimate D2E/DX2 ! ! A33 A(13,12,21) 108.7522 estimate D2E/DX2 ! ! A34 A(13,12,22) 108.4254 estimate D2E/DX2 ! ! A35 A(21,12,22) 108.4705 estimate D2E/DX2 ! ! A36 A(12,13,23) 109.8165 estimate D2E/DX2 ! ! A37 A(12,13,24) 111.0195 estimate D2E/DX2 ! ! A38 A(12,13,25) 110.5059 estimate D2E/DX2 ! ! A39 A(23,13,24) 108.3788 estimate D2E/DX2 ! ! A40 A(23,13,25) 108.2736 estimate D2E/DX2 ! ! A41 A(24,13,25) 108.7739 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -176.1908 estimate D2E/DX2 ! ! D2 D(14,1,2,17) -56.2704 estimate D2E/DX2 ! ! D3 D(14,1,2,18) 60.7218 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -56.4222 estimate D2E/DX2 ! ! D5 D(15,1,2,17) 63.4982 estimate D2E/DX2 ! ! D6 D(15,1,2,18) -179.5096 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 64.611 estimate D2E/DX2 ! ! D8 D(16,1,2,17) -175.4685 estimate D2E/DX2 ! ! D9 D(16,1,2,18) -58.4763 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -172.9431 estimate D2E/DX2 ! ! D11 D(17,2,3,4) 67.0295 estimate D2E/DX2 ! ! D12 D(18,2,3,4) -51.8111 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 17.394 estimate D2E/DX2 ! ! D14 D(2,3,4,6) -161.0875 estimate D2E/DX2 ! ! D15 D(3,4,6,7) 173.711 estimate D2E/DX2 ! ! D16 D(3,4,6,19) -62.6335 estimate D2E/DX2 ! ! D17 D(3,4,6,20) 50.5591 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -4.7561 estimate D2E/DX2 ! ! D19 D(5,4,6,19) 118.8994 estimate D2E/DX2 ! ! D20 D(5,4,6,20) -127.908 estimate D2E/DX2 ! ! D21 D(4,6,7,8) 73.766 estimate D2E/DX2 ! ! D22 D(4,6,7,9) -101.994 estimate D2E/DX2 ! ! D23 D(19,6,7,8) -50.1216 estimate D2E/DX2 ! ! D24 D(19,6,7,9) 134.1185 estimate D2E/DX2 ! ! D25 D(20,6,7,8) -165.2456 estimate D2E/DX2 ! ! D26 D(20,6,7,9) 18.9945 estimate D2E/DX2 ! ! D27 D(6,7,9,10) 170.4817 estimate D2E/DX2 ! ! D28 D(6,7,9,11) -8.019 estimate D2E/DX2 ! ! D29 D(8,7,9,10) -5.1227 estimate D2E/DX2 ! ! D30 D(8,7,9,11) 176.3766 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 161.9401 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -16.5635 estimate D2E/DX2 ! ! D33 D(9,11,12,13) 172.4957 estimate D2E/DX2 ! ! D34 D(9,11,12,21) -67.9882 estimate D2E/DX2 ! ! D35 D(9,11,12,22) 51.3477 estimate D2E/DX2 ! ! D36 D(11,12,13,23) 176.4058 estimate D2E/DX2 ! ! D37 D(11,12,13,24) 56.571 estimate D2E/DX2 ! ! D38 D(11,12,13,25) -64.2137 estimate D2E/DX2 ! ! D39 D(21,12,13,23) 57.0935 estimate D2E/DX2 ! ! D40 D(21,12,13,24) -62.7413 estimate D2E/DX2 ! ! D41 D(21,12,13,25) 176.474 estimate D2E/DX2 ! ! D42 D(22,12,13,23) -60.6657 estimate D2E/DX2 ! ! D43 D(22,12,13,24) 179.4995 estimate D2E/DX2 ! ! D44 D(22,12,13,25) 58.7148 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 119 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538856 0.000000 3 O 2.398961 1.343155 0.000000 4 C 3.620384 2.349579 1.246875 0.000000 5 O 4.215532 2.749796 2.145308 1.227744 0.000000 6 C 4.661289 3.615647 2.327288 1.456010 2.339832 7 C 5.998773 4.789362 3.607213 2.467573 2.732922 8 O 6.538568 5.316772 4.171143 2.994569 2.969886 9 C 6.850100 5.596718 4.526294 3.440868 3.580341 10 O 7.929752 6.599224 5.584800 4.422137 4.300137 11 O 6.743061 5.593103 4.606144 3.743728 4.079224 12 C 7.563057 6.424950 5.605982 4.838734 5.065186 13 C 7.571828 6.669071 5.934074 5.448847 5.911680 14 H 1.092180 2.164697 3.316206 4.473531 4.878751 15 H 1.091262 2.182628 2.674970 3.898895 4.707034 16 H 1.091516 2.174957 2.723998 3.888477 4.501172 17 H 2.153223 1.094123 1.981700 2.725148 2.983855 18 H 2.143834 1.094156 2.016903 2.687508 2.653092 19 H 4.791944 3.999857 2.661440 2.093989 3.041727 20 H 4.625585 3.734945 2.536733 2.055103 3.054137 21 H 7.469469 6.237907 5.597851 4.834619 4.843290 22 H 8.596443 7.434366 6.556006 5.697795 5.858945 23 H 8.376877 7.476448 6.853437 6.389433 6.756385 24 H 6.662874 5.857772 5.239167 4.946728 5.496964 25 H 7.946342 7.152679 6.291722 5.827238 6.433225 6 7 8 9 10 6 C 0.000000 7 C 1.463739 0.000000 8 O 2.276712 1.227390 0.000000 9 C 2.510572 1.362129 2.235379 0.000000 10 O 3.608409 2.242608 2.575568 1.228027 0.000000 11 O 2.846565 2.264398 3.364826 1.245845 2.138886 12 C 4.114926 3.555274 4.588563 2.368497 2.778283 13 C 4.733312 4.574254 5.727634 3.609250 4.229314 14 H 5.620096 6.895988 7.429681 7.681070 8.723161 15 H 4.672355 6.074814 6.762149 6.828810 7.980502 16 H 4.862283 6.215756 6.597371 7.223715 8.286354 17 H 3.915870 4.960296 5.640544 5.522118 6.502598 18 H 4.103744 5.104333 5.415673 5.982887 6.859542 19 H 1.093908 2.095175 2.517176 3.273301 4.290299 20 H 1.093728 2.112938 3.179041 2.660512 3.879915 21 H 4.418779 3.874855 4.841233 2.757054 3.028797 22 H 4.851523 4.043312 4.915824 2.718647 2.700799 23 H 5.768124 5.545542 6.664742 4.481875 4.919979 24 H 4.421318 4.583984 5.795757 3.872224 4.703182 25 H 4.894422 4.755448 5.882780 3.861415 4.500935 11 12 13 14 15 11 O 0.000000 12 C 1.340210 0.000000 13 C 2.379628 1.540255 0.000000 14 H 7.536883 8.254141 8.230209 0.000000 15 H 6.557262 7.316976 7.121910 1.771586 0.000000 16 H 7.253368 8.198791 8.281928 1.770152 1.777314 17 H 5.345886 5.978562 6.141982 2.454189 2.522243 18 H 6.159273 7.017209 7.438560 2.471865 3.062030 19 H 3.681975 4.987235 5.511550 5.831814 4.776850 20 H 2.490731 3.627750 3.931075 5.571794 4.398815 21 H 1.979374 1.093609 2.156705 8.050285 7.322897 22 H 2.016575 1.093745 2.152578 9.311930 8.359852 23 H 3.303952 2.169097 1.091918 8.950690 7.918556 24 H 2.652855 2.184105 1.091658 7.276219 6.166319 25 H 2.700455 2.177811 1.091884 8.687980 7.412776 16 17 18 19 20 16 H 0.000000 17 H 3.062573 0.000000 18 H 2.469587 1.772553 0.000000 19 H 4.765855 4.524782 4.464449 0.000000 20 H 4.979524 3.842901 4.457909 1.736472 0.000000 21 H 8.178919 5.669794 6.738064 5.412944 4.037647 22 H 9.188211 7.028043 7.981038 5.637341 4.462523 23 H 9.153923 6.841480 8.228259 6.583559 4.985336 24 H 7.428442 5.279272 6.694203 5.215921 3.513933 25 H 8.571008 6.745397 7.974003 5.495539 4.042870 21 22 23 24 25 21 H 0.000000 22 H 1.774870 0.000000 23 H 2.467469 2.485495 0.000000 24 H 2.521507 3.068710 1.770783 0.000000 25 H 3.066742 2.483210 1.769792 1.775150 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.583251 1.270802 -0.259378 2 6 0 -3.431067 0.637517 0.540310 3 8 0 -2.469486 0.136360 -0.252325 4 6 0 -1.463084 -0.541878 0.033762 5 8 0 -1.391862 -1.114625 1.117387 6 6 0 -0.370435 -0.609395 -0.926199 7 6 0 0.831179 -1.303804 -0.460955 8 8 0 0.738288 -2.525957 -0.396160 9 6 0 1.973579 -0.698945 -0.031463 10 8 0 2.856305 -1.366756 0.500394 11 8 0 2.118400 0.532850 -0.149086 12 6 0 2.946505 1.409313 0.435909 13 6 0 2.831963 2.802109 -0.211690 14 1 0 -5.301744 1.721072 0.429012 15 1 0 -4.213397 2.048147 -0.930046 16 1 0 -5.101274 0.510736 -0.847051 17 1 0 -2.985823 1.407082 1.177988 18 1 0 -3.857130 -0.136521 1.185686 19 1 0 -0.721761 -1.079401 -1.849400 20 1 0 -0.135329 0.422093 -1.203685 21 1 0 2.674663 1.489290 1.492169 22 1 0 3.988045 1.082013 0.369977 23 1 0 3.467317 3.511875 0.322018 24 1 0 1.803625 3.166819 -0.176718 25 1 0 3.157304 2.767492 -1.253403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1550990 0.4133552 0.3287549 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 825.1495364548 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.122241104 A.U. after 15 cycles Convg = 0.8901D-08 -V/T = 2.0070 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21530 -19.20732 -19.15658 -19.13004 -19.12113 Alpha occ. eigenvalues -- -10.32259 -10.31681 -10.28342 -10.26438 -10.25865 Alpha occ. eigenvalues -- -10.21195 -10.20071 -10.19642 -1.17146 -1.16200 Alpha occ. eigenvalues -- -1.06230 -1.01410 -1.00827 -0.83883 -0.82080 Alpha occ. eigenvalues -- -0.78193 -0.72898 -0.69036 -0.65888 -0.58876 Alpha occ. eigenvalues -- -0.58638 -0.54976 -0.53397 -0.52574 -0.51168 Alpha occ. eigenvalues -- -0.48943 -0.47800 -0.46587 -0.44726 -0.43208 Alpha occ. eigenvalues -- -0.42671 -0.41550 -0.41095 -0.40818 -0.40545 Alpha occ. eigenvalues -- -0.38924 -0.36603 -0.35839 -0.34565 -0.33476 Alpha occ. eigenvalues -- -0.30397 -0.30104 -0.27165 -0.26639 -0.26417 Alpha virt. eigenvalues -- -0.09410 0.00775 0.07473 0.08259 0.09163 Alpha virt. eigenvalues -- 0.11626 0.12972 0.13515 0.13533 0.14622 Alpha virt. eigenvalues -- 0.14753 0.14957 0.15778 0.17097 0.17257 Alpha virt. eigenvalues -- 0.18443 0.19325 0.20707 0.21089 0.24248 Alpha virt. eigenvalues -- 0.27250 0.29275 0.32695 0.33079 0.37953 Alpha virt. eigenvalues -- 0.40729 0.43635 0.47928 0.50196 0.51366 Alpha virt. eigenvalues -- 0.51606 0.52209 0.52544 0.53096 0.54089 Alpha virt. eigenvalues -- 0.56097 0.57426 0.60323 0.61074 0.62098 Alpha virt. eigenvalues -- 0.63138 0.64022 0.64706 0.66854 0.67018 Alpha virt. eigenvalues -- 0.69073 0.70784 0.74199 0.75402 0.76372 Alpha virt. eigenvalues -- 0.76903 0.80511 0.82388 0.83321 0.84292 Alpha virt. eigenvalues -- 0.85567 0.86900 0.87549 0.87754 0.88406 Alpha virt. eigenvalues -- 0.89228 0.89651 0.90830 0.91289 0.92905 Alpha virt. eigenvalues -- 0.93505 0.95337 0.96254 0.97519 0.99285 Alpha virt. eigenvalues -- 1.00940 1.02722 1.04080 1.08088 1.10368 Alpha virt. eigenvalues -- 1.12441 1.14429 1.16454 1.18610 1.20919 Alpha virt. eigenvalues -- 1.23456 1.28721 1.30622 1.33105 1.35931 Alpha virt. eigenvalues -- 1.38025 1.39750 1.41052 1.45775 1.49828 Alpha virt. eigenvalues -- 1.52094 1.53478 1.55347 1.60333 1.60439 Alpha virt. eigenvalues -- 1.63997 1.66542 1.69389 1.71297 1.73786 Alpha virt. eigenvalues -- 1.76948 1.79194 1.80528 1.82908 1.84016 Alpha virt. eigenvalues -- 1.84721 1.87431 1.88716 1.89972 1.90757 Alpha virt. eigenvalues -- 1.92389 1.95062 1.96066 1.98855 1.99500 Alpha virt. eigenvalues -- 2.02370 2.05458 2.06364 2.08427 2.11187 Alpha virt. eigenvalues -- 2.12304 2.13874 2.14742 2.17171 2.17758 Alpha virt. eigenvalues -- 2.19058 2.20474 2.23106 2.26581 2.27871 Alpha virt. eigenvalues -- 2.29356 2.30463 2.33741 2.36547 2.38352 Alpha virt. eigenvalues -- 2.41661 2.45906 2.50215 2.55216 2.58125 Alpha virt. eigenvalues -- 2.61860 2.65400 2.66877 2.69315 2.74144 Alpha virt. eigenvalues -- 2.79564 2.86021 2.90952 2.93570 2.96720 Alpha virt. eigenvalues -- 2.97254 3.07112 3.10412 3.33432 3.38370 Alpha virt. eigenvalues -- 3.40069 3.85598 4.01159 4.08750 4.12457 Alpha virt. eigenvalues -- 4.14429 4.24240 4.31324 4.32115 4.42034 Alpha virt. eigenvalues -- 4.44530 4.54982 4.58058 4.83007 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.464139 2 C -0.044883 3 O -0.361081 4 C 0.606462 5 O -0.489230 6 C -0.479278 7 C 0.449595 8 O -0.393144 9 C 0.531304 10 O -0.458535 11 O -0.377336 12 C -0.052409 13 C -0.465358 14 H 0.159393 15 H 0.157924 16 H 0.164273 17 H 0.146622 18 H 0.164545 19 H 0.214528 20 H 0.180879 21 H 0.160326 22 H 0.166141 23 H 0.161900 24 H 0.157674 25 H 0.163825 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017451 2 C 0.266285 3 O -0.361081 4 C 0.606462 5 O -0.489230 6 C -0.083871 7 C 0.449595 8 O -0.393144 9 C 0.531304 10 O -0.458535 11 O -0.377336 12 C 0.274058 13 C 0.018041 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 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3383.0460 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0270 Y= 6.5325 Z= -2.2041 Tot= 7.1861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.131195410 RMS 0.022884840 Step number 1 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00233 0.00252 0.01246 0.01348 0.01818 Eigenvalues --- 0.01934 0.02444 0.02483 0.02590 0.02972 Eigenvalues --- 0.03717 0.03731 0.04976 0.05009 0.05101 Eigenvalues --- 0.05465 0.05481 0.05607 0.05659 0.05987 Eigenvalues --- 0.06023 0.06741 0.10702 0.11692 0.11790 Eigenvalues --- 0.13672 0.13979 0.14061 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21971 Eigenvalues --- 0.22080 0.22096 0.24958 0.24996 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28496 0.28620 0.34337 0.34340 0.34365 Eigenvalues --- 0.34383 0.34385 0.34399 0.34562 0.34592 Eigenvalues --- 0.34596 0.34622 0.34638 0.34667 0.36500 Eigenvalues --- 0.37468 0.52519 0.56504 0.57158 0.84402 Eigenvalues --- 0.84791 0.91914 0.92033 0.921831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=7.817D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.852D-01. Angle between NR and scaled steps= 42.20 degrees. Angle between quadratic step and forces= 16.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05742358 RMS(Int)= 0.00123515 Iteration 2 RMS(Cart)= 0.00289280 RMS(Int)= 0.00003262 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00003253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90802 -0.00712 0.00000 -0.01247 -0.01247 2.89555 R2 2.06392 0.00120 0.00000 0.00190 0.00190 2.06582 R3 2.06219 0.00262 0.00000 0.00414 0.00414 2.06633 R4 2.06267 0.00234 0.00000 0.00370 0.00370 2.06637 R5 2.53820 0.06147 0.00000 0.07230 0.07230 2.61050 R6 2.06759 0.00388 0.00000 0.00617 0.00617 2.07376 R7 2.06765 0.00253 0.00000 0.00403 0.00403 2.07168 R8 2.35625 0.09786 0.00000 0.08666 0.08666 2.44292 R9 2.32010 0.00321 0.00000 0.00266 0.00266 2.32276 R10 2.75146 0.04055 0.00000 0.06145 0.06145 2.81291 R11 2.76607 0.03827 0.00000 0.05886 0.05886 2.82493 R12 2.06719 0.00245 0.00000 0.00390 0.00390 2.07109 R13 2.06685 0.00510 0.00000 0.00810 0.00810 2.07495 R14 2.31943 -0.00306 0.00000 -0.00253 -0.00253 2.31690 R15 2.57405 0.13120 0.00000 0.16189 0.16189 2.73595 R16 2.32063 0.00747 0.00000 0.00621 0.00621 2.32684 R17 2.35430 0.10621 0.00000 0.09374 0.09374 2.44804 R18 2.53263 0.06341 0.00000 0.07401 0.07401 2.60664 R19 2.91066 -0.00755 0.00000 -0.01323 -0.01323 2.89743 R20 2.06662 0.00406 0.00000 0.00646 0.00646 2.07308 R21 2.06688 0.00286 0.00000 0.00454 0.00454 2.07142 R22 2.06343 0.00141 0.00000 0.00223 0.00223 2.06566 R23 2.06293 0.00232 0.00000 0.00368 0.00368 2.06661 R24 2.06336 0.00212 0.00000 0.00336 0.00336 2.06672 A1 1.91205 -0.00277 0.00000 -0.00625 -0.00624 1.90581 A2 1.93774 0.00104 0.00000 0.00233 0.00233 1.94007 A3 1.92683 0.00191 0.00000 0.00434 0.00434 1.93117 A4 1.89299 0.00075 0.00000 0.00160 0.00161 1.89460 A5 1.89043 0.00051 0.00000 0.00118 0.00119 1.89161 A6 1.90285 -0.00147 0.00000 -0.00325 -0.00326 1.89959 A7 1.96373 -0.01456 0.00000 -0.02864 -0.02857 1.93517 A8 1.89453 0.00473 0.00000 0.01011 0.01011 1.90463 A9 1.88188 0.00806 0.00000 0.01732 0.01727 1.89916 A10 1.89130 0.00516 0.00000 0.01044 0.01051 1.90181 A11 1.94218 0.00139 0.00000 0.00086 0.00096 1.94314 A12 1.88838 -0.00449 0.00000 -0.00950 -0.00961 1.87876 A13 2.27234 -0.03402 0.00000 -0.06356 -0.06356 2.20878 A14 2.09796 0.02356 0.00000 0.04403 0.04403 2.14199 A15 2.07106 -0.03117 0.00000 -0.05823 -0.05823 2.01283 A16 2.11385 0.00761 0.00000 0.01423 0.01423 2.12807 A17 2.01362 -0.00908 0.00000 -0.01815 -0.01815 1.99547 A18 1.91275 0.00359 0.00000 0.00653 0.00646 1.91921 A19 1.85965 0.00211 0.00000 0.00453 0.00459 1.86423 A20 1.90505 -0.00040 0.00000 -0.00284 -0.00287 1.90219 A21 1.93006 0.00582 0.00000 0.01350 0.01353 1.94359 A22 1.83395 -0.00127 0.00000 -0.00193 -0.00195 1.83201 A23 2.01201 0.02016 0.00000 0.03777 0.03776 2.04977 A24 2.18714 -0.02153 0.00000 -0.04014 -0.04015 2.14699 A25 2.08172 0.00153 0.00000 0.00294 0.00293 2.08465 A26 2.09202 0.00906 0.00000 0.01694 0.01694 2.10897 A27 2.10223 -0.03272 0.00000 -0.06113 -0.06113 2.04110 A28 2.08864 0.02366 0.00000 0.04422 0.04422 2.13286 A29 2.31477 -0.04013 0.00000 -0.07499 -0.07499 2.23978 A30 1.94109 -0.00888 0.00000 -0.01727 -0.01722 1.92387 A31 1.89212 0.00332 0.00000 0.00696 0.00701 1.89913 A32 1.94592 -0.00021 0.00000 -0.00224 -0.00219 1.94373 A33 1.89808 0.00380 0.00000 0.00858 0.00857 1.90666 A34 1.89238 0.00622 0.00000 0.01359 0.01355 1.90593 A35 1.89317 -0.00411 0.00000 -0.00932 -0.00938 1.88378 A36 1.91666 -0.00239 0.00000 -0.00542 -0.00542 1.91124 A37 1.93766 0.00030 0.00000 0.00066 0.00066 1.93832 A38 1.92869 0.00125 0.00000 0.00286 0.00286 1.93155 A39 1.89157 0.00090 0.00000 0.00192 0.00192 1.89349 A40 1.88973 0.00064 0.00000 0.00146 0.00147 1.89120 A41 1.89846 -0.00068 0.00000 -0.00144 -0.00145 1.89702 D1 -3.07511 -0.00089 0.00000 -0.00260 -0.00262 -3.07773 D2 -0.98210 -0.00038 0.00000 -0.00067 -0.00072 -0.98283 D3 1.05980 0.00119 0.00000 0.00284 0.00291 1.06271 D4 -0.98475 -0.00109 0.00000 -0.00318 -0.00320 -0.98795 D5 1.10825 -0.00057 0.00000 -0.00125 -0.00130 1.10695 D6 -3.13303 0.00099 0.00000 0.00226 0.00233 -3.13070 D7 1.12768 -0.00097 0.00000 -0.00281 -0.00283 1.12485 D8 -3.06250 -0.00045 0.00000 -0.00089 -0.00093 -3.06343 D9 -1.02060 0.00112 0.00000 0.00263 0.00270 -1.01790 D10 -3.01843 -0.00033 0.00000 -0.00048 -0.00054 -3.01897 D11 1.16988 -0.00062 0.00000 -0.00227 -0.00225 1.16763 D12 -0.90427 0.00082 0.00000 0.00232 0.00237 -0.90191 D13 0.30358 -0.00569 0.00000 -0.01749 -0.01749 0.28609 D14 -2.81151 -0.00590 0.00000 -0.01844 -0.01844 -2.82994 D15 3.03183 0.00389 0.00000 0.01158 0.01159 3.04341 D16 -1.09316 -0.00050 0.00000 -0.00043 -0.00044 -1.09360 D17 0.88242 0.00081 0.00000 0.00277 0.00278 0.88520 D18 -0.08301 0.00344 0.00000 0.01016 0.01017 -0.07284 D19 2.07519 -0.00095 0.00000 -0.00184 -0.00186 2.07333 D20 -2.23242 0.00036 0.00000 0.00136 0.00136 -2.23105 D21 1.28746 0.00180 0.00000 0.00606 0.00613 1.29359 D22 -1.78013 -0.00099 0.00000 -0.00351 -0.00348 -1.78362 D23 -0.87479 0.00404 0.00000 0.01303 0.01302 -0.86177 D24 2.34081 0.00125 0.00000 0.00346 0.00340 2.34421 D25 -2.88408 0.00256 0.00000 0.00944 0.00944 -2.87464 D26 0.33152 -0.00023 0.00000 -0.00013 -0.00018 0.33134 D27 2.97547 0.00276 0.00000 0.00867 0.00864 2.98410 D28 -0.13996 0.00197 0.00000 0.00625 0.00622 -0.13374 D29 -0.08941 -0.00080 0.00000 -0.00250 -0.00247 -0.09188 D30 3.07835 -0.00159 0.00000 -0.00492 -0.00488 3.07347 D31 2.82639 0.00561 0.00000 0.01750 0.01751 2.84390 D32 -0.28909 0.00503 0.00000 0.01550 0.01549 -0.27359 D33 3.01062 0.00020 0.00000 0.00018 0.00021 3.01083 D34 -1.18662 0.00164 0.00000 0.00475 0.00475 -1.18187 D35 0.89619 -0.00143 0.00000 -0.00364 -0.00367 0.89251 D36 3.07886 0.00099 0.00000 0.00288 0.00289 3.08175 D37 0.98735 0.00123 0.00000 0.00358 0.00359 0.99094 D38 -1.12074 0.00105 0.00000 0.00305 0.00306 -1.11768 D39 0.99647 -0.00013 0.00000 -0.00067 -0.00064 0.99583 D40 -1.09504 0.00011 0.00000 0.00003 0.00006 -1.09498 D41 3.08005 -0.00007 0.00000 -0.00050 -0.00048 3.07958 D42 -1.05882 -0.00082 0.00000 -0.00191 -0.00195 -1.06076 D43 3.13286 -0.00058 0.00000 -0.00121 -0.00125 3.13161 D44 1.02477 -0.00076 0.00000 -0.00174 -0.00178 1.02298 Item Value Threshold Converged? Maximum Force 0.131195 0.002500 NO RMS Force 0.022885 0.001667 NO Maximum Displacement 0.161659 0.010000 NO RMS Displacement 0.056489 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532260 0.000000 3 O 2.400987 1.381417 0.000000 4 C 3.654448 2.388859 1.292735 0.000000 5 O 4.258111 2.797749 2.213616 1.229154 0.000000 6 C 4.698430 3.668610 2.352276 1.488528 2.379461 7 C 6.063233 4.866832 3.667510 2.506803 2.774288 8 O 6.639670 5.425833 4.267135 3.059736 3.039573 9 C 6.934973 5.699058 4.619546 3.521607 3.666756 10 O 8.031930 6.719504 5.700473 4.519360 4.411408 11 O 6.721446 5.604291 4.604033 3.758912 4.122192 12 C 7.558369 6.456159 5.635557 4.886131 5.133055 13 C 7.517914 6.656090 5.921266 5.474363 5.951847 14 H 1.093183 2.155067 3.327880 4.505192 4.918014 15 H 1.093452 2.180118 2.666370 3.936688 4.747461 16 H 1.093476 2.173738 2.717058 3.921933 4.550642 17 H 2.157318 1.097386 2.024337 2.756776 3.012600 18 H 2.152465 1.096288 2.052329 2.703578 2.686686 19 H 4.831432 4.050473 2.675152 2.128567 3.081972 20 H 4.651540 3.780717 2.545666 2.089702 3.093682 21 H 7.489629 6.289441 5.653470 4.890614 4.916482 22 H 8.594983 7.470245 6.586276 5.743096 5.928994 23 H 8.322879 7.466077 6.847712 6.418944 6.801029 24 H 6.593906 5.825946 5.212321 4.962164 5.519651 25 H 7.872881 7.124932 6.257716 5.844991 6.468769 6 7 8 9 10 6 C 0.000000 7 C 1.494889 0.000000 8 O 2.329647 1.226049 0.000000 9 C 2.586347 1.447800 2.311788 0.000000 10 O 3.698471 2.332325 2.683375 1.231311 0.000000 11 O 2.855553 2.339691 3.448220 1.295447 2.212347 12 C 4.166949 3.658684 4.696048 2.407758 2.822312 13 C 4.771528 4.672838 5.826977 3.655369 4.273721 14 H 5.660650 6.962826 7.530508 7.766681 8.824961 15 H 4.707581 6.137626 6.859458 6.898949 8.061573 16 H 4.892284 6.275813 6.701363 7.315536 8.403020 17 H 3.971537 5.036205 5.737338 5.609400 6.598500 18 H 4.142901 5.166048 5.511638 6.083229 6.985678 19 H 1.095972 2.121779 2.574703 3.358104 4.395963 20 H 1.098017 2.153140 3.229091 2.715427 3.940237 21 H 4.481810 3.971896 4.939983 2.782949 3.047916 22 H 4.892899 4.129182 5.011323 2.727744 2.720543 23 H 5.810601 5.644372 6.764278 4.519925 4.952517 24 H 4.459495 4.680631 5.890369 3.927351 4.751633 25 H 4.919572 4.849488 5.981684 3.909942 4.555225 11 12 13 14 15 11 O 0.000000 12 C 1.379376 0.000000 13 C 2.390847 1.533252 0.000000 14 H 7.520284 8.250902 8.176159 0.000000 15 H 6.512259 7.284682 7.041888 1.775202 0.000000 16 H 7.235728 8.202037 8.232077 1.773313 1.778624 17 H 5.352218 5.999577 6.126657 2.453885 2.529213 18 H 6.180865 7.061703 7.437597 2.478165 3.071408 19 H 3.697675 5.045137 5.555261 5.872440 4.820145 20 H 2.462998 3.651084 3.949129 5.604452 4.421113 21 H 2.020411 1.097026 2.159410 8.072529 7.316548 22 H 2.050858 1.096149 2.158228 9.312987 8.328464 23 H 3.322776 2.159856 1.093098 8.895738 7.836103 24 H 2.654136 2.179857 1.093606 7.205957 6.075935 25 H 2.702728 2.175028 1.093661 8.614455 7.312061 16 17 18 19 20 16 H 0.000000 17 H 3.069845 0.000000 18 H 2.483510 1.770719 0.000000 19 H 4.796348 4.579272 4.498415 0.000000 20 H 4.993836 3.900468 4.492671 1.740215 0.000000 21 H 8.207915 5.709222 6.802211 5.479543 4.080772 22 H 9.194864 7.053117 8.032384 5.685935 4.471519 23 H 9.104399 6.828268 8.232070 6.630008 5.009055 24 H 7.363101 5.247252 6.671314 5.259589 3.543666 25 H 8.499174 6.718669 7.958784 5.527499 4.040974 21 22 23 24 25 21 H 0.000000 22 H 1.773560 0.000000 23 H 2.465851 2.488736 0.000000 24 H 2.525811 3.074900 1.774548 0.000000 25 H 3.072079 2.492555 1.773128 1.777258 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.592542 1.291096 -0.255719 2 6 0 -3.465621 0.635728 0.549490 3 8 0 -2.490145 0.131975 -0.288957 4 6 0 -1.474122 -0.588373 0.057397 5 8 0 -1.404159 -1.160180 1.143197 6 6 0 -0.370284 -0.653318 -0.939116 7 6 0 0.846234 -1.380801 -0.464202 8 8 0 0.783182 -2.603374 -0.396848 9 6 0 2.044833 -0.704199 -0.015095 10 8 0 2.959797 -1.330209 0.520701 11 8 0 2.090743 0.579922 -0.179743 12 6 0 2.932508 1.490335 0.424623 13 6 0 2.756226 2.876120 -0.207347 14 1 0 -5.314716 1.736513 0.433569 15 1 0 -4.204894 2.077286 -0.909381 16 1 0 -5.112211 0.548079 -0.866914 17 1 0 -3.014249 1.385137 1.211989 18 1 0 -3.893939 -0.151300 1.181135 19 1 0 -0.727641 -1.121532 -1.863359 20 1 0 -0.133562 0.381768 -1.218761 21 1 0 2.685834 1.545740 1.492120 22 1 0 3.981384 1.184470 0.336028 23 1 0 3.382882 3.600116 0.319904 24 1 0 1.715843 3.207210 -0.144450 25 1 0 3.056543 2.861907 -1.258871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0956155 0.4085817 0.3217111 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.0936617209 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.172192245 A.U. after 13 cycles Convg = 0.8903D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.050558896 RMS 0.011112290 Step number 2 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00233 0.00252 0.01246 0.01348 0.01806 Eigenvalues --- 0.01950 0.02444 0.02483 0.02590 0.02980 Eigenvalues --- 0.03713 0.03729 0.05102 0.05108 0.05164 Eigenvalues --- 0.05455 0.05458 0.05629 0.05678 0.05924 Eigenvalues --- 0.05957 0.06749 0.10558 0.11603 0.11664 Eigenvalues --- 0.13593 0.13926 0.13967 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.20875 Eigenvalues --- 0.21969 0.22039 0.22403 0.24969 0.24997 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25728 Eigenvalues --- 0.28476 0.28607 0.34337 0.34346 0.34366 Eigenvalues --- 0.34384 0.34393 0.34421 0.34561 0.34592 Eigenvalues --- 0.34597 0.34623 0.34640 0.34670 0.36757 Eigenvalues --- 0.37738 0.50989 0.55651 0.56875 0.78116 Eigenvalues --- 0.84628 0.91986 0.92130 0.991181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.90757 -0.90757 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.09803544 RMS(Int)= 0.00609846 Iteration 2 RMS(Cart)= 0.01316524 RMS(Int)= 0.00032443 Iteration 3 RMS(Cart)= 0.00011928 RMS(Int)= 0.00032217 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89555 -0.00526 -0.00724 -0.00935 -0.01658 2.87897 R2 2.06582 0.00084 0.00110 0.00116 0.00226 2.06808 R3 2.06633 0.00095 0.00240 -0.00057 0.00184 2.06816 R4 2.06637 0.00091 0.00215 -0.00031 0.00184 2.06821 R5 2.61050 0.03147 0.04196 0.01272 0.05468 2.66518 R6 2.07376 0.00079 0.00358 -0.00308 0.00050 2.07426 R7 2.07168 0.00024 0.00234 -0.00299 -0.00065 2.07104 R8 2.44292 0.04001 0.05030 0.00002 0.05032 2.49323 R9 2.32276 -0.01462 0.00155 -0.02112 -0.01957 2.30320 R10 2.81291 0.01805 0.03566 0.00269 0.03836 2.85127 R11 2.82493 0.01564 0.03416 -0.00216 0.03201 2.85694 R12 2.07109 0.00070 0.00226 -0.00124 0.00102 2.07211 R13 2.07495 0.00011 0.00470 -0.00732 -0.00262 2.07234 R14 2.31690 -0.01579 -0.00147 -0.01924 -0.02071 2.29618 R15 2.73595 0.05056 0.09396 -0.00982 0.08414 2.82008 R16 2.32684 -0.01917 0.00360 -0.02948 -0.02588 2.30096 R17 2.44804 0.03993 0.05440 -0.00499 0.04941 2.49745 R18 2.60664 0.03272 0.04296 0.01355 0.05651 2.66315 R19 2.89743 -0.00565 -0.00768 -0.01027 -0.01795 2.87948 R20 2.07308 0.00081 0.00375 -0.00327 0.00048 2.07356 R21 2.07142 0.00033 0.00264 -0.00315 -0.00051 2.07091 R22 2.06566 0.00081 0.00129 0.00073 0.00203 2.06768 R23 2.06661 0.00088 0.00214 -0.00039 0.00175 2.06836 R24 2.06672 0.00084 0.00195 -0.00024 0.00171 2.06843 A1 1.90581 -0.00116 -0.00362 0.00096 -0.00266 1.90315 A2 1.94007 0.00039 0.00135 -0.00129 0.00006 1.94013 A3 1.93117 0.00126 0.00252 0.00339 0.00591 1.93708 A4 1.89460 0.00029 0.00093 -0.00086 0.00007 1.89467 A5 1.89161 0.00012 0.00069 0.00053 0.00122 1.89283 A6 1.89959 -0.00091 -0.00189 -0.00277 -0.00466 1.89493 A7 1.93517 -0.00937 -0.01658 -0.02010 -0.03642 1.89875 A8 1.90463 0.00435 0.00587 0.02304 0.02848 1.93311 A9 1.89916 0.00630 0.01003 0.02364 0.03303 1.93219 A10 1.90181 0.00214 0.00610 -0.00918 -0.00270 1.89911 A11 1.94314 -0.00034 0.00056 -0.02139 -0.02045 1.92269 A12 1.87876 -0.00278 -0.00558 0.00564 -0.00095 1.87781 A13 2.20878 -0.03056 -0.03689 -0.07710 -0.11399 2.09479 A14 2.14199 0.00883 0.02555 -0.00661 0.01885 2.16084 A15 2.01283 -0.01845 -0.03380 -0.02388 -0.05777 1.95506 A16 2.12807 0.00963 0.00826 0.03104 0.03921 2.16728 A17 1.99547 -0.00704 -0.01053 -0.02163 -0.03245 1.96302 A18 1.91921 0.00184 0.00375 -0.00893 -0.00590 1.91331 A19 1.86423 0.00231 0.00266 0.01417 0.01703 1.88126 A20 1.90219 -0.00011 -0.00166 -0.01057 -0.01281 1.88938 A21 1.94359 0.00347 0.00785 0.00972 0.01779 1.96139 A22 1.83201 0.00020 -0.00113 0.02118 0.02005 1.85205 A23 2.04977 0.01574 0.02192 0.03503 0.05642 2.10619 A24 2.14699 -0.01224 -0.02330 -0.01321 -0.03704 2.10995 A25 2.08465 -0.00338 0.00170 -0.01878 -0.01761 2.06704 A26 2.10897 0.00613 0.00983 0.01086 0.02063 2.12960 A27 2.04110 -0.01863 -0.03548 -0.02153 -0.05707 1.98404 A28 2.13286 0.01251 0.02567 0.01108 0.03669 2.16955 A29 2.23978 -0.03539 -0.04352 -0.08772 -0.13124 2.10854 A30 1.92387 -0.00659 -0.01000 -0.01798 -0.02776 1.89611 A31 1.89913 0.00131 0.00407 -0.00786 -0.00349 1.89564 A32 1.94373 -0.00113 -0.00127 -0.02223 -0.02323 1.92050 A33 1.90666 0.00398 0.00498 0.02410 0.02873 1.93539 A34 1.90593 0.00535 0.00787 0.02215 0.02949 1.93542 A35 1.88378 -0.00273 -0.00545 0.00305 -0.00328 1.88050 A36 1.91124 -0.00144 -0.00314 -0.00327 -0.00641 1.90483 A37 1.93832 0.00022 0.00038 0.00040 0.00078 1.93910 A38 1.93155 0.00103 0.00166 0.00428 0.00595 1.93750 A39 1.89349 0.00044 0.00112 -0.00099 0.00012 1.89361 A40 1.89120 0.00029 0.00085 0.00054 0.00140 1.89260 A41 1.89702 -0.00053 -0.00084 -0.00104 -0.00189 1.89513 D1 -3.07773 -0.00064 -0.00152 -0.03382 -0.03538 -3.11311 D2 -0.98283 -0.00102 -0.00042 -0.04289 -0.04370 -1.02653 D3 1.06271 0.00165 0.00169 -0.00985 -0.00773 1.05497 D4 -0.98795 -0.00080 -0.00186 -0.03506 -0.03696 -1.02491 D5 1.10695 -0.00117 -0.00076 -0.04414 -0.04529 1.06166 D6 -3.13070 0.00150 0.00135 -0.01110 -0.00932 -3.14002 D7 1.12485 -0.00083 -0.00164 -0.03714 -0.03881 1.08604 D8 -3.06343 -0.00121 -0.00054 -0.04621 -0.04714 -3.11057 D9 -1.01790 0.00146 0.00157 -0.01317 -0.01117 -1.02907 D10 -3.01897 -0.00016 -0.00031 0.00223 0.00169 -3.01727 D11 1.16763 -0.00111 -0.00131 -0.00794 -0.00935 1.15828 D12 -0.90191 0.00117 0.00138 0.00384 0.00554 -0.89636 D13 0.28609 -0.00527 -0.01015 -0.08187 -0.09214 0.19395 D14 -2.82994 -0.00585 -0.01070 -0.10641 -0.11700 -2.94694 D15 3.04341 0.00302 0.00672 0.06413 0.07073 3.11414 D16 -1.09360 -0.00081 -0.00025 0.02759 0.02747 -1.06613 D17 0.88520 0.00153 0.00161 0.05548 0.05719 0.94239 D18 -0.07284 0.00245 0.00590 0.04039 0.04609 -0.02675 D19 2.07333 -0.00137 -0.00108 0.00385 0.00284 2.07617 D20 -2.23105 0.00097 0.00079 0.03174 0.03256 -2.19850 D21 1.29359 0.00110 0.00356 0.06262 0.06695 1.36054 D22 -1.78362 -0.00090 -0.00202 0.00812 0.00588 -1.77774 D23 -0.86177 0.00379 0.00756 0.09784 0.10566 -0.75611 D24 2.34421 0.00178 0.00197 0.04334 0.04459 2.38880 D25 -2.87464 0.00165 0.00548 0.07293 0.07886 -2.79577 D26 0.33134 -0.00035 -0.00010 0.01843 0.01780 0.34914 D27 2.98410 0.00235 0.00501 0.05275 0.05697 3.04107 D28 -0.13374 0.00151 0.00361 0.03354 0.03644 -0.09730 D29 -0.09188 -0.00036 -0.00143 -0.00469 -0.00541 -0.09728 D30 3.07347 -0.00119 -0.00284 -0.02389 -0.02593 3.04753 D31 2.84390 0.00549 0.01016 0.09596 0.10620 2.95010 D32 -0.27359 0.00474 0.00899 0.07649 0.08541 -0.18819 D33 3.01083 0.00002 0.00012 -0.00321 -0.00289 3.00793 D34 -1.18187 0.00173 0.00276 0.01058 0.01337 -1.16850 D35 0.89251 -0.00149 -0.00213 -0.00408 -0.00643 0.88608 D36 3.08175 0.00074 0.00168 0.03355 0.03525 3.11701 D37 0.99094 0.00099 0.00209 0.03663 0.03874 1.02969 D38 -1.11768 0.00082 0.00177 0.03480 0.03659 -1.08110 D39 0.99583 0.00067 -0.00037 0.03920 0.03915 1.03498 D40 -1.09498 0.00092 0.00004 0.04228 0.04264 -1.05234 D41 3.07958 0.00076 -0.00028 0.04045 0.04049 3.12006 D42 -1.06076 -0.00142 -0.00113 0.00876 0.00729 -1.05347 D43 3.13161 -0.00117 -0.00072 0.01185 0.01078 -3.14079 D44 1.02298 -0.00134 -0.00104 0.01001 0.00863 1.03161 Item Value Threshold Converged? Maximum Force 0.050559 0.002500 NO RMS Force 0.011112 0.001667 NO Maximum Displacement 0.332928 0.010000 NO RMS Displacement 0.102682 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523485 0.000000 3 O 2.386267 1.410353 0.000000 4 C 3.635197 2.364712 1.319362 0.000000 5 O 4.188346 2.719725 2.239557 1.218799 0.000000 6 C 4.702206 3.675718 2.347297 1.508825 2.414133 7 C 6.063942 4.865430 3.677931 2.511185 2.798666 8 O 6.660246 5.448899 4.323565 3.124701 3.156060 9 C 6.970914 5.733626 4.649704 3.530894 3.683851 10 O 8.071354 6.763804 5.746848 4.547034 4.467850 11 O 6.691204 5.577063 4.541220 3.681588 4.051690 12 C 7.666985 6.562366 5.685304 4.893003 5.126391 13 C 7.629320 6.751243 5.946511 5.461697 5.902195 14 H 1.094380 2.146306 3.326510 4.477720 4.823609 15 H 1.094424 2.173144 2.653259 3.943076 4.688699 16 H 1.094451 2.170980 2.677867 3.898167 4.513470 17 H 2.170545 1.097649 2.047504 2.703816 2.866180 18 H 2.168593 1.095945 2.062937 2.624776 2.567853 19 H 4.811736 4.025211 2.639332 2.142472 3.107139 20 H 4.714654 3.850314 2.559914 2.118995 3.120430 21 H 7.711157 6.502382 5.808268 4.964078 4.956454 22 H 8.651370 7.531842 6.576279 5.698249 5.900709 23 H 8.522948 7.645959 6.936469 6.450626 6.796600 24 H 6.766026 5.962590 5.297982 4.993492 5.471482 25 H 7.839144 7.088022 6.147963 5.739396 6.352363 6 7 8 9 10 6 C 0.000000 7 C 1.511826 0.000000 8 O 2.374124 1.215088 0.000000 9 C 2.613289 1.492325 2.330280 0.000000 10 O 3.729076 2.374098 2.718565 1.217617 0.000000 11 O 2.803231 2.357471 3.456885 1.321595 2.245692 12 C 4.179909 3.683047 4.689273 2.374998 2.745185 13 C 4.787468 4.711139 5.837907 3.639077 4.209147 14 H 5.669762 6.963483 7.537053 7.817232 8.877855 15 H 4.759726 6.194936 6.937057 6.973645 8.131643 16 H 4.847336 6.229569 6.684974 7.306234 8.403053 17 H 3.990000 5.045327 5.759048 5.652064 6.645072 18 H 4.075274 5.072434 5.439435 6.043516 6.962596 19 H 1.096511 2.127540 2.592230 3.397469 4.431775 20 H 1.096633 2.179604 3.257784 2.737442 3.950233 21 H 4.549107 3.996318 4.925167 2.716899 2.897730 22 H 4.822658 4.073037 4.915272 2.632486 2.593333 23 H 5.845840 5.679276 6.763633 4.486271 4.852890 24 H 4.556236 4.774587 5.961998 3.946000 4.705941 25 H 4.845120 4.849904 5.963303 3.894815 4.526230 11 12 13 14 15 11 O 0.000000 12 C 1.409279 0.000000 13 C 2.383387 1.523755 0.000000 14 H 7.524257 8.411986 8.348817 0.000000 15 H 6.508569 7.409044 7.168807 1.777010 0.000000 16 H 7.151483 8.248216 8.279982 1.775856 1.777233 17 H 5.348730 6.141237 6.257528 2.484986 2.529629 18 H 6.099381 7.117793 7.489936 2.493781 3.082714 19 H 3.676072 5.074518 5.611407 5.846408 4.879195 20 H 2.399707 3.675286 3.980247 5.692996 4.524848 21 H 2.043811 1.097278 2.172140 8.351188 7.545800 22 H 2.060414 1.095878 2.171106 9.431333 8.404560 23 H 3.324758 2.147623 1.094170 9.175216 8.042799 24 H 2.651356 2.172725 1.094530 7.426563 6.267071 25 H 2.672922 2.171607 1.094567 8.641025 7.297429 16 17 18 19 20 16 H 0.000000 17 H 3.083024 0.000000 18 H 2.513654 1.770039 0.000000 19 H 4.715008 4.575901 4.379069 0.000000 20 H 4.988403 3.999763 4.497079 1.752845 0.000000 21 H 8.371888 5.958124 6.965565 5.551191 4.183806 22 H 9.172639 7.168684 8.041267 5.614441 4.404165 23 H 9.232948 7.056912 8.374745 6.693395 5.063805 24 H 7.489650 5.395732 6.763608 5.417108 3.683798 25 H 8.394196 6.724217 7.882868 5.498436 3.950176 21 22 23 24 25 21 H 0.000000 22 H 1.771424 0.000000 23 H 2.491450 2.497545 0.000000 24 H 2.527444 3.084077 1.776246 0.000000 25 H 3.084451 2.517977 1.775628 1.777537 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.635059 1.235033 -0.250411 2 6 0 -3.502878 0.597161 0.544755 3 8 0 -2.494816 0.184567 -0.351165 4 6 0 -1.471474 -0.523497 0.087167 5 8 0 -1.419185 -1.024470 1.197015 6 6 0 -0.378056 -0.636960 -0.946329 7 6 0 0.816116 -1.414432 -0.441244 8 8 0 0.788603 -2.628076 -0.388807 9 6 0 2.053517 -0.711680 0.008211 10 8 0 2.987017 -1.307925 0.513842 11 8 0 2.025138 0.594159 -0.193261 12 6 0 3.003748 1.433722 0.375531 13 6 0 2.823244 2.839922 -0.182902 14 1 0 -5.406640 1.583074 0.443274 15 1 0 -4.276822 2.090910 -0.830845 16 1 0 -5.087073 0.512707 -0.937253 17 1 0 -3.073101 1.315666 1.254598 18 1 0 -3.869315 -0.259582 1.121652 19 1 0 -0.765493 -1.143632 -1.838244 20 1 0 -0.111245 0.377992 -1.264585 21 1 0 2.880239 1.426885 1.465815 22 1 0 4.005026 1.049392 0.150408 23 1 0 3.563497 3.504561 0.272607 24 1 0 1.824376 3.227527 0.040748 25 1 0 2.967552 2.852843 -1.267838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1195163 0.4013633 0.3198359 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 809.4969984898 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.196032788 A.U. after 14 cycles Convg = 0.6238D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026335646 RMS 0.005360803 Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00234 0.00252 0.01215 0.01341 0.01796 Eigenvalues --- 0.01946 0.02443 0.02482 0.02581 0.02987 Eigenvalues --- 0.03379 0.03725 0.05264 0.05276 0.05345 Eigenvalues --- 0.05428 0.05438 0.05653 0.05674 0.05685 Eigenvalues --- 0.05725 0.06771 0.10252 0.11572 0.11657 Eigenvalues --- 0.13407 0.13834 0.13842 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.20900 Eigenvalues --- 0.21974 0.22000 0.22146 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25313 0.26274 Eigenvalues --- 0.28475 0.28607 0.34337 0.34346 0.34365 Eigenvalues --- 0.34383 0.34389 0.34419 0.34561 0.34591 Eigenvalues --- 0.34599 0.34625 0.34642 0.34672 0.36799 Eigenvalues --- 0.37833 0.47135 0.55736 0.56874 0.77492 Eigenvalues --- 0.84632 0.91986 0.92158 0.991181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.874 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.85839 -0.85839 Cosine: 0.874 > 0.500 Length: 1.145 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.12950562 RMS(Int)= 0.00952222 Iteration 2 RMS(Cart)= 0.01628804 RMS(Int)= 0.00040625 Iteration 3 RMS(Cart)= 0.00018552 RMS(Int)= 0.00040055 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00040055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87897 -0.00198 -0.01423 0.00077 -0.01347 2.86550 R2 2.06808 0.00044 0.00194 0.00060 0.00254 2.07062 R3 2.06816 0.00022 0.00158 -0.00097 0.00061 2.06877 R4 2.06821 0.00012 0.00158 -0.00135 0.00023 2.06844 R5 2.66518 0.01871 0.04694 0.02085 0.06779 2.73297 R6 2.07426 -0.00035 0.00043 -0.00380 -0.00337 2.07089 R7 2.07104 -0.00062 -0.00056 -0.00404 -0.00459 2.06645 R8 2.49323 0.02009 0.04319 0.01008 0.05327 2.54651 R9 2.30320 -0.00768 -0.01680 -0.00449 -0.02129 2.28191 R10 2.85127 0.00704 0.03292 -0.00151 0.03142 2.88268 R11 2.85694 0.00590 0.02747 -0.00263 0.02484 2.88178 R12 2.07211 -0.00012 0.00087 -0.00226 -0.00139 2.07072 R13 2.07234 -0.00148 -0.00225 -0.00868 -0.01092 2.06141 R14 2.29618 -0.00632 -0.01778 -0.00081 -0.01859 2.27759 R15 2.82008 0.02634 0.07222 0.02135 0.09357 2.91366 R16 2.30096 -0.00984 -0.02221 -0.00546 -0.02768 2.27329 R17 2.49745 0.01954 0.04241 0.00880 0.05121 2.54867 R18 2.66315 0.01943 0.04851 0.02140 0.06991 2.73306 R19 2.87948 -0.00212 -0.01541 0.00082 -0.01459 2.86489 R20 2.07356 -0.00030 0.00041 -0.00363 -0.00322 2.07034 R21 2.07091 -0.00046 -0.00044 -0.00339 -0.00383 2.06708 R22 2.06768 0.00048 0.00174 0.00086 0.00260 2.07028 R23 2.06836 0.00016 0.00150 -0.00109 0.00041 2.06877 R24 2.06843 0.00009 0.00147 -0.00135 0.00012 2.06855 A1 1.90315 0.00087 -0.00228 0.01761 0.01532 1.91847 A2 1.94013 0.00000 0.00005 -0.00250 -0.00246 1.93766 A3 1.93708 -0.00008 0.00507 -0.00817 -0.00312 1.93396 A4 1.89467 -0.00037 0.00006 -0.00355 -0.00350 1.89117 A5 1.89283 -0.00029 0.00105 -0.00295 -0.00191 1.89092 A6 1.89493 -0.00015 -0.00400 -0.00050 -0.00453 1.89041 A7 1.89875 -0.00257 -0.03126 0.01084 -0.02006 1.87869 A8 1.93311 0.00131 0.02445 -0.00402 0.01975 1.95287 A9 1.93219 0.00243 0.02835 0.00123 0.02872 1.96090 A10 1.89911 0.00059 -0.00232 -0.00322 -0.00511 1.89400 A11 1.92269 -0.00062 -0.01755 -0.00430 -0.02136 1.90133 A12 1.87781 -0.00112 -0.00082 -0.00086 -0.00310 1.87471 A13 2.09479 -0.01189 -0.09784 0.00154 -0.09630 1.99849 A14 2.16084 0.00374 0.01618 -0.00018 0.01541 2.17626 A15 1.95506 -0.00607 -0.04959 0.01075 -0.03943 1.91564 A16 2.16728 0.00232 0.03365 -0.01062 0.02244 2.18972 A17 1.96302 -0.00252 -0.02785 -0.00120 -0.02964 1.93339 A18 1.91331 -0.00021 -0.00507 -0.01267 -0.01879 1.89451 A19 1.88126 0.00104 0.01462 -0.00124 0.01355 1.89481 A20 1.88938 0.00031 -0.01099 0.00741 -0.00473 1.88465 A21 1.96139 0.00064 0.01527 -0.01311 0.00237 1.96375 A22 1.85205 0.00092 0.01721 0.02185 0.03911 1.89117 A23 2.10619 0.00359 0.04843 -0.02003 0.02767 2.13386 A24 2.10995 -0.00430 -0.03180 0.00526 -0.02730 2.08265 A25 2.06704 0.00071 -0.01512 0.01450 -0.00139 2.06565 A26 2.12960 0.00349 0.01771 0.00754 0.02519 2.15479 A27 1.98404 -0.00548 -0.04899 0.01584 -0.03321 1.95082 A28 2.16955 0.00199 0.03149 -0.02345 0.00798 2.17753 A29 2.10854 -0.01507 -0.11265 -0.00772 -0.12037 1.98817 A30 1.89611 -0.00129 -0.02383 0.01190 -0.01162 1.88449 A31 1.89564 0.00008 -0.00300 -0.00603 -0.00873 1.88691 A32 1.92050 -0.00100 -0.01994 -0.00375 -0.02336 1.89714 A33 1.93539 0.00119 0.02466 -0.00381 0.02030 1.95569 A34 1.93542 0.00208 0.02531 0.00260 0.02719 1.96261 A35 1.88050 -0.00111 -0.00282 -0.00131 -0.00548 1.87502 A36 1.90483 0.00074 -0.00550 0.01709 0.01159 1.91642 A37 1.93910 0.00001 0.00067 -0.00135 -0.00070 1.93840 A38 1.93750 -0.00015 0.00510 -0.00777 -0.00267 1.93482 A39 1.89361 -0.00034 0.00011 -0.00385 -0.00376 1.88985 A40 1.89260 -0.00024 0.00120 -0.00354 -0.00233 1.89027 A41 1.89513 -0.00003 -0.00162 -0.00070 -0.00234 1.89279 D1 -3.11311 -0.00028 -0.03037 0.01506 -0.01536 -3.12846 D2 -1.02653 -0.00038 -0.03752 0.01548 -0.02253 -1.04906 D3 1.05497 0.00063 -0.00664 0.01260 0.00652 1.06149 D4 -1.02491 -0.00019 -0.03173 0.02043 -0.01135 -1.03627 D5 1.06166 -0.00029 -0.03887 0.02085 -0.01853 1.04313 D6 -3.14002 0.00072 -0.00800 0.01797 0.01053 -3.12950 D7 1.08604 -0.00042 -0.03332 0.01253 -0.02084 1.06519 D8 -3.11057 -0.00053 -0.04046 0.01294 -0.02802 -3.13859 D9 -1.02907 0.00048 -0.00959 0.01007 0.00103 -1.02804 D10 -3.01727 -0.00048 0.00145 -0.02289 -0.02169 -3.03897 D11 1.15828 -0.00088 -0.00803 -0.02257 -0.03068 1.12760 D12 -0.89636 0.00049 0.00476 -0.01713 -0.01202 -0.90838 D13 0.19395 -0.00456 -0.07909 -0.13759 -0.21666 -0.02271 D14 -2.94694 -0.00398 -0.10043 -0.05941 -0.15985 -3.10679 D15 3.11414 0.00078 0.06071 -0.01311 0.04720 -3.12184 D16 -1.06613 -0.00064 0.02358 -0.01326 0.01069 -1.05544 D17 0.94239 0.00091 0.04909 0.00530 0.05445 0.99684 D18 -0.02675 0.00136 0.03957 0.06540 0.10456 0.07781 D19 2.07617 -0.00005 0.00244 0.06526 0.06804 2.14421 D20 -2.19850 0.00149 0.02795 0.08381 0.11180 -2.08670 D21 1.36054 0.00053 0.05746 0.03365 0.09168 1.45222 D22 -1.77774 0.00049 0.00504 0.13275 0.13782 -1.63992 D23 -0.75611 0.00219 0.09070 0.04525 0.13594 -0.62017 D24 2.38880 0.00215 0.03828 0.14436 0.18208 2.57088 D25 -2.79577 0.00050 0.06770 0.02138 0.08933 -2.70644 D26 0.34914 0.00046 0.01528 0.12049 0.13547 0.48461 D27 3.04107 0.00057 0.04890 -0.03655 0.01189 3.05296 D28 -0.09730 0.00063 0.03128 -0.01216 0.01876 -0.07854 D29 -0.09728 0.00052 -0.00464 0.06045 0.05617 -0.04111 D30 3.04753 0.00059 -0.02226 0.08484 0.06303 3.11057 D31 2.95010 0.00405 0.09116 0.08580 0.17706 3.12715 D32 -0.18819 0.00412 0.07331 0.11077 0.18399 -0.00420 D33 3.00793 0.00045 -0.00248 0.02436 0.02208 3.03001 D34 -1.16850 0.00118 0.01147 0.02321 0.03462 -1.13388 D35 0.88608 -0.00068 -0.00552 0.01592 0.01026 0.89634 D36 3.11701 0.00027 0.03026 -0.01978 0.01052 3.12753 D37 1.02969 0.00022 0.03326 -0.02514 0.00815 1.03784 D38 -1.08110 0.00036 0.03141 -0.01805 0.01339 -1.06770 D39 1.03498 0.00026 0.03361 -0.01754 0.01649 1.05147 D40 -1.05234 0.00021 0.03660 -0.02290 0.01412 -1.03822 D41 3.12006 0.00034 0.03475 -0.01581 0.01936 3.13942 D42 -1.05347 -0.00050 0.00626 -0.01510 -0.00928 -1.06276 D43 -3.14079 -0.00055 0.00925 -0.02045 -0.01166 3.13074 D44 1.03161 -0.00042 0.00741 -0.01336 -0.00642 1.02519 Item Value Threshold Converged? Maximum Force 0.026336 0.002500 NO RMS Force 0.005361 0.001667 NO Maximum Displacement 0.592825 0.010000 NO RMS Displacement 0.130114 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516359 0.000000 3 O 2.391673 1.446226 0.000000 4 C 3.632011 2.350353 1.347553 0.000000 5 O 4.139311 2.654532 2.264126 1.207533 0.000000 6 C 4.727842 3.692670 2.352167 1.525449 2.433612 7 C 6.073783 4.860368 3.690134 2.510534 2.803554 8 O 6.672295 5.445621 4.367205 3.173300 3.268023 9 C 6.966128 5.705369 4.634335 3.473525 3.548837 10 O 8.054014 6.727083 5.736715 4.501794 4.360726 11 O 6.614931 5.475969 4.428368 3.525274 3.777159 12 C 7.744387 6.617776 5.702137 4.847030 4.940011 13 C 7.713732 6.796596 5.949541 5.399444 5.656835 14 H 1.095723 2.152240 3.349548 4.474867 4.765058 15 H 1.094745 2.165338 2.649279 3.948059 4.609038 16 H 1.094572 2.162551 2.659365 3.897794 4.527703 17 H 2.177013 1.095865 2.073457 2.651058 2.674621 18 H 2.180889 1.093516 2.076988 2.565773 2.526692 19 H 4.801745 3.985349 2.610697 2.142696 3.127877 20 H 4.810190 3.945121 2.583506 2.139283 3.108390 21 H 7.931984 6.698826 5.962500 5.020589 4.848994 22 H 8.643457 7.514293 6.499055 5.577261 5.696883 23 H 8.682294 7.767893 6.994108 6.432049 6.598682 24 H 6.940391 6.075757 5.392416 4.993207 5.226679 25 H 7.759339 6.980204 5.995174 5.566317 6.034958 6 7 8 9 10 6 C 0.000000 7 C 1.524972 0.000000 8 O 2.395898 1.205251 0.000000 9 C 2.646901 1.541842 2.365361 0.000000 10 O 3.761317 2.422750 2.778393 1.202972 0.000000 11 O 2.791959 2.395622 3.490703 1.348696 2.261926 12 C 4.235091 3.724031 4.699424 2.343512 2.642054 13 C 4.871487 4.780006 5.882344 3.631643 4.127489 14 H 5.700886 6.971555 7.532557 7.815675 8.859168 15 H 4.833666 6.257369 7.004204 7.012928 8.152333 16 H 4.823245 6.201372 6.671921 7.275137 8.369065 17 H 4.026893 5.048407 5.749187 5.618024 6.591137 18 H 4.001871 4.967391 5.330255 5.929645 6.845882 19 H 1.095778 2.134956 2.584418 3.479586 4.507096 20 H 1.090853 2.188492 3.256440 2.775551 3.971140 21 H 4.680197 4.049800 4.917075 2.638828 2.669843 22 H 4.749384 4.006942 4.827825 2.547713 2.490805 23 H 5.941532 5.744303 6.794619 4.468598 4.745648 24 H 4.745536 4.904444 6.058669 3.955659 4.610845 25 H 4.825173 4.877419 5.994049 3.900454 4.511347 11 12 13 14 15 11 O 0.000000 12 C 1.446272 0.000000 13 C 2.396501 1.516036 0.000000 14 H 7.462972 8.522353 8.466195 0.000000 15 H 6.470410 7.517211 7.286278 1.776119 0.000000 16 H 7.046143 8.280618 8.327117 1.775818 1.774694 17 H 5.248977 6.216404 6.312702 2.516568 2.530454 18 H 5.930332 7.106849 7.475552 2.526578 3.088538 19 H 3.748727 5.187916 5.793009 5.822433 4.958515 20 H 2.413950 3.773291 4.123634 5.814926 4.666758 21 H 2.068129 1.095576 2.178502 8.611775 7.795328 22 H 2.074258 1.093853 2.182063 9.467357 8.428062 23 H 3.351987 2.150337 1.095545 9.383598 8.229873 24 H 2.656613 2.165578 1.094746 7.620243 6.482690 25 H 2.667220 2.162932 1.094630 8.591416 7.246648 16 17 18 19 20 16 H 0.000000 17 H 3.084678 0.000000 18 H 2.527447 1.764632 0.000000 19 H 4.646369 4.566222 4.213781 0.000000 20 H 5.003776 4.145259 4.507037 1.773007 0.000000 21 H 8.543600 6.181965 7.090052 5.703858 4.391787 22 H 9.101722 7.193448 7.957936 5.587616 4.339758 23 H 9.343036 7.205293 8.440176 6.870552 5.216702 24 H 7.643831 5.493597 6.811415 5.711839 3.984704 25 H 8.278518 6.626790 7.726210 5.606685 3.938636 21 22 23 24 25 21 H 0.000000 22 H 1.764871 0.000000 23 H 2.517520 2.526501 0.000000 24 H 2.531294 3.089809 1.775131 0.000000 25 H 3.086059 2.528564 1.775303 1.776270 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.674957 1.155615 -0.218955 2 6 0 -3.509074 0.556892 0.543666 3 8 0 -2.487319 0.209983 -0.419268 4 6 0 -1.432942 -0.450725 0.098085 5 8 0 -1.301510 -0.728232 1.265925 6 6 0 -0.404207 -0.717638 -0.996199 7 6 0 0.787892 -1.489898 -0.441172 8 8 0 0.777454 -2.688944 -0.319475 9 6 0 2.030041 -0.715529 0.043281 10 8 0 2.973434 -1.240278 0.574118 11 8 0 1.917201 0.607930 -0.190612 12 6 0 3.051050 1.382328 0.263695 13 6 0 2.858907 2.811615 -0.203834 14 1 0 -5.468348 1.445266 0.479071 15 1 0 -4.364312 2.045240 -0.776211 16 1 0 -5.087958 0.431984 -0.928798 17 1 0 -3.083507 1.266278 1.262405 18 1 0 -3.792818 -0.341254 1.099183 19 1 0 -0.873127 -1.331841 -1.773115 20 1 0 -0.114267 0.235612 -1.440281 21 1 0 3.097601 1.309531 1.355858 22 1 0 3.965191 0.932080 -0.133970 23 1 0 3.696683 3.429565 0.137473 24 1 0 1.933184 3.235916 0.198006 25 1 0 2.817339 2.861992 -1.296514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1348495 0.4011923 0.3225768 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 808.8079147751 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.204284423 A.U. after 14 cycles Convg = 0.6479D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010506731 RMS 0.001727100 Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 5.96D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00234 0.00252 0.01077 0.01336 0.01804 Eigenvalues --- 0.02014 0.02436 0.02474 0.02571 0.02982 Eigenvalues --- 0.03384 0.03728 0.05288 0.05328 0.05443 Eigenvalues --- 0.05455 0.05469 0.05499 0.05580 0.05583 Eigenvalues --- 0.05622 0.06896 0.09934 0.11665 0.11745 Eigenvalues --- 0.13246 0.13783 0.13808 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16053 0.21867 Eigenvalues --- 0.21930 0.22039 0.24303 0.24980 0.24997 Eigenvalues --- 0.25000 0.25000 0.25283 0.25685 0.26632 Eigenvalues --- 0.28463 0.28602 0.34337 0.34342 0.34368 Eigenvalues --- 0.34381 0.34396 0.34408 0.34563 0.34593 Eigenvalues --- 0.34599 0.34624 0.34643 0.34672 0.36828 Eigenvalues --- 0.37742 0.44270 0.55776 0.56875 0.77580 Eigenvalues --- 0.84629 0.91986 0.92157 0.996821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.608 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.96229 0.03771 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.07221183 RMS(Int)= 0.00192883 Iteration 2 RMS(Cart)= 0.00491623 RMS(Int)= 0.00034103 Iteration 3 RMS(Cart)= 0.00001348 RMS(Int)= 0.00034100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86550 0.00039 0.00051 -0.00054 -0.00004 2.86547 R2 2.07062 -0.00032 -0.00010 -0.00056 -0.00065 2.06996 R3 2.06877 0.00001 -0.00002 0.00002 0.00000 2.06877 R4 2.06844 0.00015 -0.00001 0.00035 0.00034 2.06879 R5 2.73297 0.00331 -0.00256 0.01400 0.01145 2.74442 R6 2.07089 -0.00039 0.00013 -0.00176 -0.00164 2.06925 R7 2.06645 0.00016 0.00017 -0.00034 -0.00017 2.06628 R8 2.54651 0.00108 -0.00201 0.00702 0.00502 2.55152 R9 2.28191 0.00378 0.00080 0.00041 0.00121 2.28312 R10 2.88268 -0.00030 -0.00118 0.00239 0.00121 2.88389 R11 2.88178 -0.00116 -0.00094 -0.00088 -0.00182 2.87996 R12 2.07072 -0.00031 0.00005 -0.00117 -0.00111 2.06961 R13 2.06141 0.00105 0.00041 0.00104 0.00145 2.06287 R14 2.27759 0.00401 0.00070 0.00117 0.00187 2.27946 R15 2.91366 0.00263 -0.00353 0.01444 0.01091 2.92457 R16 2.27329 0.00554 0.00104 0.00109 0.00213 2.27542 R17 2.54867 0.00246 -0.00193 0.00804 0.00610 2.55477 R18 2.73306 0.00389 -0.00264 0.01520 0.01257 2.74562 R19 2.86489 0.00036 0.00055 -0.00078 -0.00023 2.86466 R20 2.07034 -0.00041 0.00012 -0.00180 -0.00168 2.06866 R21 2.06708 -0.00006 0.00014 -0.00088 -0.00074 2.06635 R22 2.07028 -0.00025 -0.00010 -0.00037 -0.00047 2.06981 R23 2.06877 0.00000 -0.00002 -0.00002 -0.00003 2.06874 R24 2.06855 0.00019 -0.00000 0.00048 0.00047 2.06903 A1 1.91847 -0.00038 -0.00058 -0.00064 -0.00122 1.91725 A2 1.93766 -0.00001 0.00009 -0.00043 -0.00034 1.93732 A3 1.93396 0.00043 0.00012 0.00274 0.00285 1.93681 A4 1.89117 0.00008 0.00013 -0.00122 -0.00109 1.89008 A5 1.89092 -0.00004 0.00007 -0.00070 -0.00063 1.89030 A6 1.89041 -0.00008 0.00017 0.00018 0.00035 1.89075 A7 1.87869 -0.00024 0.00076 -0.00443 -0.00368 1.87501 A8 1.95287 0.00024 -0.00074 0.00548 0.00473 1.95760 A9 1.96090 -0.00020 -0.00108 0.00230 0.00122 1.96212 A10 1.89400 0.00003 0.00019 -0.00096 -0.00077 1.89323 A11 1.90133 0.00004 0.00081 -0.00532 -0.00453 1.89680 A12 1.87471 0.00014 0.00012 0.00255 0.00267 1.87738 A13 1.99849 0.00770 0.00363 0.01570 0.01933 2.01782 A14 2.17626 -0.00018 -0.00058 0.00241 -0.00015 2.17610 A15 1.91564 0.00153 0.00149 0.00301 0.00251 1.91815 A16 2.18972 -0.00122 -0.00085 0.00061 -0.00222 2.18750 A17 1.93339 -0.00097 0.00112 -0.00913 -0.00805 1.92534 A18 1.89451 0.00109 0.00071 0.00806 0.00881 1.90332 A19 1.89481 -0.00070 -0.00051 -0.00863 -0.00920 1.88561 A20 1.88465 0.00028 0.00018 0.00487 0.00509 1.88973 A21 1.96375 0.00044 -0.00009 -0.00162 -0.00181 1.96195 A22 1.89117 -0.00007 -0.00147 0.00737 0.00591 1.89708 A23 2.13386 0.00063 -0.00104 0.00701 0.00544 2.13930 A24 2.08265 -0.00164 0.00103 -0.00875 -0.00825 2.07440 A25 2.06565 0.00106 0.00005 0.00424 0.00377 2.06942 A26 2.15479 -0.00119 -0.00095 -0.00113 -0.00210 2.15269 A27 1.95082 -0.00162 0.00125 -0.00999 -0.00876 1.94206 A28 2.17753 0.00281 -0.00030 0.01123 0.01090 2.18843 A29 1.98817 0.01051 0.00454 0.02314 0.02768 2.01584 A30 1.88449 -0.00064 0.00044 -0.00520 -0.00477 1.87972 A31 1.88691 0.00038 0.00033 0.00141 0.00175 1.88866 A32 1.89714 0.00006 0.00088 -0.00629 -0.00541 1.89173 A33 1.95569 0.00012 -0.00077 0.00479 0.00403 1.95972 A34 1.96261 0.00001 -0.00103 0.00286 0.00182 1.96443 A35 1.87502 0.00010 0.00021 0.00209 0.00231 1.87733 A36 1.91642 -0.00032 -0.00044 -0.00082 -0.00125 1.91517 A37 1.93840 0.00002 0.00003 0.00011 0.00014 1.93853 A38 1.93482 0.00050 0.00010 0.00309 0.00319 1.93801 A39 1.88985 0.00006 0.00014 -0.00109 -0.00094 1.88891 A40 1.89027 -0.00011 0.00009 -0.00124 -0.00115 1.88912 A41 1.89279 -0.00015 0.00009 -0.00018 -0.00010 1.89269 D1 -3.12846 -0.00005 0.00058 -0.00701 -0.00642 -3.13489 D2 -1.04906 -0.00003 0.00085 -0.00779 -0.00694 -1.05600 D3 1.06149 0.00019 -0.00025 0.00111 0.00086 1.06235 D4 -1.03627 -0.00020 0.00043 -0.00923 -0.00879 -1.04506 D5 1.04313 -0.00019 0.00070 -0.01001 -0.00931 1.03383 D6 -3.12950 0.00003 -0.00040 -0.00111 -0.00152 -3.13101 D7 1.06519 -0.00002 0.00079 -0.00746 -0.00667 1.05852 D8 -3.13859 -0.00001 0.00106 -0.00824 -0.00718 3.13741 D9 -1.02804 0.00021 -0.00004 0.00065 0.00061 -1.02743 D10 -3.03897 -0.00012 0.00082 -0.01239 -0.01157 -3.05054 D11 1.12760 -0.00028 0.00116 -0.01582 -0.01467 1.11293 D12 -0.90838 -0.00048 0.00045 -0.01542 -0.01496 -0.92334 D13 -0.02271 0.00076 0.00817 0.01663 0.02483 0.00212 D14 -3.10679 -0.00158 0.00603 -0.09358 -0.08759 3.08881 D15 -3.12184 0.00123 -0.00178 0.08451 0.08273 -3.03911 D16 -1.05544 0.00167 -0.00040 0.09003 0.08957 -0.96586 D17 0.99684 0.00180 -0.00205 0.09849 0.09635 1.09319 D18 0.07781 -0.00119 -0.00394 -0.02682 -0.03068 0.04714 D19 2.14421 -0.00074 -0.00257 -0.02130 -0.02383 2.12038 D20 -2.08670 -0.00062 -0.00422 -0.01284 -0.01705 -2.10375 D21 1.45222 0.00237 -0.00346 0.13675 0.13330 1.58552 D22 -1.63992 0.00115 -0.00520 0.07628 0.07105 -1.56887 D23 -0.62017 0.00144 -0.00513 0.12926 0.12416 -0.49601 D24 2.57088 0.00022 -0.00687 0.06879 0.06191 2.63279 D25 -2.70644 0.00108 -0.00337 0.11788 0.11454 -2.59190 D26 0.48461 -0.00014 -0.00511 0.05741 0.05229 0.53690 D27 3.05296 0.00109 -0.00045 0.05221 0.05171 3.10467 D28 -0.07854 0.00072 -0.00071 0.04096 0.04023 -0.03831 D29 -0.04111 -0.00007 -0.00212 -0.00599 -0.00809 -0.04920 D30 3.11057 -0.00045 -0.00238 -0.01724 -0.01957 3.09100 D31 3.12715 0.00020 -0.00668 0.03296 0.02632 -3.12971 D32 -0.00420 -0.00015 -0.00694 0.02162 0.01465 0.01045 D33 3.03001 0.00027 -0.00083 0.01555 0.01473 3.04474 D34 -1.13388 0.00026 -0.00131 0.01910 0.01780 -1.11608 D35 0.89634 0.00061 -0.00039 0.01898 0.01858 0.91492 D36 3.12753 0.00014 -0.00040 0.00961 0.00921 3.13675 D37 1.03784 0.00026 -0.00031 0.01142 0.01111 1.04895 D38 -1.06770 0.00011 -0.00050 0.00950 0.00899 -1.05871 D39 1.05147 0.00001 -0.00062 0.00836 0.00774 1.05921 D40 -1.03822 0.00013 -0.00053 0.01017 0.00964 -1.02858 D41 3.13942 -0.00002 -0.00073 0.00825 0.00752 -3.13624 D42 -1.06276 -0.00021 0.00035 0.00010 0.00045 -1.06231 D43 3.13074 -0.00009 0.00044 0.00191 0.00235 3.13309 D44 1.02519 -0.00024 0.00024 -0.00001 0.00023 1.02542 Item Value Threshold Converged? Maximum Force 0.010507 0.002500 NO RMS Force 0.001727 0.001667 NO Maximum Displacement 0.306641 0.010000 NO RMS Displacement 0.071835 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516340 0.000000 3 O 2.393263 1.452283 0.000000 4 C 3.644799 2.372236 1.350208 0.000000 5 O 4.164260 2.684151 2.266981 1.208175 0.000000 6 C 4.727005 3.710080 2.356875 1.526089 2.433382 7 C 6.065821 4.870140 3.686277 2.503280 2.789984 8 O 6.669807 5.481981 4.385802 3.229825 3.345071 9 C 6.979179 5.717856 4.626410 3.423722 3.477297 10 O 8.081827 6.759689 5.742252 4.476792 4.323746 11 O 6.615284 5.455275 4.389350 3.412226 3.631496 12 C 7.751313 6.601911 5.662403 4.740065 4.806168 13 C 7.653577 6.700082 5.839337 5.217948 5.445832 14 H 1.095378 2.151078 3.351754 4.492474 4.798584 15 H 1.094745 2.165077 2.652539 3.954081 4.627328 16 H 1.094754 2.164718 2.658343 3.908425 4.548102 17 H 2.179682 1.095000 2.077496 2.668616 2.706213 18 H 2.181659 1.093426 2.078904 2.593770 2.563347 19 H 4.741334 3.953803 2.584426 2.149316 3.126892 20 H 4.862547 4.006480 2.622482 2.133599 3.107504 21 H 8.002667 6.742939 5.976089 4.962898 4.757815 22 H 8.632308 7.495554 6.451459 5.481318 5.592266 23 H 8.631064 7.682779 6.891934 6.263704 6.404914 24 H 6.897319 5.975425 5.288440 4.802117 4.986503 25 H 7.626481 6.821780 5.827363 5.343524 5.796613 6 7 8 9 10 6 C 0.000000 7 C 1.524010 0.000000 8 O 2.399379 1.206238 0.000000 9 C 2.644648 1.547617 2.373938 0.000000 10 O 3.761572 2.427619 2.787211 1.204098 0.000000 11 O 2.775012 2.396028 3.494721 1.351926 2.272217 12 C 4.223093 3.745367 4.732491 2.372741 2.694991 13 C 4.818910 4.774868 5.887789 3.648497 4.175123 14 H 5.705117 6.969428 7.538891 7.837603 8.900287 15 H 4.848694 6.274342 7.019392 7.057015 8.210304 16 H 4.792391 6.153777 6.619500 7.250440 8.351657 17 H 4.073199 5.101268 5.836799 5.672962 6.674858 18 H 3.998832 4.945565 5.344588 5.903638 6.840309 19 H 1.095188 2.137464 2.567046 3.495056 4.517079 20 H 1.091622 2.186957 3.241475 2.779407 3.969065 21 H 4.704573 4.086091 4.968877 2.665721 2.712614 22 H 4.724682 4.032833 4.869257 2.585544 2.568952 23 H 5.894557 5.748063 6.812867 4.492511 4.806525 24 H 4.707321 4.894899 6.056670 3.963782 4.640290 25 H 4.732143 4.854742 5.979312 3.913595 4.560279 11 12 13 14 15 11 O 0.000000 12 C 1.452921 0.000000 13 C 2.397548 1.515915 0.000000 14 H 7.470486 8.541506 8.414456 0.000000 15 H 6.506701 7.555153 7.259384 1.775140 0.000000 16 H 7.019616 8.261473 8.254007 1.775285 1.775066 17 H 5.257071 6.227456 6.225415 2.521367 2.530426 18 H 5.870367 7.057586 7.350227 2.526614 3.088868 19 H 3.763268 5.204870 5.775909 5.761319 4.918173 20 H 2.421229 3.766993 4.086010 5.875445 4.736135 21 H 2.074487 1.094687 2.180557 8.698736 7.899956 22 H 2.075804 1.093464 2.182936 9.471598 8.438384 23 H 3.354065 2.149136 1.095298 9.344010 8.207861 24 H 2.660434 2.165556 1.094729 7.580782 6.485682 25 H 2.664564 2.165300 1.094881 8.464710 7.138432 16 17 18 19 20 16 H 0.000000 17 H 3.087832 0.000000 18 H 2.530757 1.765592 0.000000 19 H 4.554646 4.563537 4.163860 0.000000 20 H 5.023424 4.233970 4.544318 1.776924 0.000000 21 H 8.581848 6.261876 7.093220 5.742521 4.433601 22 H 9.061067 7.205669 7.915759 5.596586 4.290971 23 H 9.277280 7.131026 8.328741 6.855335 5.176952 24 H 7.593999 5.391296 6.672874 5.702794 3.995197 25 H 8.138639 6.472538 7.550314 5.559683 3.839619 21 22 23 24 25 21 H 0.000000 22 H 1.765331 0.000000 23 H 2.521921 2.526340 0.000000 24 H 2.530860 3.090317 1.774311 0.000000 25 H 3.088991 2.532754 1.774571 1.776398 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.708173 1.028335 -0.253631 2 6 0 -3.515107 0.539036 0.544158 3 8 0 -2.471262 0.190811 -0.403605 4 6 0 -1.364520 -0.371402 0.127525 5 8 0 -1.203382 -0.593702 1.304090 6 6 0 -0.390327 -0.751362 -0.984017 7 6 0 0.795843 -1.516417 -0.409301 8 8 0 0.809124 -2.718922 -0.315405 9 6 0 2.040303 -0.723809 0.057827 10 8 0 3.005765 -1.241820 0.557227 11 8 0 1.892739 0.600415 -0.170999 12 6 0 3.018109 1.431983 0.220178 13 6 0 2.726039 2.847525 -0.236914 14 1 0 -5.520039 1.309360 0.425891 15 1 0 -4.445155 1.904140 -0.855507 16 1 0 -5.077231 0.246909 -0.925684 17 1 0 -3.127202 1.307755 1.220638 18 1 0 -3.749556 -0.342852 1.146559 19 1 0 -0.902604 -1.400776 -1.701841 20 1 0 -0.086869 0.164247 -1.495106 21 1 0 3.133849 1.362115 1.306484 22 1 0 3.924114 1.022745 -0.235172 23 1 0 3.554194 3.505927 0.046538 24 1 0 1.810759 3.229732 0.226349 25 1 0 2.608863 2.893095 -1.324552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1306231 0.4052872 0.3250674 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 808.9772149856 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.205310748 A.U. after 13 cycles Convg = 0.6171D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003252661 RMS 0.000861192 Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.29D-01 RLast= 3.20D-01 DXMaxT set to 9.61D-01 Eigenvalues --- 0.00233 0.00252 0.00608 0.01339 0.01785 Eigenvalues --- 0.02426 0.02468 0.02562 0.02978 0.03345 Eigenvalues --- 0.03721 0.04064 0.05327 0.05348 0.05416 Eigenvalues --- 0.05425 0.05452 0.05464 0.05585 0.05587 Eigenvalues --- 0.05671 0.06900 0.09869 0.11670 0.11740 Eigenvalues --- 0.13349 0.13776 0.13790 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16038 0.21873 Eigenvalues --- 0.21930 0.22029 0.23074 0.24771 0.24997 Eigenvalues --- 0.25000 0.25000 0.25132 0.25376 0.27129 Eigenvalues --- 0.28460 0.28602 0.34313 0.34340 0.34360 Eigenvalues --- 0.34384 0.34390 0.34498 0.34567 0.34596 Eigenvalues --- 0.34600 0.34625 0.34643 0.34672 0.36791 Eigenvalues --- 0.37925 0.45060 0.55953 0.56902 0.78243 Eigenvalues --- 0.84666 0.92021 0.92246 0.978591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.79639 0.09084 0.06065 0.16656 -0.11445 Cosine: 0.910 > 0.670 Length: 0.900 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.14464498 RMS(Int)= 0.00355831 Iteration 2 RMS(Cart)= 0.00658893 RMS(Int)= 0.00005557 Iteration 3 RMS(Cart)= 0.00001509 RMS(Int)= 0.00005497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86547 -0.00006 0.00096 -0.00079 0.00017 2.86564 R2 2.06996 -0.00002 -0.00005 -0.00048 -0.00053 2.06943 R3 2.06877 -0.00001 0.00031 -0.00026 0.00005 2.06882 R4 2.06879 -0.00008 0.00023 -0.00013 0.00011 2.06889 R5 2.74442 -0.00069 -0.00455 0.00569 0.00114 2.74556 R6 2.06925 -0.00004 0.00139 -0.00196 -0.00057 2.06868 R7 2.06628 0.00037 0.00105 0.00022 0.00126 2.06754 R8 2.55152 -0.00282 0.00027 -0.00317 -0.00290 2.54862 R9 2.28312 0.00325 0.00348 0.00111 0.00459 2.28771 R10 2.88389 -0.00100 0.00125 -0.00362 -0.00237 2.88152 R11 2.87996 -0.00086 0.00264 -0.00608 -0.00345 2.87652 R12 2.06961 -0.00069 0.00078 -0.00275 -0.00197 2.06763 R13 2.06287 0.00105 0.00200 0.00233 0.00433 2.06719 R14 2.27946 0.00136 0.00251 0.00044 0.00294 2.28240 R15 2.92457 0.00039 0.00137 0.00003 0.00139 2.92597 R16 2.27542 0.00236 0.00475 -0.00014 0.00461 2.28003 R17 2.55477 -0.00305 0.00113 -0.00349 -0.00236 2.55241 R18 2.74562 -0.00075 -0.00492 0.00647 0.00155 2.74717 R19 2.86466 -0.00013 0.00111 -0.00120 -0.00009 2.86458 R20 2.06866 -0.00002 0.00142 -0.00196 -0.00054 2.06811 R21 2.06635 0.00044 0.00113 -0.00010 0.00103 2.06738 R22 2.06981 0.00001 -0.00005 -0.00034 -0.00039 2.06943 R23 2.06874 -0.00004 0.00029 -0.00033 -0.00004 2.06870 R24 2.06903 -0.00005 0.00019 0.00007 0.00025 2.06928 A1 1.91725 -0.00028 -0.00205 -0.00226 -0.00431 1.91293 A2 1.93732 0.00004 0.00061 -0.00006 0.00054 1.93787 A3 1.93681 -0.00009 -0.00004 0.00198 0.00194 1.93875 A4 1.89008 0.00012 0.00080 -0.00043 0.00037 1.89045 A5 1.89030 0.00014 0.00041 -0.00012 0.00030 1.89060 A6 1.89075 0.00008 0.00031 0.00088 0.00119 1.89194 A7 1.87501 -0.00006 0.00164 -0.00479 -0.00315 1.87187 A8 1.95760 -0.00020 -0.00352 0.00533 0.00185 1.95946 A9 1.96212 -0.00008 -0.00323 0.00224 -0.00096 1.96116 A10 1.89323 0.00023 0.00208 -0.00026 0.00183 1.89507 A11 1.89680 -0.00009 0.00451 -0.00786 -0.00334 1.89347 A12 1.87738 0.00020 -0.00125 0.00477 0.00363 1.88101 A13 2.01782 0.00105 0.00559 0.01128 0.01687 2.03469 A14 2.17610 -0.00037 0.00235 -0.00319 -0.00114 2.17497 A15 1.91815 0.00167 0.00028 0.00719 0.00718 1.92532 A16 2.18750 -0.00114 -0.00249 -0.00183 -0.00462 2.18289 A17 1.92534 -0.00029 0.00459 -0.00900 -0.00437 1.92098 A18 1.90332 -0.00016 0.00137 0.00549 0.00689 1.91021 A19 1.88561 0.00070 -0.00002 -0.00232 -0.00234 1.88327 A20 1.88973 0.00063 -0.00016 0.00684 0.00676 1.89649 A21 1.96195 -0.00083 0.00072 -0.00733 -0.00660 1.95535 A22 1.89708 -0.00005 -0.00688 0.00690 0.00002 1.89710 A23 2.13930 -0.00038 -0.00285 0.00508 0.00227 2.14157 A24 2.07440 0.00027 0.00209 -0.00574 -0.00361 2.07079 A25 2.06942 0.00012 0.00064 0.00040 0.00108 2.07049 A26 2.15269 0.00034 -0.00155 0.00008 -0.00148 2.15121 A27 1.94206 0.00050 0.00151 -0.00514 -0.00365 1.93841 A28 2.18843 -0.00085 0.00003 0.00504 0.00505 2.19349 A29 2.01584 0.00071 0.00620 0.01571 0.02191 2.03775 A30 1.87972 -0.00002 0.00176 -0.00575 -0.00400 1.87571 A31 1.88866 -0.00005 0.00161 -0.00087 0.00075 1.88941 A32 1.89173 0.00007 0.00470 -0.00678 -0.00209 1.88964 A33 1.95972 -0.00007 -0.00363 0.00524 0.00166 1.96137 A34 1.96443 -0.00015 -0.00342 0.00293 -0.00045 1.96398 A35 1.87733 0.00023 -0.00075 0.00464 0.00401 1.88133 A36 1.91517 -0.00016 -0.00134 -0.00210 -0.00343 1.91174 A37 1.93853 -0.00013 0.00009 -0.00047 -0.00038 1.93815 A38 1.93801 -0.00003 -0.00033 0.00272 0.00239 1.94040 A39 1.88891 0.00013 0.00083 -0.00035 0.00048 1.88939 A40 1.88912 0.00009 0.00059 -0.00049 0.00011 1.88923 A41 1.89269 0.00011 0.00022 0.00063 0.00085 1.89354 D1 -3.13489 -0.00013 0.00458 -0.01122 -0.00664 -3.14153 D2 -1.05600 0.00000 0.00615 -0.01149 -0.00533 -1.06133 D3 1.06235 0.00007 -0.00017 0.00026 0.00007 1.06241 D4 -1.04506 -0.00013 0.00463 -0.01326 -0.00863 -1.05369 D5 1.03383 -0.00000 0.00620 -0.01353 -0.00732 1.02651 D6 -3.13101 0.00006 -0.00013 -0.00178 -0.00192 -3.13293 D7 1.05852 -0.00006 0.00541 -0.01087 -0.00546 1.05307 D8 3.13741 0.00007 0.00697 -0.01113 -0.00414 3.13327 D9 -1.02743 0.00013 0.00065 0.00062 0.00126 -1.02617 D10 -3.05054 -0.00012 0.00465 -0.01212 -0.00748 -3.05802 D11 1.11293 0.00002 0.00668 -0.01557 -0.00891 1.10402 D12 -0.92334 -0.00030 0.00438 -0.01682 -0.01240 -0.93574 D13 0.00212 -0.00118 0.02218 -0.04784 -0.02562 -0.02350 D14 3.08881 0.00195 0.03985 -0.00617 0.03364 3.12244 D15 -3.03911 -0.00179 -0.02453 0.01404 -0.01047 -3.04958 D16 -0.96586 -0.00129 -0.02093 0.02038 -0.00060 -0.96646 D17 1.09319 -0.00104 -0.02842 0.03034 0.00191 1.09510 D18 0.04714 0.00139 -0.00678 0.05599 0.04925 0.09639 D19 2.12038 0.00189 -0.00318 0.06233 0.05912 2.17951 D20 -2.10375 0.00214 -0.01068 0.07229 0.06163 -2.04212 D21 1.58552 0.00075 -0.04027 0.16808 0.12782 1.71333 D22 -1.56887 0.00143 -0.03071 0.14331 0.11260 -1.45627 D23 -0.49601 0.00074 -0.04463 0.16251 0.11787 -0.37813 D24 2.63279 0.00141 -0.03507 0.13773 0.10266 2.73545 D25 -2.59190 0.00089 -0.03642 0.15388 0.11746 -2.47445 D26 0.53690 0.00157 -0.02687 0.12911 0.10224 0.63914 D27 3.10467 0.00005 -0.01385 0.04251 0.02865 3.13332 D28 -0.03831 -0.00005 -0.01149 0.02883 0.01736 -0.02096 D29 -0.04920 0.00069 -0.00469 0.01878 0.01407 -0.03513 D30 3.09100 0.00059 -0.00233 0.00510 0.00278 3.09378 D31 -3.12971 -0.00047 -0.02886 0.02188 -0.00695 -3.13666 D32 0.01045 -0.00058 -0.02641 0.00786 -0.01858 -0.00813 D33 3.04474 0.00022 -0.00531 0.01833 0.01301 3.05775 D34 -1.11608 0.00010 -0.00768 0.02076 0.01310 -1.10298 D35 0.91492 0.00038 -0.00503 0.02216 0.01712 0.93204 D36 3.13675 -0.00004 -0.00457 0.00917 0.00460 3.14135 D37 1.04895 -0.00002 -0.00479 0.01126 0.00646 1.05542 D38 -1.05871 -0.00005 -0.00490 0.00893 0.00403 -1.05469 D39 1.05921 0.00008 -0.00555 0.01086 0.00529 1.06450 D40 -1.02858 0.00010 -0.00577 0.01294 0.00715 -1.02143 D41 -3.13624 0.00006 -0.00588 0.01061 0.00471 -3.13153 D42 -1.06231 -0.00006 0.00035 -0.00124 -0.00086 -1.06317 D43 3.13309 -0.00004 0.00013 0.00084 0.00100 3.13409 D44 1.02542 -0.00008 0.00002 -0.00149 -0.00144 1.02398 Item Value Threshold Converged? Maximum Force 0.003253 0.002500 NO RMS Force 0.000861 0.001667 YES Maximum Displacement 0.418954 0.010000 NO RMS Displacement 0.148355 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516431 0.000000 3 O 2.391053 1.452887 0.000000 4 C 3.648774 2.383959 1.348671 0.000000 5 O 4.181232 2.703630 2.267042 1.210602 0.000000 6 C 4.727207 3.720197 2.360477 1.524835 2.431458 7 C 6.066013 4.877848 3.684019 2.496948 2.779911 8 O 6.734061 5.567003 4.431216 3.282748 3.442419 9 C 6.905933 5.634083 4.568071 3.350204 3.336252 10 O 8.026452 6.698158 5.699946 4.426329 4.217625 11 O 6.463675 5.277229 4.272196 3.273766 3.383501 12 C 7.533339 6.356722 5.509275 4.581143 4.516493 13 C 7.329412 6.346998 5.614618 5.001089 5.087944 14 H 1.095097 2.147811 3.348146 4.498347 4.819086 15 H 1.094770 2.165566 2.654042 3.954701 4.632849 16 H 1.094810 2.166231 2.654523 3.909845 4.569591 17 H 2.180841 1.094700 2.079123 2.681352 2.715751 18 H 2.181580 1.094095 2.077510 2.611948 2.603340 19 H 4.754795 3.978675 2.595783 2.152489 3.145778 20 H 4.851465 4.004627 2.627368 2.132445 3.088470 21 H 7.798241 6.509971 5.837307 4.819991 4.472694 22 H 8.437732 7.282610 6.319284 5.347379 5.348051 23 H 8.282449 7.310688 6.661878 6.048354 6.042921 24 H 6.538892 5.578029 5.040087 4.564975 4.593372 25 H 7.291557 6.466204 5.593135 5.121696 5.454262 6 7 8 9 10 6 C 0.000000 7 C 1.522186 0.000000 8 O 2.400507 1.207795 0.000000 9 C 2.640898 1.548355 2.376619 0.000000 10 O 3.760336 2.429403 2.789412 1.206538 0.000000 11 O 2.764712 2.392687 3.493863 1.350678 2.276172 12 C 4.210816 3.753098 4.748357 2.388628 2.727410 13 C 4.779803 4.763807 5.885018 3.654527 4.202472 14 H 5.706959 6.972184 7.618925 7.751417 8.834253 15 H 4.838477 6.262089 7.055320 6.985708 8.153039 16 H 4.796853 6.160165 6.681529 7.198063 8.314511 17 H 4.075476 5.099579 5.918421 5.563682 6.590553 18 H 4.023611 4.971582 5.466626 5.824140 6.785565 19 H 1.094145 2.140096 2.554218 3.513550 4.532584 20 H 1.093911 2.182437 3.219198 2.796035 3.977808 21 H 4.701566 4.096348 4.986921 2.680740 2.747548 22 H 4.718408 4.054346 4.903631 2.611986 2.614298 23 H 5.857754 5.742034 6.817506 4.502503 4.841455 24 H 4.664015 4.873032 6.039266 3.961869 4.658375 25 H 4.681889 4.839811 5.972987 3.918264 4.584212 11 12 13 14 15 11 O 0.000000 12 C 1.453742 0.000000 13 C 2.394656 1.515869 0.000000 14 H 7.290991 8.279262 8.028809 0.000000 15 H 6.370415 7.355674 6.959045 1.775168 0.000000 16 H 6.904255 8.093541 7.997086 1.775297 1.775891 17 H 5.033151 5.916340 5.783800 2.520915 2.529843 18 H 5.688531 6.805915 6.991606 2.522418 3.089375 19 H 3.787259 5.231576 5.781282 5.778396 4.916896 20 H 2.462050 3.797943 4.101443 5.862769 4.714057 21 H 2.075526 1.094399 2.181463 8.448143 7.728926 22 H 2.075402 1.094008 2.182996 9.236464 8.243606 23 H 3.350469 2.146444 1.095094 8.923031 7.883981 24 H 2.659209 2.165228 1.094710 7.153767 6.173885 25 H 2.660920 2.167068 1.095014 8.072070 6.807767 16 17 18 19 20 16 H 0.000000 17 H 3.089571 0.000000 18 H 2.531644 1.768231 0.000000 19 H 4.573235 4.578672 4.206891 0.000000 20 H 5.021561 4.219143 4.556531 1.777948 0.000000 21 H 8.413638 5.978480 6.834703 5.759416 4.488258 22 H 8.924147 6.920620 7.712991 5.643425 4.294677 23 H 9.000256 6.665231 7.947389 6.863161 5.189521 24 H 7.297796 4.905099 6.254006 5.687610 4.037575 25 H 7.882305 6.021513 7.207577 5.570262 3.820063 21 22 23 24 25 21 H 0.000000 22 H 1.768125 0.000000 23 H 2.521967 2.523461 0.000000 24 H 2.529242 3.090342 1.774437 0.000000 25 H 3.090832 2.534242 1.774585 1.777033 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.664869 0.905252 -0.255509 2 6 0 -3.433037 0.531479 0.546019 3 8 0 -2.435926 0.051189 -0.395243 4 6 0 -1.290834 -0.428847 0.131295 5 8 0 -1.038754 -0.461411 1.314913 6 6 0 -0.362564 -0.916193 -0.975923 7 6 0 0.869829 -1.574678 -0.372053 8 8 0 0.976802 -2.771582 -0.250620 9 6 0 2.049740 -0.675558 0.071562 10 8 0 3.061325 -1.108078 0.566896 11 8 0 1.792358 0.625145 -0.185846 12 6 0 2.825592 1.581074 0.177461 13 6 0 2.374900 2.944667 -0.307666 14 1 0 -5.444435 1.274005 0.419425 15 1 0 -4.437396 1.692749 -0.981198 16 1 0 -5.059810 0.039708 -0.797232 17 1 0 -3.016768 1.385733 1.089469 18 1 0 -3.634035 -0.261062 1.273015 19 1 0 -0.886382 -1.652757 -1.592560 20 1 0 -0.103867 -0.056290 -1.600650 21 1 0 2.956987 1.547666 1.263430 22 1 0 3.765277 1.261897 -0.282942 23 1 0 3.131493 3.693366 -0.050280 24 1 0 1.430057 3.236505 0.161899 25 1 0 2.239902 2.953202 -1.394294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0953747 0.4268037 0.3354641 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.9914873951 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.206233191 A.U. after 13 cycles Convg = 0.7405D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005040651 RMS 0.000963477 Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 3.06D-01 DXMaxT set to 9.61D-01 Eigenvalues --- 0.00234 0.00251 0.00275 0.01339 0.02050 Eigenvalues --- 0.02427 0.02466 0.02570 0.03009 0.03210 Eigenvalues --- 0.03715 0.04328 0.05364 0.05403 0.05407 Eigenvalues --- 0.05424 0.05442 0.05486 0.05607 0.05612 Eigenvalues --- 0.05716 0.06886 0.09821 0.11634 0.11723 Eigenvalues --- 0.13360 0.13764 0.13773 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16110 0.21867 Eigenvalues --- 0.21934 0.22063 0.23938 0.24720 0.24997 Eigenvalues --- 0.25000 0.25032 0.25184 0.25595 0.28455 Eigenvalues --- 0.28598 0.31539 0.34330 0.34345 0.34361 Eigenvalues --- 0.34382 0.34390 0.34512 0.34578 0.34598 Eigenvalues --- 0.34624 0.34632 0.34672 0.34724 0.36826 Eigenvalues --- 0.38253 0.49964 0.56503 0.57477 0.77365 Eigenvalues --- 0.84683 0.91974 0.92186 1.066491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.953 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.51988 -0.51988 Cosine: 0.953 > 0.500 Length: 1.049 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.20297136 RMS(Int)= 0.02375008 Iteration 2 RMS(Cart)= 0.10511743 RMS(Int)= 0.00191125 Iteration 3 RMS(Cart)= 0.00279660 RMS(Int)= 0.00008706 Iteration 4 RMS(Cart)= 0.00000509 RMS(Int)= 0.00008704 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86564 -0.00011 0.00009 -0.00070 -0.00061 2.86503 R2 2.06943 0.00025 -0.00028 0.00040 0.00012 2.06956 R3 2.06882 -0.00009 0.00002 -0.00022 -0.00020 2.06862 R4 2.06889 -0.00023 0.00005 -0.00055 -0.00049 2.06840 R5 2.74556 -0.00148 0.00059 0.00475 0.00535 2.75091 R6 2.06868 0.00005 -0.00029 -0.00087 -0.00116 2.06752 R7 2.06754 -0.00000 0.00066 0.00076 0.00141 2.06895 R8 2.54862 -0.00352 -0.00151 -0.00340 -0.00491 2.54371 R9 2.28771 0.00061 0.00238 0.00451 0.00689 2.29460 R10 2.88152 -0.00115 -0.00123 -0.00358 -0.00482 2.87670 R11 2.87652 -0.00024 -0.00179 -0.00248 -0.00427 2.87224 R12 2.06763 -0.00015 -0.00103 -0.00208 -0.00311 2.06453 R13 2.06719 -0.00004 0.00225 0.00350 0.00575 2.07294 R14 2.28240 -0.00102 0.00153 0.00130 0.00283 2.28523 R15 2.92597 -0.00020 0.00072 0.00973 0.01046 2.93642 R16 2.28003 -0.00181 0.00240 0.00140 0.00380 2.28383 R17 2.55241 -0.00433 -0.00123 -0.00355 -0.00478 2.54764 R18 2.74717 -0.00191 0.00081 0.00461 0.00542 2.75259 R19 2.86458 -0.00016 -0.00005 -0.00125 -0.00130 2.86328 R20 2.06811 0.00007 -0.00028 -0.00077 -0.00105 2.06707 R21 2.06738 0.00018 0.00053 0.00102 0.00155 2.06893 R22 2.06943 0.00022 -0.00020 0.00047 0.00027 2.06970 R23 2.06870 -0.00011 -0.00002 -0.00039 -0.00041 2.06829 R24 2.06928 -0.00021 0.00013 -0.00032 -0.00019 2.06909 A1 1.91293 0.00033 -0.00224 -0.00005 -0.00230 1.91064 A2 1.93787 -0.00007 0.00028 -0.00062 -0.00034 1.93753 A3 1.93875 -0.00044 0.00101 -0.00131 -0.00030 1.93845 A4 1.89045 -0.00005 0.00019 0.00032 0.00051 1.89096 A5 1.89060 0.00007 0.00016 0.00074 0.00090 1.89150 A6 1.89194 0.00017 0.00062 0.00100 0.00161 1.89356 A7 1.87187 0.00044 -0.00164 -0.00158 -0.00322 1.86864 A8 1.95946 -0.00023 0.00096 0.00107 0.00203 1.96149 A9 1.96116 -0.00013 -0.00050 0.00033 -0.00018 1.96098 A10 1.89507 -0.00019 0.00095 -0.00157 -0.00061 1.89445 A11 1.89347 0.00003 -0.00173 -0.00088 -0.00263 1.89084 A12 1.88101 0.00008 0.00189 0.00245 0.00433 1.88534 A13 2.03469 -0.00344 0.00877 0.00002 0.00879 2.04348 A14 2.17497 -0.00001 -0.00059 0.00057 -0.00045 2.17452 A15 1.92532 0.00101 0.00373 0.00926 0.01257 1.93789 A16 2.18289 -0.00100 -0.00240 -0.00958 -0.01241 2.17048 A17 1.92098 0.00008 -0.00227 -0.00741 -0.00987 1.91111 A18 1.91021 0.00023 0.00358 0.01692 0.02049 1.93070 A19 1.88327 0.00022 -0.00121 -0.00708 -0.00859 1.87469 A20 1.89649 0.00009 0.00351 0.00898 0.01250 1.90899 A21 1.95535 -0.00064 -0.00343 -0.01401 -0.01764 1.93771 A22 1.89710 0.00004 0.00001 0.00338 0.00348 1.90058 A23 2.14157 -0.00040 0.00118 0.00400 0.00507 2.14664 A24 2.07079 0.00024 -0.00188 -0.00732 -0.00931 2.06148 A25 2.07049 0.00019 0.00056 0.00413 0.00458 2.07507 A26 2.15121 0.00094 -0.00077 0.00339 0.00259 2.15380 A27 1.93841 0.00118 -0.00190 -0.00294 -0.00486 1.93355 A28 2.19349 -0.00212 0.00263 -0.00050 0.00211 2.19559 A29 2.03775 -0.00504 0.01139 -0.00102 0.01037 2.04812 A30 1.87571 0.00055 -0.00208 -0.00209 -0.00418 1.87154 A31 1.88941 -0.00032 0.00039 -0.00244 -0.00205 1.88735 A32 1.88964 0.00003 -0.00109 -0.00063 -0.00172 1.88792 A33 1.96137 -0.00026 0.00086 -0.00012 0.00073 1.96211 A34 1.96398 -0.00017 -0.00023 0.00107 0.00082 1.96481 A35 1.88133 0.00016 0.00208 0.00397 0.00605 1.88738 A36 1.91174 0.00034 -0.00178 0.00060 -0.00118 1.91055 A37 1.93815 -0.00023 -0.00020 -0.00241 -0.00261 1.93554 A38 1.94040 -0.00045 0.00124 -0.00101 0.00023 1.94063 A39 1.88939 0.00001 0.00025 0.00099 0.00123 1.89062 A40 1.88923 0.00007 0.00006 0.00050 0.00056 1.88979 A41 1.89354 0.00027 0.00044 0.00146 0.00190 1.89544 D1 -3.14153 0.00009 -0.00345 0.00009 -0.00337 3.13829 D2 -1.06133 0.00001 -0.00277 -0.00223 -0.00501 -1.06634 D3 1.06241 -0.00015 0.00004 0.00200 0.00203 1.06445 D4 -1.05369 0.00020 -0.00449 0.00006 -0.00442 -1.05812 D5 1.02651 0.00011 -0.00380 -0.00226 -0.00606 1.02045 D6 -3.13293 -0.00005 -0.00100 0.00197 0.00097 -3.13196 D7 1.05307 0.00007 -0.00284 0.00002 -0.00281 1.05026 D8 3.13327 -0.00001 -0.00215 -0.00230 -0.00445 3.12882 D9 -1.02617 -0.00017 0.00065 0.00193 0.00259 -1.02358 D10 -3.05802 -0.00021 -0.00389 -0.02136 -0.02525 -3.08328 D11 1.10402 -0.00009 -0.00463 -0.02082 -0.02546 1.07856 D12 -0.93574 -0.00009 -0.00645 -0.02239 -0.02883 -0.96457 D13 -0.02350 0.00021 -0.01332 0.02265 0.00939 -0.01411 D14 3.12244 0.00027 0.01749 -0.03755 -0.02012 3.10232 D15 -3.04958 -0.00020 -0.00544 0.06533 0.05991 -2.98968 D16 -0.96646 0.00010 -0.00031 0.08228 0.08196 -0.88450 D17 1.09510 0.00040 0.00099 0.09166 0.09257 1.18767 D18 0.09639 -0.00015 0.02560 0.00477 0.03043 0.12682 D19 2.17951 0.00015 0.03074 0.02171 0.05249 2.23200 D20 -2.04212 0.00046 0.03204 0.03109 0.06310 -1.97902 D21 1.71333 0.00050 0.06645 0.22114 0.28749 2.00083 D22 -1.45627 0.00159 0.05854 0.25576 0.31420 -1.14207 D23 -0.37813 0.00012 0.06128 0.19939 0.26063 -0.11751 D24 2.73545 0.00121 0.05337 0.23400 0.28734 3.02279 D25 -2.47445 0.00041 0.06106 0.19797 0.25916 -2.21528 D26 0.63914 0.00150 0.05315 0.23259 0.28587 0.92501 D27 3.13332 -0.00053 0.01489 0.00829 0.02318 -3.12668 D28 -0.02096 -0.00033 0.00902 0.00448 0.01351 -0.00745 D29 -0.03513 0.00051 0.00731 0.04148 0.04879 0.01366 D30 3.09378 0.00071 0.00145 0.03767 0.03912 3.13290 D31 -3.13666 -0.00051 -0.00361 -0.00865 -0.01225 3.13427 D32 -0.00813 -0.00027 -0.00966 -0.01254 -0.02221 -0.03034 D33 3.05775 0.00033 0.00676 0.03294 0.03970 3.09745 D34 -1.10298 0.00016 0.00681 0.03018 0.03700 -1.06598 D35 0.93204 0.00020 0.00890 0.03323 0.04212 0.97415 D36 3.14135 -0.00015 0.00239 -0.00394 -0.00154 3.13980 D37 1.05542 -0.00025 0.00336 -0.00404 -0.00069 1.05473 D38 -1.05469 -0.00012 0.00209 -0.00357 -0.00148 -1.05616 D39 1.06450 0.00003 0.00275 0.00048 0.00324 1.06774 D40 -1.02143 -0.00006 0.00372 0.00038 0.00410 -1.01733 D41 -3.13153 0.00006 0.00245 0.00085 0.00331 -3.12823 D42 -1.06317 0.00014 -0.00045 -0.00544 -0.00588 -1.06905 D43 3.13409 0.00004 0.00052 -0.00554 -0.00503 3.12906 D44 1.02398 0.00017 -0.00075 -0.00506 -0.00582 1.01817 Item Value Threshold Converged? Maximum Force 0.005041 0.002500 NO RMS Force 0.000963 0.001667 YES Maximum Displacement 0.937484 0.010000 NO RMS Displacement 0.304088 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516110 0.000000 3 O 2.390201 1.455717 0.000000 4 C 3.650025 2.390663 1.346075 0.000000 5 O 4.190274 2.714462 2.267627 1.214248 0.000000 6 C 4.731739 3.729344 2.366463 1.522286 2.424499 7 C 6.053515 4.867553 3.674756 2.484372 2.753000 8 O 6.813681 5.680685 4.504325 3.393967 3.612962 9 C 6.745879 5.423210 4.430716 3.149840 2.976632 10 O 7.880543 6.510732 5.584826 4.270455 3.921637 11 O 6.169574 4.882857 4.013911 2.905784 2.755687 12 C 7.124525 5.829603 5.187682 4.171150 3.789842 13 C 6.763037 5.635422 5.183346 4.492283 4.237272 14 H 1.095162 2.145903 3.347393 4.501703 4.830968 15 H 1.094665 2.164960 2.653638 3.947093 4.629899 16 H 1.094549 2.165535 2.650712 3.913446 4.584035 17 H 2.181514 1.094085 2.080669 2.678954 2.712058 18 H 2.181741 1.094843 2.078611 2.630521 2.633281 19 H 4.744299 3.981222 2.590134 2.163876 3.166910 20 H 4.901324 4.046339 2.671478 2.126037 3.060028 21 H 7.405677 6.010894 5.542110 4.452457 3.780651 22 H 8.058137 6.797757 6.025336 4.975019 4.697874 23 H 7.669129 6.559132 6.220064 5.542287 5.185492 24 H 5.921356 4.797552 4.574330 4.031863 3.698908 25 H 6.720173 5.754919 5.151287 4.606223 4.637568 6 7 8 9 10 6 C 0.000000 7 C 1.519925 0.000000 8 O 2.402983 1.209292 0.000000 9 C 2.636405 1.553888 2.385960 0.000000 10 O 3.759897 2.437806 2.804004 1.208549 0.000000 11 O 2.749704 2.391407 3.496425 1.348150 2.276877 12 C 4.196434 3.760564 4.763586 2.396558 2.742437 13 C 4.745670 4.757856 5.887607 3.655862 4.215025 14 H 5.712036 6.958358 7.717565 7.555388 8.651413 15 H 4.843274 6.258618 7.109816 6.886582 8.064890 16 H 4.796706 6.138076 6.740827 7.050144 8.177138 17 H 4.084255 5.096796 6.044280 5.338541 6.391622 18 H 4.030964 4.949951 5.608506 5.548216 6.532975 19 H 1.092501 2.146069 2.543800 3.547113 4.567823 20 H 1.096954 2.170186 3.152782 2.870069 4.025984 21 H 4.689865 4.093720 4.980995 2.673893 2.743325 22 H 4.708667 4.078989 4.949950 2.638149 2.655842 23 H 5.825611 5.740439 6.826356 4.507458 4.859678 24 H 4.620607 4.846940 6.010386 3.945815 4.650954 25 H 4.643080 4.839697 5.990460 3.927370 4.606209 11 12 13 14 15 11 O 0.000000 12 C 1.456608 0.000000 13 C 2.392708 1.515183 0.000000 14 H 6.933116 7.769365 7.324155 0.000000 15 H 6.176204 7.076274 6.548635 1.775463 0.000000 16 H 6.649791 7.745673 7.529758 1.775714 1.776628 17 H 4.585144 5.297771 4.917488 2.521862 2.528488 18 H 5.204493 6.161263 6.160645 2.521160 3.089445 19 H 3.824484 5.276225 5.815309 5.770759 4.898583 20 H 2.623481 3.961892 4.287794 5.910158 4.766314 21 H 2.076097 1.093845 2.180944 7.954750 7.494646 22 H 2.077244 1.094831 2.183598 8.758056 7.958256 23 H 3.349461 2.145085 1.095236 8.146740 7.438493 24 H 2.653127 2.162592 1.094491 6.389561 5.759678 25 H 2.658304 2.166551 1.094914 7.366280 6.350206 16 17 18 19 20 16 H 0.000000 17 H 3.089370 0.000000 18 H 2.530291 1.771127 0.000000 19 H 4.559862 4.579020 4.218095 0.000000 20 H 5.072746 4.249551 4.591546 1.781307 0.000000 21 H 8.042114 5.441697 6.171687 5.756464 4.677366 22 H 8.627656 6.322216 7.144676 5.735606 4.389851 23 H 8.491865 5.752944 7.058605 6.900262 5.368610 24 H 6.759461 3.978080 5.319850 5.665220 4.272967 25 H 7.447735 5.118472 6.426755 5.647250 3.957426 21 22 23 24 25 21 H 0.000000 22 H 1.772231 0.000000 23 H 2.521881 2.525146 0.000000 24 H 2.525152 3.089418 1.775163 0.000000 25 H 3.090191 2.532873 1.774975 1.777988 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.602186 0.536759 -0.165676 2 6 0 -3.254836 0.486005 0.527623 3 8 0 -2.345293 -0.226481 -0.357932 4 6 0 -1.097475 -0.448940 0.095258 5 8 0 -0.681870 -0.085621 1.176771 6 6 0 -0.284296 -1.248240 -0.913312 7 6 0 1.035890 -1.663889 -0.285206 8 8 0 1.328023 -2.817273 -0.068982 9 6 0 2.050770 -0.549068 0.091307 10 8 0 3.132943 -0.772194 0.580907 11 8 0 1.565684 0.667409 -0.228668 12 6 0 2.401460 1.821621 0.072957 13 6 0 1.671224 3.049040 -0.432986 14 1 0 -5.320639 1.064052 0.470852 15 1 0 -4.532686 1.068158 -1.120179 16 1 0 -4.984713 -0.470887 -0.356360 17 1 0 -2.846060 1.482966 0.717340 18 1 0 -3.297223 -0.049845 1.481431 19 1 0 -0.831792 -2.139269 -1.229340 20 1 0 -0.119436 -0.604445 -1.786042 21 1 0 2.565659 1.849931 1.154037 22 1 0 3.370793 1.678181 -0.415378 23 1 0 2.269177 3.942152 -0.222405 24 1 0 0.701972 3.158953 0.063383 25 1 0 1.505756 2.993599 -1.513904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0749280 0.4754012 0.3579178 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 825.8656618133 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.204902224 A.U. after 15 cycles Convg = 0.7154D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010868792 RMS 0.002762687 Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.60D+00 RLast= 7.23D-01 DXMaxT set to 4.80D-01 Eigenvalues --- 0.00234 0.00252 0.00918 0.01365 0.02115 Eigenvalues --- 0.02426 0.02466 0.02803 0.03184 0.03466 Eigenvalues --- 0.03715 0.04515 0.05391 0.05400 0.05423 Eigenvalues --- 0.05425 0.05438 0.05510 0.05622 0.05629 Eigenvalues --- 0.06006 0.07099 0.09719 0.11626 0.11714 Eigenvalues --- 0.13625 0.13745 0.13771 0.15971 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16100 0.21941 Eigenvalues --- 0.22062 0.22786 0.23966 0.24994 0.25000 Eigenvalues --- 0.25032 0.25161 0.25379 0.27545 0.28466 Eigenvalues --- 0.28602 0.31638 0.34331 0.34344 0.34357 Eigenvalues --- 0.34382 0.34390 0.34499 0.34577 0.34597 Eigenvalues --- 0.34625 0.34628 0.34670 0.34685 0.36863 Eigenvalues --- 0.38246 0.48879 0.56375 0.57209 0.76207 Eigenvalues --- 0.84667 0.91972 0.92173 1.053871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.21390 0.33755 0.15435 0.23881 0.05918 DIIS coeff's: 0.00147 -0.00525 Cosine: 0.976 > 0.560 Length: 1.360 GDIIS step was calculated using 7 of the last 7 vectors. Maximum step size ( 0.480) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.21727377 RMS(Int)= 0.00864087 Iteration 2 RMS(Cart)= 0.01228034 RMS(Int)= 0.00005987 Iteration 3 RMS(Cart)= 0.00011210 RMS(Int)= 0.00004213 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86503 0.00003 0.00069 -0.00009 0.00060 2.86563 R2 2.06956 0.00025 0.00014 0.00013 0.00027 2.06982 R3 2.06862 -0.00006 0.00009 -0.00008 0.00001 2.06863 R4 2.06840 -0.00013 0.00017 -0.00017 -0.00000 2.06839 R5 2.75091 -0.00296 -0.00752 0.00091 -0.00661 2.74429 R6 2.06752 0.00024 0.00125 -0.00022 0.00103 2.06855 R7 2.06895 -0.00047 -0.00091 0.00001 -0.00090 2.06806 R8 2.54371 -0.00328 0.00092 -0.00125 -0.00033 2.54339 R9 2.29460 -0.00414 -0.00448 0.00070 -0.00378 2.29081 R10 2.87670 0.00343 0.00215 0.00040 0.00255 2.87925 R11 2.87224 0.00292 0.00300 0.00027 0.00327 2.87552 R12 2.06453 0.00019 0.00251 -0.00062 0.00189 2.06642 R13 2.07294 -0.00027 -0.00418 0.00089 -0.00328 2.06966 R14 2.28523 -0.00341 -0.00211 0.00010 -0.00200 2.28323 R15 2.93642 0.00021 -0.01074 0.00282 -0.00792 2.92851 R16 2.28383 -0.00467 -0.00282 0.00004 -0.00278 2.28105 R17 2.54764 -0.00573 0.00057 -0.00164 -0.00106 2.54657 R18 2.75259 -0.00430 -0.00796 0.00062 -0.00734 2.74524 R19 2.86328 0.00006 0.00120 -0.00021 0.00099 2.86427 R20 2.06707 0.00017 0.00119 -0.00023 0.00096 2.06803 R21 2.06893 -0.00020 -0.00082 0.00016 -0.00066 2.06827 R22 2.06970 0.00022 -0.00002 0.00015 0.00014 2.06983 R23 2.06829 -0.00006 0.00024 -0.00012 0.00011 2.06840 R24 2.06909 -0.00012 -0.00006 -0.00011 -0.00016 2.06892 A1 1.91064 0.00060 0.00214 0.00052 0.00266 1.91330 A2 1.93753 0.00001 0.00018 -0.00010 0.00008 1.93761 A3 1.93845 -0.00040 -0.00084 -0.00065 -0.00149 1.93697 A4 1.89096 -0.00019 -0.00003 0.00003 -0.00000 1.89096 A5 1.89150 -0.00009 -0.00036 0.00005 -0.00031 1.89119 A6 1.89356 0.00006 -0.00113 0.00017 -0.00096 1.89260 A7 1.86864 0.00090 0.00391 0.00031 0.00422 1.87287 A8 1.96149 -0.00030 -0.00318 -0.00008 -0.00324 1.95825 A9 1.96098 -0.00005 -0.00078 0.00004 -0.00070 1.96028 A10 1.89445 -0.00030 0.00014 -0.00023 -0.00010 1.89435 A11 1.89084 -0.00016 0.00401 -0.00037 0.00364 1.89448 A12 1.88534 -0.00010 -0.00381 0.00029 -0.00349 1.88185 A13 2.04348 -0.00580 -0.01042 -0.00113 -0.01155 2.03194 A14 2.17452 -0.00271 0.00024 -0.00163 -0.00120 2.17332 A15 1.93789 -0.00316 -0.00814 0.00091 -0.00704 1.93085 A16 2.17048 0.00586 0.00765 0.00063 0.00848 2.17896 A17 1.91111 0.01087 0.00903 0.00576 0.01488 1.92598 A18 1.93070 -0.00703 -0.01386 -0.00412 -0.01794 1.91276 A19 1.87469 0.00184 0.00658 0.00441 0.01113 1.88582 A20 1.90899 -0.00182 -0.00946 0.00015 -0.00929 1.89970 A21 1.93771 -0.00470 0.01160 -0.00553 0.00611 1.94382 A22 1.90058 0.00073 -0.00440 -0.00074 -0.00518 1.89540 A23 2.14664 -0.00427 -0.00516 -0.00192 -0.00701 2.13962 A24 2.06148 0.00767 0.00837 0.00257 0.01101 2.07249 A25 2.07507 -0.00341 -0.00345 -0.00066 -0.00403 2.07103 A26 2.15380 -0.00266 -0.00132 -0.00094 -0.00223 2.15157 A27 1.93355 0.00657 0.00624 0.00294 0.00921 1.94276 A28 2.19559 -0.00396 -0.00481 -0.00233 -0.00711 2.18849 A29 2.04812 -0.00776 -0.01359 -0.00206 -0.01565 2.03247 A30 1.87154 0.00070 0.00463 0.00003 0.00466 1.87620 A31 1.88735 -0.00039 0.00085 -0.00093 -0.00008 1.88727 A32 1.88792 0.00019 0.00339 0.00038 0.00377 1.89169 A33 1.96211 -0.00025 -0.00232 -0.00042 -0.00272 1.95939 A34 1.96481 -0.00019 -0.00154 0.00021 -0.00130 1.96351 A35 1.88738 -0.00004 -0.00467 0.00069 -0.00395 1.88343 A36 1.91055 0.00064 0.00143 0.00081 0.00224 1.91279 A37 1.93554 -0.00037 0.00149 -0.00090 0.00059 1.93613 A38 1.94063 -0.00040 -0.00134 -0.00052 -0.00186 1.93877 A39 1.89062 -0.00003 -0.00046 0.00028 -0.00017 1.89045 A40 1.88979 -0.00007 -0.00000 0.00003 0.00002 1.88981 A41 1.89544 0.00024 -0.00116 0.00034 -0.00082 1.89462 D1 3.13829 0.00007 0.00549 0.00037 0.00586 -3.13904 D2 -1.06634 0.00011 0.00631 0.00025 0.00657 -1.05977 D3 1.06445 -0.00028 -0.00151 0.00061 -0.00091 1.06354 D4 -1.05812 0.00024 0.00695 0.00067 0.00763 -1.05049 D5 1.02045 0.00027 0.00777 0.00055 0.00833 1.02878 D6 -3.13196 -0.00012 -0.00004 0.00091 0.00085 -3.13110 D7 1.05026 0.00005 0.00509 0.00038 0.00546 1.05572 D8 3.12882 0.00008 0.00591 0.00025 0.00617 3.13499 D9 -1.02358 -0.00031 -0.00191 0.00061 -0.00131 -1.02489 D10 -3.08328 -0.00015 0.01859 -0.00598 0.01262 -3.07066 D11 1.07856 -0.00014 0.02003 -0.00594 0.01409 1.09265 D12 -0.96457 0.00022 0.02227 -0.00596 0.01629 -0.94828 D13 -0.01411 0.00050 0.00559 -0.00047 0.00508 -0.00903 D14 3.10232 0.00031 0.02326 -0.00406 0.01924 3.12156 D15 -2.98968 -0.00071 -0.04612 0.00072 -0.04537 -3.03504 D16 -0.88450 -0.00040 -0.06081 0.00201 -0.05879 -0.94329 D17 1.18767 -0.00238 -0.07000 0.00145 -0.06855 1.11912 D18 0.12682 -0.00106 -0.02843 -0.00290 -0.03132 0.09550 D19 2.23200 -0.00075 -0.04312 -0.00160 -0.04475 2.18725 D20 -1.97902 -0.00272 -0.05231 -0.00216 -0.05450 -2.03352 D21 2.00083 -0.00536 -0.21872 0.02351 -0.19516 1.80567 D22 -1.14207 -0.00735 -0.21785 0.01412 -0.20367 -1.34573 D23 -0.11751 -0.00237 -0.20135 0.02488 -0.17645 -0.29395 D24 3.02279 -0.00436 -0.20048 0.01549 -0.18495 2.83783 D25 -2.21528 0.00087 -0.19692 0.02919 -0.16781 -2.38310 D26 0.92501 -0.00112 -0.19605 0.01980 -0.17632 0.74869 D27 -3.12668 -0.00095 -0.03119 0.00069 -0.03048 3.12602 D28 -0.00745 -0.00390 -0.02079 -0.01492 -0.03572 -0.04317 D29 0.01366 -0.00285 -0.03036 -0.00830 -0.03865 -0.02499 D30 3.13290 -0.00580 -0.01995 -0.02392 -0.04389 3.08901 D31 3.13427 0.00095 -0.00288 0.00519 0.00228 3.13655 D32 -0.03034 -0.00206 0.00781 -0.01086 -0.00301 -0.03335 D33 3.09745 0.00029 -0.02847 0.00980 -0.01867 3.07878 D34 -1.06598 0.00016 -0.02809 0.00880 -0.01929 -1.08527 D35 0.97415 0.00000 -0.03131 0.00932 -0.02198 0.95217 D36 3.13980 -0.00024 -0.00267 -0.00218 -0.00485 3.13495 D37 1.05473 -0.00039 -0.00395 -0.00249 -0.00644 1.04829 D38 -1.05616 -0.00017 -0.00259 -0.00195 -0.00454 -1.06070 D39 1.06774 -0.00006 -0.00532 -0.00082 -0.00615 1.06159 D40 -1.01733 -0.00021 -0.00660 -0.00112 -0.00774 -1.02507 D41 -3.12823 0.00001 -0.00524 -0.00059 -0.00584 -3.13407 D42 -1.06905 0.00033 0.00362 -0.00157 0.00205 -1.06700 D43 3.12906 0.00018 0.00233 -0.00188 0.00046 3.12952 D44 1.01817 0.00040 0.00369 -0.00134 0.00236 1.02053 Item Value Threshold Converged? Maximum Force 0.010869 0.002500 NO RMS Force 0.002763 0.001667 NO Maximum Displacement 0.667463 0.010000 NO RMS Displacement 0.218805 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516427 0.000000 3 O 2.391394 1.452218 0.000000 4 C 3.645718 2.379036 1.345903 0.000000 5 O 4.175094 2.696061 2.265014 1.212246 0.000000 6 C 4.730496 3.718635 2.361763 1.523634 2.429326 7 C 6.067517 4.875326 3.685308 2.499891 2.781515 8 O 6.766034 5.605563 4.457647 3.325120 3.508192 9 C 6.858276 5.565498 4.529905 3.292803 3.232792 10 O 7.980295 6.633713 5.666383 4.380008 4.128960 11 O 6.390561 5.170276 4.213787 3.181723 3.220858 12 C 7.429569 6.210930 5.434105 4.471800 4.313841 13 C 7.202601 6.169606 5.528223 4.878517 4.862425 14 H 1.095303 2.148229 3.348542 4.494773 4.811294 15 H 1.094669 2.165300 2.652978 3.947898 4.624861 16 H 1.094547 2.164749 2.654806 3.910536 4.566369 17 H 2.179930 1.094627 2.077973 2.671053 2.702776 18 H 2.181163 1.094370 2.077873 2.612850 2.599837 19 H 4.755753 3.975428 2.591355 2.152819 3.147678 20 H 4.870679 4.016781 2.643538 2.134247 3.087095 21 H 7.676753 6.349650 5.749766 4.702473 4.255816 22 H 8.350824 7.155672 6.258591 5.255202 5.171480 23 H 8.139980 7.116884 6.569328 5.921058 5.805515 24 H 6.386775 5.373482 4.934222 4.425767 4.348571 25 H 7.189691 6.313306 5.526243 5.017378 5.257066 6 7 8 9 10 6 C 0.000000 7 C 1.521657 0.000000 8 O 2.399141 1.208232 0.000000 9 C 2.642931 1.549699 2.378553 0.000000 10 O 3.762516 2.431317 2.792081 1.207078 0.000000 11 O 2.772939 2.394908 3.495353 1.347587 2.270942 12 C 4.218761 3.751594 4.744429 2.381271 2.712580 13 C 4.796136 4.767807 5.887475 3.649710 4.189676 14 H 5.709030 6.972113 7.657403 7.688730 8.772177 15 H 4.839836 6.262905 7.075480 6.954768 8.123861 16 H 4.804280 6.164563 6.711307 7.162212 8.278713 17 H 4.069063 5.093445 5.957067 5.481393 6.513890 18 H 4.023460 4.969187 5.518052 5.738340 6.702424 19 H 1.093502 2.141521 2.543558 3.530685 4.548111 20 H 1.095216 2.174768 3.193245 2.822018 3.996864 21 H 4.695300 4.083140 4.969220 2.663710 2.724499 22 H 4.734027 4.059751 4.907175 2.613885 2.605740 23 H 5.873310 5.744955 6.818217 4.497267 4.826890 24 H 4.667363 4.867168 6.031729 3.948479 4.640640 25 H 4.713390 4.854762 5.988052 3.921306 4.577433 11 12 13 14 15 11 O 0.000000 12 C 1.452721 0.000000 13 C 2.394136 1.515708 0.000000 14 H 7.194000 8.138550 7.853307 0.000000 15 H 6.323762 7.291292 6.878457 1.775580 0.000000 16 H 6.852098 8.017221 7.910666 1.775628 1.776018 17 H 4.898567 5.731739 5.547302 2.519714 2.529290 18 H 5.558758 6.625061 6.778763 2.522645 3.088958 19 H 3.816447 5.264469 5.829507 5.779942 4.913324 20 H 2.521864 3.865851 4.188580 5.879725 4.731882 21 H 2.073052 1.094353 2.179885 8.288647 7.658412 22 H 2.076361 1.094480 2.182881 9.113418 8.186575 23 H 3.350417 2.147233 1.095309 8.723522 7.794283 24 H 2.653908 2.163521 1.094550 6.951051 6.079807 25 H 2.662025 2.165618 1.094827 7.923267 6.738391 16 17 18 19 20 16 H 0.000000 17 H 3.087772 0.000000 18 H 2.528908 1.768938 0.000000 19 H 4.579124 4.570996 4.207669 0.000000 20 H 5.045946 4.224003 4.568462 1.777403 0.000000 21 H 8.306803 5.795595 6.623770 5.761341 4.553216 22 H 8.871339 6.749081 7.559480 5.696772 4.348610 23 H 8.900462 6.409858 7.710673 6.911896 5.276218 24 H 7.179718 4.644321 6.006559 5.708752 4.127270 25 H 7.832957 5.797986 7.033619 5.650404 3.905792 21 22 23 24 25 21 H 0.000000 22 H 1.769822 0.000000 23 H 2.520093 2.525573 0.000000 24 H 2.526826 3.089223 1.775161 0.000000 25 H 3.088708 2.531231 1.774978 1.777442 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.651858 0.820273 -0.232966 2 6 0 -3.377938 0.539845 0.540364 3 8 0 -2.421893 -0.028415 -0.393443 4 6 0 -1.244842 -0.427415 0.123088 5 8 0 -0.940800 -0.333594 1.292830 6 6 0 -0.357711 -1.025490 -0.961701 7 6 0 0.906432 -1.610109 -0.348836 8 8 0 1.065439 -2.797765 -0.193870 9 6 0 2.040452 -0.645874 0.082227 10 8 0 3.069782 -1.019178 0.590321 11 8 0 1.735924 0.632610 -0.215654 12 6 0 2.723143 1.634499 0.147684 13 6 0 2.220409 2.973056 -0.355201 14 1 0 -5.401340 1.254117 0.437665 15 1 0 -4.468599 1.527375 -1.048272 16 1 0 -5.062392 -0.100560 -0.659067 17 1 0 -2.946268 1.449361 0.970076 18 1 0 -3.534967 -0.173694 1.355133 19 1 0 -0.899146 -1.821152 -1.480851 20 1 0 -0.123122 -0.234855 -1.682369 21 1 0 2.840789 1.617887 1.235568 22 1 0 3.681730 1.352458 -0.298914 23 1 0 2.938473 3.757353 -0.092593 24 1 0 1.256111 3.223888 0.097849 25 1 0 2.102581 2.965843 -1.443645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0870769 0.4387464 0.3413838 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 816.1761318523 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.206795188 A.U. after 15 cycles Convg = 0.7453D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003223637 RMS 0.000636342 Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.96D-01 RLast= 4.80D-01 DXMaxT set to 4.80D-01 Eigenvalues --- 0.00234 0.00252 0.00878 0.01360 0.02045 Eigenvalues --- 0.02418 0.02459 0.02629 0.03256 0.03644 Eigenvalues --- 0.03744 0.04838 0.05365 0.05412 0.05432 Eigenvalues --- 0.05442 0.05452 0.05529 0.05607 0.05613 Eigenvalues --- 0.06017 0.07054 0.09793 0.11670 0.11721 Eigenvalues --- 0.13675 0.13766 0.13826 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.16084 0.21941 Eigenvalues --- 0.21998 0.22701 0.24472 0.24962 0.25000 Eigenvalues --- 0.25039 0.25189 0.25678 0.28164 0.28451 Eigenvalues --- 0.28610 0.32152 0.34329 0.34351 0.34355 Eigenvalues --- 0.34388 0.34449 0.34562 0.34576 0.34597 Eigenvalues --- 0.34613 0.34628 0.34662 0.34727 0.36853 Eigenvalues --- 0.38508 0.44605 0.56167 0.56876 0.75776 Eigenvalues --- 0.84671 0.92026 0.92150 1.009531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.491 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.25748 0.04250 -0.31891 0.01893 Cosine: 0.978 > 0.710 Length: 1.206 GDIIS step was calculated using 4 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06783308 RMS(Int)= 0.00089807 Iteration 2 RMS(Cart)= 0.00162347 RMS(Int)= 0.00001324 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001322 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86563 -0.00001 -0.00003 0.00050 0.00047 2.86610 R2 2.06982 0.00007 0.00012 0.00013 0.00024 2.07006 R3 2.06863 -0.00002 -0.00006 -0.00004 -0.00009 2.06853 R4 2.06839 -0.00003 -0.00015 -0.00002 -0.00017 2.06823 R5 2.74429 -0.00097 -0.00012 -0.00311 -0.00323 2.74107 R6 2.06855 0.00005 -0.00007 0.00026 0.00019 2.06873 R7 2.06806 -0.00021 0.00017 -0.00083 -0.00066 2.06740 R8 2.54339 -0.00182 -0.00150 -0.00396 -0.00546 2.53792 R9 2.29081 -0.00096 0.00101 -0.00075 0.00026 2.29107 R10 2.87925 -0.00087 -0.00074 -0.00229 -0.00304 2.87622 R11 2.87552 -0.00032 -0.00037 -0.00079 -0.00116 2.87436 R12 2.06642 0.00010 -0.00041 0.00041 0.00001 2.06642 R13 2.06966 -0.00013 0.00080 0.00034 0.00114 2.07080 R14 2.28323 -0.00146 0.00028 -0.00139 -0.00111 2.28212 R15 2.92851 -0.00131 0.00107 -0.00349 -0.00241 2.92609 R16 2.28105 -0.00200 0.00034 -0.00171 -0.00137 2.27967 R17 2.54657 -0.00216 -0.00166 -0.00445 -0.00611 2.54046 R18 2.74524 -0.00135 -0.00030 -0.00422 -0.00451 2.74073 R19 2.86427 0.00011 -0.00013 0.00118 0.00105 2.86533 R20 2.06803 0.00004 -0.00006 0.00014 0.00008 2.06811 R21 2.06827 -0.00017 0.00028 -0.00074 -0.00047 2.06780 R22 2.06983 0.00004 0.00012 0.00002 0.00014 2.06998 R23 2.06840 -0.00002 -0.00009 -0.00007 -0.00017 2.06823 R24 2.06892 -0.00004 -0.00010 -0.00004 -0.00015 2.06878 A1 1.91330 0.00021 0.00008 0.00178 0.00186 1.91516 A2 1.93761 0.00000 -0.00009 0.00012 0.00002 1.93763 A3 1.93697 -0.00012 -0.00051 -0.00089 -0.00140 1.93556 A4 1.89096 -0.00007 0.00015 -0.00003 0.00011 1.89107 A5 1.89119 -0.00004 0.00018 -0.00034 -0.00016 1.89103 A6 1.89260 0.00001 0.00022 -0.00065 -0.00044 1.89216 A7 1.87287 0.00027 0.00018 0.00280 0.00298 1.87585 A8 1.95825 -0.00003 -0.00026 -0.00066 -0.00092 1.95733 A9 1.96028 -0.00001 -0.00022 -0.00046 -0.00069 1.95959 A10 1.89435 -0.00013 -0.00024 -0.00061 -0.00085 1.89351 A11 1.89448 -0.00005 0.00021 0.00120 0.00141 1.89590 A12 1.88185 -0.00007 0.00033 -0.00218 -0.00185 1.88000 A13 2.03194 -0.00249 -0.00065 -0.00899 -0.00964 2.02229 A14 2.17332 0.00040 -0.00042 0.00101 0.00055 2.17387 A15 1.93085 0.00021 0.00182 0.00076 0.00255 1.93340 A16 2.17896 -0.00060 -0.00145 -0.00155 -0.00304 2.17591 A17 1.92598 -0.00044 0.00095 0.00425 0.00521 1.93119 A18 1.91276 0.00029 0.00140 -0.00178 -0.00039 1.91237 A19 1.88582 0.00030 0.00033 0.00655 0.00691 1.89273 A20 1.89970 0.00003 0.00123 -0.00189 -0.00068 1.89902 A21 1.94382 -0.00012 -0.00359 -0.00473 -0.00833 1.93549 A22 1.89540 -0.00005 -0.00029 -0.00249 -0.00280 1.89260 A23 2.13962 0.00066 -0.00033 0.00161 0.00126 2.14088 A24 2.07249 -0.00107 0.00011 -0.00328 -0.00319 2.06930 A25 2.07103 0.00042 0.00031 0.00158 0.00187 2.07290 A26 2.15157 0.00034 0.00023 -0.00103 -0.00085 2.15072 A27 1.94276 -0.00036 0.00098 0.00028 0.00121 1.94397 A28 2.18849 0.00004 -0.00129 0.00131 -0.00004 2.18844 A29 2.03247 -0.00322 -0.00133 -0.01135 -0.01269 2.01978 A30 1.87620 0.00026 0.00002 0.00213 0.00215 1.87835 A31 1.88727 -0.00010 -0.00065 0.00031 -0.00034 1.88693 A32 1.89169 -0.00006 0.00049 0.00127 0.00177 1.89346 A33 1.95939 -0.00005 -0.00051 -0.00103 -0.00154 1.95784 A34 1.96351 -0.00002 -0.00008 -0.00078 -0.00087 1.96264 A35 1.88343 -0.00004 0.00072 -0.00175 -0.00103 1.88240 A36 1.91279 0.00020 0.00029 0.00189 0.00218 1.91497 A37 1.93613 -0.00005 -0.00062 -0.00076 -0.00138 1.93475 A38 1.93877 -0.00012 -0.00046 -0.00081 -0.00127 1.93750 A39 1.89045 -0.00004 0.00032 0.00018 0.00050 1.89095 A40 1.88981 -0.00003 0.00017 -0.00020 -0.00002 1.88979 A41 1.89462 0.00004 0.00034 -0.00029 0.00005 1.89467 D1 -3.13904 0.00003 0.00063 0.00596 0.00659 -3.13245 D2 -1.05977 0.00003 0.00029 0.00663 0.00692 -1.05285 D3 1.06354 -0.00008 0.00037 0.00295 0.00333 1.06686 D4 -1.05049 0.00009 0.00080 0.00715 0.00795 -1.04254 D5 1.02878 0.00009 0.00046 0.00781 0.00828 1.03705 D6 -3.13110 -0.00002 0.00055 0.00414 0.00469 -3.12642 D7 1.05572 0.00002 0.00067 0.00580 0.00647 1.06219 D8 3.13499 0.00002 0.00033 0.00647 0.00680 -3.14140 D9 -1.02489 -0.00009 0.00042 0.00279 0.00321 -1.02168 D10 -3.07066 -0.00012 -0.00419 -0.00787 -0.01206 -3.08272 D11 1.09265 -0.00017 -0.00384 -0.00837 -0.01221 1.08044 D12 -0.94828 0.00001 -0.00422 -0.00610 -0.01032 -0.95859 D13 -0.00903 -0.00014 0.00461 -0.00228 0.00232 -0.00671 D14 3.12156 0.00041 -0.00172 0.01878 0.01707 3.13862 D15 -3.03504 -0.00035 0.00649 -0.02203 -0.01554 -3.05058 D16 -0.94329 -0.00040 0.00946 -0.02284 -0.01337 -0.95666 D17 1.11912 -0.00012 0.01008 -0.02303 -0.01295 1.10617 D18 0.09550 0.00021 0.00013 -0.00087 -0.00074 0.09476 D19 2.18725 0.00016 0.00311 -0.00167 0.00143 2.18869 D20 -2.03352 0.00044 0.00373 -0.00187 0.00185 -2.03167 D21 1.80567 0.00036 0.03357 0.03160 0.06519 1.87086 D22 -1.34573 0.00066 0.03968 0.01993 0.05963 -1.28610 D23 -0.29395 0.00025 0.03052 0.03237 0.06290 -0.23105 D24 2.83783 0.00055 0.03663 0.02071 0.05734 2.89517 D25 -2.38310 0.00037 0.03231 0.03958 0.07187 -2.31123 D26 0.74869 0.00066 0.03842 0.02792 0.06631 0.81500 D27 3.12602 -0.00080 -0.00144 -0.03886 -0.04030 3.08573 D28 -0.04317 -0.00005 -0.00547 -0.01786 -0.02334 -0.06651 D29 -0.02499 -0.00051 0.00442 -0.05006 -0.04563 -0.07062 D30 3.08901 0.00023 0.00038 -0.02906 -0.02868 3.06033 D31 3.13655 -0.00051 -0.00296 -0.02036 -0.02332 3.11322 D32 -0.03335 0.00027 -0.00709 0.00114 -0.00594 -0.03929 D33 3.07878 0.00022 0.00685 0.01576 0.02262 3.10140 D34 -1.08527 0.00026 0.00588 0.01594 0.02182 -1.06345 D35 0.95217 0.00013 0.00665 0.01472 0.02137 0.97354 D36 3.13495 -0.00002 -0.00180 -0.00125 -0.00305 3.13190 D37 1.04829 -0.00006 -0.00199 -0.00222 -0.00420 1.04409 D38 -1.06070 0.00000 -0.00169 -0.00078 -0.00247 -1.06318 D39 1.06159 -0.00004 -0.00071 -0.00240 -0.00311 1.05848 D40 -1.02507 -0.00008 -0.00090 -0.00336 -0.00426 -1.02933 D41 -3.13407 -0.00002 -0.00060 -0.00193 -0.00253 -3.13660 D42 -1.06700 0.00007 -0.00122 0.00124 0.00002 -1.06698 D43 3.12952 0.00003 -0.00141 0.00028 -0.00113 3.12839 D44 1.02053 0.00009 -0.00111 0.00171 0.00060 1.02113 Item Value Threshold Converged? Maximum Force 0.003224 0.002500 NO RMS Force 0.000636 0.001667 YES Maximum Displacement 0.214408 0.010000 NO RMS Displacement 0.068262 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516677 0.000000 3 O 2.392857 1.450511 0.000000 4 C 3.640540 2.368034 1.343011 0.000000 5 O 4.163616 2.681124 2.262861 1.212382 0.000000 6 C 4.733747 3.711099 2.360163 1.522028 2.426077 7 C 6.071184 4.868610 3.686121 2.502586 2.783237 8 O 6.807468 5.639241 4.484397 3.355553 3.554003 9 C 6.811577 5.505374 4.496602 3.258730 3.175039 10 O 7.923301 6.561421 5.626968 4.339499 4.058084 11 O 6.313748 5.080218 4.161585 3.130354 3.136486 12 C 7.316215 6.081930 5.362930 4.401274 4.190731 13 C 7.069908 6.023229 5.455566 4.810663 4.735450 14 H 1.095431 2.149897 3.350045 4.487601 4.796091 15 H 1.094619 2.165499 2.651761 3.940084 4.611427 16 H 1.094459 2.163898 2.659017 3.912963 4.563091 17 H 2.179578 1.094726 2.075953 2.652989 2.675880 18 H 2.180633 1.094019 2.077154 2.605340 2.589491 19 H 4.776594 3.979940 2.595968 2.151126 3.145186 20 H 4.870218 4.009758 2.643327 2.138415 3.089058 21 H 7.542189 6.200918 5.660490 4.614005 4.111346 22 H 8.256001 7.043794 6.203283 5.199461 5.064635 23 H 7.990018 6.954389 6.489707 5.846471 5.665547 24 H 6.228548 5.204678 4.843326 4.344736 4.211273 25 H 7.086253 6.195853 5.478938 4.973674 5.157857 6 7 8 9 10 6 C 0.000000 7 C 1.521043 0.000000 8 O 2.398902 1.207645 0.000000 9 C 2.638804 1.548422 2.378220 0.000000 10 O 3.757543 2.428991 2.792051 1.206351 0.000000 11 O 2.768378 2.392219 3.491752 1.344353 2.267367 12 C 4.211859 3.741097 4.731223 2.367138 2.692321 13 C 4.803976 4.768996 5.885409 3.642404 4.174076 14 H 5.709673 6.972530 7.702808 7.628908 8.698278 15 H 4.837105 6.257706 7.098318 6.907809 8.068924 16 H 4.821548 6.185964 6.770123 7.138501 8.247455 17 H 4.049142 5.068285 5.971590 5.395972 6.412718 18 H 4.020670 4.971194 5.570547 5.680256 6.628994 19 H 1.093505 2.140484 2.536438 3.533238 4.551182 20 H 1.095820 2.168720 3.171475 2.832294 4.007695 21 H 4.668071 4.055564 4.941329 2.638356 2.685713 22 H 4.739945 4.058167 4.899109 2.607375 2.596329 23 H 5.879185 5.743118 6.812443 4.487584 4.806879 24 H 4.661315 4.860042 6.024524 3.936293 4.619196 25 H 4.743834 4.872136 5.999796 3.923744 4.574363 11 12 13 14 15 11 O 0.000000 12 C 1.450334 0.000000 13 C 2.394572 1.516265 0.000000 14 H 7.098759 7.994610 7.680361 0.000000 15 H 6.251669 7.192497 6.764697 1.775716 0.000000 16 H 6.800097 7.933384 7.812975 1.775559 1.775627 17 H 4.779968 5.565899 5.355620 2.518390 2.531694 18 H 5.468722 6.486795 6.621731 2.524981 3.088445 19 H 3.820657 5.269067 5.852726 5.800309 4.927987 20 H 2.545789 3.899463 4.243915 5.875881 4.725132 21 H 2.070773 1.094395 2.179324 8.122672 7.546631 22 H 2.075393 1.094232 2.182577 8.987169 8.100818 23 H 3.351084 2.149364 1.095384 8.525285 7.668649 24 H 2.652178 2.162956 1.094462 6.752359 5.947244 25 H 2.663467 2.165141 1.094749 7.780748 6.645148 16 17 18 19 20 16 H 0.000000 17 H 3.086812 0.000000 18 H 2.525993 1.767539 0.000000 19 H 4.614486 4.564304 4.214321 0.000000 20 H 5.058204 4.207090 4.566319 1.776104 0.000000 21 H 8.193743 5.619099 6.456122 5.735774 4.574336 22 H 8.812154 6.594747 7.442247 5.721972 4.384481 23 H 8.787058 6.200270 7.531583 6.934164 5.332235 24 H 7.050637 4.434686 5.823997 5.709551 4.174850 25 H 7.771251 5.630113 6.912814 5.706149 3.974979 21 22 23 24 25 21 H 0.000000 22 H 1.768990 0.000000 23 H 2.520120 2.527130 0.000000 24 H 2.526307 3.088210 1.775471 0.000000 25 H 3.087699 2.529950 1.774960 1.777338 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.624763 0.780333 -0.215380 2 6 0 -3.330523 0.528631 0.534216 3 8 0 -2.405257 -0.096287 -0.391711 4 6 0 -1.218297 -0.459087 0.121301 5 8 0 -0.888000 -0.291535 1.275727 6 6 0 -0.343755 -1.103680 -0.944648 7 6 0 0.946767 -1.628648 -0.334293 8 8 0 1.160932 -2.806560 -0.175982 9 6 0 2.036673 -0.610532 0.081827 10 8 0 3.066327 -0.928953 0.623773 11 8 0 1.687426 0.644472 -0.250252 12 6 0 2.627541 1.681160 0.130444 13 6 0 2.084907 3.002334 -0.378580 14 1 0 -5.349688 1.262043 0.449757 15 1 0 -4.458720 1.435469 -1.076436 16 1 0 -5.057283 -0.158921 -0.573947 17 1 0 -2.879933 1.455834 0.902577 18 1 0 -3.470294 -0.136949 1.391155 19 1 0 -0.881185 -1.937789 -1.404197 20 1 0 -0.134455 -0.357390 -1.719287 21 1 0 2.726182 1.667490 1.220298 22 1 0 3.604601 1.437834 -0.297913 23 1 0 2.766197 3.813617 -0.100134 24 1 0 1.102579 3.213233 0.055473 25 1 0 1.989283 2.993371 -1.469107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0774733 0.4496091 0.3466528 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 819.1246399288 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.207032151 A.U. after 12 cycles Convg = 0.9761D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001031373 RMS 0.000264116 Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 1.84D-01 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00234 0.00253 0.00437 0.01329 0.01821 Eigenvalues --- 0.02424 0.02465 0.02942 0.03334 0.03609 Eigenvalues --- 0.03732 0.04974 0.05363 0.05407 0.05448 Eigenvalues --- 0.05452 0.05461 0.05519 0.05598 0.05607 Eigenvalues --- 0.05952 0.07003 0.09871 0.11682 0.11728 Eigenvalues --- 0.13764 0.13779 0.14100 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16023 0.16134 0.21942 Eigenvalues --- 0.22096 0.22790 0.24473 0.24977 0.25016 Eigenvalues --- 0.25114 0.25180 0.25846 0.28141 0.28569 Eigenvalues --- 0.28951 0.33406 0.34344 0.34352 0.34378 Eigenvalues --- 0.34419 0.34476 0.34562 0.34579 0.34598 Eigenvalues --- 0.34625 0.34632 0.34672 0.35454 0.36832 Eigenvalues --- 0.38173 0.47740 0.56681 0.57854 0.80510 Eigenvalues --- 0.84893 0.92116 0.92298 1.029901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.496 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.84112 0.29422 0.05344 -0.37398 0.07104 DIIS coeff's: 0.10242 0.01175 Cosine: 0.626 > 0.500 Length: 0.821 GDIIS step was calculated using 7 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02013378 RMS(Int)= 0.00017798 Iteration 2 RMS(Cart)= 0.00045873 RMS(Int)= 0.00001938 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86610 -0.00008 0.00002 -0.00013 -0.00011 2.86599 R2 2.07006 -0.00007 0.00016 -0.00020 -0.00003 2.07003 R3 2.06853 0.00002 -0.00004 0.00006 0.00002 2.06855 R4 2.06823 0.00009 -0.00013 0.00025 0.00012 2.06835 R5 2.74107 0.00033 -0.00169 0.00056 -0.00112 2.73994 R6 2.06873 -0.00000 0.00022 -0.00007 0.00015 2.06889 R7 2.06740 -0.00001 0.00009 -0.00033 -0.00024 2.06715 R8 2.53792 0.00086 -0.00076 -0.00022 -0.00099 2.53694 R9 2.29107 -0.00039 0.00001 -0.00053 -0.00052 2.29055 R10 2.87622 -0.00013 -0.00015 -0.00045 -0.00060 2.87562 R11 2.87436 0.00022 0.00037 0.00037 0.00074 2.87510 R12 2.06642 0.00021 0.00018 0.00038 0.00056 2.06698 R13 2.07080 -0.00028 -0.00038 -0.00007 -0.00045 2.07035 R14 2.28212 -0.00021 -0.00010 -0.00063 -0.00073 2.28138 R15 2.92609 -0.00046 -0.00132 -0.00031 -0.00163 2.92447 R16 2.27967 -0.00024 -0.00021 -0.00069 -0.00090 2.27877 R17 2.54046 0.00103 -0.00094 -0.00027 -0.00121 2.53925 R18 2.74073 0.00031 -0.00180 0.00013 -0.00167 2.73906 R19 2.86533 -0.00004 -0.00006 0.00023 0.00017 2.86550 R20 2.06811 -0.00002 0.00025 -0.00018 0.00007 2.06818 R21 2.06780 -0.00001 0.00022 -0.00033 -0.00012 2.06768 R22 2.06998 -0.00008 0.00014 -0.00022 -0.00008 2.06990 R23 2.06823 0.00006 -0.00003 0.00011 0.00008 2.06831 R24 2.06878 0.00007 -0.00014 0.00020 0.00007 2.06884 A1 1.91516 -0.00008 0.00039 -0.00007 0.00032 1.91548 A2 1.93763 -0.00002 -0.00009 -0.00001 -0.00010 1.93753 A3 1.93556 0.00016 -0.00068 0.00091 0.00023 1.93579 A4 1.89107 0.00002 0.00018 -0.00022 -0.00004 1.89103 A5 1.89103 -0.00003 0.00019 -0.00032 -0.00013 1.89090 A6 1.89216 -0.00006 0.00004 -0.00033 -0.00030 1.89187 A7 1.87585 -0.00022 0.00073 -0.00028 0.00044 1.87629 A8 1.95733 0.00009 -0.00102 0.00092 -0.00010 1.95723 A9 1.95959 0.00006 -0.00032 0.00021 -0.00010 1.95949 A10 1.89351 0.00008 -0.00019 0.00042 0.00024 1.89374 A11 1.89590 0.00005 0.00116 -0.00059 0.00056 1.89646 A12 1.88000 -0.00006 -0.00030 -0.00070 -0.00099 1.87901 A13 2.02229 0.00062 -0.00257 -0.00006 -0.00263 2.01967 A14 2.17387 0.00019 -0.00029 0.00032 0.00013 2.17400 A15 1.93340 0.00004 -0.00014 0.00013 0.00009 1.93349 A16 2.17591 -0.00024 0.00013 -0.00045 -0.00022 2.17570 A17 1.93119 -0.00038 0.00140 0.00191 0.00334 1.93454 A18 1.91237 0.00041 -0.00056 -0.00053 -0.00109 1.91129 A19 1.89273 -0.00021 0.00011 0.00247 0.00264 1.89537 A20 1.89902 -0.00009 -0.00057 -0.00117 -0.00175 1.89727 A21 1.93549 0.00032 0.00022 -0.00201 -0.00177 1.93371 A22 1.89260 -0.00003 -0.00074 -0.00072 -0.00148 1.89111 A23 2.14088 0.00052 -0.00156 0.00222 0.00068 2.14157 A24 2.06930 -0.00065 0.00217 -0.00284 -0.00065 2.06865 A25 2.07290 0.00013 -0.00059 0.00063 0.00006 2.07296 A26 2.15072 0.00013 0.00054 -0.00086 -0.00032 2.15040 A27 1.94397 -0.00041 0.00220 -0.00126 0.00094 1.94492 A28 2.18844 0.00027 -0.00283 0.00200 -0.00084 2.18761 A29 2.01978 0.00065 -0.00395 -0.00027 -0.00422 2.01556 A30 1.87835 -0.00006 0.00092 -0.00003 0.00089 1.87924 A31 1.88693 0.00003 -0.00058 0.00065 0.00007 1.88700 A32 1.89346 -0.00001 0.00118 -0.00054 0.00065 1.89410 A33 1.95784 0.00011 -0.00099 0.00101 0.00002 1.95787 A34 1.96264 0.00001 -0.00033 -0.00022 -0.00054 1.96211 A35 1.88240 -0.00007 -0.00017 -0.00088 -0.00104 1.88136 A36 1.91497 -0.00009 0.00038 -0.00001 0.00036 1.91534 A37 1.93475 0.00009 -0.00013 0.00008 -0.00005 1.93471 A38 1.93750 0.00012 -0.00078 0.00078 -0.00000 1.93750 A39 1.89095 -0.00002 0.00019 -0.00025 -0.00005 1.89089 A40 1.88979 -0.00002 0.00025 -0.00031 -0.00006 1.88973 A41 1.89467 -0.00009 0.00012 -0.00033 -0.00022 1.89445 D1 -3.13245 -0.00002 0.00126 -0.00246 -0.00120 -3.13365 D2 -1.05285 0.00000 0.00089 -0.00158 -0.00069 -1.05354 D3 1.06686 0.00003 -0.00045 -0.00167 -0.00213 1.06474 D4 -1.04254 -0.00005 0.00167 -0.00278 -0.00111 -1.04365 D5 1.03705 -0.00004 0.00130 -0.00190 -0.00059 1.03646 D6 -3.12642 -0.00001 -0.00004 -0.00199 -0.00203 -3.12845 D7 1.06219 -0.00003 0.00120 -0.00260 -0.00140 1.06079 D8 -3.14140 -0.00001 0.00083 -0.00172 -0.00088 3.14090 D9 -1.02168 0.00002 -0.00051 -0.00181 -0.00232 -1.02401 D10 -3.08272 -0.00008 0.00182 -0.00779 -0.00596 -3.08869 D11 1.08044 -0.00011 0.00273 -0.00897 -0.00624 1.07420 D12 -0.95859 -0.00011 0.00255 -0.00804 -0.00550 -0.96409 D13 -0.00671 0.00009 0.00655 -0.00160 0.00495 -0.00176 D14 3.13862 -0.00031 0.00174 -0.00212 -0.00038 3.13825 D15 -3.05058 0.00014 -0.00042 -0.01092 -0.01134 -3.06192 D16 -0.95666 0.00005 -0.00060 -0.01151 -0.01211 -0.96876 D17 1.10617 0.00012 -0.00174 -0.01124 -0.01298 1.09320 D18 0.09476 -0.00027 -0.00522 -0.01145 -0.01667 0.07809 D19 2.18869 -0.00036 -0.00540 -0.01204 -0.01744 2.17125 D20 -2.03167 -0.00029 -0.00654 -0.01177 -0.01831 -2.04998 D21 1.87086 0.00015 -0.02247 0.02345 0.00101 1.87187 D22 -1.28610 0.00054 -0.00831 0.02382 0.01554 -1.27057 D23 -0.23105 -0.00006 -0.02228 0.02367 0.00141 -0.22964 D24 2.89517 0.00033 -0.00812 0.02404 0.01593 2.91111 D25 -2.31123 -0.00015 -0.02109 0.02651 0.00539 -2.30584 D26 0.81500 0.00024 -0.00693 0.02687 0.01991 0.83491 D27 3.08573 -0.00043 -0.00470 -0.02743 -0.03212 3.05360 D28 -0.06651 -0.00087 -0.00660 -0.03842 -0.04503 -0.11154 D29 -0.07062 -0.00006 0.00889 -0.02707 -0.01818 -0.08880 D30 3.06033 -0.00050 0.00698 -0.03806 -0.03108 3.02925 D31 3.11322 0.00034 -0.00210 0.00558 0.00347 3.11670 D32 -0.03929 -0.00011 -0.00405 -0.00572 -0.00976 -0.04905 D33 3.10140 0.00012 -0.00298 0.01387 0.01090 3.11229 D34 -1.06345 0.00024 -0.00396 0.01544 0.01148 -1.05197 D35 0.97354 0.00016 -0.00383 0.01446 0.01063 0.98417 D36 3.13190 0.00003 -0.00249 0.00289 0.00040 3.13230 D37 1.04409 0.00006 -0.00290 0.00315 0.00026 1.04435 D38 -1.06318 0.00003 -0.00243 0.00299 0.00056 -1.06261 D39 1.05848 -0.00002 -0.00178 0.00151 -0.00027 1.05821 D40 -1.02933 0.00000 -0.00219 0.00178 -0.00041 -1.02975 D41 -3.13660 -0.00003 -0.00172 0.00162 -0.00011 -3.13671 D42 -1.06698 -0.00002 -0.00062 0.00208 0.00146 -1.06552 D43 3.12839 0.00001 -0.00102 0.00234 0.00132 3.12972 D44 1.02113 -0.00002 -0.00056 0.00218 0.00163 1.02275 Item Value Threshold Converged? Maximum Force 0.001031 0.002500 YES RMS Force 0.000264 0.001667 YES Maximum Displacement 0.083058 0.010000 NO RMS Displacement 0.020083 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516617 0.000000 3 O 2.392725 1.449916 0.000000 4 C 3.638980 2.365142 1.342489 0.000000 5 O 4.160276 2.677072 2.262229 1.212105 0.000000 6 C 4.733679 3.708830 2.359553 1.521710 2.425413 7 C 6.073789 4.869068 3.688266 2.505539 2.786444 8 O 6.816767 5.643270 4.490127 3.359023 3.553839 9 C 6.798662 5.492184 4.487954 3.252366 3.170064 10 O 7.900595 6.535826 5.610855 4.323787 4.035928 11 O 6.312707 5.087186 4.165655 3.143444 3.166558 12 C 7.307980 6.082399 5.362111 4.407937 4.212371 13 C 7.076071 6.043730 5.468714 4.832329 4.777991 14 H 1.095412 2.150066 3.349891 4.485405 4.791685 15 H 1.094632 2.165383 2.652273 3.938095 4.607491 16 H 1.094522 2.164056 2.658667 3.913613 4.562432 17 H 2.179516 1.094808 2.075670 2.647327 2.668142 18 H 2.180411 1.093891 2.076952 2.604559 2.587444 19 H 4.783940 3.980942 2.599583 2.150276 3.139408 20 H 4.864507 4.006504 2.639283 2.139913 3.095571 21 H 7.512406 6.179381 5.641115 4.603330 4.114483 22 H 8.256133 7.048856 6.209570 5.209376 5.082152 23 H 7.991454 6.969734 6.499165 5.863610 5.701592 24 H 6.226240 5.222500 4.849926 4.364312 4.259821 25 H 7.115575 6.237657 5.511192 5.010341 5.211828 6 7 8 9 10 6 C 0.000000 7 C 1.521436 0.000000 8 O 2.399370 1.207257 0.000000 9 C 2.637893 1.547562 2.377172 0.000000 10 O 3.755450 2.427600 2.791035 1.205875 0.000000 11 O 2.770266 2.391739 3.489639 1.343712 2.265885 12 C 4.212311 3.737796 4.725606 2.362709 2.685147 13 C 4.810837 4.769658 5.883206 3.640325 4.168318 14 H 5.708930 6.974347 7.710835 7.614275 8.671139 15 H 4.837676 6.257624 7.105448 6.891227 8.044500 16 H 4.823042 6.193540 6.786321 7.131794 8.233615 17 H 4.044951 5.062495 5.967553 5.375066 6.376325 18 H 4.019092 4.976081 5.578221 5.672958 6.607064 19 H 1.093799 2.139757 2.535482 3.533215 4.551227 20 H 1.095580 2.167612 3.169176 2.836815 4.015138 21 H 4.657508 4.049182 4.936774 2.628497 2.671845 22 H 4.747574 4.055235 4.889492 2.606918 2.592986 23 H 5.884839 5.742470 6.808646 4.484309 4.799159 24 H 4.662053 4.861570 6.026776 3.932743 4.612235 25 H 4.761615 4.875614 5.996997 3.925845 4.573097 11 12 13 14 15 11 O 0.000000 12 C 1.449450 0.000000 13 C 2.394723 1.516355 0.000000 14 H 7.100037 7.988058 7.691485 0.000000 15 H 6.241278 7.174473 6.757309 1.775685 0.000000 16 H 6.801008 7.927790 7.817693 1.775515 1.775499 17 H 4.784615 5.563528 5.379759 2.518810 2.531304 18 H 5.486262 6.498026 6.654238 2.524272 3.088204 19 H 3.820955 5.268924 5.858599 5.805888 4.939702 20 H 2.544700 3.902039 4.248784 5.871198 4.719455 21 H 2.070090 1.094434 2.179451 8.092927 7.506199 22 H 2.075051 1.094170 2.182233 8.987458 8.095004 23 H 3.351056 2.149678 1.095343 8.531034 7.656752 24 H 2.652806 2.163034 1.094504 6.757201 5.925556 25 H 2.663742 2.165247 1.094784 7.815974 6.664072 16 17 18 19 20 16 H 0.000000 17 H 3.086961 0.000000 18 H 2.526825 1.766862 0.000000 19 H 4.622908 4.564021 4.211462 0.000000 20 H 5.050279 4.206487 4.564341 1.775197 0.000000 21 H 8.170105 5.590062 6.447929 5.725698 4.565889 22 H 8.814828 6.596577 7.453752 5.728916 4.400027 23 H 8.787843 6.218103 7.558989 6.939397 5.338267 24 H 7.046967 4.458188 5.859062 5.709562 4.166916 25 H 7.795256 5.679429 6.961998 5.722212 3.992514 21 22 23 24 25 21 H 0.000000 22 H 1.768302 0.000000 23 H 2.520437 2.526496 0.000000 24 H 2.526558 3.087980 1.775437 0.000000 25 H 3.087845 2.530128 1.774920 1.777262 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.617095 0.804609 -0.211654 2 6 0 -3.328961 0.526243 0.538914 3 8 0 -2.405108 -0.089311 -0.393741 4 6 0 -1.222968 -0.465166 0.119633 5 8 0 -0.899415 -0.320323 1.278742 6 6 0 -0.346593 -1.099162 -0.950703 7 6 0 0.947185 -1.626644 -0.348484 8 8 0 1.165612 -2.804895 -0.201913 9 6 0 2.026121 -0.608564 0.092377 10 8 0 3.042214 -0.926628 0.658526 11 8 0 1.693369 0.644079 -0.262197 12 6 0 2.630449 1.675105 0.137517 13 6 0 2.107739 2.999530 -0.384024 14 1 0 -5.341299 1.279202 0.459328 15 1 0 -4.440821 1.475483 -1.058457 16 1 0 -5.056186 -0.123194 -0.591600 17 1 0 -2.871755 1.441936 0.927596 18 1 0 -3.479387 -0.153532 1.382641 19 1 0 -0.882314 -1.931902 -1.415400 20 1 0 -0.139205 -0.349128 -1.721893 21 1 0 2.705831 1.661780 1.229270 22 1 0 3.615417 1.426078 -0.268724 23 1 0 2.788067 3.806699 -0.091776 24 1 0 1.117656 3.217281 0.028598 25 1 0 2.035350 2.990214 -1.476373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0742111 0.4495616 0.3470372 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 819.1344519481 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.207098062 A.U. after 11 cycles Convg = 0.8270D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002082384 RMS 0.000443457 Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 8.57D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00234 0.00253 0.00318 0.01134 0.01647 Eigenvalues --- 0.02426 0.02467 0.02857 0.03294 0.03721 Eigenvalues --- 0.04479 0.04887 0.05361 0.05408 0.05441 Eigenvalues --- 0.05450 0.05463 0.05534 0.05596 0.05602 Eigenvalues --- 0.05958 0.07013 0.09991 0.11677 0.11729 Eigenvalues --- 0.13773 0.13790 0.14217 0.16000 0.16001 Eigenvalues --- 0.16003 0.16004 0.16017 0.16131 0.21946 Eigenvalues --- 0.22088 0.23223 0.24391 0.25000 0.25015 Eigenvalues --- 0.25115 0.25221 0.25890 0.28236 0.28583 Eigenvalues --- 0.29187 0.33798 0.34346 0.34352 0.34381 Eigenvalues --- 0.34423 0.34522 0.34563 0.34584 0.34598 Eigenvalues --- 0.34626 0.34638 0.34673 0.35931 0.36809 Eigenvalues --- 0.38251 0.51063 0.56707 0.59873 0.82590 Eigenvalues --- 0.85805 0.92113 0.92371 1.154071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.12194 -0.57673 -0.87649 0.06776 0.26847 DIIS coeff's: 0.09422 -0.09882 -0.03406 0.05348 -0.01977 Cosine: 0.928 > 0.500 Length: 1.352 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.05256635 RMS(Int)= 0.00077138 Iteration 2 RMS(Cart)= 0.00164993 RMS(Int)= 0.00001783 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00001782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001782 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86599 -0.00004 0.00040 -0.00078 -0.00038 2.86561 R2 2.07003 -0.00007 -0.00013 0.00011 -0.00002 2.07001 R3 2.06855 0.00003 0.00004 0.00001 0.00005 2.06860 R4 2.06835 0.00006 0.00022 -0.00014 0.00008 2.06842 R5 2.73994 0.00077 -0.00149 0.00052 -0.00097 2.73898 R6 2.06889 -0.00005 0.00018 -0.00021 -0.00003 2.06886 R7 2.06715 0.00010 -0.00062 0.00070 0.00008 2.06724 R8 2.53694 0.00141 -0.00217 0.00027 -0.00190 2.53504 R9 2.29055 0.00023 -0.00016 0.00032 0.00015 2.29070 R10 2.87562 -0.00022 -0.00186 -0.00024 -0.00210 2.87352 R11 2.87510 -0.00002 0.00014 0.00090 0.00103 2.87613 R12 2.06698 0.00011 0.00074 -0.00002 0.00072 2.06770 R13 2.07035 -0.00012 0.00010 -0.00023 -0.00013 2.07021 R14 2.28138 0.00047 -0.00067 -0.00005 -0.00072 2.28067 R15 2.92447 -0.00014 -0.00179 -0.00044 -0.00222 2.92224 R16 2.27877 0.00065 -0.00062 -0.00027 -0.00089 2.27789 R17 2.53925 0.00208 -0.00228 0.00067 -0.00161 2.53763 R18 2.73906 0.00096 -0.00249 0.00063 -0.00186 2.73720 R19 2.86550 -0.00004 0.00109 -0.00117 -0.00008 2.86542 R20 2.06818 -0.00005 0.00003 -0.00015 -0.00013 2.06805 R21 2.06768 0.00005 -0.00054 0.00082 0.00028 2.06796 R22 2.06990 -0.00007 -0.00020 0.00011 -0.00008 2.06981 R23 2.06831 0.00004 0.00008 0.00002 0.00010 2.06841 R24 2.06884 0.00005 0.00016 -0.00010 0.00005 2.06889 A1 1.91548 -0.00012 0.00093 -0.00075 0.00018 1.91566 A2 1.93753 0.00001 -0.00003 0.00003 -0.00000 1.93752 A3 1.93579 0.00013 0.00024 -0.00002 0.00022 1.93601 A4 1.89103 0.00002 -0.00020 0.00020 0.00001 1.89104 A5 1.89090 -0.00001 -0.00044 0.00032 -0.00012 1.89079 A6 1.89187 -0.00005 -0.00055 0.00024 -0.00030 1.89156 A7 1.87629 -0.00023 0.00185 -0.00176 0.00008 1.87637 A8 1.95723 0.00009 -0.00035 0.00052 0.00019 1.95742 A9 1.95949 0.00005 -0.00085 0.00072 -0.00009 1.95940 A10 1.89374 0.00009 0.00023 0.00024 0.00045 1.89419 A11 1.89646 0.00002 0.00112 -0.00086 0.00025 1.89671 A12 1.87901 -0.00002 -0.00198 0.00107 -0.00085 1.87816 A13 2.01967 0.00145 -0.00214 0.00096 -0.00118 2.01849 A14 2.17400 0.00026 0.00118 -0.00141 -0.00025 2.17375 A15 1.93349 0.00006 0.00158 -0.00037 0.00119 1.93468 A16 2.17570 -0.00033 -0.00272 0.00177 -0.00097 2.17473 A17 1.93454 -0.00118 0.00417 -0.00070 0.00348 1.93802 A18 1.91129 0.00073 0.00034 -0.00021 0.00017 1.91146 A19 1.89537 -0.00028 0.00391 -0.00026 0.00364 1.89901 A20 1.89727 0.00012 -0.00164 0.00005 -0.00157 1.89570 A21 1.93371 0.00075 -0.00445 0.00130 -0.00317 1.93055 A22 1.89111 -0.00011 -0.00251 -0.00017 -0.00269 1.88842 A23 2.14157 0.00050 0.00185 -0.00046 0.00137 2.14294 A24 2.06865 -0.00081 -0.00405 0.00221 -0.00185 2.06680 A25 2.07296 0.00031 0.00225 -0.00175 0.00048 2.07344 A26 2.15040 0.00024 -0.00134 0.00170 0.00035 2.15074 A27 1.94492 -0.00079 -0.00024 0.00161 0.00136 1.94628 A28 2.18761 0.00056 0.00159 -0.00323 -0.00166 2.18594 A29 2.01556 0.00192 -0.00345 0.00046 -0.00299 2.01257 A30 1.87924 -0.00016 0.00183 -0.00099 0.00083 1.88007 A31 1.88700 0.00011 0.00089 -0.00024 0.00064 1.88764 A32 1.89410 -0.00004 0.00108 -0.00085 0.00021 1.89432 A33 1.95787 0.00009 -0.00049 0.00074 0.00027 1.95814 A34 1.96211 0.00005 -0.00140 0.00048 -0.00088 1.96122 A35 1.88136 -0.00005 -0.00184 0.00078 -0.00100 1.88036 A36 1.91534 -0.00015 0.00114 -0.00102 0.00012 1.91546 A37 1.93471 0.00012 -0.00031 0.00030 -0.00002 1.93469 A38 1.93750 0.00013 0.00005 0.00008 0.00012 1.93762 A39 1.89089 -0.00002 -0.00011 0.00007 -0.00005 1.89085 A40 1.88973 -0.00000 -0.00036 0.00038 0.00002 1.88975 A41 1.89445 -0.00009 -0.00042 0.00021 -0.00020 1.89425 D1 -3.13365 -0.00003 0.00165 -0.00433 -0.00268 -3.13633 D2 -1.05354 -0.00002 0.00288 -0.00486 -0.00196 -1.05550 D3 1.06474 0.00006 -0.00040 -0.00256 -0.00299 1.06175 D4 -1.04365 -0.00007 0.00199 -0.00455 -0.00256 -1.04621 D5 1.03646 -0.00005 0.00322 -0.00507 -0.00183 1.03463 D6 -3.12845 0.00002 -0.00006 -0.00278 -0.00286 -3.13131 D7 1.06079 -0.00003 0.00144 -0.00424 -0.00279 1.05800 D8 3.14090 -0.00001 0.00267 -0.00476 -0.00207 3.13883 D9 -1.02401 0.00006 -0.00061 -0.00247 -0.00310 -1.02710 D10 -3.08869 -0.00006 -0.01205 -0.00676 -0.01880 -3.10749 D11 1.07420 -0.00008 -0.01286 -0.00649 -0.01935 1.05485 D12 -0.96409 -0.00012 -0.01128 -0.00743 -0.01872 -0.98282 D13 -0.00176 -0.00009 0.00768 -0.00338 0.00433 0.00256 D14 3.13825 -0.00024 0.00282 -0.00405 -0.00125 3.13699 D15 -3.06192 0.00008 -0.01594 -0.01330 -0.02923 -3.09115 D16 -0.96876 -0.00005 -0.01504 -0.01382 -0.02888 -0.99764 D17 1.09320 0.00007 -0.01559 -0.01430 -0.02991 1.06329 D18 0.07809 -0.00007 -0.02087 -0.01397 -0.03481 0.04328 D19 2.17125 -0.00019 -0.01997 -0.01449 -0.03446 2.13678 D20 -2.04998 -0.00007 -0.02052 -0.01497 -0.03549 -2.08547 D21 1.87187 0.00061 0.03732 0.02534 0.06262 1.93449 D22 -1.27057 0.00057 0.04200 0.02353 0.06554 -1.20503 D23 -0.22964 0.00037 0.03529 0.02600 0.06128 -0.16836 D24 2.91111 0.00033 0.03997 0.02419 0.06419 2.97530 D25 -2.30584 -0.00003 0.04202 0.02541 0.06741 -2.23843 D26 0.83491 -0.00007 0.04671 0.02360 0.07033 0.90523 D27 3.05360 -0.00051 -0.05050 -0.03502 -0.08549 2.96811 D28 -0.11154 -0.00008 -0.05200 -0.03144 -0.08340 -0.19494 D29 -0.08880 -0.00055 -0.04590 -0.03675 -0.08270 -0.17149 D30 3.02925 -0.00012 -0.04740 -0.03318 -0.08061 2.94864 D31 3.11670 -0.00002 -0.00694 0.00015 -0.00678 3.10992 D32 -0.04905 0.00042 -0.00849 0.00390 -0.00460 -0.05365 D33 3.11229 0.00011 0.02192 0.01293 0.03483 -3.13606 D34 -1.05197 0.00019 0.02291 0.01310 0.03601 -1.01596 D35 0.98417 0.00017 0.02184 0.01344 0.03528 1.01945 D36 3.13230 0.00007 0.00061 0.00179 0.00239 3.13469 D37 1.04435 0.00011 0.00021 0.00217 0.00238 1.04673 D38 -1.06261 0.00006 0.00092 0.00165 0.00257 -1.06004 D39 1.05821 -0.00002 -0.00135 0.00228 0.00091 1.05912 D40 -1.02975 0.00002 -0.00174 0.00267 0.00090 -1.02884 D41 -3.13671 -0.00003 -0.00104 0.00215 0.00109 -3.13562 D42 -1.06552 -0.00006 0.00228 0.00038 0.00267 -1.06285 D43 3.12972 -0.00002 0.00188 0.00076 0.00266 3.13238 D44 1.02275 -0.00007 0.00259 0.00024 0.00285 1.02560 Item Value Threshold Converged? Maximum Force 0.002082 0.002500 YES RMS Force 0.000443 0.001667 YES Maximum Displacement 0.173621 0.010000 NO RMS Displacement 0.051577 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516418 0.000000 3 O 2.392226 1.449404 0.000000 4 C 3.637465 2.362991 1.341484 0.000000 5 O 4.158008 2.674130 2.261251 1.212187 0.000000 6 C 4.733049 3.706800 2.358773 1.520599 2.423865 7 C 6.077275 4.870245 3.690651 2.508074 2.788123 8 O 6.859563 5.681141 4.520294 3.387339 3.587253 9 C 6.748380 5.440691 4.451055 3.216326 3.120807 10 O 7.822665 6.450125 5.553302 4.264050 3.943051 11 O 6.265062 5.051776 4.138862 3.129182 3.158253 12 C 7.219085 6.006825 5.309663 4.369704 4.167699 13 C 6.979259 5.971535 5.420266 4.804945 4.751806 14 H 1.095401 2.150014 3.349425 4.483609 4.788806 15 H 1.094658 2.165224 2.653076 3.932858 4.598883 16 H 1.094562 2.164071 2.657195 3.916956 4.568115 17 H 2.179463 1.094792 2.075543 2.637483 2.651717 18 H 2.180202 1.093935 2.076722 2.610025 2.596866 19 H 4.803515 3.988246 2.611451 2.149706 3.129064 20 H 4.846732 3.999587 2.628967 2.141571 3.107102 21 H 7.385824 6.064608 5.554753 4.533523 4.034565 22 H 8.189009 6.990199 6.177981 5.186114 5.042446 23 H 7.874514 6.878835 6.440108 5.826448 5.660025 24 H 6.102989 5.132125 4.780051 4.325349 4.235405 25 H 7.060983 6.206805 5.499504 5.013378 5.213735 6 7 8 9 10 6 C 0.000000 7 C 1.521983 0.000000 8 O 2.400428 1.206876 0.000000 9 C 2.635892 1.546385 2.376136 0.000000 10 O 3.749613 2.426356 2.794371 1.205406 0.000000 11 O 2.776046 2.391156 3.484029 1.342858 2.263734 12 C 4.213601 3.734561 4.718494 2.358929 2.678244 13 C 4.818400 4.769450 5.877499 3.638321 4.163113 14 H 5.707837 6.977175 7.756234 7.558168 8.579995 15 H 4.835895 6.251248 7.132150 6.832435 7.963212 16 H 4.825195 6.209237 6.844891 7.098585 8.179590 17 H 4.038501 5.047555 5.984638 5.302053 6.260944 18 H 4.020618 4.991212 5.636450 5.635728 6.529586 19 H 1.094180 2.139362 2.530699 3.536112 4.552664 20 H 1.095510 2.165761 3.150949 2.857863 4.042141 21 H 4.633993 4.034476 4.929548 2.609876 2.638290 22 H 4.768267 4.061637 4.882551 2.617216 2.610207 23 H 5.890145 5.741024 6.802183 4.481206 4.791975 24 H 4.652129 4.855503 6.023245 3.923193 4.594663 25 H 4.792380 4.884462 5.991132 3.933757 4.583703 11 12 13 14 15 11 O 0.000000 12 C 1.448465 0.000000 13 C 2.394628 1.516312 0.000000 14 H 7.050910 7.890622 7.586535 0.000000 15 H 6.178083 7.071656 6.642698 1.775701 0.000000 16 H 6.764386 7.855113 7.733061 1.775464 1.775358 17 H 4.735288 5.467068 5.293719 2.519639 2.530643 18 H 5.471520 6.441644 6.602550 2.523106 3.088081 19 H 3.830019 5.276393 5.873775 5.821920 4.967515 20 H 2.568604 3.933373 4.284186 5.856741 4.699124 21 H 2.069652 1.094366 2.179554 7.955257 7.368063 22 H 2.074463 1.094319 2.181687 8.908476 8.015930 23 H 3.350699 2.149696 1.095299 8.400411 7.523404 24 H 2.654196 2.163023 1.094556 6.629508 5.780453 25 H 2.662948 2.165317 1.094811 7.755041 6.592216 16 17 18 19 20 16 H 0.000000 17 H 3.087040 0.000000 18 H 2.527883 1.766338 0.000000 19 H 4.644527 4.567629 4.210255 0.000000 20 H 5.026056 4.206903 4.562207 1.773724 0.000000 21 H 8.061920 5.450979 6.352049 5.703103 4.575720 22 H 8.767291 6.512549 7.410726 5.761130 4.452327 23 H 8.685825 6.109705 7.486949 6.953144 5.375319 24 H 6.933099 4.359999 5.794468 5.701871 4.179254 25 H 7.749231 5.639300 6.947871 5.766143 4.048430 21 22 23 24 25 21 H 0.000000 22 H 1.767719 0.000000 23 H 2.521006 2.524914 0.000000 24 H 2.526409 3.087698 1.775414 0.000000 25 H 3.087970 2.530528 1.774916 1.777198 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.586385 0.805010 -0.202860 2 6 0 -3.302414 0.505520 0.546302 3 8 0 -2.388660 -0.121563 -0.387825 4 6 0 -1.204633 -0.495204 0.120163 5 8 0 -0.873965 -0.343305 1.276442 6 6 0 -0.337950 -1.143748 -0.947766 7 6 0 0.978085 -1.633246 -0.360504 8 8 0 1.246771 -2.804159 -0.245092 9 6 0 2.010498 -0.582187 0.109289 10 8 0 2.997909 -0.862709 0.741215 11 8 0 1.676106 0.652909 -0.298125 12 6 0 2.567903 1.709819 0.132790 13 6 0 2.029233 3.018653 -0.411261 14 1 0 -5.304129 1.286476 0.470146 15 1 0 -4.400815 1.477172 -1.046684 16 1 0 -5.038353 -0.114795 -0.587244 17 1 0 -2.831463 1.413098 0.937550 18 1 0 -3.462848 -0.173637 1.388740 19 1 0 -0.867517 -1.998698 -1.378869 20 1 0 -0.156934 -0.415525 -1.745931 21 1 0 2.604259 1.700511 1.226513 22 1 0 3.574019 1.488060 -0.236108 23 1 0 2.677204 3.844294 -0.098004 24 1 0 1.019750 3.211121 -0.034493 25 1 0 1.995516 3.004843 -1.505466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0600586 0.4570524 0.3512934 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 820.6365053954 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.207267802 A.U. after 12 cycles Convg = 0.9048D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003208997 RMS 0.000640037 Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.35D+00 RLast= 2.54D-01 DXMaxT set to 7.62D-01 Eigenvalues --- 0.00144 0.00234 0.00253 0.01257 0.01708 Eigenvalues --- 0.02427 0.02467 0.03098 0.03324 0.03721 Eigenvalues --- 0.04589 0.05026 0.05361 0.05410 0.05445 Eigenvalues --- 0.05453 0.05464 0.05565 0.05596 0.05601 Eigenvalues --- 0.05976 0.07025 0.10028 0.11678 0.11730 Eigenvalues --- 0.13770 0.13796 0.14111 0.16000 0.16001 Eigenvalues --- 0.16003 0.16004 0.16018 0.16121 0.21948 Eigenvalues --- 0.22076 0.23146 0.24432 0.25013 0.25101 Eigenvalues --- 0.25143 0.25297 0.25851 0.28342 0.28594 Eigenvalues --- 0.29487 0.34214 0.34350 0.34353 0.34382 Eigenvalues --- 0.34398 0.34548 0.34561 0.34588 0.34598 Eigenvalues --- 0.34627 0.34640 0.34674 0.35993 0.37020 Eigenvalues --- 0.38418 0.52098 0.56678 0.60481 0.82037 Eigenvalues --- 0.85490 0.92111 0.92412 1.331361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.57365 -1.20356 -0.57228 -0.28305 0.09973 DIIS coeff's: 0.62339 -0.12022 -0.09552 -0.04200 0.03599 DIIS coeff's: -0.01613 Cosine: 0.873 > 0.000 Length: 1.766 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.09532453 RMS(Int)= 0.00193665 Iteration 2 RMS(Cart)= 0.00551367 RMS(Int)= 0.00002684 Iteration 3 RMS(Cart)= 0.00001169 RMS(Int)= 0.00002637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86561 0.00008 -0.00092 0.00063 -0.00029 2.86532 R2 2.07001 -0.00007 -0.00043 0.00042 -0.00001 2.07000 R3 2.06860 0.00002 0.00023 -0.00022 0.00001 2.06862 R4 2.06842 0.00004 0.00048 -0.00051 -0.00003 2.06840 R5 2.73898 0.00114 0.00306 -0.00033 0.00273 2.74170 R6 2.06886 -0.00009 -0.00039 -0.00025 -0.00064 2.06822 R7 2.06724 0.00013 0.00032 0.00041 0.00073 2.06797 R8 2.53504 0.00219 0.00128 0.00036 0.00164 2.53667 R9 2.29070 0.00064 0.00037 0.00070 0.00107 2.29177 R10 2.87352 0.00003 -0.00179 0.00010 -0.00168 2.87183 R11 2.87613 -0.00030 0.00202 -0.00181 0.00021 2.87635 R12 2.06770 -0.00003 0.00103 -0.00086 0.00017 2.06787 R13 2.07021 0.00010 -0.00009 0.00072 0.00063 2.07085 R14 2.28067 0.00127 -0.00042 0.00123 0.00081 2.28148 R15 2.92224 0.00018 0.00083 -0.00133 -0.00050 2.92175 R16 2.27789 0.00151 -0.00022 0.00063 0.00041 2.27830 R17 2.53763 0.00321 0.00243 0.00120 0.00363 2.54127 R18 2.73720 0.00155 0.00231 0.00030 0.00261 2.73981 R19 2.86542 0.00001 -0.00049 -0.00014 -0.00062 2.86479 R20 2.06805 -0.00009 -0.00056 -0.00020 -0.00076 2.06729 R21 2.06796 0.00005 0.00037 0.00042 0.00079 2.06876 R22 2.06981 -0.00004 -0.00045 0.00051 0.00005 2.06987 R23 2.06841 0.00003 0.00035 -0.00025 0.00009 2.06850 R24 2.06889 0.00004 0.00043 -0.00044 -0.00001 2.06888 A1 1.91566 -0.00012 -0.00126 0.00102 -0.00024 1.91543 A2 1.93752 0.00001 0.00012 -0.00019 -0.00008 1.93745 A3 1.93601 0.00011 0.00224 -0.00181 0.00043 1.93645 A4 1.89104 0.00003 -0.00032 0.00022 -0.00010 1.89094 A5 1.89079 -0.00000 -0.00044 0.00033 -0.00012 1.89067 A6 1.89156 -0.00003 -0.00040 0.00048 0.00009 1.89165 A7 1.87637 -0.00018 -0.00248 0.00121 -0.00126 1.87511 A8 1.95742 0.00008 0.00228 -0.00059 0.00170 1.95912 A9 1.95940 0.00002 0.00054 -0.00041 0.00014 1.95954 A10 1.89419 0.00007 0.00171 -0.00144 0.00027 1.89447 A11 1.89671 -0.00001 -0.00182 0.00003 -0.00178 1.89493 A12 1.87816 0.00002 -0.00033 0.00113 0.00082 1.87898 A13 2.01849 0.00196 0.00673 -0.00173 0.00500 2.02349 A14 2.17375 0.00026 0.00069 -0.00119 -0.00061 2.17314 A15 1.93468 0.00011 0.00130 0.00082 0.00201 1.93669 A16 2.17473 -0.00037 -0.00173 0.00038 -0.00146 2.17327 A17 1.93802 -0.00129 -0.00004 -0.00063 -0.00068 1.93734 A18 1.91146 0.00077 0.00323 0.00104 0.00426 1.91571 A19 1.89901 -0.00034 0.00161 -0.00165 -0.00010 1.89891 A20 1.89570 0.00016 -0.00098 0.00052 -0.00042 1.89528 A21 1.93055 0.00083 -0.00198 0.00034 -0.00157 1.92898 A22 1.88842 -0.00010 -0.00191 0.00043 -0.00144 1.88698 A23 2.14294 0.00038 0.00489 -0.00264 0.00226 2.14521 A24 2.06680 -0.00090 -0.00661 0.00171 -0.00489 2.06191 A25 2.07344 0.00052 0.00166 0.00094 0.00261 2.07606 A26 2.15074 0.00021 0.00050 0.00170 0.00217 2.15292 A27 1.94628 -0.00144 -0.00283 -0.00278 -0.00565 1.94063 A28 2.18594 0.00123 0.00236 0.00098 0.00331 2.18926 A29 2.01257 0.00276 0.00710 -0.00124 0.00586 2.01843 A30 1.88007 -0.00022 -0.00095 0.00001 -0.00094 1.87913 A31 1.88764 0.00014 0.00230 -0.00090 0.00139 1.88903 A32 1.89432 -0.00004 -0.00217 -0.00007 -0.00224 1.89207 A33 1.95814 0.00011 0.00268 -0.00020 0.00249 1.96063 A34 1.96122 0.00004 -0.00076 -0.00038 -0.00112 1.96010 A35 1.88036 -0.00002 -0.00116 0.00150 0.00036 1.88072 A36 1.91546 -0.00017 -0.00141 0.00039 -0.00102 1.91444 A37 1.93469 0.00013 0.00086 -0.00026 0.00060 1.93528 A38 1.93762 0.00016 0.00208 -0.00086 0.00121 1.93884 A39 1.89085 -0.00002 -0.00064 0.00005 -0.00059 1.89025 A40 1.88975 -0.00001 -0.00038 0.00031 -0.00007 1.88968 A41 1.89425 -0.00010 -0.00059 0.00040 -0.00018 1.89407 D1 -3.13633 -0.00004 -0.00956 0.00553 -0.00403 -3.14036 D2 -1.05550 -0.00002 -0.00771 0.00420 -0.00351 -1.05901 D3 1.06175 0.00008 -0.00604 0.00494 -0.00110 1.06065 D4 -1.04621 -0.00008 -0.01069 0.00634 -0.00435 -1.05056 D5 1.03463 -0.00006 -0.00885 0.00501 -0.00384 1.03079 D6 -3.13131 0.00004 -0.00717 0.00575 -0.00142 -3.13274 D7 1.05800 -0.00003 -0.00961 0.00560 -0.00401 1.05399 D8 3.13883 -0.00001 -0.00776 0.00427 -0.00349 3.13535 D9 -1.02710 0.00009 -0.00609 0.00502 -0.00108 -1.02818 D10 -3.10749 0.00000 -0.02941 -0.00003 -0.02944 -3.13693 D11 1.05485 -0.00003 -0.03168 0.00079 -0.03089 1.02396 D12 -0.98282 -0.00009 -0.03125 0.00021 -0.03104 -1.01386 D13 0.00256 -0.00023 -0.00434 -0.00286 -0.00720 -0.00463 D14 3.13699 -0.00024 -0.01096 -0.00243 -0.01339 3.12360 D15 -3.09115 0.00002 -0.04106 -0.00828 -0.04938 -3.14053 D16 -0.99764 -0.00009 -0.04021 -0.00735 -0.04757 -1.04521 D17 1.06329 0.00004 -0.03976 -0.00720 -0.04692 1.01637 D18 0.04328 0.00002 -0.04767 -0.00786 -0.05557 -0.01229 D19 2.13678 -0.00010 -0.04682 -0.00693 -0.05376 2.08303 D20 -2.08547 0.00003 -0.04637 -0.00678 -0.05311 -2.13857 D21 1.93449 0.00066 0.11650 0.01109 0.12754 2.06203 D22 -1.20503 0.00051 0.11255 0.00744 0.11996 -1.08507 D23 -0.16836 0.00039 0.11315 0.00985 0.12297 -0.04540 D24 2.97530 0.00025 0.10920 0.00620 0.11539 3.09069 D25 -2.23843 -0.00007 0.11705 0.00881 0.12591 -2.11252 D26 0.90523 -0.00022 0.11310 0.00515 0.11833 1.02356 D27 2.96811 -0.00019 -0.12025 -0.00576 -0.12601 2.84211 D28 -0.19494 0.00002 -0.12241 -0.01030 -0.13268 -0.32762 D29 -0.17149 -0.00033 -0.12398 -0.00927 -0.13328 -0.30477 D30 2.94864 -0.00012 -0.12614 -0.01381 -0.13996 2.80868 D31 3.10992 0.00017 0.00250 0.00406 0.00657 3.11649 D32 -0.05365 0.00037 0.00031 -0.00058 -0.00029 -0.05395 D33 -3.13606 -0.00000 0.05341 -0.00065 0.05275 -3.08331 D34 -1.01596 0.00008 0.05739 -0.00140 0.05599 -0.95997 D35 1.01945 0.00011 0.05612 -0.00016 0.05597 1.07542 D36 3.13469 0.00008 0.00924 -0.00218 0.00706 -3.14143 D37 1.04673 0.00013 0.01040 -0.00233 0.00807 1.05480 D38 -1.06004 0.00007 0.00916 -0.00208 0.00708 -1.05297 D39 1.05912 -0.00001 0.00544 -0.00096 0.00448 1.06360 D40 -1.02884 0.00004 0.00661 -0.00110 0.00549 -1.02335 D41 -3.13562 -0.00002 0.00537 -0.00086 0.00450 -3.13112 D42 -1.06285 -0.00009 0.00548 -0.00249 0.00300 -1.05985 D43 3.13238 -0.00004 0.00664 -0.00263 0.00401 3.13639 D44 1.02560 -0.00011 0.00540 -0.00239 0.00302 1.02862 Item Value Threshold Converged? Maximum Force 0.003209 0.002500 NO RMS Force 0.000640 0.001667 YES Maximum Displacement 0.280376 0.010000 NO RMS Displacement 0.091343 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516262 0.000000 3 O 2.392140 1.450848 0.000000 4 C 3.640586 2.368660 1.342351 0.000000 5 O 4.164449 2.681506 2.262160 1.212751 0.000000 6 C 4.733916 3.711112 2.360334 1.519707 2.422621 7 C 6.080296 4.875224 3.692199 2.506850 2.784617 8 O 6.930814 5.752374 4.573392 3.436567 3.648713 9 C 6.658640 5.352718 4.380943 3.143679 3.018017 10 O 7.687446 6.307399 5.449251 4.155318 3.774960 11 O 6.174378 4.983239 4.078679 3.085073 3.111712 12 C 7.055669 5.871221 5.204896 4.291507 4.072552 13 C 6.780500 5.820649 5.300978 4.727734 4.673402 14 H 1.095394 2.149701 3.349689 4.488184 4.797548 15 H 1.094664 2.165037 2.654358 3.927782 4.589876 16 H 1.094549 2.164233 2.655041 3.925485 4.587045 17 H 2.180264 1.094454 2.076737 2.631454 2.634661 18 H 2.180461 1.094323 2.076973 2.627711 2.630414 19 H 4.837030 4.006489 2.636899 2.152089 3.115817 20 H 4.816388 3.992655 2.610645 2.140966 3.121470 21 H 7.178804 5.882195 5.411653 4.421568 3.900122 22 H 8.053676 6.877564 6.101698 5.128117 4.954694 23 H 7.642303 6.699771 6.305513 5.738226 5.564322 24 H 5.867374 4.954703 4.631024 4.234195 4.161766 25 H 6.911325 6.105525 5.421871 4.968870 5.166870 6 7 8 9 10 6 C 0.000000 7 C 1.522096 0.000000 8 O 2.402350 1.207305 0.000000 9 C 2.631916 1.546121 2.378048 0.000000 10 O 3.736956 2.427696 2.811278 1.205625 0.000000 11 O 2.783805 2.387892 3.469666 1.344780 2.267591 12 C 4.215152 3.736367 4.715284 2.366077 2.691683 13 C 4.814293 4.763443 5.862160 3.641763 4.174300 14 H 5.709816 6.981555 7.834673 7.461797 8.427206 15 H 4.835052 6.237275 7.173602 6.728652 7.820884 16 H 4.824846 6.226958 6.937040 7.031630 8.077516 17 H 4.040732 5.031220 6.025551 5.184582 6.075863 18 H 4.027562 5.017775 5.742497 5.570036 6.401190 19 H 1.094269 2.139214 2.527484 3.538312 4.546406 20 H 1.095845 2.164980 3.117427 2.898527 4.088109 21 H 4.609742 4.029852 4.941890 2.596386 2.612080 22 H 4.794334 4.076349 4.878018 2.646591 2.666600 23 H 5.884492 5.737201 6.791678 4.485886 4.805592 24 H 4.626491 4.842227 6.013058 3.913552 4.581835 25 H 4.809308 4.880849 5.960511 3.948215 4.615637 11 12 13 14 15 11 O 0.000000 12 C 1.449847 0.000000 13 C 2.394638 1.515983 0.000000 14 H 6.960471 7.717383 7.379540 0.000000 15 H 6.062731 6.881179 6.410050 1.775637 0.000000 16 H 6.687264 7.714650 7.549939 1.775373 1.775407 17 H 4.649925 5.302326 5.127813 2.521807 2.530355 18 H 5.435318 6.342008 6.490784 2.522687 3.088351 19 H 3.844089 5.286988 5.880230 5.849807 5.015641 20 H 2.613972 3.983163 4.323941 5.833863 4.665969 21 H 2.071558 1.093963 2.180707 7.734478 7.136832 22 H 2.074347 1.094739 2.180926 8.758344 7.854537 23 H 3.350683 2.148688 1.095327 8.151233 7.256509 24 H 2.657950 2.163197 1.094605 6.391233 5.507071 25 H 2.660217 2.165892 1.094806 7.600277 6.409632 16 17 18 19 20 16 H 0.000000 17 H 3.087655 0.000000 18 H 2.528809 1.766909 0.000000 19 H 4.676974 4.582650 4.209867 0.000000 20 H 4.978327 4.218942 4.559228 1.773140 0.000000 21 H 7.882177 5.232074 6.206428 5.678131 4.602552 22 H 8.660178 6.363550 7.330283 5.805254 4.527062 23 H 8.473927 5.909339 7.347153 6.958189 5.416786 24 H 6.708944 4.177476 5.662567 5.677586 4.191156 25 H 7.608237 5.532424 6.879194 5.803103 4.104638 21 22 23 24 25 21 H 0.000000 22 H 1.767969 0.000000 23 H 2.523337 2.521948 0.000000 24 H 2.526628 3.087637 1.775095 0.000000 25 H 3.089181 2.531590 1.774889 1.777118 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.535283 0.770894 -0.194843 2 6 0 -3.259859 0.451078 0.560181 3 8 0 -2.350130 -0.185959 -0.373381 4 6 0 -1.157500 -0.549205 0.124205 5 8 0 -0.810238 -0.374602 1.272982 6 6 0 -0.307788 -1.225201 -0.939058 7 6 0 1.044217 -1.638797 -0.375321 8 8 0 1.410500 -2.788134 -0.325860 9 6 0 1.986028 -0.530002 0.148182 10 8 0 2.925091 -0.745530 0.872916 11 8 0 1.636675 0.674131 -0.338081 12 6 0 2.439061 1.792108 0.118382 13 6 0 1.842581 3.056347 -0.468232 14 1 0 -5.251334 1.256276 0.477142 15 1 0 -4.336373 1.446778 -1.032641 16 1 0 -4.996052 -0.140562 -0.588515 17 1 0 -2.777579 1.349318 0.958177 18 1 0 -3.433766 -0.231193 1.397920 19 1 0 -0.819735 -2.118838 -1.308852 20 1 0 -0.178392 -0.534222 -1.779700 21 1 0 2.429153 1.796483 1.212291 22 1 0 3.472317 1.631083 -0.205512 23 1 0 2.425700 3.924759 -0.143311 24 1 0 0.809070 3.191695 -0.134023 25 1 0 1.853061 3.025849 -1.562563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0361725 0.4715916 0.3596291 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 823.2171218671 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.207462653 A.U. after 13 cycles Convg = 0.4754D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001436749 RMS 0.000233373 Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.71D+00 RLast= 4.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00153 0.00234 0.00253 0.01251 0.01706 Eigenvalues --- 0.02429 0.02469 0.03111 0.03219 0.03721 Eigenvalues --- 0.04563 0.05012 0.05361 0.05405 0.05434 Eigenvalues --- 0.05442 0.05457 0.05487 0.05597 0.05602 Eigenvalues --- 0.05963 0.07005 0.09958 0.11678 0.11730 Eigenvalues --- 0.13739 0.13792 0.13895 0.15996 0.16001 Eigenvalues --- 0.16002 0.16005 0.16018 0.16112 0.21947 Eigenvalues --- 0.22058 0.23103 0.24464 0.24949 0.25024 Eigenvalues --- 0.25144 0.25201 0.25617 0.28354 0.28590 Eigenvalues --- 0.29207 0.32323 0.34342 0.34352 0.34375 Eigenvalues --- 0.34391 0.34484 0.34563 0.34575 0.34598 Eigenvalues --- 0.34625 0.34627 0.34669 0.34840 0.36874 Eigenvalues --- 0.38372 0.46996 0.56215 0.56894 0.76336 Eigenvalues --- 0.84635 0.92149 0.92217 1.028021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.13297 -0.40313 0.20870 0.05994 -0.05497 DIIS coeff's: -0.00645 0.05131 0.00527 0.00623 -0.00471 DIIS coeff's: 0.01100 -0.00616 Cosine: 0.914 > 0.500 Length: 1.403 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00870203 RMS(Int)= 0.00003074 Iteration 2 RMS(Cart)= 0.00006597 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86532 0.00006 0.00008 0.00005 0.00013 2.86545 R2 2.07000 -0.00005 -0.00001 -0.00013 -0.00013 2.06986 R3 2.06862 0.00000 0.00001 -0.00002 -0.00000 2.06861 R4 2.06840 0.00003 0.00001 0.00006 0.00007 2.06847 R5 2.74170 0.00024 0.00082 -0.00014 0.00068 2.74239 R6 2.06822 -0.00000 -0.00002 0.00000 -0.00002 2.06820 R7 2.06797 -0.00001 0.00007 -0.00009 -0.00003 2.06794 R8 2.53667 0.00092 0.00141 0.00026 0.00167 2.53834 R9 2.29177 0.00019 -0.00004 0.00001 -0.00003 2.29174 R10 2.87183 0.00027 0.00075 0.00026 0.00101 2.87284 R11 2.87635 -0.00011 0.00005 -0.00029 -0.00025 2.87610 R12 2.06787 -0.00004 -0.00007 -0.00005 -0.00012 2.06775 R13 2.07085 0.00011 -0.00003 0.00011 0.00008 2.07093 R14 2.28148 0.00078 0.00032 0.00046 0.00078 2.28226 R15 2.92175 -0.00001 0.00092 -0.00085 0.00007 2.92181 R16 2.27830 0.00028 0.00037 -0.00030 0.00007 2.27837 R17 2.54127 0.00144 0.00168 0.00063 0.00232 2.54358 R18 2.73981 0.00058 0.00111 0.00032 0.00143 2.74125 R19 2.86479 0.00006 -0.00004 0.00011 0.00008 2.86487 R20 2.06729 -0.00001 -0.00000 -0.00001 -0.00002 2.06727 R21 2.06876 -0.00003 0.00000 -0.00010 -0.00010 2.06866 R22 2.06987 -0.00001 0.00002 -0.00002 0.00000 2.06987 R23 2.06850 0.00001 0.00002 0.00003 0.00005 2.06855 R24 2.06888 0.00001 0.00001 -0.00001 0.00000 2.06889 A1 1.91543 -0.00008 -0.00008 -0.00056 -0.00064 1.91479 A2 1.93745 -0.00001 0.00002 -0.00015 -0.00012 1.93733 A3 1.93645 0.00005 0.00005 0.00039 0.00044 1.93689 A4 1.89094 0.00003 -0.00003 0.00005 0.00002 1.89096 A5 1.89067 0.00001 -0.00001 0.00009 0.00008 1.89075 A6 1.89165 -0.00000 0.00005 0.00018 0.00023 1.89188 A7 1.87511 -0.00004 -0.00020 -0.00029 -0.00048 1.87463 A8 1.95912 0.00002 0.00011 0.00024 0.00035 1.95947 A9 1.95954 -0.00004 0.00005 -0.00038 -0.00033 1.95921 A10 1.89447 0.00003 0.00001 0.00027 0.00028 1.89474 A11 1.89493 0.00001 -0.00021 -0.00019 -0.00039 1.89453 A12 1.87898 0.00003 0.00021 0.00035 0.00057 1.87955 A13 2.02349 0.00038 0.00111 -0.00001 0.00110 2.02460 A14 2.17314 0.00000 0.00027 -0.00041 -0.00013 2.17301 A15 1.93669 0.00003 -0.00063 0.00045 -0.00017 1.93652 A16 2.17327 -0.00003 0.00035 -0.00004 0.00032 2.17359 A17 1.93734 0.00033 -0.00131 0.00274 0.00143 1.93877 A18 1.91571 -0.00004 0.00025 0.00005 0.00030 1.91601 A19 1.89891 -0.00016 -0.00123 -0.00059 -0.00182 1.89709 A20 1.89528 -0.00008 0.00015 -0.00015 0.00001 1.89529 A21 1.92898 -0.00006 0.00162 -0.00129 0.00033 1.92931 A22 1.88698 0.00001 0.00055 -0.00085 -0.00028 1.88669 A23 2.14521 -0.00019 -0.00014 -0.00082 -0.00096 2.14425 A24 2.06191 0.00001 -0.00011 0.00059 0.00049 2.06240 A25 2.07606 0.00018 0.00022 0.00023 0.00045 2.07650 A26 2.15292 0.00042 0.00021 0.00202 0.00224 2.15516 A27 1.94063 -0.00079 -0.00139 -0.00196 -0.00335 1.93728 A28 2.18926 0.00037 0.00118 -0.00004 0.00114 2.19040 A29 2.01843 0.00054 0.00185 -0.00024 0.00161 2.02005 A30 1.87913 -0.00001 -0.00030 0.00001 -0.00029 1.87884 A31 1.88903 0.00001 0.00018 -0.00021 -0.00003 1.88900 A32 1.89207 -0.00001 -0.00034 -0.00034 -0.00068 1.89139 A33 1.96063 0.00001 0.00023 0.00020 0.00043 1.96106 A34 1.96010 -0.00006 0.00008 -0.00047 -0.00039 1.95971 A35 1.88072 0.00005 0.00013 0.00079 0.00092 1.88164 A36 1.91444 -0.00003 -0.00020 -0.00009 -0.00030 1.91415 A37 1.93528 0.00005 0.00022 0.00025 0.00048 1.93576 A38 1.93884 0.00001 0.00016 -0.00015 0.00002 1.93885 A39 1.89025 -0.00001 -0.00012 -0.00004 -0.00016 1.89009 A40 1.88968 0.00000 -0.00004 -0.00002 -0.00006 1.88962 A41 1.89407 -0.00002 -0.00004 0.00005 0.00001 1.89408 D1 -3.14036 -0.00001 0.00041 -0.00033 0.00008 -3.14028 D2 -1.05901 0.00001 0.00035 -0.00004 0.00032 -1.05869 D3 1.06065 0.00003 0.00076 0.00032 0.00107 1.06172 D4 -1.05056 -0.00004 0.00033 -0.00072 -0.00039 -1.05095 D5 1.03079 -0.00001 0.00028 -0.00043 -0.00016 1.03064 D6 -3.13274 0.00001 0.00068 -0.00008 0.00060 -3.13213 D7 1.05399 -0.00001 0.00044 -0.00033 0.00012 1.05411 D8 3.13535 0.00001 0.00039 -0.00004 0.00035 3.13570 D9 -1.02818 0.00003 0.00079 0.00031 0.00111 -1.02707 D10 -3.13693 0.00007 0.00258 0.00135 0.00393 -3.13300 D11 1.02396 0.00006 0.00256 0.00107 0.00363 1.02759 D12 -1.01386 0.00000 0.00241 0.00061 0.00302 -1.01084 D13 -0.00463 -0.00009 -0.00281 -0.00023 -0.00303 -0.00767 D14 3.12360 -0.00001 -0.00062 -0.00049 -0.00112 3.12249 D15 -3.14053 -0.00009 0.00016 -0.00364 -0.00348 3.13918 D16 -1.04521 -0.00001 -0.00030 -0.00206 -0.00236 -1.04757 D17 1.01637 -0.00012 -0.00020 -0.00340 -0.00360 1.01278 D18 -0.01229 -0.00001 0.00234 -0.00391 -0.00156 -0.01385 D19 2.08303 0.00007 0.00189 -0.00232 -0.00044 2.08259 D20 -2.13857 -0.00004 0.00198 -0.00366 -0.00168 -2.14025 D21 2.06203 0.00009 -0.00983 0.00435 -0.00549 2.05655 D22 -1.08507 -0.00003 -0.01290 0.00373 -0.00917 -1.09425 D23 -0.04540 -0.00001 -0.00944 0.00269 -0.00675 -0.05215 D24 3.09069 -0.00013 -0.01251 0.00207 -0.01044 3.08025 D25 -2.11252 0.00006 -0.01118 0.00456 -0.00661 -2.11913 D26 1.02356 -0.00005 -0.01425 0.00395 -0.01030 1.01326 D27 2.84211 0.00002 0.00775 -0.00275 0.00501 2.84711 D28 -0.32762 0.00007 0.00826 -0.00211 0.00616 -0.32146 D29 -0.30477 -0.00010 0.00481 -0.00334 0.00146 -0.30331 D30 2.80868 -0.00005 0.00532 -0.00270 0.00261 2.81130 D31 3.11649 0.00008 0.00265 0.00112 0.00378 3.12027 D32 -0.05395 0.00013 0.00316 0.00182 0.00498 -0.04897 D33 -3.08331 -0.00015 -0.00478 -0.00361 -0.00839 -3.09170 D34 -0.95997 -0.00013 -0.00457 -0.00349 -0.00806 -0.96803 D35 1.07542 -0.00007 -0.00450 -0.00286 -0.00735 1.06807 D36 -3.14143 0.00003 0.00038 0.00157 0.00195 -3.13948 D37 1.05480 0.00003 0.00051 0.00153 0.00204 1.05684 D38 -1.05297 0.00002 0.00030 0.00139 0.00169 -1.05127 D39 1.06360 0.00001 0.00021 0.00171 0.00192 1.06552 D40 -1.02335 0.00002 0.00035 0.00167 0.00201 -1.02134 D41 -3.13112 0.00000 0.00013 0.00153 0.00166 -3.12946 D42 -1.05985 -0.00003 -0.00020 0.00088 0.00069 -1.05916 D43 3.13639 -0.00002 -0.00006 0.00083 0.00078 3.13717 D44 1.02862 -0.00004 -0.00027 0.00070 0.00043 1.02905 Item Value Threshold Converged? Maximum Force 0.001437 0.002500 YES RMS Force 0.000233 0.001667 YES Maximum Displacement 0.029566 0.010000 NO RMS Displacement 0.008684 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516329 0.000000 3 O 2.392059 1.451209 0.000000 4 C 3.641845 2.370523 1.343234 0.000000 5 O 4.166446 2.683792 2.262863 1.212737 0.000000 6 C 4.734538 3.712912 2.361357 1.520244 2.423298 7 C 6.082209 4.878626 3.694010 2.508415 2.787326 8 O 6.930726 5.753669 4.574055 3.435927 3.648101 9 C 6.666113 5.362683 4.386280 3.150994 3.031218 10 O 7.697804 6.320311 5.456735 4.164221 3.790470 11 O 6.177091 4.988995 4.078375 3.088729 3.123406 12 C 7.061944 5.881877 5.206966 4.298935 4.091483 13 C 6.786508 5.832101 5.301239 4.734715 4.693711 14 H 1.095325 2.149241 3.349396 4.489397 4.799675 15 H 1.094662 2.165007 2.654181 3.929687 4.592424 16 H 1.094588 2.164636 2.655235 3.925690 4.587844 17 H 2.180562 1.094445 2.077243 2.635095 2.639193 18 H 2.180276 1.094309 2.076992 2.628061 2.631450 19 H 4.837366 4.008526 2.638956 2.152730 3.116434 20 H 4.814161 3.991504 2.608353 2.140127 3.121329 21 H 7.188461 5.895955 5.417281 4.432136 3.922408 22 H 8.058104 6.886466 6.101921 5.133346 4.971051 23 H 7.650999 6.714304 6.307503 5.747022 5.587636 24 H 5.876294 4.969009 4.634233 4.244136 4.184388 25 H 6.912038 6.111869 5.416892 4.970975 5.181903 6 7 8 9 10 6 C 0.000000 7 C 1.521966 0.000000 8 O 2.401968 1.207720 0.000000 9 C 2.632218 1.546156 2.378729 0.000000 10 O 3.738577 2.429193 2.814081 1.205660 0.000000 11 O 2.779475 2.386176 3.469553 1.346006 2.269389 12 C 4.212213 3.736780 4.717808 2.368947 2.696374 13 C 4.808603 4.761821 5.861865 3.644166 4.178715 14 H 5.710519 6.983904 7.834644 7.471085 8.439891 15 H 4.836221 6.239170 7.174191 6.734210 7.828276 16 H 4.824236 6.227483 6.935433 7.037230 8.086415 17 H 4.044315 5.036599 6.028908 5.197285 6.090896 18 H 4.028247 5.020834 5.742706 5.581756 6.417281 19 H 1.094205 2.139062 2.526730 3.538213 4.548510 20 H 1.095889 2.165137 3.119325 2.895014 4.085122 21 H 4.611065 4.034507 4.949591 2.602567 2.621679 22 H 4.789013 4.074177 4.877997 2.645856 2.667299 23 H 5.879555 5.736291 6.792364 4.488559 4.810720 24 H 4.624556 4.843897 6.015902 3.918951 4.588995 25 H 4.798323 4.874564 5.954725 3.947244 4.616410 11 12 13 14 15 11 O 0.000000 12 C 1.450605 0.000000 13 C 2.395019 1.516023 0.000000 14 H 6.965670 7.727701 7.391215 0.000000 15 H 6.063270 6.882669 6.410234 1.775590 0.000000 16 H 6.687420 7.718229 7.551763 1.775400 1.775585 17 H 4.659962 5.317717 5.146529 2.521455 2.530548 18 H 5.443077 6.357335 6.507281 2.522261 3.088161 19 H 3.838791 5.283044 5.872076 5.850071 5.016446 20 H 2.603925 3.971475 4.307891 5.831816 4.664274 21 H 2.072185 1.093954 2.181038 7.747924 7.140255 22 H 2.074468 1.094688 2.180648 8.767068 7.854728 23 H 3.351070 2.148508 1.095328 8.166710 7.257916 24 H 2.659473 2.163592 1.094628 6.405549 5.509318 25 H 2.659612 2.165939 1.094807 7.606902 6.406133 16 17 18 19 20 16 H 0.000000 17 H 3.088128 0.000000 18 H 2.528591 1.767258 0.000000 19 H 4.676084 4.586103 4.210803 0.000000 20 H 4.975085 4.219663 4.557343 1.772942 0.000000 21 H 7.890871 5.248102 6.226852 5.680581 4.594056 22 H 8.661152 6.377884 7.343375 5.797842 4.514357 23 H 8.478365 5.931105 7.368240 6.950882 5.400667 24 H 6.714524 4.198484 5.682303 5.674246 4.178359 25 H 7.603045 5.547927 6.888881 5.787371 4.084536 21 22 23 24 25 21 H 0.000000 22 H 1.768514 0.000000 23 H 2.524169 2.521127 0.000000 24 H 2.526748 3.087698 1.775013 0.000000 25 H 3.089415 2.531433 1.774852 1.777146 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.537302 0.774374 -0.198334 2 6 0 -3.265868 0.448497 0.560952 3 8 0 -2.350313 -0.178561 -0.374230 4 6 0 -1.160618 -0.550656 0.126218 5 8 0 -0.819038 -0.388670 1.278526 6 6 0 -0.306164 -1.216193 -0.940604 7 6 0 1.044035 -1.635990 -0.377474 8 8 0 1.406772 -2.787146 -0.334461 9 6 0 1.990240 -0.532356 0.149106 10 8 0 2.931794 -0.751538 0.869558 11 8 0 1.637565 0.674721 -0.330811 12 6 0 2.443501 1.792665 0.121872 13 6 0 1.848320 3.056565 -0.466892 14 1 0 -5.257218 1.252436 0.474656 15 1 0 -4.334213 1.458915 -1.028058 16 1 0 -4.995234 -0.133450 -0.603644 17 1 0 -2.786723 1.343056 0.970823 18 1 0 -3.444069 -0.242871 1.390269 19 1 0 -0.816699 -2.105522 -1.322353 20 1 0 -0.174625 -0.515537 -1.772921 21 1 0 2.435759 1.799399 1.215778 22 1 0 3.475394 1.628599 -0.204654 23 1 0 2.435001 3.924312 -0.146636 24 1 0 0.816282 3.196208 -0.129834 25 1 0 1.855240 3.022575 -1.561149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0358458 0.4703786 0.3590196 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 822.7191712426 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.207473682 A.U. after 11 cycles Convg = 0.5186D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000473640 RMS 0.000067393 Step number 13 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.06D+00 RLast= 2.96D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00154 0.00235 0.00253 0.01110 0.01639 Eigenvalues --- 0.02053 0.02448 0.02883 0.03202 0.03715 Eigenvalues --- 0.04514 0.05020 0.05369 0.05411 0.05433 Eigenvalues --- 0.05443 0.05455 0.05543 0.05600 0.05607 Eigenvalues --- 0.05940 0.06980 0.09973 0.11669 0.11728 Eigenvalues --- 0.13739 0.13793 0.13900 0.15977 0.16001 Eigenvalues --- 0.16002 0.16010 0.16020 0.16123 0.21946 Eigenvalues --- 0.22054 0.23233 0.23677 0.24687 0.25050 Eigenvalues --- 0.25150 0.25568 0.25771 0.28304 0.28575 Eigenvalues --- 0.29093 0.33168 0.34342 0.34352 0.34378 Eigenvalues --- 0.34386 0.34495 0.34558 0.34582 0.34599 Eigenvalues --- 0.34626 0.34627 0.34674 0.35094 0.36675 Eigenvalues --- 0.38742 0.45512 0.55673 0.56632 0.71771 Eigenvalues --- 0.84239 0.91540 0.92234 1.007571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.31299 -0.14913 -0.34091 0.11368 0.07445 DIIS coeff's: 0.06311 -0.00638 -0.11494 0.01913 0.02809 DIIS coeff's: 0.00266 -0.00473 0.00198 Cosine: 0.850 > 0.500 Length: 1.199 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00553208 RMS(Int)= 0.00001234 Iteration 2 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86545 0.00003 0.00004 0.00008 0.00012 2.86557 R2 2.06986 0.00001 0.00004 -0.00003 0.00001 2.06988 R3 2.06861 0.00000 -0.00003 0.00003 0.00000 2.06862 R4 2.06847 -0.00002 -0.00005 0.00002 -0.00004 2.06844 R5 2.74239 -0.00002 0.00038 -0.00010 0.00027 2.74266 R6 2.06820 -0.00000 -0.00005 0.00002 -0.00003 2.06817 R7 2.06794 -0.00000 0.00007 -0.00008 -0.00001 2.06793 R8 2.53834 0.00015 0.00074 0.00004 0.00078 2.53913 R9 2.29174 0.00001 0.00005 -0.00009 -0.00004 2.29170 R10 2.87284 -0.00010 0.00034 -0.00037 -0.00002 2.87282 R11 2.87610 -0.00018 -0.00014 -0.00041 -0.00056 2.87554 R12 2.06775 -0.00000 -0.00012 0.00011 -0.00002 2.06773 R13 2.07093 0.00005 0.00007 0.00013 0.00020 2.07113 R14 2.28226 0.00016 0.00034 0.00006 0.00040 2.28266 R15 2.92181 -0.00004 0.00008 -0.00009 -0.00002 2.92180 R16 2.27837 -0.00014 -0.00002 -0.00026 -0.00028 2.27809 R17 2.54358 0.00047 0.00111 0.00040 0.00151 2.54509 R18 2.74125 0.00014 0.00067 0.00013 0.00081 2.74205 R19 2.86487 0.00001 -0.00009 0.00011 0.00001 2.86488 R20 2.06727 0.00000 -0.00005 0.00002 -0.00003 2.06724 R21 2.06866 -0.00002 0.00007 -0.00015 -0.00008 2.06858 R22 2.06987 0.00000 0.00009 -0.00008 0.00002 2.06989 R23 2.06855 -0.00000 -0.00001 0.00002 0.00001 2.06855 R24 2.06889 -0.00001 -0.00007 0.00005 -0.00002 2.06887 A1 1.91479 0.00001 0.00001 -0.00009 -0.00008 1.91471 A2 1.93733 0.00001 -0.00008 0.00015 0.00007 1.93740 A3 1.93689 -0.00003 -0.00016 0.00005 -0.00010 1.93678 A4 1.89096 -0.00000 0.00004 -0.00002 0.00001 1.89097 A5 1.89075 0.00001 0.00008 -0.00003 0.00004 1.89079 A6 1.89188 0.00001 0.00012 -0.00006 0.00006 1.89194 A7 1.87463 0.00003 -0.00007 0.00012 0.00005 1.87468 A8 1.95947 -0.00002 0.00009 -0.00016 -0.00007 1.95939 A9 1.95921 -0.00001 -0.00006 -0.00003 -0.00009 1.95912 A10 1.89474 -0.00001 -0.00012 0.00005 -0.00006 1.89468 A11 1.89453 0.00000 -0.00016 0.00022 0.00006 1.89460 A12 1.87955 0.00001 0.00031 -0.00019 0.00012 1.87967 A13 2.02460 -0.00009 -0.00036 0.00006 -0.00030 2.02430 A14 2.17301 0.00007 -0.00019 0.00037 0.00020 2.17321 A15 1.93652 -0.00003 -0.00004 -0.00030 -0.00031 1.93621 A16 2.17359 -0.00004 0.00016 -0.00008 0.00011 2.17370 A17 1.93877 -0.00004 0.00038 0.00045 0.00083 1.93959 A18 1.91601 0.00005 0.00028 0.00001 0.00030 1.91631 A19 1.89709 -0.00001 -0.00067 0.00045 -0.00021 1.89688 A20 1.89529 -0.00001 -0.00002 -0.00029 -0.00032 1.89497 A21 1.92931 0.00001 0.00007 -0.00039 -0.00032 1.92898 A22 1.88669 -0.00000 -0.00004 -0.00025 -0.00030 1.88640 A23 2.14425 -0.00002 -0.00055 0.00020 -0.00035 2.14389 A24 2.06240 -0.00002 0.00025 -0.00017 0.00007 2.06247 A25 2.07650 0.00004 0.00030 -0.00003 0.00027 2.07677 A26 2.15516 0.00016 0.00117 0.00023 0.00141 2.15656 A27 1.93728 -0.00005 -0.00153 0.00036 -0.00117 1.93612 A28 2.19040 -0.00011 0.00033 -0.00061 -0.00027 2.19013 A29 2.02005 -0.00009 -0.00037 0.00013 -0.00023 2.01981 A30 1.87884 -0.00000 -0.00008 -0.00003 -0.00011 1.87873 A31 1.88900 -0.00001 -0.00016 0.00000 -0.00015 1.88885 A32 1.89139 0.00001 -0.00029 0.00027 -0.00001 1.89137 A33 1.96106 -0.00001 0.00020 -0.00016 0.00003 1.96110 A34 1.95971 -0.00001 -0.00014 0.00000 -0.00014 1.95957 A35 1.88164 0.00001 0.00045 -0.00007 0.00037 1.88201 A36 1.91415 0.00000 -0.00000 -0.00004 -0.00004 1.91410 A37 1.93576 0.00002 0.00012 0.00018 0.00030 1.93606 A38 1.93885 -0.00003 -0.00015 -0.00008 -0.00023 1.93862 A39 1.89009 -0.00000 -0.00006 0.00003 -0.00003 1.89006 A40 1.88962 0.00001 0.00004 -0.00006 -0.00002 1.88959 A41 1.89408 0.00001 0.00005 -0.00003 0.00002 1.89410 D1 -3.14028 0.00001 0.00060 0.00046 0.00106 -3.13922 D2 -1.05869 0.00000 0.00046 0.00051 0.00097 -1.05772 D3 1.06172 -0.00001 0.00087 0.00013 0.00100 1.06272 D4 -1.05095 0.00001 0.00060 0.00047 0.00107 -1.04988 D5 1.03064 0.00001 0.00047 0.00052 0.00098 1.03162 D6 -3.13213 -0.00000 0.00088 0.00013 0.00101 -3.13112 D7 1.05411 0.00001 0.00059 0.00053 0.00112 1.05523 D8 3.13570 0.00000 0.00046 0.00058 0.00103 3.13673 D9 -1.02707 -0.00001 0.00087 0.00019 0.00106 -1.02601 D10 -3.13300 0.00003 -0.00012 0.00153 0.00141 -3.13159 D11 1.02759 0.00004 -0.00011 0.00162 0.00150 1.02910 D12 -1.01084 0.00004 -0.00033 0.00169 0.00137 -1.00947 D13 -0.00767 -0.00002 -0.00190 0.00044 -0.00146 -0.00913 D14 3.12249 -0.00000 -0.00148 0.00028 -0.00119 3.12129 D15 3.13918 -0.00003 -0.00441 -0.00196 -0.00637 3.13281 D16 -1.04757 -0.00003 -0.00401 -0.00204 -0.00604 -1.05361 D17 1.01278 -0.00001 -0.00428 -0.00207 -0.00635 1.00643 D18 -0.01385 -0.00002 -0.00399 -0.00212 -0.00610 -0.01995 D19 2.08259 -0.00002 -0.00359 -0.00219 -0.00577 2.07681 D20 -2.14025 0.00000 -0.00386 -0.00222 -0.00609 -2.14634 D21 2.05655 0.00006 0.00419 0.00251 0.00671 2.06326 D22 -1.09425 0.00008 0.00379 0.00146 0.00526 -1.08899 D23 -0.05215 0.00002 0.00362 0.00241 0.00604 -0.04611 D24 3.08025 0.00004 0.00322 0.00136 0.00458 3.08483 D25 -2.11913 0.00003 0.00367 0.00312 0.00678 -2.11235 D26 1.01326 0.00005 0.00327 0.00207 0.00533 1.01859 D27 2.84711 -0.00000 -0.00570 -0.00018 -0.00588 2.84124 D28 -0.32146 -0.00000 -0.00604 -0.00087 -0.00692 -0.32838 D29 -0.30331 0.00002 -0.00610 -0.00119 -0.00728 -0.31059 D30 2.81130 0.00002 -0.00644 -0.00188 -0.00832 2.80298 D31 3.12027 0.00005 0.00218 0.00143 0.00360 3.12387 D32 -0.04897 0.00006 0.00183 0.00073 0.00257 -0.04640 D33 -3.09170 -0.00009 -0.00032 -0.00388 -0.00420 -3.09590 D34 -0.96803 -0.00011 -0.00022 -0.00409 -0.00431 -0.97234 D35 1.06807 -0.00009 0.00007 -0.00403 -0.00396 1.06411 D36 -3.13948 -0.00001 0.00044 -0.00089 -0.00045 -3.13994 D37 1.05684 -0.00001 0.00044 -0.00101 -0.00058 1.05627 D38 -1.05127 -0.00001 0.00039 -0.00104 -0.00065 -1.05192 D39 1.06552 0.00001 0.00056 -0.00077 -0.00021 1.06531 D40 -1.02134 0.00000 0.00056 -0.00090 -0.00033 -1.02167 D41 -3.12946 0.00000 0.00052 -0.00093 -0.00041 -3.12987 D42 -1.05916 0.00001 -0.00005 -0.00056 -0.00062 -1.05978 D43 3.13717 -0.00000 -0.00006 -0.00069 -0.00075 3.13642 D44 1.02905 -0.00000 -0.00010 -0.00071 -0.00082 1.02823 Item Value Threshold Converged? Maximum Force 0.000474 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.020342 0.010000 NO RMS Displacement 0.005524 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516392 0.000000 3 O 2.392274 1.451354 0.000000 4 C 3.642310 2.370776 1.343648 0.000000 5 O 4.166890 2.684132 2.263336 1.212715 0.000000 6 C 4.734855 3.713010 2.361428 1.520232 2.423338 7 C 6.082870 4.879346 3.694416 2.508874 2.788423 8 O 6.935276 5.758300 4.577704 3.438848 3.651904 9 C 6.662336 5.359193 4.382943 3.148864 3.030063 10 O 7.692188 6.314645 5.452202 4.160497 3.786264 11 O 6.172023 4.985471 4.074048 3.088008 3.126243 12 C 7.055749 5.878012 5.202456 4.298829 4.095512 13 C 6.783215 5.832786 5.299335 4.738421 4.703678 14 H 1.095331 2.149246 3.349576 4.489722 4.799961 15 H 1.094664 2.165117 2.653948 3.930288 4.593171 16 H 1.094569 2.164604 2.655858 3.926132 4.588039 17 H 2.180553 1.094427 2.077309 2.635755 2.640034 18 H 2.180264 1.094303 2.077158 2.627670 2.631178 19 H 4.840424 4.010301 2.641698 2.152928 3.114987 20 H 4.811485 3.989734 2.605446 2.140044 3.122992 21 H 7.178058 5.888018 5.409943 4.429712 3.924024 22 H 8.052948 6.882773 6.097921 5.132435 4.972596 23 H 7.646544 6.714039 6.304939 5.750097 5.596856 24 H 5.871718 4.970076 4.631893 4.249038 4.197648 25 H 6.913723 6.116808 5.418360 4.976776 5.193013 6 7 8 9 10 6 C 0.000000 7 C 1.521672 0.000000 8 O 2.401651 1.207930 0.000000 9 C 2.632017 1.546148 2.379079 0.000000 10 O 3.738120 2.429958 2.816609 1.205511 0.000000 11 O 2.779579 2.385857 3.468771 1.346806 2.269824 12 C 4.212818 3.736994 4.717644 2.369806 2.696700 13 C 4.810092 4.761918 5.860721 3.645156 4.179113 14 H 5.710744 6.984600 7.839658 7.466999 8.433493 15 H 4.836666 6.238759 7.176804 6.729376 7.821627 16 H 4.824576 6.229034 6.941173 7.034670 8.082678 17 H 4.044992 5.036715 6.032393 5.192888 6.083363 18 H 4.027629 5.022409 5.749012 5.579581 6.413011 19 H 1.094196 2.138565 2.525732 3.537960 4.548151 20 H 1.095996 2.164724 3.117016 2.896759 4.087011 21 H 4.610988 4.036755 4.953875 2.604796 2.624198 22 H 4.789286 4.072327 4.874219 2.644846 2.665339 23 H 5.880892 5.736458 6.791465 4.489496 4.811072 24 H 4.626075 4.845643 6.017717 3.921158 4.590964 25 H 4.800560 4.872961 5.949862 3.947104 4.615340 11 12 13 14 15 11 O 0.000000 12 C 1.451031 0.000000 13 C 2.395268 1.516031 0.000000 14 H 6.960673 7.721444 7.388761 0.000000 15 H 6.056566 6.874189 6.403671 1.775605 0.000000 16 H 6.683042 7.712926 7.548205 1.775416 1.775609 17 H 4.656504 5.313622 5.148985 2.521028 2.530941 18 H 5.441544 6.356243 6.511188 2.522539 3.088195 19 H 3.838917 5.283638 5.873363 5.852733 5.020336 20 H 2.605097 3.973053 4.308816 5.829421 4.661694 21 H 2.072430 1.093938 2.181057 7.736929 7.127220 22 H 2.074796 1.094647 2.180526 8.761611 7.848054 23 H 3.351375 2.148491 1.095336 8.162926 7.249996 24 H 2.659599 2.163816 1.094632 6.402301 5.500073 25 H 2.659848 2.165776 1.094799 7.609788 6.405459 16 17 18 19 20 16 H 0.000000 17 H 3.088056 0.000000 18 H 2.528098 1.767314 0.000000 19 H 4.679265 4.588154 4.210600 0.000000 20 H 4.971637 4.219830 4.555144 1.772830 0.000000 21 H 7.882249 5.238464 6.222605 5.680658 4.594435 22 H 8.656861 6.373921 7.341500 5.798098 4.517118 23 H 8.473828 5.932279 7.371537 6.952071 5.401701 24 H 6.709557 4.202084 5.687830 5.675546 4.177353 25 H 7.603498 5.555732 6.895696 5.789292 4.086802 21 22 23 24 25 21 H 0.000000 22 H 1.768709 0.000000 23 H 2.524088 2.521189 0.000000 24 H 2.527152 3.087754 1.775003 0.000000 25 H 3.089301 2.530812 1.774838 1.777155 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.534892 0.776877 -0.198909 2 6 0 -3.265014 0.446800 0.561292 3 8 0 -2.348395 -0.177736 -0.374761 4 6 0 -1.160331 -0.554437 0.127227 5 8 0 -0.820679 -0.397121 1.280728 6 6 0 -0.305348 -1.218162 -0.940283 7 6 0 1.046238 -1.635527 -0.379474 8 8 0 1.413671 -2.785662 -0.343758 9 6 0 1.988344 -0.531017 0.152568 10 8 0 2.927565 -0.747921 0.876497 11 8 0 1.634933 0.676014 -0.329162 12 6 0 2.439501 1.795273 0.124071 13 6 0 1.847596 3.057579 -0.471396 14 1 0 -5.254981 1.254113 0.474491 15 1 0 -4.329609 1.463489 -1.026383 16 1 0 -4.993598 -0.129106 -0.607399 17 1 0 -2.785654 1.339348 0.975230 18 1 0 -3.445419 -0.247466 1.387698 19 1 0 -0.814230 -2.108408 -1.322078 20 1 0 -0.176035 -0.516989 -1.772654 21 1 0 2.426405 1.805255 1.217885 22 1 0 3.472755 1.629848 -0.197288 23 1 0 2.432863 3.926116 -0.150665 24 1 0 0.813825 3.198625 -0.140275 25 1 0 1.860362 3.020258 -1.565484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0342650 0.4706522 0.3592362 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 822.6706245445 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.207477367 A.U. after 10 cycles Convg = 0.4102D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000152686 RMS 0.000044024 Step number 14 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 2.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00235 0.00253 0.00665 0.01369 Eigenvalues --- 0.01890 0.02449 0.03045 0.03412 0.03709 Eigenvalues --- 0.04506 0.05020 0.05370 0.05414 0.05433 Eigenvalues --- 0.05445 0.05455 0.05568 0.05600 0.05608 Eigenvalues --- 0.05929 0.06976 0.09967 0.11669 0.11731 Eigenvalues --- 0.13743 0.13804 0.13924 0.16000 0.16001 Eigenvalues --- 0.16008 0.16018 0.16020 0.16121 0.21939 Eigenvalues --- 0.22059 0.23156 0.24478 0.24877 0.25057 Eigenvalues --- 0.25536 0.25587 0.26262 0.28320 0.28562 Eigenvalues --- 0.28864 0.32904 0.34334 0.34352 0.34366 Eigenvalues --- 0.34386 0.34492 0.34557 0.34582 0.34598 Eigenvalues --- 0.34623 0.34628 0.34673 0.34974 0.36815 Eigenvalues --- 0.38716 0.49585 0.56506 0.57157 0.75490 Eigenvalues --- 0.83945 0.92206 0.92623 1.058981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.95591 -0.98545 -0.03050 0.11588 -0.07944 DIIS coeff's: -0.00919 -0.00096 0.01697 -0.00307 0.00369 DIIS coeff's: 0.00776 0.01271 -0.00431 Cosine: 0.558 > 0.500 Length: 1.317 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00846721 RMS(Int)= 0.00002646 Iteration 2 RMS(Cart)= 0.00003543 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86557 -0.00001 0.00012 -0.00002 0.00010 2.86567 R2 2.06988 0.00001 0.00001 0.00001 0.00001 2.06989 R3 2.06862 -0.00000 0.00001 -0.00002 -0.00001 2.06861 R4 2.06844 -0.00000 -0.00002 0.00001 -0.00001 2.06843 R5 2.74266 -0.00010 -0.00025 0.00000 -0.00025 2.74241 R6 2.06817 0.00001 0.00005 0.00002 0.00007 2.06823 R7 2.06793 -0.00000 -0.00000 -0.00003 -0.00003 2.06790 R8 2.53913 -0.00015 0.00054 -0.00008 0.00046 2.53958 R9 2.29170 -0.00005 -0.00009 -0.00008 -0.00017 2.29153 R10 2.87282 -0.00013 -0.00003 -0.00012 -0.00015 2.87267 R11 2.87554 -0.00007 -0.00047 -0.00000 -0.00047 2.87507 R12 2.06773 0.00001 0.00007 0.00000 0.00007 2.06780 R13 2.07113 -0.00002 0.00010 -0.00008 0.00002 2.07115 R14 2.28266 -0.00011 0.00032 -0.00012 0.00020 2.28286 R15 2.92180 -0.00012 -0.00053 -0.00002 -0.00054 2.92125 R16 2.27809 -0.00008 -0.00025 0.00007 -0.00018 2.27790 R17 2.54509 -0.00003 0.00114 0.00009 0.00123 2.54633 R18 2.74205 -0.00010 0.00023 -0.00004 0.00020 2.74225 R19 2.86488 -0.00000 0.00004 0.00002 0.00007 2.86495 R20 2.06724 0.00001 0.00006 0.00002 0.00008 2.06732 R21 2.06858 -0.00001 -0.00007 -0.00004 -0.00011 2.06847 R22 2.06989 0.00000 -0.00000 0.00001 0.00001 2.06990 R23 2.06855 -0.00001 0.00002 -0.00004 -0.00002 2.06853 R24 2.06887 -0.00000 -0.00001 0.00000 -0.00000 2.06887 A1 1.91471 0.00001 -0.00018 0.00015 -0.00003 1.91468 A2 1.93740 -0.00000 0.00010 -0.00011 -0.00001 1.93739 A3 1.93678 -0.00001 -0.00006 0.00004 -0.00003 1.93676 A4 1.89097 -0.00000 0.00005 -0.00003 0.00001 1.89098 A5 1.89079 -0.00000 0.00007 -0.00002 0.00005 1.89084 A6 1.89194 0.00000 0.00004 -0.00003 0.00002 1.89195 A7 1.87468 0.00001 0.00008 0.00006 0.00015 1.87483 A8 1.95939 -0.00001 -0.00022 -0.00006 -0.00028 1.95911 A9 1.95912 0.00000 -0.00014 0.00005 -0.00009 1.95903 A10 1.89468 -0.00000 -0.00002 0.00003 0.00002 1.89469 A11 1.89460 0.00000 0.00028 -0.00007 0.00021 1.89481 A12 1.87967 -0.00000 0.00003 -0.00002 0.00001 1.87968 A13 2.02430 -0.00006 -0.00039 0.00026 -0.00013 2.02417 A14 2.17321 0.00000 0.00022 -0.00029 -0.00006 2.17315 A15 1.93621 0.00004 -0.00050 0.00023 -0.00027 1.93594 A16 2.17370 -0.00004 0.00026 0.00006 0.00033 2.17403 A17 1.93959 -0.00008 0.00072 0.00031 0.00103 1.94063 A18 1.91631 0.00004 0.00018 -0.00054 -0.00037 1.91594 A19 1.89688 0.00002 -0.00030 0.00046 0.00017 1.89706 A20 1.89497 0.00001 -0.00043 -0.00008 -0.00051 1.89446 A21 1.92898 0.00001 0.00022 -0.00020 0.00003 1.92901 A22 1.88640 -0.00001 -0.00043 0.00004 -0.00040 1.88600 A23 2.14389 0.00009 -0.00040 0.00018 -0.00022 2.14368 A24 2.06247 -0.00004 0.00042 0.00014 0.00056 2.06303 A25 2.07677 -0.00005 -0.00004 -0.00032 -0.00036 2.07642 A26 2.15656 -0.00001 0.00117 -0.00042 0.00076 2.15732 A27 1.93612 0.00006 -0.00064 0.00017 -0.00047 1.93565 A28 2.19013 -0.00005 -0.00054 0.00024 -0.00029 2.18983 A29 2.01981 -0.00014 -0.00036 -0.00006 -0.00042 2.01939 A30 1.87873 -0.00001 -0.00004 -0.00006 -0.00009 1.87863 A31 1.88885 0.00000 -0.00013 0.00004 -0.00009 1.88875 A32 1.89137 0.00000 0.00021 -0.00008 0.00013 1.89151 A33 1.96110 -0.00001 -0.00013 -0.00006 -0.00019 1.96091 A34 1.95957 0.00002 -0.00015 0.00026 0.00011 1.95968 A35 1.88201 -0.00001 0.00026 -0.00012 0.00014 1.88215 A36 1.91410 0.00000 -0.00014 0.00011 -0.00003 1.91408 A37 1.93606 -0.00001 0.00032 -0.00021 0.00011 1.93617 A38 1.93862 -0.00000 -0.00024 0.00012 -0.00011 1.93851 A39 1.89006 0.00000 0.00002 -0.00002 0.00000 1.89007 A40 1.88959 0.00000 0.00002 0.00003 0.00005 1.88964 A41 1.89410 0.00000 0.00001 -0.00003 -0.00002 1.89409 D1 -3.13922 0.00000 0.00099 -0.00070 0.00029 -3.13894 D2 -1.05772 0.00000 0.00089 -0.00065 0.00024 -1.05748 D3 1.06272 -0.00001 0.00066 -0.00068 -0.00002 1.06270 D4 -1.04988 0.00001 0.00098 -0.00071 0.00027 -1.04961 D5 1.03162 0.00000 0.00089 -0.00067 0.00022 1.03184 D6 -3.13112 -0.00000 0.00066 -0.00069 -0.00003 -3.13116 D7 1.05523 0.00000 0.00106 -0.00079 0.00027 1.05550 D8 3.13673 -0.00000 0.00097 -0.00075 0.00022 3.13695 D9 -1.02601 -0.00001 0.00073 -0.00078 -0.00004 -1.02605 D10 -3.13159 0.00003 0.00301 0.00184 0.00484 -3.12675 D11 1.02910 0.00004 0.00324 0.00185 0.00508 1.03418 D12 -1.00947 0.00004 0.00305 0.00189 0.00494 -1.00453 D13 -0.00913 0.00001 0.00037 -0.00045 -0.00008 -0.00921 D14 3.12129 0.00000 0.00035 -0.00083 -0.00048 3.12081 D15 3.13281 -0.00001 -0.00457 -0.00229 -0.00686 3.12595 D16 -1.05361 -0.00002 -0.00454 -0.00254 -0.00708 -1.06068 D17 1.00643 0.00001 -0.00513 -0.00254 -0.00767 0.99876 D18 -0.01995 -0.00002 -0.00459 -0.00267 -0.00727 -0.02722 D19 2.07681 -0.00003 -0.00456 -0.00293 -0.00749 2.06932 D20 -2.14634 0.00000 -0.00516 -0.00293 -0.00808 -2.15442 D21 2.06326 0.00004 -0.00315 0.00189 -0.00126 2.06200 D22 -1.08899 0.00009 -0.00348 0.00161 -0.00187 -1.09086 D23 -0.04611 0.00003 -0.00353 0.00242 -0.00111 -0.04722 D24 3.08483 0.00007 -0.00386 0.00214 -0.00173 3.08310 D25 -2.11235 0.00002 -0.00287 0.00254 -0.00033 -2.11268 D26 1.01859 0.00007 -0.00320 0.00226 -0.00095 1.01764 D27 2.84124 -0.00001 -0.00151 -0.00068 -0.00220 2.83904 D28 -0.32838 0.00002 -0.00168 -0.00055 -0.00223 -0.33062 D29 -0.31059 0.00003 -0.00185 -0.00095 -0.00279 -0.31338 D30 2.80298 0.00007 -0.00201 -0.00082 -0.00282 2.80015 D31 3.12387 -0.00001 0.00206 0.00081 0.00287 3.12674 D32 -0.04640 0.00003 0.00192 0.00092 0.00285 -0.04355 D33 -3.09590 -0.00008 -0.00671 -0.00431 -0.01103 -3.10692 D34 -0.97234 -0.00009 -0.00697 -0.00439 -0.01136 -0.98370 D35 1.06411 -0.00010 -0.00663 -0.00455 -0.01118 1.05293 D36 -3.13994 -0.00001 -0.00067 0.00038 -0.00029 -3.14023 D37 1.05627 -0.00001 -0.00081 0.00046 -0.00035 1.05592 D38 -1.05192 -0.00000 -0.00089 0.00056 -0.00032 -1.05225 D39 1.06531 0.00000 -0.00041 0.00041 -0.00000 1.06531 D40 -1.02167 0.00000 -0.00055 0.00049 -0.00006 -1.02173 D41 -3.12987 0.00000 -0.00062 0.00059 -0.00004 -3.12990 D42 -1.05978 0.00000 -0.00053 0.00041 -0.00012 -1.05991 D43 3.13642 0.00000 -0.00067 0.00049 -0.00018 3.13624 D44 1.02823 0.00001 -0.00074 0.00059 -0.00016 1.02807 Item Value Threshold Converged? Maximum Force 0.000153 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.033163 0.010000 NO RMS Displacement 0.008466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516445 0.000000 3 O 2.392343 1.451223 0.000000 4 C 3.642514 2.370766 1.343890 0.000000 5 O 4.166876 2.684027 2.263435 1.212624 0.000000 6 C 4.734780 3.712760 2.361333 1.520152 2.423396 7 C 6.083331 4.879948 3.694771 2.509489 2.789993 8 O 6.936685 5.759678 4.579215 3.438956 3.651140 9 C 6.662750 5.360233 4.382646 3.151189 3.037226 10 O 7.692182 6.315110 5.451628 4.161817 3.791487 11 O 6.172399 4.987193 4.073301 3.092561 3.138711 12 C 7.058224 5.882314 5.203113 4.305153 4.111596 13 C 6.794974 5.847699 5.306763 4.752184 4.730203 14 H 1.095338 2.149273 3.349582 4.489798 4.799783 15 H 1.094659 2.165150 2.653939 3.931795 4.595291 16 H 1.094564 2.164627 2.656086 3.925173 4.586008 17 H 2.180429 1.094463 2.077234 2.637765 2.643721 18 H 2.180234 1.094288 2.077188 2.625765 2.627443 19 H 4.842247 4.011643 2.644211 2.152618 3.112621 20 H 4.808801 3.987333 2.602161 2.140110 3.125372 21 H 7.173859 5.886148 5.406103 4.432539 3.936861 22 H 8.056158 6.886322 6.098454 5.136557 4.983595 23 H 7.658465 6.728890 6.311943 5.763186 5.622862 24 H 5.883551 4.987419 4.640159 4.265537 4.229707 25 H 6.932012 6.136809 5.430013 4.992725 5.219848 6 7 8 9 10 6 C 0.000000 7 C 1.521421 0.000000 8 O 2.401376 1.208037 0.000000 9 C 2.632000 1.545860 2.378665 0.000000 10 O 3.737973 2.430100 2.817041 1.205415 0.000000 11 O 2.779977 2.385750 3.468420 1.347459 2.270158 12 C 4.213656 3.736846 4.716969 2.370126 2.696471 13 C 4.812972 4.762208 5.859528 3.645863 4.179148 14 H 5.710596 6.985148 7.841019 7.467942 8.433897 15 H 4.837588 6.239360 7.178369 6.729214 7.820845 16 H 4.823624 6.229076 6.942366 7.034623 8.082631 17 H 4.046127 5.038145 6.034288 5.194903 6.084241 18 H 4.026273 5.022887 5.750217 5.581350 6.414499 19 H 1.094233 2.137995 2.524824 3.537513 4.547781 20 H 1.096008 2.164532 3.116915 2.896558 4.086970 21 H 4.611276 4.039878 4.958753 2.609375 2.631343 22 H 4.789073 4.068517 4.868281 2.640397 2.657407 23 H 5.883540 5.736645 6.790198 4.490060 4.810913 24 H 4.629895 4.848946 6.020796 3.924985 4.595496 25 H 4.803913 4.870572 5.944134 3.944932 4.611173 11 12 13 14 15 11 O 0.000000 12 C 1.451135 0.000000 13 C 2.395298 1.516066 0.000000 14 H 6.962083 7.725588 7.404097 0.000000 15 H 6.055860 6.874706 6.411951 1.775614 0.000000 16 H 6.682486 7.714295 7.557157 1.775447 1.775611 17 H 4.659974 5.319969 5.168444 2.520749 2.530834 18 H 5.444400 6.362459 6.528647 2.522470 3.088165 19 H 3.838777 5.283893 5.875152 5.854172 5.023490 20 H 2.604142 3.972210 4.307378 5.827044 4.659997 21 H 2.072481 1.093978 2.180986 7.733680 7.120073 22 H 2.074938 1.094588 2.180588 8.766186 7.851045 23 H 3.351425 2.148506 1.095342 8.178871 7.258109 24 H 2.659522 2.163920 1.094620 6.418396 5.505774 25 H 2.659890 2.165725 1.094797 7.632017 6.422132 16 17 18 19 20 16 H 0.000000 17 H 3.087972 0.000000 18 H 2.528048 1.767338 0.000000 19 H 4.680236 4.590538 4.210269 0.000000 20 H 4.967657 4.219503 4.552014 1.772612 0.000000 21 H 7.878518 5.236548 6.224265 5.681436 4.591902 22 H 8.658551 6.379784 7.345197 5.796704 4.518427 23 H 8.483048 5.951451 7.389437 6.953759 5.400388 24 H 6.718729 4.224674 5.709670 5.678906 4.173501 25 H 7.617545 5.581439 6.916249 5.790599 4.087371 21 22 23 24 25 21 H 0.000000 22 H 1.768783 0.000000 23 H 2.523962 2.521304 0.000000 24 H 2.527157 3.087828 1.775000 0.000000 25 H 3.089212 2.530751 1.774870 1.777132 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.534426 0.786008 -0.200088 2 6 0 -3.266889 0.449295 0.561215 3 8 0 -2.348384 -0.169725 -0.376448 4 6 0 -1.164198 -0.556369 0.127784 5 8 0 -0.829750 -0.411751 1.284368 6 6 0 -0.307233 -1.213620 -0.942026 7 6 0 1.043808 -1.634075 -0.382895 8 8 0 1.410709 -2.784655 -0.352852 9 6 0 1.986794 -0.533217 0.154293 10 8 0 2.924510 -0.753272 0.879063 11 8 0 1.635742 0.676341 -0.324641 12 6 0 2.443859 1.792301 0.130740 13 6 0 1.864300 3.056036 -0.473862 14 1 0 -5.255667 1.259631 0.474640 15 1 0 -4.326145 1.477875 -1.022412 16 1 0 -4.993132 -0.116676 -0.615804 17 1 0 -2.787860 1.338650 0.982436 18 1 0 -3.450387 -0.250220 1.382478 19 1 0 -0.815327 -2.101989 -1.329307 20 1 0 -0.177458 -0.508099 -1.770658 21 1 0 2.422132 1.806478 1.224410 22 1 0 3.478495 1.619342 -0.181888 23 1 0 2.452297 3.922160 -0.151585 24 1 0 0.828815 3.204573 -0.151525 25 1 0 1.885531 3.014611 -1.567669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0333580 0.4699220 0.3589369 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 822.4075249251 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.207478088 A.U. after 10 cycles Convg = 0.6115D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000402206 RMS 0.000082888 Step number 15 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.25D+00 RLast= 2.90D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00234 0.00252 0.00385 0.01375 Eigenvalues --- 0.01926 0.02450 0.03035 0.03342 0.03739 Eigenvalues --- 0.04505 0.05005 0.05370 0.05415 0.05433 Eigenvalues --- 0.05447 0.05457 0.05509 0.05601 0.05609 Eigenvalues --- 0.05903 0.07047 0.09951 0.11677 0.11731 Eigenvalues --- 0.13735 0.13800 0.13887 0.16001 0.16001 Eigenvalues --- 0.16008 0.16014 0.16020 0.16125 0.21960 Eigenvalues --- 0.22051 0.23244 0.24611 0.25053 0.25076 Eigenvalues --- 0.25351 0.25634 0.27959 0.28295 0.28556 Eigenvalues --- 0.28995 0.32785 0.34333 0.34352 0.34369 Eigenvalues --- 0.34385 0.34476 0.34571 0.34580 0.34598 Eigenvalues --- 0.34623 0.34629 0.34674 0.35075 0.36988 Eigenvalues --- 0.38682 0.47915 0.56357 0.57433 0.80133 Eigenvalues --- 0.84738 0.92272 0.93967 1.050081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.37036 -1.60741 -0.11534 0.37470 -0.10952 DIIS coeff's: 0.10343 0.02594 -0.08158 0.03039 0.01817 DIIS coeff's: -0.00564 -0.00400 0.00050 Cosine: 0.850 > 0.500 Length: 1.735 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00795464 RMS(Int)= 0.00002273 Iteration 2 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86567 -0.00002 0.00010 -0.00008 0.00002 2.86568 R2 2.06989 0.00000 0.00005 -0.00006 -0.00001 2.06988 R3 2.06861 0.00000 -0.00002 0.00002 0.00000 2.06861 R4 2.06843 -0.00000 -0.00004 0.00004 0.00000 2.06843 R5 2.74241 -0.00007 -0.00042 0.00004 -0.00038 2.74203 R6 2.06823 0.00001 0.00006 0.00002 0.00009 2.06832 R7 2.06790 -0.00000 -0.00002 -0.00003 -0.00005 2.06785 R8 2.53958 -0.00028 -0.00017 -0.00004 -0.00021 2.53938 R9 2.29153 0.00002 -0.00006 0.00007 0.00001 2.29154 R10 2.87267 -0.00016 -0.00064 0.00022 -0.00042 2.87226 R11 2.87507 -0.00001 -0.00069 0.00042 -0.00027 2.87479 R12 2.06780 0.00002 0.00002 0.00006 0.00008 2.06788 R13 2.07115 -0.00004 0.00015 -0.00013 0.00002 2.07117 R14 2.28286 -0.00021 0.00003 -0.00005 -0.00002 2.28284 R15 2.92125 -0.00006 -0.00049 0.00014 -0.00035 2.92090 R16 2.27790 -0.00004 -0.00005 -0.00003 -0.00008 2.27782 R17 2.54633 -0.00040 0.00052 -0.00036 0.00016 2.54649 R18 2.74225 -0.00015 -0.00016 -0.00005 -0.00021 2.74203 R19 2.86495 -0.00001 0.00008 -0.00003 0.00005 2.86500 R20 2.06732 0.00001 0.00008 0.00006 0.00014 2.06746 R21 2.06847 -0.00000 -0.00011 0.00000 -0.00011 2.06836 R22 2.06990 -0.00000 0.00001 -0.00002 -0.00001 2.06989 R23 2.06853 0.00000 -0.00006 0.00007 0.00001 2.06854 R24 2.06887 -0.00000 0.00000 -0.00002 -0.00002 2.06885 A1 1.91468 0.00001 0.00013 -0.00012 0.00001 1.91469 A2 1.93739 0.00000 0.00001 0.00005 0.00006 1.93744 A3 1.93676 -0.00001 -0.00014 0.00009 -0.00005 1.93671 A4 1.89098 -0.00001 0.00001 -0.00002 -0.00001 1.89097 A5 1.89084 -0.00000 0.00003 -0.00002 0.00001 1.89085 A6 1.89195 -0.00000 -0.00003 0.00001 -0.00002 1.89193 A7 1.87483 -0.00001 0.00029 -0.00028 0.00001 1.87484 A8 1.95911 0.00000 -0.00038 0.00012 -0.00026 1.95885 A9 1.95903 0.00002 0.00000 0.00018 0.00019 1.95921 A10 1.89469 -0.00000 -0.00010 -0.00003 -0.00013 1.89456 A11 1.89481 0.00000 0.00027 0.00002 0.00029 1.89510 A12 1.87968 -0.00001 -0.00007 -0.00002 -0.00009 1.87959 A13 2.02417 -0.00005 -0.00009 0.00008 -0.00001 2.02416 A14 2.17315 0.00006 -0.00003 0.00005 0.00003 2.17318 A15 1.93594 0.00009 0.00007 0.00013 0.00019 1.93613 A16 2.17403 -0.00015 -0.00005 -0.00018 -0.00023 2.17380 A17 1.94063 -0.00031 0.00012 -0.00000 0.00012 1.94075 A18 1.91594 0.00014 -0.00001 -0.00020 -0.00021 1.91573 A19 1.89706 0.00003 0.00052 0.00010 0.00062 1.89768 A20 1.89446 0.00006 -0.00022 0.00006 -0.00017 1.89429 A21 1.92901 0.00009 -0.00029 -0.00005 -0.00032 1.92869 A22 1.88600 -0.00001 -0.00014 0.00009 -0.00006 1.88594 A23 2.14368 0.00018 0.00038 0.00003 0.00040 2.14408 A24 2.06303 -0.00022 0.00010 -0.00031 -0.00021 2.06282 A25 2.07642 0.00004 -0.00047 0.00028 -0.00019 2.07622 A26 2.15732 -0.00006 -0.00007 0.00001 -0.00006 2.15726 A27 1.93565 0.00007 0.00027 0.00007 0.00034 1.93600 A28 2.18983 0.00000 -0.00019 -0.00009 -0.00028 2.18955 A29 2.01939 -0.00008 -0.00042 0.00012 -0.00031 2.01908 A30 1.87863 -0.00000 -0.00018 0.00012 -0.00006 1.87858 A31 1.88875 0.00000 -0.00008 -0.00017 -0.00025 1.88850 A32 1.89151 -0.00000 0.00028 0.00013 0.00041 1.89192 A33 1.96091 -0.00001 -0.00033 -0.00011 -0.00044 1.96047 A34 1.95968 0.00003 0.00036 0.00012 0.00048 1.96016 A35 1.88215 -0.00002 -0.00004 -0.00009 -0.00013 1.88202 A36 1.91408 0.00001 0.00002 0.00011 0.00013 1.91421 A37 1.93617 -0.00001 -0.00013 0.00008 -0.00004 1.93613 A38 1.93851 -0.00000 -0.00004 -0.00010 -0.00014 1.93836 A39 1.89007 0.00000 0.00008 -0.00005 0.00003 1.89009 A40 1.88964 -0.00000 0.00008 0.00000 0.00008 1.88972 A41 1.89409 0.00000 0.00000 -0.00004 -0.00004 1.89404 D1 -3.13894 0.00001 0.00024 0.00024 0.00048 -3.13846 D2 -1.05748 -0.00001 0.00008 0.00009 0.00017 -1.05731 D3 1.06270 -0.00000 -0.00028 0.00029 0.00000 1.06271 D4 -1.04961 0.00001 0.00034 0.00017 0.00051 -1.04910 D5 1.03184 -0.00000 0.00018 0.00002 0.00020 1.03204 D6 -3.13116 0.00000 -0.00018 0.00022 0.00003 -3.13112 D7 1.05550 0.00000 0.00021 0.00028 0.00049 1.05598 D8 3.13695 -0.00001 0.00005 0.00013 0.00018 3.13713 D9 -1.02605 -0.00000 -0.00031 0.00032 0.00001 -1.02604 D10 -3.12675 0.00002 0.00493 0.00121 0.00614 -3.12061 D11 1.03418 0.00002 0.00527 0.00125 0.00652 1.04071 D12 -1.00453 0.00004 0.00526 0.00128 0.00654 -0.99799 D13 -0.00921 -0.00001 0.00062 -0.00079 -0.00016 -0.00937 D14 3.12081 0.00001 0.00004 -0.00093 -0.00088 3.11992 D15 3.12595 -0.00001 -0.00464 -0.00280 -0.00744 3.11851 D16 -1.06068 -0.00004 -0.00486 -0.00285 -0.00771 -1.06840 D17 0.99876 0.00005 -0.00474 -0.00280 -0.00753 0.99122 D18 -0.02722 0.00001 -0.00522 -0.00293 -0.00816 -0.03538 D19 2.06932 -0.00002 -0.00544 -0.00299 -0.00843 2.06089 D20 -2.15442 0.00006 -0.00532 -0.00294 -0.00825 -2.16267 D21 2.06200 0.00011 0.00546 0.00158 0.00703 2.06903 D22 -1.09086 0.00018 0.00555 0.00094 0.00649 -1.08437 D23 -0.04722 0.00008 0.00555 0.00178 0.00733 -0.03990 D24 3.08310 0.00015 0.00564 0.00114 0.00678 3.08988 D25 -2.11268 0.00001 0.00602 0.00167 0.00769 -2.10499 D26 1.01764 0.00008 0.00611 0.00103 0.00714 1.02478 D27 2.83904 0.00001 0.00047 0.00029 0.00076 2.83980 D28 -0.33062 0.00008 0.00058 0.00005 0.00063 -0.32998 D29 -0.31338 0.00008 0.00056 -0.00033 0.00023 -0.31314 D30 2.80015 0.00015 0.00068 -0.00056 0.00011 2.80027 D31 3.12674 -0.00005 0.00151 0.00030 0.00182 3.12856 D32 -0.04355 0.00003 0.00164 0.00006 0.00170 -0.04185 D33 -3.10692 -0.00004 -0.01135 -0.00273 -0.01408 -3.12100 D34 -0.98370 -0.00006 -0.01190 -0.00289 -0.01479 -0.99849 D35 1.05293 -0.00008 -0.01184 -0.00302 -0.01486 1.03807 D36 -3.14023 -0.00001 -0.00088 -0.00045 -0.00133 -3.14156 D37 1.05592 -0.00001 -0.00090 -0.00052 -0.00142 1.05450 D38 -1.05225 -0.00000 -0.00079 -0.00045 -0.00124 -1.05349 D39 1.06531 -0.00000 -0.00046 -0.00026 -0.00072 1.06458 D40 -1.02173 -0.00000 -0.00049 -0.00032 -0.00081 -1.02255 D41 -3.12990 0.00000 -0.00038 -0.00025 -0.00063 -3.13053 D42 -1.05991 0.00000 -0.00044 -0.00015 -0.00058 -1.06049 D43 3.13624 0.00000 -0.00046 -0.00021 -0.00067 3.13557 D44 1.02807 0.00001 -0.00035 -0.00014 -0.00049 1.02758 Item Value Threshold Converged? Maximum Force 0.000402 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.029991 0.010000 NO RMS Displacement 0.007947 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516453 0.000000 3 O 2.392196 1.451021 0.000000 4 C 3.642226 2.370493 1.343779 0.000000 5 O 4.166640 2.683829 2.263357 1.212630 0.000000 6 C 4.734428 3.712383 2.361214 1.519932 2.423058 7 C 6.082876 4.879484 3.694485 2.509294 2.789750 8 O 6.940221 5.763814 4.582919 3.441540 3.653176 9 C 6.656990 5.353447 4.376935 3.147214 3.033803 10 O 7.687482 6.309689 5.447233 4.159058 3.789188 11 O 6.161128 4.973818 4.062158 3.085120 3.132346 12 C 7.045208 5.867118 5.191272 4.298282 4.105910 13 C 6.788326 5.839802 5.300077 4.751939 4.734430 14 H 1.095334 2.149284 3.349412 4.489505 4.799532 15 H 1.094661 2.165200 2.653653 3.933069 4.597702 16 H 1.094565 2.164601 2.656171 3.923352 4.583141 17 H 2.180289 1.094508 2.076997 2.640075 2.648335 18 H 2.180354 1.094261 2.077206 2.623124 2.622551 19 H 4.844021 4.013264 2.647272 2.152305 3.109767 20 H 4.806932 3.985581 2.599485 2.140384 3.127792 21 H 7.153119 5.864006 5.389427 4.422464 3.927640 22 H 8.045046 6.871719 6.087616 5.128362 4.973957 23 H 7.649842 6.718940 6.304035 5.761857 5.625594 24 H 5.874882 4.979772 4.632745 4.267408 4.239517 25 H 6.934180 6.136421 5.429294 4.996017 5.226531 6 7 8 9 10 6 C 0.000000 7 C 1.521276 0.000000 8 O 2.401494 1.208027 0.000000 9 C 2.631546 1.545673 2.378356 0.000000 10 O 3.737579 2.429853 2.816537 1.205372 0.000000 11 O 2.779774 2.385940 3.468497 1.347546 2.270033 12 C 4.213694 3.736702 4.716372 2.369873 2.695766 13 C 4.815324 4.762625 5.858456 3.645916 4.178634 14 H 5.710219 6.984685 7.844926 7.461639 8.428680 15 H 4.838475 6.239546 7.181409 6.724975 7.817430 16 H 4.822094 6.228012 6.945488 7.028774 8.077776 17 H 4.047450 5.038740 6.038975 5.188722 6.079401 18 H 4.024354 5.021541 5.754701 5.572965 6.407579 19 H 1.094274 2.137771 2.524787 3.537215 4.547015 20 H 1.096017 2.164180 3.114582 2.898734 4.088695 21 H 4.610541 4.043285 4.963922 2.614812 2.640980 22 H 4.788240 4.064363 4.862159 2.634249 2.646105 23 H 5.885558 5.736962 6.789097 4.490086 4.810344 24 H 4.632433 4.852029 6.023558 3.928482 4.600749 25 H 4.807576 4.868530 5.938777 3.941560 4.604984 11 12 13 14 15 11 O 0.000000 12 C 1.451021 0.000000 13 C 2.395177 1.516092 0.000000 14 H 6.949687 7.710829 7.396653 0.000000 15 H 6.046856 6.864266 6.406686 1.775607 0.000000 16 H 6.671974 7.702384 7.551095 1.775455 1.775599 17 H 4.646091 5.303423 5.159816 2.520507 2.530768 18 H 5.429313 6.345183 6.519739 2.522628 3.088270 19 H 3.839659 5.284730 5.878245 5.855593 5.026699 20 H 2.608804 3.977244 4.312749 5.825483 4.659359 21 H 2.072254 1.094050 2.180755 7.710325 7.102020 22 H 2.075095 1.094532 2.180905 8.752926 7.843568 23 H 3.351360 2.148622 1.095338 8.168943 7.251178 24 H 2.658720 2.163913 1.094623 6.409645 5.496729 25 H 2.660228 2.165635 1.094786 7.633940 6.426174 16 17 18 19 20 16 H 0.000000 17 H 3.087870 0.000000 18 H 2.528157 1.767296 0.000000 19 H 4.680838 4.593439 4.209949 0.000000 20 H 4.964350 4.219858 4.549076 1.772617 0.000000 21 H 7.859289 5.212466 6.200058 5.680772 4.595529 22 H 8.648671 6.363634 7.327219 5.797311 4.524501 23 H 8.475280 5.940339 7.378171 6.956530 5.405853 24 H 6.710303 4.217166 5.702725 5.681432 4.176481 25 H 7.619890 5.580645 6.914196 5.795752 4.094429 21 22 23 24 25 21 H 0.000000 22 H 1.768712 0.000000 23 H 2.523507 2.522023 0.000000 24 H 2.527092 3.088009 1.775015 0.000000 25 H 3.089001 2.530850 1.774907 1.777098 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.531709 0.781844 -0.199610 2 6 0 -3.262413 0.449230 0.560578 3 8 0 -2.344466 -0.170617 -0.376773 4 6 0 -1.161807 -0.560588 0.128188 5 8 0 -0.828170 -0.418074 1.285274 6 6 0 -0.305613 -1.219508 -0.940900 7 6 0 1.047704 -1.634297 -0.383439 8 8 0 1.421014 -2.782874 -0.356247 9 6 0 1.985138 -0.529735 0.155322 10 8 0 2.924782 -0.746476 0.878519 11 8 0 1.627384 0.679291 -0.320230 12 6 0 2.431831 1.797576 0.135583 13 6 0 1.857461 3.057972 -0.480884 14 1 0 -5.252500 1.256466 0.474890 15 1 0 -4.325851 1.471506 -1.024396 16 1 0 -4.989784 -0.122772 -0.611813 17 1 0 -2.784229 1.340710 0.978371 18 1 0 -3.443330 -0.248052 1.384274 19 1 0 -0.812277 -2.110828 -1.323362 20 1 0 -0.179263 -0.517272 -1.772857 21 1 0 2.400280 1.818060 1.228987 22 1 0 3.469200 1.622753 -0.166580 23 1 0 2.441963 3.926078 -0.157597 24 1 0 0.818903 3.207593 -0.169098 25 1 0 1.888969 3.010802 -1.574199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0322351 0.4709096 0.3594335 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 822.6357139492 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.207484081 A.U. after 10 cycles Convg = 0.4530D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000429753 RMS 0.000065755 Step number 16 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+02 RLast= 3.82D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00214 0.00239 0.00255 0.01214 Eigenvalues --- 0.01958 0.02449 0.02775 0.03285 0.03805 Eigenvalues --- 0.04498 0.05013 0.05357 0.05418 0.05429 Eigenvalues --- 0.05438 0.05458 0.05474 0.05600 0.05610 Eigenvalues --- 0.05889 0.06987 0.09955 0.11678 0.11729 Eigenvalues --- 0.13724 0.13785 0.13869 0.15991 0.16001 Eigenvalues --- 0.16012 0.16015 0.16027 0.16127 0.21963 Eigenvalues --- 0.22075 0.23257 0.24478 0.24627 0.25074 Eigenvalues --- 0.25262 0.25529 0.25748 0.28301 0.28564 Eigenvalues --- 0.29052 0.32851 0.34342 0.34352 0.34383 Eigenvalues --- 0.34411 0.34467 0.34560 0.34581 0.34599 Eigenvalues --- 0.34627 0.34631 0.34676 0.35105 0.37216 Eigenvalues --- 0.38664 0.45325 0.56120 0.57402 0.78096 Eigenvalues --- 0.86476 0.92205 0.93896 0.994661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.80441 -2.57976 0.09232 1.16924 -0.35380 DIIS coeff's: -0.20793 0.11024 -0.02394 0.05047 -0.01399 DIIS coeff's: -0.08034 0.01145 0.02128 0.00034 Cosine: 0.913 > 0.500 Length: 1.133 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01506274 RMS(Int)= 0.00005329 Iteration 2 RMS(Cart)= 0.00010449 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86568 -0.00002 -0.00007 0.00005 -0.00002 2.86566 R2 2.06988 0.00000 -0.00004 0.00006 0.00002 2.06990 R3 2.06861 0.00000 -0.00000 0.00001 0.00001 2.06862 R4 2.06843 0.00000 0.00003 -0.00003 -0.00000 2.06843 R5 2.74203 0.00004 -0.00045 0.00027 -0.00018 2.74185 R6 2.06832 0.00000 0.00011 -0.00004 0.00007 2.06839 R7 2.06785 0.00000 -0.00002 -0.00002 -0.00005 2.06781 R8 2.53938 -0.00018 -0.00047 -0.00002 -0.00049 2.53889 R9 2.29154 0.00004 0.00021 -0.00005 0.00016 2.29170 R10 2.87226 -0.00005 -0.00027 0.00001 -0.00026 2.87199 R11 2.87479 0.00008 0.00024 0.00014 0.00038 2.87517 R12 2.06788 0.00001 0.00009 0.00005 0.00014 2.06802 R13 2.07117 -0.00004 -0.00009 0.00005 -0.00005 2.07113 R14 2.28284 -0.00018 -0.00008 -0.00013 -0.00021 2.28263 R15 2.92090 0.00004 -0.00046 0.00028 -0.00018 2.92072 R16 2.27782 0.00005 0.00011 -0.00006 0.00005 2.27787 R17 2.54649 -0.00043 -0.00043 -0.00020 -0.00064 2.54586 R18 2.74203 -0.00010 -0.00055 0.00008 -0.00047 2.74156 R19 2.86500 -0.00001 0.00001 -0.00004 -0.00002 2.86498 R20 2.06746 0.00001 0.00018 0.00001 0.00019 2.06764 R21 2.06836 -0.00000 -0.00001 -0.00011 -0.00012 2.06825 R22 2.06989 -0.00000 0.00003 -0.00006 -0.00003 2.06986 R23 2.06854 0.00000 0.00004 0.00000 0.00004 2.06858 R24 2.06885 0.00000 -0.00007 0.00007 0.00000 2.06885 A1 1.91469 0.00002 -0.00001 0.00021 0.00019 1.91488 A2 1.93744 -0.00000 -0.00003 0.00002 -0.00001 1.93743 A3 1.93671 -0.00000 0.00002 -0.00010 -0.00008 1.93663 A4 1.89097 -0.00000 -0.00000 -0.00001 -0.00001 1.89096 A5 1.89085 -0.00001 0.00002 -0.00005 -0.00004 1.89082 A6 1.89193 -0.00000 0.00001 -0.00008 -0.00007 1.89187 A7 1.87484 0.00000 -0.00020 0.00034 0.00014 1.87498 A8 1.95885 0.00001 -0.00010 -0.00001 -0.00011 1.95874 A9 1.95921 0.00001 0.00027 -0.00010 0.00017 1.95938 A10 1.89456 -0.00001 -0.00015 -0.00007 -0.00022 1.89435 A11 1.89510 -0.00001 0.00022 -0.00006 0.00016 1.89527 A12 1.87959 -0.00001 -0.00004 -0.00012 -0.00015 1.87944 A13 2.02416 -0.00001 0.00014 -0.00005 0.00010 2.02425 A14 2.17318 0.00003 -0.00021 0.00015 -0.00004 2.17313 A15 1.93613 0.00009 0.00078 -0.00012 0.00067 1.93680 A16 2.17380 -0.00012 -0.00062 -0.00003 -0.00064 2.17317 A17 1.94075 -0.00021 0.00015 -0.00003 0.00012 1.94087 A18 1.91573 0.00010 -0.00018 0.00014 -0.00004 1.91569 A19 1.89768 0.00002 0.00067 0.00036 0.00104 1.89872 A20 1.89429 0.00004 -0.00001 -0.00023 -0.00024 1.89405 A21 1.92869 0.00007 -0.00054 0.00005 -0.00050 1.92819 A22 1.88594 -0.00002 -0.00009 -0.00031 -0.00041 1.88553 A23 2.14408 0.00010 0.00051 -0.00015 0.00037 2.14445 A24 2.06282 -0.00016 -0.00066 0.00000 -0.00066 2.06216 A25 2.07622 0.00006 0.00014 0.00015 0.00030 2.07652 A26 2.15726 -0.00005 -0.00026 0.00004 -0.00022 2.15704 A27 1.93600 -0.00002 0.00000 -0.00003 -0.00003 1.93597 A28 2.18955 0.00007 0.00025 -0.00001 0.00024 2.18979 A29 2.01908 -0.00000 -0.00032 0.00031 -0.00000 2.01908 A30 1.87858 0.00001 0.00009 0.00006 0.00016 1.87873 A31 1.88850 -0.00000 -0.00032 0.00007 -0.00025 1.88826 A32 1.89192 -0.00001 0.00038 -0.00015 0.00023 1.89215 A33 1.96047 0.00000 -0.00045 0.00019 -0.00026 1.96021 A34 1.96016 0.00001 0.00050 -0.00020 0.00030 1.96045 A35 1.88202 -0.00001 -0.00021 0.00003 -0.00018 1.88184 A36 1.91421 -0.00000 0.00026 -0.00024 0.00002 1.91423 A37 1.93613 0.00000 -0.00015 0.00030 0.00014 1.93627 A38 1.93836 0.00001 -0.00012 0.00013 0.00001 1.93838 A39 1.89009 -0.00000 -0.00003 -0.00010 -0.00013 1.88996 A40 1.88972 -0.00000 0.00013 -0.00008 0.00005 1.88976 A41 1.89404 -0.00001 -0.00007 -0.00003 -0.00010 1.89395 D1 -3.13846 0.00000 0.00022 0.00051 0.00073 -3.13773 D2 -1.05731 -0.00000 -0.00015 0.00064 0.00049 -1.05682 D3 1.06271 0.00000 -0.00008 0.00042 0.00034 1.06304 D4 -1.04910 0.00000 0.00019 0.00065 0.00084 -1.04826 D5 1.03204 0.00000 -0.00018 0.00078 0.00060 1.03264 D6 -3.13112 0.00000 -0.00011 0.00056 0.00044 -3.13068 D7 1.05598 -0.00000 0.00020 0.00050 0.00070 1.05668 D8 3.13713 -0.00000 -0.00018 0.00063 0.00046 3.13758 D9 -1.02604 -0.00000 -0.00011 0.00041 0.00030 -1.02574 D10 -3.12061 0.00001 0.00554 0.00052 0.00606 -3.11455 D11 1.04071 0.00001 0.00587 0.00036 0.00623 1.04694 D12 -0.99799 0.00002 0.00587 0.00057 0.00644 -0.99155 D13 -0.00937 -0.00002 -0.00066 -0.00033 -0.00098 -0.01035 D14 3.11992 -0.00000 -0.00139 -0.00042 -0.00181 3.11811 D15 3.11851 -0.00002 -0.01175 -0.00149 -0.01323 3.10529 D16 -1.06840 -0.00003 -0.01178 -0.00170 -0.01347 -1.08187 D17 0.99122 0.00002 -0.01159 -0.00178 -0.01338 0.97785 D18 -0.03538 0.00000 -0.01247 -0.00158 -0.01405 -0.04943 D19 2.06089 -0.00001 -0.01251 -0.00179 -0.01430 2.04660 D20 -2.16267 0.00004 -0.01232 -0.00187 -0.01420 -2.17687 D21 2.06903 0.00007 0.01381 0.00035 0.01416 2.08319 D22 -1.08437 0.00012 0.01429 0.00053 0.01483 -1.06955 D23 -0.03990 0.00005 0.01394 0.00034 0.01428 -0.02561 D24 3.08988 0.00010 0.01443 0.00052 0.01495 3.10484 D25 -2.10499 -0.00000 0.01440 0.00082 0.01521 -2.08978 D26 1.02478 0.00006 0.01489 0.00100 0.01588 1.04067 D27 2.83980 -0.00000 -0.00510 -0.00010 -0.00520 2.83459 D28 -0.32998 0.00005 -0.00549 0.00011 -0.00538 -0.33536 D29 -0.31314 0.00005 -0.00463 0.00007 -0.00456 -0.31770 D30 2.80027 0.00011 -0.00502 0.00028 -0.00474 2.79553 D31 3.12856 -0.00005 0.00084 -0.00083 0.00001 3.12856 D32 -0.04185 -0.00000 0.00042 -0.00061 -0.00019 -0.04204 D33 -3.12100 -0.00003 -0.01312 -0.00153 -0.01464 -3.13565 D34 -0.99849 -0.00002 -0.01378 -0.00122 -0.01500 -1.01349 D35 1.03807 -0.00004 -0.01400 -0.00123 -0.01523 1.02285 D36 -3.14156 0.00000 -0.00091 0.00066 -0.00025 3.14138 D37 1.05450 0.00000 -0.00094 0.00075 -0.00019 1.05431 D38 -1.05349 0.00000 -0.00067 0.00049 -0.00017 -1.05366 D39 1.06458 -0.00000 -0.00032 0.00042 0.00010 1.06468 D40 -1.02255 0.00000 -0.00035 0.00051 0.00016 -1.02239 D41 -3.13053 -0.00000 -0.00007 0.00025 0.00018 -3.13035 D42 -1.06049 -0.00000 -0.00008 0.00039 0.00031 -1.06018 D43 3.13557 0.00000 -0.00011 0.00048 0.00037 3.13594 D44 1.02758 0.00000 0.00017 0.00022 0.00039 1.02797 Item Value Threshold Converged? Maximum Force 0.000430 0.002500 YES RMS Force 0.000066 0.001667 YES Maximum Displacement 0.050651 0.010000 NO RMS Displacement 0.015018 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516441 0.000000 3 O 2.392233 1.450925 0.000000 4 C 3.641964 2.370265 1.343520 0.000000 5 O 4.166383 2.683638 2.263174 1.212715 0.000000 6 C 4.734599 3.712383 2.361429 1.519792 2.422604 7 C 6.082979 4.879387 3.694562 2.509446 2.789514 8 O 6.948452 5.772183 4.590173 3.446939 3.657924 9 C 6.644506 5.339778 4.365785 3.138679 3.024408 10 O 7.674030 6.295021 5.436090 4.150317 3.778061 11 O 6.140462 4.951743 4.043664 3.072791 3.121164 12 C 7.015536 5.836347 5.167482 4.283166 4.090845 13 C 6.763725 5.816607 5.281465 4.744940 4.732460 14 H 1.095342 2.149421 3.349502 4.489363 4.799401 15 H 1.094664 2.165186 2.653346 3.934162 4.599799 16 H 1.094565 2.164536 2.656515 3.921627 4.580459 17 H 2.180228 1.094543 2.076784 2.642297 2.652449 18 H 2.180445 1.094237 2.077223 2.620524 2.617978 19 H 4.849578 4.017096 2.653432 2.152208 3.105239 20 H 4.803312 3.983264 2.595220 2.141009 3.132015 21 H 7.110354 5.820942 5.356581 4.400606 3.905050 22 H 8.019811 6.843458 6.067358 5.113403 4.954837 23 H 7.620201 6.691084 6.282794 5.752742 5.620556 24 H 5.845483 4.955327 4.611538 4.262412 4.245014 25 H 6.923865 6.125877 5.420858 4.995578 5.229701 6 7 8 9 10 6 C 0.000000 7 C 1.521476 0.000000 8 O 2.401818 1.207918 0.000000 9 C 2.631117 1.545579 2.378387 0.000000 10 O 3.736668 2.429652 2.817026 1.205399 0.000000 11 O 2.779853 2.385569 3.467524 1.347209 2.269893 12 C 4.213153 3.736131 4.715411 2.369376 2.695565 13 C 4.817403 4.762320 5.856115 3.645608 4.178411 14 H 5.710405 6.984796 7.853843 7.448004 8.413545 15 H 4.839926 6.239168 7.187235 6.713197 7.804666 16 H 4.821012 6.228692 6.955048 7.017964 8.066491 17 H 4.049240 5.038209 6.045652 5.173577 6.062447 18 H 4.022379 5.021617 5.765238 5.558867 6.392325 19 H 1.094347 2.137824 2.524884 3.537143 4.545626 20 H 1.095993 2.163978 3.110093 2.904298 4.093813 21 H 4.606728 4.046063 4.969805 2.620305 2.652106 22 H 4.788834 4.060369 4.855732 2.627728 2.634477 23 H 5.887059 5.736578 6.786946 4.489691 4.810039 24 H 4.633648 4.854797 6.025896 3.932382 4.607152 25 H 4.812817 4.865561 5.930908 3.937425 4.598397 11 12 13 14 15 11 O 0.000000 12 C 1.450771 0.000000 13 C 2.395106 1.516080 0.000000 14 H 6.927428 7.677854 7.369865 0.000000 15 H 6.027493 6.836317 6.381960 1.775609 0.000000 16 H 6.653433 7.676039 7.528796 1.775438 1.775559 17 H 4.622098 5.268639 5.134270 2.520417 2.530886 18 H 5.407040 6.313983 6.497647 2.523040 3.088320 19 H 3.841421 5.285749 5.882071 5.860349 5.034747 20 H 2.618036 3.986957 4.322492 5.822682 4.657061 21 H 2.071932 1.094148 2.180640 7.662935 7.061518 22 H 2.074998 1.094468 2.181055 8.723440 7.821282 23 H 3.351223 2.148614 1.095321 8.135761 7.221805 24 H 2.658778 2.164023 1.094645 6.379323 5.464913 25 H 2.660331 2.165634 1.094788 7.622310 6.416226 16 17 18 19 20 16 H 0.000000 17 H 3.087800 0.000000 18 H 2.528107 1.767206 0.000000 19 H 4.685280 4.598352 4.209882 0.000000 20 H 4.957978 4.221431 4.545210 1.772394 0.000000 21 H 7.820437 5.164325 6.156476 5.676767 4.601491 22 H 8.627466 6.330408 7.296759 5.800913 4.537573 23 H 8.448583 5.909165 7.351005 6.959760 5.415756 24 H 6.682387 4.192257 5.681843 5.682808 4.181864 25 H 7.611077 5.568675 6.903622 5.804465 4.107384 21 22 23 24 25 21 H 0.000000 22 H 1.768621 0.000000 23 H 2.523380 2.522123 0.000000 24 H 2.526996 3.088183 1.774936 0.000000 25 H 3.088962 2.531206 1.774925 1.777055 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524890 0.772260 -0.198396 2 6 0 -3.253545 0.444169 0.560308 3 8 0 -2.336463 -0.177374 -0.376617 4 6 0 -1.155252 -0.570277 0.128769 5 8 0 -0.821607 -0.428170 1.285991 6 6 0 -0.300328 -1.233085 -0.938731 7 6 0 1.058666 -1.634364 -0.384654 8 8 0 1.445615 -2.778406 -0.362191 9 6 0 1.982900 -0.520562 0.157608 10 8 0 2.922890 -0.728350 0.883026 11 8 0 1.613788 0.684752 -0.317728 12 6 0 2.405029 1.810849 0.141165 13 6 0 1.832145 3.063492 -0.492230 14 1 0 -5.244912 1.248720 0.475644 15 1 0 -4.321636 1.458804 -1.026426 16 1 0 -4.982710 -0.134567 -0.605998 17 1 0 -2.775845 1.337910 0.973898 18 1 0 -3.431582 -0.250295 1.386974 19 1 0 -0.803112 -2.131174 -1.310535 20 1 0 -0.182214 -0.538295 -1.778086 21 1 0 2.357538 1.838928 1.233922 22 1 0 3.447653 1.640033 -0.144523 23 1 0 2.406856 3.937281 -0.166768 24 1 0 0.788374 3.209244 -0.196347 25 1 0 1.879454 3.008915 -1.584633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0296025 0.4732448 0.3606472 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 823.1314966403 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -688.207488602 A.U. after 11 cycles Convg = 0.5823D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000175254 RMS 0.000025692 Step number 17 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 5.81D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00205 0.00238 0.00255 0.01245 Eigenvalues --- 0.01981 0.02448 0.02613 0.03241 0.03779 Eigenvalues --- 0.04494 0.05028 0.05361 0.05423 0.05427 Eigenvalues --- 0.05439 0.05457 0.05474 0.05601 0.05610 Eigenvalues --- 0.05926 0.06976 0.09964 0.11662 0.11729 Eigenvalues --- 0.13721 0.13786 0.13871 0.15984 0.16002 Eigenvalues --- 0.16012 0.16015 0.16025 0.16133 0.21935 Eigenvalues --- 0.22060 0.22698 0.23392 0.24604 0.25068 Eigenvalues --- 0.25269 0.25516 0.25770 0.28246 0.28566 Eigenvalues --- 0.29078 0.33148 0.34341 0.34353 0.34383 Eigenvalues --- 0.34399 0.34489 0.34548 0.34584 0.34599 Eigenvalues --- 0.34628 0.34629 0.34678 0.35219 0.36789 Eigenvalues --- 0.39488 0.45082 0.55945 0.56910 0.73191 Eigenvalues --- 0.85185 0.91567 0.92429 1.000301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.24250 0.06518 -0.95147 0.67998 0.14825 DIIS coeff's: -0.18690 0.00655 -0.02872 0.01252 0.03747 DIIS coeff's: -0.01151 -0.02233 0.00621 0.00229 Cosine: 0.903 > 0.500 Length: 1.494 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00402754 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86566 -0.00002 -0.00004 -0.00003 -0.00007 2.86559 R2 2.06990 -0.00000 -0.00002 0.00001 -0.00001 2.06989 R3 2.06862 0.00000 0.00001 -0.00001 0.00000 2.06862 R4 2.06843 0.00000 0.00001 -0.00000 0.00001 2.06844 R5 2.74185 0.00008 0.00006 0.00014 0.00020 2.74205 R6 2.06839 -0.00000 0.00001 -0.00002 -0.00001 2.06838 R7 2.06781 0.00000 -0.00001 0.00000 -0.00001 2.06780 R8 2.53889 -0.00001 -0.00013 0.00002 -0.00011 2.53878 R9 2.29170 0.00000 0.00011 -0.00008 0.00004 2.29174 R10 2.87199 0.00000 0.00015 -0.00014 0.00001 2.87200 R11 2.87517 0.00007 0.00030 0.00000 0.00031 2.87548 R12 2.06802 -0.00000 0.00000 -0.00000 0.00000 2.06802 R13 2.07113 -0.00000 -0.00005 0.00004 -0.00001 2.07112 R14 2.28263 -0.00003 -0.00004 -0.00004 -0.00008 2.28255 R15 2.92072 0.00012 0.00018 0.00016 0.00034 2.92106 R16 2.27787 0.00004 0.00008 -0.00002 0.00006 2.27793 R17 2.54586 -0.00018 -0.00042 -0.00001 -0.00043 2.54543 R18 2.74156 0.00003 -0.00008 0.00010 0.00002 2.74158 R19 2.86498 -0.00001 -0.00003 -0.00003 -0.00006 2.86492 R20 2.06764 -0.00000 0.00005 -0.00003 0.00002 2.06766 R21 2.06825 0.00001 -0.00001 -0.00001 -0.00002 2.06823 R22 2.06986 0.00001 -0.00000 0.00002 0.00001 2.06987 R23 2.06858 -0.00000 0.00003 -0.00003 0.00000 2.06859 R24 2.06885 -0.00000 -0.00001 0.00001 -0.00000 2.06885 A1 1.91488 -0.00001 -0.00000 -0.00004 -0.00005 1.91484 A2 1.93743 0.00000 -0.00000 0.00000 -0.00000 1.93743 A3 1.93663 0.00001 0.00001 0.00004 0.00005 1.93668 A4 1.89096 0.00000 -0.00000 -0.00000 -0.00001 1.89095 A5 1.89082 0.00000 -0.00001 0.00001 0.00000 1.89082 A6 1.89187 -0.00000 0.00001 -0.00001 0.00000 1.89187 A7 1.87498 -0.00002 -0.00009 -0.00003 -0.00012 1.87486 A8 1.95874 0.00001 0.00007 0.00000 0.00007 1.95881 A9 1.95938 0.00001 0.00009 0.00001 0.00010 1.95948 A10 1.89435 0.00001 -0.00007 0.00004 -0.00004 1.89431 A11 1.89527 0.00000 -0.00001 -0.00006 -0.00007 1.89520 A12 1.87944 -0.00000 0.00001 0.00004 0.00005 1.87949 A13 2.02425 0.00001 0.00010 -0.00010 0.00001 2.02426 A14 2.17313 0.00001 -0.00001 0.00006 0.00005 2.17318 A15 1.93680 0.00001 0.00025 -0.00008 0.00017 1.93698 A16 2.17317 -0.00002 -0.00025 0.00002 -0.00022 2.17294 A17 1.94087 -0.00001 -0.00014 0.00009 -0.00005 1.94082 A18 1.91569 0.00001 0.00000 0.00000 0.00000 1.91569 A19 1.89872 -0.00001 0.00006 0.00008 0.00014 1.89886 A20 1.89405 -0.00001 0.00012 -0.00030 -0.00018 1.89388 A21 1.92819 0.00002 -0.00008 0.00016 0.00008 1.92827 A22 1.88553 0.00000 0.00004 -0.00004 0.00001 1.88554 A23 2.14445 0.00000 -0.00001 0.00004 0.00003 2.14448 A24 2.06216 -0.00001 -0.00024 0.00007 -0.00017 2.06199 A25 2.07652 0.00001 0.00025 -0.00010 0.00014 2.07667 A26 2.15704 -0.00002 -0.00009 -0.00004 -0.00013 2.15692 A27 1.93597 -0.00002 -0.00006 -0.00004 -0.00010 1.93587 A28 2.18979 0.00004 0.00015 0.00008 0.00023 2.19002 A29 2.01908 0.00005 0.00019 0.00002 0.00022 2.01930 A30 1.87873 0.00000 0.00009 -0.00003 0.00005 1.87878 A31 1.88826 -0.00001 -0.00013 -0.00006 -0.00019 1.88807 A32 1.89215 0.00000 0.00004 0.00007 0.00011 1.89226 A33 1.96021 0.00000 -0.00006 0.00002 -0.00004 1.96017 A34 1.96045 -0.00001 0.00007 -0.00004 0.00004 1.96049 A35 1.88184 0.00000 -0.00001 0.00004 0.00002 1.88186 A36 1.91423 -0.00001 0.00005 -0.00009 -0.00004 1.91419 A37 1.93627 0.00001 0.00004 0.00010 0.00014 1.93642 A38 1.93838 -0.00000 -0.00003 -0.00001 -0.00004 1.93833 A39 1.88996 -0.00000 -0.00005 0.00001 -0.00004 1.88993 A40 1.88976 0.00000 0.00001 -0.00001 0.00000 1.88976 A41 1.89395 -0.00000 -0.00002 -0.00000 -0.00002 1.89392 D1 -3.13773 -0.00000 0.00032 -0.00052 -0.00020 -3.13793 D2 -1.05682 -0.00000 0.00021 -0.00049 -0.00029 -1.05711 D3 1.06304 0.00001 0.00033 -0.00043 -0.00010 1.06294 D4 -1.04826 -0.00001 0.00031 -0.00055 -0.00024 -1.04851 D5 1.03264 -0.00001 0.00020 -0.00052 -0.00033 1.03231 D6 -3.13068 0.00000 0.00033 -0.00047 -0.00014 -3.13082 D7 1.05668 -0.00000 0.00033 -0.00053 -0.00021 1.05647 D8 3.13758 -0.00000 0.00021 -0.00051 -0.00029 3.13729 D9 -1.02574 0.00001 0.00034 -0.00045 -0.00010 -1.02584 D10 -3.11455 -0.00000 0.00137 0.00001 0.00137 -3.11318 D11 1.04694 -0.00000 0.00138 -0.00000 0.00138 1.04832 D12 -0.99155 -0.00000 0.00141 -0.00003 0.00138 -0.99017 D13 -0.01035 -0.00001 -0.00055 -0.00006 -0.00060 -0.01096 D14 3.11811 -0.00001 -0.00069 -0.00009 -0.00079 3.11733 D15 3.10529 -0.00000 -0.00190 -0.00087 -0.00277 3.10251 D16 -1.08187 -0.00002 -0.00183 -0.00119 -0.00302 -1.08489 D17 0.97785 -0.00001 -0.00174 -0.00119 -0.00293 0.97492 D18 -0.04943 -0.00000 -0.00205 -0.00090 -0.00295 -0.05238 D19 2.04660 -0.00002 -0.00198 -0.00122 -0.00320 2.04340 D20 -2.17687 -0.00002 -0.00189 -0.00122 -0.00311 -2.17998 D21 2.08319 0.00001 0.00240 0.00023 0.00263 2.08582 D22 -1.06955 -0.00000 0.00222 0.00016 0.00238 -1.06717 D23 -0.02561 0.00001 0.00240 0.00037 0.00278 -0.02284 D24 3.10484 0.00000 0.00223 0.00030 0.00252 3.10736 D25 -2.08978 0.00001 0.00232 0.00051 0.00283 -2.08695 D26 1.04067 -0.00000 0.00215 0.00043 0.00258 1.04325 D27 2.83459 0.00002 0.00153 0.00042 0.00195 2.83654 D28 -0.33536 0.00003 0.00164 0.00044 0.00207 -0.33329 D29 -0.31770 0.00001 0.00136 0.00035 0.00171 -0.31599 D30 2.79553 0.00002 0.00147 0.00036 0.00183 2.79736 D31 3.12856 -0.00002 -0.00042 -0.00032 -0.00073 3.12783 D32 -0.04204 -0.00001 -0.00031 -0.00031 -0.00062 -0.04266 D33 -3.13565 0.00000 -0.00308 -0.00007 -0.00316 -3.13880 D34 -1.01349 0.00001 -0.00318 -0.00010 -0.00328 -1.01677 D35 1.02285 0.00001 -0.00325 -0.00005 -0.00330 1.01955 D36 3.14138 -0.00000 -0.00013 -0.00009 -0.00022 3.14116 D37 1.05431 -0.00000 -0.00012 -0.00011 -0.00023 1.05407 D38 -1.05366 -0.00000 -0.00011 -0.00016 -0.00027 -1.05393 D39 1.06468 0.00000 0.00001 -0.00001 0.00001 1.06469 D40 -1.02239 0.00000 0.00001 -0.00003 -0.00001 -1.02240 D41 -3.13035 0.00000 0.00003 -0.00008 -0.00005 -3.13040 D42 -1.06018 0.00000 0.00002 -0.00005 -0.00002 -1.06020 D43 3.13594 0.00000 0.00003 -0.00006 -0.00004 3.13590 D44 1.02797 0.00000 0.00004 -0.00012 -0.00008 1.02790 Item Value Threshold Converged? Maximum Force 0.000175 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.009816 0.010000 YES RMS Displacement 0.004026 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5164 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4509 -DE/DX = 0.0001 ! ! R6 R(2,17) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0942 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3435 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2127 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5198 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5215 -DE/DX = 0.0001 ! ! R12 R(6,19) 1.0943 -DE/DX = 0.0 ! ! R13 R(6,20) 1.096 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2079 -DE/DX = 0.0 ! ! R15 R(7,9) 1.5456 -DE/DX = 0.0001 ! ! R16 R(9,10) 1.2054 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3472 -DE/DX = -0.0002 ! ! R18 R(11,12) 1.4508 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5161 -DE/DX = 0.0 ! ! R20 R(12,21) 1.0941 -DE/DX = 0.0 ! ! R21 R(12,22) 1.0945 -DE/DX = 0.0 ! ! R22 R(13,23) 1.0953 -DE/DX = 0.0 ! ! R23 R(13,24) 1.0946 -DE/DX = 0.0 ! ! R24 R(13,25) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.7146 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.0068 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.9608 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.344 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.3359 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.3959 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.4283 -DE/DX = 0.0 ! ! A8 A(1,2,17) 112.2277 -DE/DX = 0.0 ! ! A9 A(1,2,18) 112.2644 -DE/DX = 0.0 ! ! A10 A(3,2,17) 108.538 -DE/DX = 0.0 ! ! A11 A(3,2,18) 108.5909 -DE/DX = 0.0 ! ! A12 A(17,2,18) 107.684 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.9812 -DE/DX = 0.0 ! ! A14 A(3,4,5) 124.5114 -DE/DX = 0.0 ! ! A15 A(3,4,6) 110.9707 -DE/DX = 0.0 ! ! A16 A(5,4,6) 124.5133 -DE/DX = 0.0 ! ! A17 A(4,6,7) 111.2036 -DE/DX = 0.0 ! ! A18 A(4,6,19) 109.7611 -DE/DX = 0.0 ! ! A19 A(4,6,20) 108.7886 -DE/DX = 0.0 ! ! A20 A(7,6,19) 108.5212 -DE/DX = 0.0 ! ! A21 A(7,6,20) 110.4771 -DE/DX = 0.0 ! ! A22 A(19,6,20) 108.0331 -DE/DX = 0.0 ! ! A23 A(6,7,8) 122.8678 -DE/DX = 0.0 ! ! A24 A(6,7,9) 118.1532 -DE/DX = 0.0 ! ! A25 A(8,7,9) 118.976 -DE/DX = 0.0 ! ! A26 A(7,9,10) 123.5894 -DE/DX = 0.0 ! ! A27 A(7,9,11) 110.9228 -DE/DX = 0.0 ! ! A28 A(10,9,11) 125.4658 -DE/DX = 0.0 ! ! A29 A(9,11,12) 115.6848 -DE/DX = 0.0001 ! ! A30 A(11,12,13) 107.6435 -DE/DX = 0.0 ! ! A31 A(11,12,21) 108.1892 -DE/DX = 0.0 ! ! A32 A(11,12,22) 108.412 -DE/DX = 0.0 ! ! A33 A(13,12,21) 112.3119 -DE/DX = 0.0 ! ! A34 A(13,12,22) 112.3257 -DE/DX = 0.0 ! ! A35 A(21,12,22) 107.8214 -DE/DX = 0.0 ! ! A36 A(12,13,23) 109.6773 -DE/DX = 0.0 ! ! A37 A(12,13,24) 110.9403 -DE/DX = 0.0 ! ! A38 A(12,13,25) 111.0607 -DE/DX = 0.0 ! ! A39 A(23,13,24) 108.2868 -DE/DX = 0.0 ! ! A40 A(23,13,25) 108.2755 -DE/DX = 0.0 ! ! A41 A(24,13,25) 108.5151 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.7784 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) -60.5515 -DE/DX = 0.0 ! ! D3 D(14,1,2,18) 60.9079 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -60.0611 -DE/DX = 0.0 ! ! D5 D(15,1,2,17) 59.1658 -DE/DX = 0.0 ! ! D6 D(15,1,2,18) -179.3747 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 60.5433 -DE/DX = 0.0 ! ! D8 D(16,1,2,17) 179.7702 -DE/DX = 0.0 ! ! D9 D(16,1,2,18) -58.7703 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.4505 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) 59.985 -DE/DX = 0.0 ! ! D12 D(18,2,3,4) -56.8115 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5933 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) 178.6547 -DE/DX = 0.0 ! ! D15 D(3,4,6,7) 177.9197 -DE/DX = 0.0 ! ! D16 D(3,4,6,19) -61.9866 -DE/DX = 0.0 ! ! D17 D(3,4,6,20) 56.0265 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -2.8323 -DE/DX = 0.0 ! ! D19 D(5,4,6,19) 117.2614 -DE/DX = 0.0 ! ! D20 D(5,4,6,20) -124.7256 -DE/DX = 0.0 ! ! D21 D(4,6,7,8) 119.358 -DE/DX = 0.0 ! ! D22 D(4,6,7,9) -61.2806 -DE/DX = 0.0 ! ! D23 D(19,6,7,8) -1.4674 -DE/DX = 0.0 ! ! D24 D(19,6,7,9) 177.894 -DE/DX = 0.0 ! ! D25 D(20,6,7,8) -119.7356 -DE/DX = 0.0 ! ! D26 D(20,6,7,9) 59.6258 -DE/DX = 0.0 ! ! D27 D(6,7,9,10) 162.4103 -DE/DX = 0.0 ! ! D28 D(6,7,9,11) -19.2149 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -18.2029 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 160.1719 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 179.2535 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -2.4087 -DE/DX = 0.0 ! ! D33 D(9,11,12,13) -179.6594 -DE/DX = 0.0 ! ! D34 D(9,11,12,21) -58.0688 -DE/DX = 0.0 ! ! D35 D(9,11,12,22) 58.6048 -DE/DX = 0.0 ! ! D36 D(11,12,13,23) 179.9877 -DE/DX = 0.0 ! ! D37 D(11,12,13,24) 60.4074 -DE/DX = 0.0 ! ! D38 D(11,12,13,25) -60.3703 -DE/DX = 0.0 ! ! D39 D(21,12,13,23) 61.0019 -DE/DX = 0.0 ! ! D40 D(21,12,13,24) -58.5784 -DE/DX = 0.0 ! ! D41 D(21,12,13,25) -179.3561 -DE/DX = 0.0 ! ! D42 D(22,12,13,23) -60.7436 -DE/DX = 0.0 ! ! D43 D(22,12,13,24) 179.6761 -DE/DX = 0.0 ! ! D44 D(22,12,13,25) 58.8984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516441 0.000000 3 O 2.392233 1.450925 0.000000 4 C 3.641964 2.370265 1.343520 0.000000 5 O 4.166383 2.683638 2.263174 1.212715 0.000000 6 C 4.734599 3.712383 2.361429 1.519792 2.422604 7 C 6.082979 4.879387 3.694562 2.509446 2.789514 8 O 6.948452 5.772183 4.590173 3.446939 3.657924 9 C 6.644506 5.339778 4.365785 3.138679 3.024408 10 O 7.674030 6.295021 5.436090 4.150317 3.778061 11 O 6.140462 4.951743 4.043664 3.072791 3.121164 12 C 7.015536 5.836347 5.167482 4.283166 4.090845 13 C 6.763725 5.816607 5.281465 4.744940 4.732460 14 H 1.095342 2.149421 3.349502 4.489363 4.799401 15 H 1.094664 2.165186 2.653346 3.934162 4.599799 16 H 1.094565 2.164536 2.656515 3.921627 4.580459 17 H 2.180228 1.094543 2.076784 2.642297 2.652449 18 H 2.180445 1.094237 2.077223 2.620524 2.617978 19 H 4.849578 4.017096 2.653432 2.152208 3.105239 20 H 4.803312 3.983264 2.595220 2.141009 3.132015 21 H 7.110354 5.820942 5.356581 4.400606 3.905050 22 H 8.019811 6.843458 6.067358 5.113403 4.954837 23 H 7.620201 6.691084 6.282794 5.752742 5.620556 24 H 5.845483 4.955327 4.611538 4.262412 4.245014 25 H 6.923865 6.125877 5.420858 4.995578 5.229701 6 7 8 9 10 6 C 0.000000 7 C 1.521476 0.000000 8 O 2.401818 1.207918 0.000000 9 C 2.631117 1.545579 2.378387 0.000000 10 O 3.736668 2.429652 2.817026 1.205399 0.000000 11 O 2.779853 2.385569 3.467524 1.347209 2.269893 12 C 4.213153 3.736131 4.715411 2.369376 2.695565 13 C 4.817403 4.762320 5.856115 3.645608 4.178411 14 H 5.710405 6.984796 7.853843 7.448004 8.413545 15 H 4.839926 6.239168 7.187235 6.713197 7.804666 16 H 4.821012 6.228692 6.955048 7.017964 8.066491 17 H 4.049240 5.038209 6.045652 5.173577 6.062447 18 H 4.022379 5.021617 5.765238 5.558867 6.392325 19 H 1.094347 2.137824 2.524884 3.537143 4.545626 20 H 1.095993 2.163978 3.110093 2.904298 4.093813 21 H 4.606728 4.046063 4.969805 2.620305 2.652106 22 H 4.788834 4.060369 4.855732 2.627728 2.634477 23 H 5.887059 5.736578 6.786946 4.489691 4.810039 24 H 4.633648 4.854797 6.025896 3.932382 4.607152 25 H 4.812817 4.865561 5.930908 3.937425 4.598397 11 12 13 14 15 11 O 0.000000 12 C 1.450771 0.000000 13 C 2.395106 1.516080 0.000000 14 H 6.927428 7.677854 7.369865 0.000000 15 H 6.027493 6.836317 6.381960 1.775609 0.000000 16 H 6.653433 7.676039 7.528796 1.775438 1.775559 17 H 4.622098 5.268639 5.134270 2.520417 2.530886 18 H 5.407040 6.313983 6.497647 2.523040 3.088320 19 H 3.841421 5.285749 5.882071 5.860349 5.034747 20 H 2.618036 3.986957 4.322492 5.822682 4.657061 21 H 2.071932 1.094148 2.180640 7.662935 7.061518 22 H 2.074998 1.094468 2.181055 8.723440 7.821282 23 H 3.351223 2.148614 1.095321 8.135761 7.221805 24 H 2.658778 2.164023 1.094645 6.379323 5.464913 25 H 2.660331 2.165634 1.094788 7.622310 6.416226 16 17 18 19 20 16 H 0.000000 17 H 3.087800 0.000000 18 H 2.528107 1.767206 0.000000 19 H 4.685280 4.598352 4.209882 0.000000 20 H 4.957978 4.221431 4.545210 1.772394 0.000000 21 H 7.820437 5.164325 6.156476 5.676767 4.601491 22 H 8.627466 6.330408 7.296759 5.800913 4.537573 23 H 8.448583 5.909165 7.351005 6.959760 5.415756 24 H 6.682387 4.192257 5.681843 5.682808 4.181864 25 H 7.611077 5.568675 6.903622 5.804465 4.107384 21 22 23 24 25 21 H 0.000000 22 H 1.768621 0.000000 23 H 2.523380 2.522123 0.000000 24 H 2.526996 3.088183 1.774936 0.000000 25 H 3.088962 2.531206 1.774925 1.777055 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524890 0.772260 -0.198396 2 6 0 -3.253545 0.444169 0.560308 3 8 0 -2.336463 -0.177374 -0.376617 4 6 0 -1.155252 -0.570277 0.128769 5 8 0 -0.821607 -0.428170 1.285991 6 6 0 -0.300328 -1.233085 -0.938731 7 6 0 1.058666 -1.634364 -0.384654 8 8 0 1.445615 -2.778406 -0.362191 9 6 0 1.982900 -0.520562 0.157608 10 8 0 2.922890 -0.728350 0.883026 11 8 0 1.613788 0.684752 -0.317728 12 6 0 2.405029 1.810849 0.141165 13 6 0 1.832145 3.063492 -0.492230 14 1 0 -5.244912 1.248720 0.475644 15 1 0 -4.321636 1.458804 -1.026426 16 1 0 -4.982710 -0.134567 -0.605998 17 1 0 -2.775845 1.337910 0.973898 18 1 0 -3.431582 -0.250295 1.386974 19 1 0 -0.803112 -2.131174 -1.310535 20 1 0 -0.182214 -0.538295 -1.778086 21 1 0 2.357538 1.838928 1.233922 22 1 0 3.447653 1.640033 -0.144523 23 1 0 2.406856 3.937281 -0.166768 24 1 0 0.788374 3.209244 -0.196347 25 1 0 1.879454 3.008915 -1.584633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0296025 0.4732448 0.3606472 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20504 -19.20381 -19.16671 -19.15007 -19.14846 Alpha occ. eigenvalues -- -10.33280 -10.32326 -10.29988 -10.25509 -10.25366 Alpha occ. eigenvalues -- -10.21935 -10.19585 -10.19551 -1.11597 -1.11249 Alpha occ. eigenvalues -- -1.06473 -1.02808 -1.02462 -0.80899 -0.78881 Alpha occ. eigenvalues -- -0.76696 -0.68833 -0.65395 -0.61488 -0.58216 Alpha occ. eigenvalues -- -0.56087 -0.52250 -0.51132 -0.50434 -0.49713 Alpha occ. eigenvalues -- -0.48193 -0.47047 -0.45293 -0.44771 -0.43143 Alpha occ. eigenvalues -- -0.41873 -0.41215 -0.40749 -0.40603 -0.40065 Alpha occ. eigenvalues -- -0.38646 -0.36817 -0.36614 -0.36558 -0.36148 Alpha occ. eigenvalues -- -0.31498 -0.30920 -0.29969 -0.28702 -0.25991 Alpha virt. eigenvalues -- -0.06977 -0.00070 0.05320 0.08651 0.09615 Alpha virt. eigenvalues -- 0.10967 0.11303 0.12546 0.13479 0.14010 Alpha virt. eigenvalues -- 0.14688 0.14793 0.15459 0.16160 0.16461 Alpha virt. eigenvalues -- 0.18330 0.18838 0.20068 0.21772 0.22153 Alpha virt. eigenvalues -- 0.24515 0.25771 0.28486 0.30938 0.32710 Alpha virt. eigenvalues -- 0.37964 0.40469 0.49492 0.51174 0.51736 Alpha virt. eigenvalues -- 0.52055 0.52245 0.52586 0.52980 0.53730 Alpha virt. eigenvalues -- 0.54540 0.56820 0.57323 0.59802 0.61432 Alpha virt. eigenvalues -- 0.63155 0.64995 0.65420 0.66436 0.66746 Alpha virt. eigenvalues -- 0.68729 0.69294 0.73616 0.74219 0.75360 Alpha virt. eigenvalues -- 0.76579 0.79706 0.82838 0.83168 0.84168 Alpha virt. eigenvalues -- 0.84439 0.85082 0.87156 0.87274 0.87855 Alpha virt. eigenvalues -- 0.89275 0.89342 0.91094 0.92303 0.92740 Alpha virt. eigenvalues -- 0.93619 0.93832 0.95240 0.97937 0.98688 Alpha virt. eigenvalues -- 1.00533 1.02349 1.03824 1.07149 1.09084 Alpha virt. eigenvalues -- 1.11549 1.12126 1.13911 1.17412 1.20201 Alpha virt. eigenvalues -- 1.21924 1.26696 1.30157 1.34911 1.36100 Alpha virt. eigenvalues -- 1.37360 1.37890 1.41588 1.44831 1.47555 Alpha virt. eigenvalues -- 1.48179 1.51407 1.56054 1.57863 1.60585 Alpha virt. eigenvalues -- 1.63203 1.66922 1.67579 1.68016 1.72393 Alpha virt. eigenvalues -- 1.73749 1.76420 1.77932 1.78482 1.81113 Alpha virt. eigenvalues -- 1.84393 1.85293 1.86191 1.88125 1.88708 Alpha virt. eigenvalues -- 1.91135 1.91969 1.93685 1.95316 1.96491 Alpha virt. eigenvalues -- 1.98056 1.99434 2.00734 2.03251 2.04489 Alpha virt. eigenvalues -- 2.07207 2.11391 2.12310 2.12614 2.14657 Alpha virt. eigenvalues -- 2.16672 2.20049 2.23533 2.27484 2.30024 Alpha virt. eigenvalues -- 2.31349 2.31548 2.33633 2.34440 2.38260 Alpha virt. eigenvalues -- 2.40146 2.44848 2.46170 2.49160 2.54752 Alpha virt. eigenvalues -- 2.60603 2.61012 2.63027 2.64947 2.67655 Alpha virt. eigenvalues -- 2.70241 2.72696 2.77821 2.85388 2.93003 Alpha virt. eigenvalues -- 2.96144 2.96481 3.04046 3.12846 3.15116 Alpha virt. eigenvalues -- 3.20944 3.88491 3.97208 4.02032 4.11293 Alpha virt. eigenvalues -- 4.15798 4.19899 4.26104 4.30049 4.36374 Alpha virt. eigenvalues -- 4.40516 4.42350 4.50181 4.69540 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.461647 2 C -0.037850 3 O -0.459342 4 C 0.639046 5 O -0.473544 6 C -0.451142 7 C 0.411123 8 O -0.393088 9 C 0.595358 10 O -0.446333 11 O -0.472382 12 C -0.039351 13 C -0.463886 14 H 0.157282 15 H 0.163362 16 H 0.165462 17 H 0.162376 18 H 0.167388 19 H 0.206408 20 H 0.205192 21 H 0.173755 22 H 0.167317 23 H 0.158825 24 H 0.163559 25 H 0.162112 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024459 2 C 0.291913 3 O -0.459342 4 C 0.639046 5 O -0.473544 6 C -0.039543 7 C 0.411123 8 O -0.393088 9 C 0.595358 10 O -0.446333 11 O -0.472382 12 C 0.301721 13 C 0.020611 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 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3138.3590 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3940 Y= 4.1511 Z= -2.2338 Tot= 5.8087 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H12O5\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\diethyl_oxalacetate_209052\\0,1\C,4.0 57514155,1.28695137,1.7293672748\C,2.5501446725,1.1437415013,1.8125676 378\O,2.039805775,1.1247194855,0.4544895512\C,0.7052239397,1.034979358 5,0.3284532467\O,-0.0693241391,0.9608102609,1.258641814\C,0.2943225874 ,1.0573764749,-1.1345663793\C,-1.2119347182,0.9047483554,-1.2855053822 \O,-1.9071070983,1.744678736,-1.8054260586\C,-1.8698266147,-0.39149576 18,-0.7603934506\O,-3.0507766424,-0.4998038244,-0.5444922747\O,-0.9559 545086,-1.3709273672,-0.6171375298\C,-1.4613345934,-2.6334853371,-0.11 18893854\C,-0.2903441292,-3.5915861842,-0.0153321829\H,4.4835472777,1. 3014766911,2.7383566646\H,4.5014197588,0.4506473609,1.1799738208\H,4.3 351469768,2.2178322445,1.2249335726\H,2.2491633057,0.2166177852,2.3104 399678\H,2.0836334634,1.9756337774,2.3489236945\H,0.5947936648,2.00658 76251,-1.5887796169\H,0.8161414861,0.2495195383,-1.6601823608\H,-1.928 989433,-2.449791313,0.8600756409\H,-2.2375952264,-2.9931373483,-0.7944 805601\H,-0.6358105969,-4.5591578442,0.364385125\H,0.474012274,-3.2076 12867,0.6677289646\H,0.168798162,-3.7518126366,-0.9961872033\\Version= IA64L-G03RevC.02\State=1-A\HF=-688.2074886\RMSD=5.823e-09\RMSF=4.988e- 05\Dipole=2.0349931,-0.9980707,0.2921305\PG=C01 [X(C8H12O5)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 21 minutes 2.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 07:18:39 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-27205.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 28451. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------------- diethyl_oxalacetate_209052 -------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,4.057514155,1.28695137,1.7293672748 C,0,2.5501446725,1.1437415013,1.8125676378 O,0,2.039805775,1.1247194855,0.4544895512 C,0,0.7052239397,1.0349793585,0.3284532467 O,0,-0.0693241391,0.9608102609,1.258641814 C,0,0.2943225874,1.0573764749,-1.1345663793 C,0,-1.2119347182,0.9047483554,-1.2855053822 O,0,-1.9071070983,1.744678736,-1.8054260586 C,0,-1.8698266147,-0.3914957618,-0.7603934506 O,0,-3.0507766424,-0.4998038244,-0.5444922747 O,0,-0.9559545086,-1.3709273672,-0.6171375298 C,0,-1.4613345934,-2.6334853371,-0.1118893854 C,0,-0.2903441292,-3.5915861842,-0.0153321829 H,0,4.4835472777,1.3014766911,2.7383566646 H,0,4.5014197588,0.4506473609,1.1799738208 H,0,4.3351469768,2.2178322445,1.2249335726 H,0,2.2491633057,0.2166177852,2.3104399678 H,0,2.0836334634,1.9756337774,2.3489236945 H,0,0.5947936648,2.0065876251,-1.5887796169 H,0,0.8161414861,0.2495195383,-1.6601823608 H,0,-1.928989433,-2.449791313,0.8600756409 H,0,-2.2375952264,-2.9931373483,-0.7944805601 H,0,-0.6358105969,-4.5591578442,0.364385125 H,0,0.474012274,-3.207612867,0.6677289646 H,0,0.168798162,-3.7518126366,-0.9961872033 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516441 0.000000 3 O 2.392233 1.450925 0.000000 4 C 3.641964 2.370265 1.343520 0.000000 5 O 4.166383 2.683638 2.263174 1.212715 0.000000 6 C 4.734599 3.712383 2.361429 1.519792 2.422604 7 C 6.082979 4.879387 3.694562 2.509446 2.789514 8 O 6.948452 5.772183 4.590173 3.446939 3.657924 9 C 6.644506 5.339778 4.365785 3.138679 3.024408 10 O 7.674030 6.295021 5.436090 4.150317 3.778061 11 O 6.140462 4.951743 4.043664 3.072791 3.121164 12 C 7.015536 5.836347 5.167482 4.283166 4.090845 13 C 6.763725 5.816607 5.281465 4.744940 4.732460 14 H 1.095342 2.149421 3.349502 4.489363 4.799401 15 H 1.094664 2.165186 2.653346 3.934162 4.599799 16 H 1.094565 2.164536 2.656515 3.921627 4.580459 17 H 2.180228 1.094543 2.076784 2.642297 2.652449 18 H 2.180445 1.094237 2.077223 2.620524 2.617978 19 H 4.849578 4.017096 2.653432 2.152208 3.105239 20 H 4.803312 3.983264 2.595220 2.141009 3.132015 21 H 7.110354 5.820942 5.356581 4.400606 3.905050 22 H 8.019811 6.843458 6.067358 5.113403 4.954837 23 H 7.620201 6.691084 6.282794 5.752742 5.620556 24 H 5.845483 4.955327 4.611538 4.262412 4.245014 25 H 6.923865 6.125877 5.420858 4.995578 5.229701 6 7 8 9 10 6 C 0.000000 7 C 1.521476 0.000000 8 O 2.401818 1.207918 0.000000 9 C 2.631117 1.545579 2.378387 0.000000 10 O 3.736668 2.429652 2.817026 1.205399 0.000000 11 O 2.779853 2.385569 3.467524 1.347209 2.269893 12 C 4.213153 3.736131 4.715411 2.369376 2.695565 13 C 4.817403 4.762320 5.856115 3.645608 4.178411 14 H 5.710405 6.984796 7.853843 7.448004 8.413545 15 H 4.839926 6.239168 7.187235 6.713197 7.804666 16 H 4.821012 6.228692 6.955048 7.017964 8.066491 17 H 4.049240 5.038209 6.045652 5.173577 6.062447 18 H 4.022379 5.021617 5.765238 5.558867 6.392325 19 H 1.094347 2.137824 2.524884 3.537143 4.545626 20 H 1.095993 2.163978 3.110093 2.904298 4.093813 21 H 4.606728 4.046063 4.969805 2.620305 2.652106 22 H 4.788834 4.060369 4.855732 2.627728 2.634477 23 H 5.887059 5.736578 6.786946 4.489691 4.810039 24 H 4.633648 4.854797 6.025896 3.932382 4.607152 25 H 4.812817 4.865561 5.930908 3.937425 4.598397 11 12 13 14 15 11 O 0.000000 12 C 1.450771 0.000000 13 C 2.395106 1.516080 0.000000 14 H 6.927428 7.677854 7.369865 0.000000 15 H 6.027493 6.836317 6.381960 1.775609 0.000000 16 H 6.653433 7.676039 7.528796 1.775438 1.775559 17 H 4.622098 5.268639 5.134270 2.520417 2.530886 18 H 5.407040 6.313983 6.497647 2.523040 3.088320 19 H 3.841421 5.285749 5.882071 5.860349 5.034747 20 H 2.618036 3.986957 4.322492 5.822682 4.657061 21 H 2.071932 1.094148 2.180640 7.662935 7.061518 22 H 2.074998 1.094468 2.181055 8.723440 7.821282 23 H 3.351223 2.148614 1.095321 8.135761 7.221805 24 H 2.658778 2.164023 1.094645 6.379323 5.464913 25 H 2.660331 2.165634 1.094788 7.622310 6.416226 16 17 18 19 20 16 H 0.000000 17 H 3.087800 0.000000 18 H 2.528107 1.767206 0.000000 19 H 4.685280 4.598352 4.209882 0.000000 20 H 4.957978 4.221431 4.545210 1.772394 0.000000 21 H 7.820437 5.164325 6.156476 5.676767 4.601491 22 H 8.627466 6.330408 7.296759 5.800913 4.537573 23 H 8.448583 5.909165 7.351005 6.959760 5.415756 24 H 6.682387 4.192257 5.681843 5.682808 4.181864 25 H 7.611077 5.568675 6.903622 5.804465 4.107384 21 22 23 24 25 21 H 0.000000 22 H 1.768621 0.000000 23 H 2.523380 2.522123 0.000000 24 H 2.526996 3.088183 1.774936 0.000000 25 H 3.088962 2.531206 1.774925 1.777055 0.000000 Framework group C1[X(C8H12O5)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524890 0.772260 -0.198396 2 6 0 -3.253545 0.444169 0.560308 3 8 0 -2.336463 -0.177374 -0.376617 4 6 0 -1.155252 -0.570277 0.128769 5 8 0 -0.821607 -0.428170 1.285991 6 6 0 -0.300328 -1.233085 -0.938731 7 6 0 1.058666 -1.634364 -0.384654 8 8 0 1.445615 -2.778406 -0.362191 9 6 0 1.982900 -0.520562 0.157608 10 8 0 2.922890 -0.728350 0.883026 11 8 0 1.613788 0.684752 -0.317728 12 6 0 2.405029 1.810849 0.141165 13 6 0 1.832145 3.063492 -0.492230 14 1 0 -5.244912 1.248720 0.475644 15 1 0 -4.321636 1.458804 -1.026426 16 1 0 -4.982710 -0.134567 -0.605998 17 1 0 -2.775845 1.337910 0.973898 18 1 0 -3.431582 -0.250295 1.386974 19 1 0 -0.803112 -2.131174 -1.310535 20 1 0 -0.182214 -0.538295 -1.778086 21 1 0 2.357538 1.838928 1.233922 22 1 0 3.447653 1.640033 -0.144523 23 1 0 2.406856 3.937281 -0.166768 24 1 0 0.788374 3.209244 -0.196347 25 1 0 1.879454 3.008915 -1.584633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0296025 0.4732448 0.3606472 177 basis functions, 267 primitive gaussians, 177 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 823.1314966403 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -683.692656508 A.U. after 12 cycles Convg = 0.7287D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 177 NOA= 50 NOB= 50 NVA= 127 NVB= 127 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 191.7874 Anisotropy = 19.4894 XX= 200.7739 YX= -7.5839 ZX= 2.7673 XY= -6.3175 YY= 183.0100 ZY= 2.0160 XZ= 7.5762 YZ= 0.0069 ZZ= 191.5782 Eigenvalues: 179.9625 190.6193 204.7803 2 C Isotropic = 149.6026 Anisotropy = 56.4564 XX= 158.0504 YX= -18.3184 ZX= -25.3255 XY= -15.6130 YY= 139.2089 ZY= 16.9470 XZ= -17.3644 YZ= 13.6155 ZZ= 151.5484 Eigenvalues: 128.3127 133.2548 187.2402 3 O Isotropic = 161.7474 Anisotropy = 157.9740 XX= 244.5092 YX= -10.6890 ZX= -7.7323 XY= 19.7012 YY= 203.6330 ZY= -39.0803 XZ= 133.5235 YZ= -102.8811 ZZ= 37.1001 Eigenvalues: -3.8985 222.0773 267.0635 4 C Isotropic = 53.1735 Anisotropy = 82.0699 XX= -4.5816 YX= 57.3532 ZX= 28.8829 XY= 53.3782 YY= 79.7413 ZY= -17.9229 XZ= 3.7557 YZ= -6.8238 ZZ= 84.3607 Eigenvalues: -35.3934 87.0271 107.8867 5 O Isotropic = -84.1941 Anisotropy = 585.4019 XX= -169.6631 YX= 180.9877 ZX= -119.4693 XY= 178.2798 YY= 202.0877 ZY= -95.6329 XZ= -127.5038 YZ= -95.4600 ZZ= -285.0068 Eigenvalues: -364.2312 -194.4249 306.0739 6 C Isotropic = 161.8909 Anisotropy = 42.5691 XX= 185.9095 YX= -11.7647 ZX= 5.1863 XY= -16.1465 YY= 145.5472 ZY= -1.0193 XZ= -3.6351 YZ= 8.9726 ZZ= 154.2159 Eigenvalues: 140.0469 155.3553 190.2703 7 C Isotropic = 31.1407 Anisotropy = 122.7986 XX= -4.9148 YX= -33.0356 ZX= -54.9805 XY= -24.5577 YY= 11.0350 ZY= -20.8355 XZ= -48.6107 YZ= -37.9541 ZZ= 87.3020 Eigenvalues: -51.9673 32.3831 113.0065 8 O Isotropic = -354.3067 Anisotropy = 1090.1544 XX= -310.5383 YX= 120.2338 ZX= -276.5483 XY= 221.8975 YY= -996.1975 ZY= -98.4910 XZ= -255.6045 YZ= -132.2842 ZZ= 243.8156 Eigenvalues: -1038.7426 -396.6405 372.4629 9 C Isotropic = 62.7811 Anisotropy = 75.9362 XX= 101.6527 YX= -23.5687 ZX= 1.4414 XY= -52.1610 YY= -10.1085 ZY= -19.9609 XZ= -1.2791 YZ= 10.4401 ZZ= 96.7990 Eigenvalues: -21.9016 96.8396 113.4052 10 O Isotropic = -70.5310 Anisotropy = 624.9618 XX= -89.9648 YX= -8.3326 ZX= -326.0757 XY= -85.9279 YY= -190.4728 ZY= 11.2259 XZ= -349.4946 YZ= 97.9659 ZZ= 68.8444 Eigenvalues: -357.6108 -200.0925 346.1101 11 O Isotropic = 158.7821 Anisotropy = 155.6345 XX= 105.7830 YX= -138.0382 ZX= -77.8168 XY= -56.4870 YY= 197.2589 ZY= -34.3078 XZ= -106.8427 YZ= -106.4862 ZZ= 173.3045 Eigenvalues: -23.9266 237.7345 262.5385 12 C Isotropic = 149.6766 Anisotropy = 56.1310 XX= 145.6018 YX= 19.9184 ZX= 11.2818 XY= 24.9315 YY= 169.1555 ZY= 13.7814 XZ= 10.5656 YZ= 8.5203 ZZ= 134.2725 Eigenvalues: 127.3639 134.5687 187.0973 13 C Isotropic = 191.6996 Anisotropy = 18.6524 XX= 188.0248 YX= -3.8231 ZX= 6.6372 XY= 0.3173 YY= 201.8347 ZY= -3.4029 XZ= 5.9833 YZ= -6.9951 ZZ= 185.2394 Eigenvalues: 179.7438 191.2205 204.1346 14 H Isotropic = 30.8261 Anisotropy = 11.6369 XX= 34.6502 YX= -4.2917 ZX= -3.4468 XY= -4.1755 YY= 28.3729 ZY= 2.2860 XZ= -3.3372 YZ= 2.2587 ZZ= 29.4550 Eigenvalues: 26.1014 27.7928 38.5840 15 H Isotropic = 30.3291 Anisotropy = 9.5094 XX= 28.7487 YX= -0.8355 ZX= 1.0036 XY= -0.8733 YY= 30.2376 ZY= -5.2313 XZ= 0.3337 YZ= -5.4376 ZZ= 32.0008 Eigenvalues: 25.6961 28.6224 36.6687 16 H Isotropic = 30.3434 Anisotropy = 10.0822 XX= 31.9935 YX= 3.5055 ZX= 3.2016 XY= 3.5030 YY= 31.3889 ZY= 2.5825 XZ= 2.8356 YZ= 3.2060 ZZ= 27.6477 Eigenvalues: 25.7885 28.1767 37.0648 17 H Isotropic = 27.8883 Anisotropy = 6.7352 XX= 28.7041 YX= -0.7793 ZX= 0.3676 XY= 0.0314 YY= 29.1524 ZY= 4.3988 XZ= 0.9800 YZ= 4.8049 ZZ= 25.8083 Eigenvalues: 22.4896 28.7968 32.3784 18 H Isotropic = 27.8703 Anisotropy = 7.6102 XX= 28.7538 YX= -0.8394 ZX= -3.0244 XY= -0.9022 YY= 24.5755 ZY= -2.8428 XZ= -2.5459 YZ= -3.4679 ZZ= 30.2816 Eigenvalues: 22.5243 28.1428 32.9438 19 H Isotropic = 28.6653 Anisotropy = 5.8423 XX= 28.7682 YX= 1.8588 ZX= 0.8206 XY= -0.1495 YY= 30.4004 ZY= 2.4732 XZ= 0.8719 YZ= 3.7502 ZZ= 26.8275 Eigenvalues: 25.0001 28.4358 32.5602 20 H Isotropic = 27.8263 Anisotropy = 3.3139 XX= 27.5238 YX= 0.2319 ZX= -0.2383 XY= 1.7412 YY= 26.4656 ZY= -0.2892 XZ= 0.0839 YZ= -2.2809 ZZ= 29.4895 Eigenvalues: 25.5708 27.8726 30.0356 21 H Isotropic = 27.7932 Anisotropy = 7.3412 XX= 23.9358 YX= 0.9967 ZX= 2.5971 XY= 1.3784 YY= 28.0659 ZY= 1.8095 XZ= 1.8494 YZ= 1.2322 ZZ= 31.3778 Eigenvalues: 23.2005 27.4916 32.6873 22 H Isotropic = 27.8169 Anisotropy = 8.3166 XX= 33.1365 YX= 0.7982 ZX= -0.4677 XY= 1.3045 YY= 27.8477 ZY= -0.4221 XZ= -0.3070 YZ= -0.8924 ZZ= 22.4665 Eigenvalues: 22.3810 27.7084 33.3613 23 H Isotropic = 30.7858 Anisotropy = 11.8649 XX= 28.8888 YX= 4.0344 ZX= 1.4644 XY= 4.1438 YY= 36.6693 ZY= 1.4541 XZ= 1.4095 YZ= 1.2239 ZZ= 26.7993 Eigenvalues: 25.9904 27.6713 38.6957 24 H Isotropic = 30.3815 Anisotropy = 9.2541 XX= 35.4414 YX= -2.1879 ZX= -2.0093 XY= -2.5780 YY= 29.7989 ZY= -0.2873 XZ= -1.4785 YZ= -0.0149 ZZ= 25.9044 Eigenvalues: 25.5108 29.0829 36.5509 25 H Isotropic = 30.3699 Anisotropy = 9.5515 XX= 26.3976 YX= 0.4712 ZX= 0.1753 XY= -0.0932 YY= 28.5973 ZY= -2.2983 XZ= -0.2181 YZ= -2.2027 ZZ= 36.1149 Eigenvalues: 26.3776 27.9946 36.7376 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17906 -19.17513 -19.14297 -19.12364 -19.11943 Alpha occ. eigenvalues -- -10.32143 -10.31568 -10.29232 -10.24566 -10.24537 Alpha occ. eigenvalues -- -10.20646 -10.18373 -10.18294 -1.16110 -1.15672 Alpha occ. eigenvalues -- -1.11742 -1.07189 -1.06867 -0.83557 -0.81518 Alpha occ. eigenvalues -- -0.79242 -0.71192 -0.67304 -0.63420 -0.59591 Alpha occ. eigenvalues -- -0.57895 -0.54409 -0.52659 -0.52215 -0.51000 Alpha occ. eigenvalues -- -0.49043 -0.47584 -0.46522 -0.46080 -0.44473 Alpha occ. eigenvalues -- -0.43105 -0.42350 -0.41608 -0.41388 -0.41110 Alpha occ. eigenvalues -- -0.39816 -0.37680 -0.37460 -0.37051 -0.36174 Alpha occ. eigenvalues -- -0.31479 -0.31129 -0.31015 -0.29111 -0.26476 Alpha virt. eigenvalues -- -0.05871 0.01490 0.06499 0.12493 0.12705 Alpha virt. eigenvalues -- 0.13545 0.13908 0.15824 0.16473 0.17017 Alpha virt. eigenvalues -- 0.18183 0.18368 0.18587 0.19769 0.20129 Alpha virt. eigenvalues -- 0.21793 0.22126 0.22733 0.23721 0.24147 Alpha virt. eigenvalues -- 0.27422 0.29128 0.33131 0.34775 0.37394 Alpha virt. eigenvalues -- 0.45941 0.52110 0.67044 0.67745 0.68596 Alpha virt. eigenvalues -- 0.68838 0.70701 0.70919 0.71387 0.73027 Alpha virt. eigenvalues -- 0.73935 0.75587 0.76196 0.77249 0.78845 Alpha virt. eigenvalues -- 0.78992 0.79223 0.80916 0.83028 0.84746 Alpha virt. eigenvalues -- 0.87338 0.91501 0.93111 0.93159 0.94145 Alpha virt. eigenvalues -- 0.98846 1.04063 1.05812 1.06632 1.06658 Alpha virt. eigenvalues -- 1.06729 1.07455 1.07957 1.09474 1.09982 Alpha virt. eigenvalues -- 1.15985 1.16589 1.17862 1.27070 1.37499 Alpha virt. eigenvalues -- 1.49179 1.52935 1.54663 1.55455 1.55834 Alpha virt. eigenvalues -- 1.58428 1.59425 1.60550 1.63014 1.67113 Alpha virt. eigenvalues -- 1.67946 1.69651 1.71554 1.74542 1.77167 Alpha virt. eigenvalues -- 1.82753 1.94256 1.94981 1.96367 1.96708 Alpha virt. eigenvalues -- 1.96809 1.97694 1.98487 1.98538 2.01547 Alpha virt. eigenvalues -- 2.02385 2.04008 2.04095 2.06006 2.19373 Alpha virt. eigenvalues -- 2.20695 2.21009 2.21832 2.31211 2.31611 Alpha virt. eigenvalues -- 2.36329 2.36436 2.39788 2.43613 2.45914 Alpha virt. eigenvalues -- 2.51285 2.51594 2.55979 2.56694 2.56893 Alpha virt. eigenvalues -- 2.57225 2.61078 2.61547 2.67404 2.67641 Alpha virt. eigenvalues -- 2.68874 2.68979 2.82323 2.82599 2.82619 Alpha virt. eigenvalues -- 3.02472 3.02592 3.19747 3.36078 3.37707 Alpha virt. eigenvalues -- 3.38213 3.54130 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.444826 2 C -0.063614 3 O -0.548179 4 C 0.704432 5 O -0.496818 6 C -0.456687 7 C 0.395068 8 O -0.409722 9 C 0.683870 10 O -0.473855 11 O -0.554474 12 C -0.065857 13 C -0.446493 14 H 0.157079 15 H 0.167491 16 H 0.169112 17 H 0.176662 18 H 0.180541 19 H 0.231250 20 H 0.232587 21 H 0.187872 22 H 0.181326 23 H 0.159158 24 H 0.167615 25 H 0.166461 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048855 2 C 0.293589 3 O -0.548179 4 C 0.704432 5 O -0.496818 6 C 0.007150 7 C 0.395068 8 O -0.409722 9 C 0.683870 10 O -0.473855 11 O -0.554474 12 C 0.303342 13 C 0.046741 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 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3138.3059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0656 Y= 4.0508 Z= -1.9612 Tot= 5.4455 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H12O5\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\diethyl_oxalacetate_20 9052\\0,1\C,0,4.057514155,1.28695137,1.7293672748\C,0,2.5501446725,1.1 437415013,1.8125676378\O,0,2.039805775,1.1247194855,0.4544895512\C,0,0 .7052239397,1.0349793585,0.3284532467\O,0,-0.0693241391,0.9608102609,1 .258641814\C,0,0.2943225874,1.0573764749,-1.1345663793\C,0,-1.21193471 82,0.9047483554,-1.2855053822\O,0,-1.9071070983,1.744678736,-1.8054260 586\C,0,-1.8698266147,-0.3914957618,-0.7603934506\O,0,-3.0507766424,-0 .4998038244,-0.5444922747\O,0,-0.9559545086,-1.3709273672,-0.617137529 8\C,0,-1.4613345934,-2.6334853371,-0.1118893854\C,0,-0.2903441292,-3.5 915861842,-0.0153321829\H,0,4.4835472777,1.3014766911,2.7383566646\H,0 ,4.5014197588,0.4506473609,1.1799738208\H,0,4.3351469768,2.2178322445, 1.2249335726\H,0,2.2491633057,0.2166177852,2.3104399678\H,0,2.08363346 34,1.9756337774,2.3489236945\H,0,0.5947936648,2.0065876251,-1.58877961 69\H,0,0.8161414861,0.2495195383,-1.6601823608\H,0,-1.928989433,-2.449 791313,0.8600756409\H,0,-2.2375952264,-2.9931373483,-0.7944805601\H,0, -0.6358105969,-4.5591578442,0.364385125\H,0,0.474012274,-3.207612867,0 .6677289646\H,0,0.168798162,-3.7518126366,-0.9961872033\\Version=IA64L -G03RevC.02\State=1-A\HF=-683.6926565\RMSD=7.287e-09\Dipole=1.8656126, -1.0020878,0.3244901\PG=C01 [X(C8H12O5)]\\@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 1 minutes 24.6 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 07:20:12 2007.