Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-650.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 651. 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 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------------- 3_4_Hydroxyphenyl_pyruvate_4406 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.5289 1.3814 2.8521 O -2.0529 -3.1854 -0.6059 O 2.6466 0.6228 1.2915 O 0.4335 3.0776 1.1372 C 0.7543 1.6425 -0.6306 C 1.7292 1.3512 1.6425 C 0.9777 2.0493 0.7523 C -1.4218 -2.1006 -0.6387 C -0.0007 0.36 -0.6852 C -0.0139 -2.0968 -0.6808 C -2.1213 -0.878 -0.6319 C -1.4149 0.339 -0.6514 C 0.6849 -0.8769 -0.718 H 0.8548 1.8364 3.1894 H -1.6259 -3.9556 -0.6083 H 1.7129 1.5635 -1.1506 H 0.2052 2.4065 -1.1912 H 0.5087 -2.9755 -0.6799 H -3.1443 -0.8686 -0.6066 H 1.7064 -0.9058 -0.7534 H -1.9476 1.2133 -0.6324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.2264 estimate D2E/DX2 ! ! R2 R(1,14) 0.8805 estimate D2E/DX2 ! ! R3 R(2,8) 1.2554 estimate D2E/DX2 ! ! R4 R(2,15) 0.8806 estimate D2E/DX2 ! ! R5 R(3,6) 1.2229 estimate D2E/DX2 ! ! R6 R(4,7) 1.2254 estimate D2E/DX2 ! ! R7 R(5,7) 1.4587 estimate D2E/DX2 ! ! R8 R(5,9) 1.4892 estimate D2E/DX2 ! ! R9 R(5,16) 1.0934 estimate D2E/DX2 ! ! R10 R(5,17) 1.0952 estimate D2E/DX2 ! ! R11 R(6,7) 1.3581 estimate D2E/DX2 ! ! R12 R(8,10) 1.4085 estimate D2E/DX2 ! ! R13 R(8,11) 1.4086 estimate D2E/DX2 ! ! R14 R(9,12) 1.4148 estimate D2E/DX2 ! ! R15 R(9,13) 1.4146 estimate D2E/DX2 ! ! R16 R(10,13) 1.4064 estimate D2E/DX2 ! ! R17 R(10,18) 1.0224 estimate D2E/DX2 ! ! R18 R(11,12) 1.4073 estimate D2E/DX2 ! ! R19 R(11,19) 1.0234 estimate D2E/DX2 ! ! R20 R(12,21) 1.024 estimate D2E/DX2 ! ! R21 R(13,20) 1.0225 estimate D2E/DX2 ! ! A1 A(6,1,14) 121.0375 estimate D2E/DX2 ! ! A2 A(8,2,15) 120.79 estimate D2E/DX2 ! ! A3 A(7,5,9) 110.6443 estimate D2E/DX2 ! ! A4 A(7,5,16) 109.6786 estimate D2E/DX2 ! ! A5 A(7,5,17) 111.5622 estimate D2E/DX2 ! ! A6 A(9,5,16) 111.3957 estimate D2E/DX2 ! ! A7 A(9,5,17) 109.1354 estimate D2E/DX2 ! ! A8 A(16,5,17) 104.2717 estimate D2E/DX2 ! ! A9 A(1,6,3) 114.8522 estimate D2E/DX2 ! ! A10 A(1,6,7) 122.9172 estimate D2E/DX2 ! ! A11 A(3,6,7) 122.2183 estimate D2E/DX2 ! ! A12 A(4,7,5) 117.6308 estimate D2E/DX2 ! ! A13 A(4,7,6) 118.1105 estimate D2E/DX2 ! ! A14 A(5,7,6) 124.2489 estimate D2E/DX2 ! ! A15 A(2,8,10) 120.3695 estimate D2E/DX2 ! ! A16 A(2,8,11) 120.0149 estimate D2E/DX2 ! ! A17 A(10,8,11) 119.6156 estimate D2E/DX2 ! ! A18 A(5,9,12) 121.2437 estimate D2E/DX2 ! ! A19 A(5,9,13) 120.5406 estimate D2E/DX2 ! ! A20 A(12,9,13) 118.1674 estimate D2E/DX2 ! ! A21 A(8,10,13) 119.9862 estimate D2E/DX2 ! ! A22 A(8,10,18) 120.5702 estimate D2E/DX2 ! ! A23 A(13,10,18) 119.4429 estimate D2E/DX2 ! ! A24 A(8,11,12) 120.0836 estimate D2E/DX2 ! ! A25 A(8,11,19) 120.2994 estimate D2E/DX2 ! ! A26 A(12,11,19) 119.6158 estimate D2E/DX2 ! ! A27 A(9,12,11) 120.9925 estimate D2E/DX2 ! ! A28 A(9,12,21) 120.5167 estimate D2E/DX2 ! ! A29 A(11,12,21) 118.4887 estimate D2E/DX2 ! ! A30 A(9,13,10) 121.1328 estimate D2E/DX2 ! ! A31 A(9,13,20) 120.6437 estimate D2E/DX2 ! ! A32 A(10,13,20) 118.2154 estimate D2E/DX2 ! ! D1 D(14,1,6,3) -175.8666 estimate D2E/DX2 ! ! D2 D(14,1,6,7) 2.8858 estimate D2E/DX2 ! ! D3 D(15,2,8,10) 0.034 estimate D2E/DX2 ! ! D4 D(15,2,8,11) -179.8895 estimate D2E/DX2 ! ! D5 D(9,5,7,4) -114.6292 estimate D2E/DX2 ! ! D6 D(9,5,7,6) 64.2113 estimate D2E/DX2 ! ! D7 D(16,5,7,4) 122.0888 estimate D2E/DX2 ! ! D8 D(16,5,7,6) -59.0708 estimate D2E/DX2 ! ! D9 D(17,5,7,4) 7.0751 estimate D2E/DX2 ! ! D10 D(17,5,7,6) -174.0844 estimate D2E/DX2 ! ! D11 D(7,5,9,12) 86.5397 estimate D2E/DX2 ! ! D12 D(7,5,9,13) -90.885 estimate D2E/DX2 ! ! D13 D(16,5,9,12) -151.1771 estimate D2E/DX2 ! ! D14 D(16,5,9,13) 31.3982 estimate D2E/DX2 ! ! D15 D(17,5,9,12) -36.5822 estimate D2E/DX2 ! ! D16 D(17,5,9,13) 145.993 estimate D2E/DX2 ! ! D17 D(1,6,7,4) 27.1219 estimate D2E/DX2 ! ! D18 D(1,6,7,5) -151.7134 estimate D2E/DX2 ! ! D19 D(3,6,7,4) -154.2163 estimate D2E/DX2 ! ! D20 D(3,6,7,5) 26.9484 estimate D2E/DX2 ! ! D21 D(2,8,10,13) 179.9699 estimate D2E/DX2 ! ! D22 D(2,8,10,18) -0.3389 estimate D2E/DX2 ! ! D23 D(11,8,10,13) -0.1063 estimate D2E/DX2 ! ! D24 D(11,8,10,18) 179.5849 estimate D2E/DX2 ! ! D25 D(2,8,11,12) 179.1889 estimate D2E/DX2 ! ! D26 D(2,8,11,19) -0.4097 estimate D2E/DX2 ! ! D27 D(10,8,11,12) -0.7351 estimate D2E/DX2 ! ! D28 D(10,8,11,19) 179.6662 estimate D2E/DX2 ! ! D29 D(5,9,12,11) -176.6059 estimate D2E/DX2 ! ! D30 D(5,9,12,21) 2.8628 estimate D2E/DX2 ! ! D31 D(13,9,12,11) 0.8782 estimate D2E/DX2 ! ! D32 D(13,9,12,21) -179.6531 estimate D2E/DX2 ! ! D33 D(5,9,13,10) 175.7696 estimate D2E/DX2 ! ! D34 D(5,9,13,20) -3.175 estimate D2E/DX2 ! ! D35 D(12,9,13,10) -1.7329 estimate D2E/DX2 ! ! D36 D(12,9,13,20) 179.3225 estimate D2E/DX2 ! ! D37 D(8,10,13,9) 1.366 estimate D2E/DX2 ! ! D38 D(8,10,13,20) -179.6645 estimate D2E/DX2 ! ! D39 D(18,10,13,9) -178.3287 estimate D2E/DX2 ! ! D40 D(18,10,13,20) 0.6407 estimate D2E/DX2 ! ! D41 D(8,11,12,9) 0.3404 estimate D2E/DX2 ! ! D42 D(8,11,12,21) -179.1388 estimate D2E/DX2 ! ! D43 D(19,11,12,9) 179.9419 estimate D2E/DX2 ! ! D44 D(19,11,12,21) 0.4626 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 107 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.755939 0.000000 3 O 2.064025 6.339386 0.000000 4 O 2.649128 6.960298 3.308725 0.000000 5 C 3.577342 5.584765 2.883584 2.299465 0.000000 6 C 1.226444 6.319836 1.222862 2.216895 2.490436 7 C 2.271359 6.199301 2.260722 1.225440 1.458700 8 C 5.746011 1.255450 5.262552 5.780114 4.329697 9 C 3.986907 4.097276 3.314303 3.300761 1.489232 10 C 5.192253 2.312613 4.285376 5.502700 3.817724 11 C 5.528753 2.308560 5.355814 5.030257 3.823872 12 C 4.693300 3.581970 4.511229 3.757074 2.530805 13 C 4.307885 3.582916 3.183623 4.375276 2.521871 14 H 0.880458 6.933794 2.878436 2.435076 3.826238 15 H 7.100049 0.880649 6.544100 7.533512 6.083138 16 H 4.011063 6.085228 2.778590 3.027110 1.093414 17 H 4.376218 6.058955 3.912265 2.433915 1.095207 18 H 5.700738 2.571250 4.626532 6.320406 4.624789 19 H 6.234092 2.560999 6.273881 5.604818 4.637379 20 H 4.273455 4.398940 2.720700 4.589348 2.723125 21 H 4.925043 4.400040 5.015651 3.503817 2.735778 6 7 8 9 10 6 C 0.000000 7 C 1.358143 0.000000 8 C 5.200730 4.991408 0.000000 9 C 3.064836 2.424336 2.841873 0.000000 10 C 4.508306 4.497465 1.408534 2.456839 0.000000 11 C 4.996857 4.482064 1.408580 2.456100 2.434954 12 C 4.021429 3.258839 2.439643 1.414760 2.810122 13 C 3.409832 3.287881 2.437604 1.414583 1.406365 14 H 1.841981 2.449467 5.944512 4.233694 5.585978 15 H 6.669702 6.684967 1.866442 4.612114 2.461491 16 H 2.801204 2.097033 4.849125 2.145095 4.074352 17 H 3.386162 2.121683 4.823519 2.118158 4.537425 18 H 5.059990 5.245929 2.119900 3.374178 1.022363 19 H 5.808353 5.229879 2.117985 3.376071 3.363538 20 H 3.291642 3.395696 3.350573 2.126286 2.093605 21 H 4.325858 3.342704 3.355360 2.126342 3.833836 11 12 13 14 15 11 C 0.000000 12 C 1.407292 0.000000 13 C 2.807521 2.427346 0.000000 14 H 5.552249 4.705899 4.760109 0.000000 15 H 3.117307 4.299996 3.851003 7.356879 0.000000 16 H 4.575048 3.395841 2.683184 4.432427 6.473186 17 H 4.063663 2.681541 3.351827 4.465048 6.645977 18 H 3.364329 3.832357 2.106329 6.184307 2.349945 19 H 1.023356 2.109770 3.830829 6.141616 3.440220 20 H 3.829729 3.361911 1.022522 4.877556 4.519575 21 H 2.098501 1.023978 3.362487 4.779943 5.178957 16 17 18 19 20 16 H 0.000000 17 H 1.727847 0.000000 18 H 4.719553 5.414745 0.000000 19 H 5.459253 4.720931 4.217678 0.000000 20 H 2.501050 3.662868 2.392393 4.853063 0.000000 21 H 3.713547 2.523991 4.856100 2.401471 4.225747 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.731888 -1.001924 -1.375296 2 8 0 3.972048 -0.495559 -0.709299 3 8 0 -2.141303 -1.674207 0.484662 4 8 0 -2.700060 1.463136 -0.405582 5 6 0 -1.096526 0.928892 1.153521 6 6 0 -2.327414 -0.716889 -0.253102 7 6 0 -2.077644 0.559087 0.139392 8 6 0 2.844027 -0.165908 -0.267649 9 6 0 0.279688 0.578529 0.705089 10 6 0 2.099888 -1.061710 0.524666 11 6 0 2.314919 1.105228 -0.564893 12 6 0 1.043290 1.469873 -0.084824 13 6 0 0.837382 -0.683821 1.015727 14 1 0 -2.841542 -0.380846 -1.989662 15 1 0 4.311967 -1.288147 -0.530971 16 1 0 -1.343860 0.441059 2.100305 17 1 0 -1.137999 1.999129 1.382326 18 1 0 2.467123 -1.990261 0.744109 19 1 0 2.848781 1.766188 -1.135315 20 1 0 0.322824 -1.353248 1.592485 21 1 0 0.676683 2.394867 -0.326724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6441989 0.4689892 0.4288169 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.7431035128 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -648.569999899 A.U. after 15 cycles Convg = 0.8839D-08 -V/T = 2.0063 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20918 -19.18645 -19.16510 -19.13124 -10.31649 Alpha occ. eigenvalues -- -10.28564 -10.25563 -10.19696 -10.19574 -10.19024 Alpha occ. eigenvalues -- -10.18603 -10.18104 -10.18031 -1.17786 -1.12672 Alpha occ. eigenvalues -- -1.06578 -1.02592 -0.85454 -0.79944 -0.75236 Alpha occ. eigenvalues -- -0.74074 -0.71316 -0.68269 -0.64837 -0.61842 Alpha occ. eigenvalues -- -0.56986 -0.52368 -0.51005 -0.48990 -0.47995 Alpha occ. eigenvalues -- -0.47423 -0.45097 -0.44152 -0.43729 -0.43085 Alpha occ. eigenvalues -- -0.41993 -0.40146 -0.39411 -0.36580 -0.35876 Alpha occ. eigenvalues -- -0.33636 -0.33512 -0.31758 -0.29937 -0.26064 Alpha occ. eigenvalues -- -0.25013 -0.21423 Alpha virt. eigenvalues -- -0.08659 -0.00757 0.01351 0.07108 0.07849 Alpha virt. eigenvalues -- 0.09318 0.11693 0.13621 0.14289 0.16322 Alpha virt. eigenvalues -- 0.17023 0.19824 0.20549 0.22905 0.24912 Alpha virt. eigenvalues -- 0.28719 0.29061 0.29915 0.32691 0.33774 Alpha virt. eigenvalues -- 0.34691 0.36208 0.39295 0.45730 0.47699 Alpha virt. eigenvalues -- 0.50175 0.50423 0.52675 0.53129 0.53522 Alpha virt. eigenvalues -- 0.57030 0.57530 0.58708 0.59014 0.60031 Alpha virt. eigenvalues -- 0.61308 0.62780 0.63152 0.64242 0.65084 Alpha virt. eigenvalues -- 0.67110 0.68698 0.68802 0.71481 0.73431 Alpha virt. eigenvalues -- 0.75151 0.76204 0.78046 0.81032 0.81393 Alpha virt. eigenvalues -- 0.84746 0.85850 0.86972 0.88348 0.88968 Alpha virt. eigenvalues -- 0.91813 0.92093 0.93348 0.94590 0.95046 Alpha virt. eigenvalues -- 0.96012 0.96895 0.98522 0.99885 1.00562 Alpha virt. eigenvalues -- 1.02994 1.04770 1.05204 1.08870 1.10050 Alpha virt. eigenvalues -- 1.11643 1.15013 1.15391 1.18581 1.19676 Alpha virt. eigenvalues -- 1.24220 1.25367 1.29806 1.33675 1.36426 Alpha virt. eigenvalues -- 1.36977 1.37942 1.42401 1.44493 1.45132 Alpha virt. eigenvalues -- 1.46628 1.48269 1.50577 1.51849 1.61472 Alpha virt. eigenvalues -- 1.63283 1.64353 1.68404 1.70464 1.70849 Alpha virt. eigenvalues -- 1.73885 1.76005 1.79065 1.81005 1.82721 Alpha virt. eigenvalues -- 1.84143 1.85335 1.86077 1.88479 1.92042 Alpha virt. eigenvalues -- 1.92275 1.93287 1.94731 1.96173 1.99077 Alpha virt. eigenvalues -- 2.01694 2.03653 2.05106 2.06433 2.07925 Alpha virt. eigenvalues -- 2.11401 2.12444 2.13799 2.15435 2.22979 Alpha virt. eigenvalues -- 2.24381 2.27113 2.29040 2.30721 2.37865 Alpha virt. eigenvalues -- 2.39249 2.39708 2.46892 2.49130 2.54470 Alpha virt. eigenvalues -- 2.56924 2.61450 2.63703 2.65600 2.67662 Alpha virt. eigenvalues -- 2.68968 2.72139 2.72948 2.73933 2.77617 Alpha virt. eigenvalues -- 2.81196 2.87744 2.89254 2.93472 2.94368 Alpha virt. eigenvalues -- 2.97132 2.98317 3.19585 3.26556 3.31208 Alpha virt. eigenvalues -- 3.42593 3.87920 3.96470 4.08655 4.11079 Alpha virt. eigenvalues -- 4.14084 4.17081 4.29719 4.34864 4.39949 Alpha virt. eigenvalues -- 4.40882 4.51612 4.69405 4.77247 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.457124 2 O -0.573856 3 O -0.465618 4 O -0.455229 5 C -0.429923 6 C 0.522393 7 C 0.401938 8 C 0.340494 9 C 0.095061 10 C -0.209005 11 C -0.165509 12 C -0.169136 13 C -0.150943 14 H 0.417384 15 H 0.414283 16 H 0.184604 17 H 0.176605 18 H 0.115872 19 H 0.129462 20 H 0.147792 21 H 0.130456 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.039739 2 O -0.159573 3 O -0.465618 4 O -0.455229 5 C -0.068714 6 C 0.522393 7 C 0.401938 8 C 0.340494 9 C 0.095061 10 C -0.093134 11 C -0.036047 12 C -0.038681 13 C -0.003151 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2589.2281 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4373 Y= 0.1020 Z= -0.8103 Tot= 2.5705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.143774570 RMS 0.031668330 Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00908 0.01312 0.01501 0.01848 0.01909 Eigenvalues --- 0.01939 0.01951 0.01972 0.01980 0.01985 Eigenvalues --- 0.01991 0.02272 0.02642 0.03052 0.03604 Eigenvalues --- 0.03988 0.05309 0.06698 0.09976 0.13249 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21835 0.21998 0.22961 0.23991 Eigenvalues --- 0.24974 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.33534 0.34218 0.34421 0.37128 Eigenvalues --- 0.40247 0.40329 0.43523 0.43709 0.43804 Eigenvalues --- 0.43807 0.43938 0.43963 0.44287 0.44515 Eigenvalues --- 0.53325 0.76747 0.76811 0.81255 0.92584 Eigenvalues --- 0.93013 0.941271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=7.168D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.220D-01. Angle between NR and scaled steps= 33.43 degrees. Angle between quadratic step and forces= 13.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03757405 RMS(Int)= 0.00063201 Iteration 2 RMS(Cart)= 0.00114194 RMS(Int)= 0.00003800 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00003797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31764 0.14377 0.00000 0.10667 0.10667 2.42431 R2 1.66383 0.12126 0.00000 0.10189 0.10189 1.76572 R3 2.37246 0.11280 0.00000 0.09137 0.09137 2.46383 R4 1.66419 0.11287 0.00000 0.09489 0.09489 1.75908 R5 2.31087 0.02052 0.00000 0.01505 0.01505 2.32593 R6 2.31575 0.02071 0.00000 0.01532 0.01532 2.33107 R7 2.75654 0.03572 0.00000 0.04502 0.04502 2.80157 R8 2.81424 0.02199 0.00000 0.02904 0.02904 2.84328 R9 2.06625 0.00395 0.00000 0.00516 0.00516 2.07141 R10 2.06964 -0.00127 0.00000 -0.00166 -0.00166 2.06798 R11 2.56652 0.12795 0.00000 0.13395 0.13395 2.70047 R12 2.66174 0.00140 0.00000 0.00185 0.00185 2.66360 R13 2.66183 -0.00542 0.00000 -0.00611 -0.00611 2.65572 R14 2.67351 -0.01106 0.00000 -0.01318 -0.01318 2.66033 R15 2.67317 -0.01119 0.00000 -0.01326 -0.01326 2.65991 R16 2.65764 -0.01119 0.00000 -0.01283 -0.01284 2.64481 R17 1.93199 0.05395 0.00000 0.06262 0.06262 1.99460 R18 2.65940 -0.01154 0.00000 -0.01339 -0.01338 2.64601 R19 1.93386 0.05135 0.00000 0.05971 0.05971 1.99357 R20 1.93504 0.05190 0.00000 0.06042 0.06042 1.99545 R21 1.93229 0.05213 0.00000 0.06052 0.06052 1.99280 A1 2.11250 -0.02127 0.00000 -0.03654 -0.03654 2.07596 A2 2.10818 -0.02180 0.00000 -0.03746 -0.03746 2.07072 A3 1.93111 0.00489 0.00000 0.00724 0.00725 1.93836 A4 1.91425 0.00118 0.00000 0.00240 0.00241 1.91666 A5 1.94713 -0.01078 0.00000 -0.01963 -0.01962 1.92750 A6 1.94422 -0.00466 0.00000 -0.00760 -0.00760 1.93662 A7 1.90477 0.00464 0.00000 0.00878 0.00882 1.91359 A8 1.81988 0.00442 0.00000 0.00838 0.00838 1.82827 A9 2.00455 0.04532 0.00000 0.06747 0.06744 2.07199 A10 2.14531 -0.03124 0.00000 -0.04645 -0.04648 2.09883 A11 2.13311 -0.01396 0.00000 -0.02074 -0.02077 2.11234 A12 2.05305 0.02447 0.00000 0.03642 0.03642 2.08946 A13 2.06142 -0.00482 0.00000 -0.00718 -0.00718 2.05424 A14 2.16855 -0.01964 0.00000 -0.02922 -0.02922 2.13933 A15 2.10084 0.01364 0.00000 0.02007 0.02007 2.12091 A16 2.09466 -0.00771 0.00000 -0.01170 -0.01170 2.08295 A17 2.08769 -0.00593 0.00000 -0.00836 -0.00836 2.07932 A18 2.11610 -0.00493 0.00000 -0.00704 -0.00704 2.10906 A19 2.10383 0.00531 0.00000 0.00820 0.00820 2.11203 A20 2.06241 -0.00037 0.00000 -0.00116 -0.00116 2.06125 A21 2.09415 0.00253 0.00000 0.00428 0.00427 2.09842 A22 2.10435 -0.00279 0.00000 -0.00477 -0.00477 2.09958 A23 2.08467 0.00027 0.00000 0.00049 0.00050 2.08517 A24 2.09585 0.00030 0.00000 0.00053 0.00054 2.09639 A25 2.09962 -0.00279 0.00000 -0.00480 -0.00480 2.09482 A26 2.08769 0.00249 0.00000 0.00427 0.00426 2.09195 A27 2.11172 0.00367 0.00000 0.00523 0.00524 2.11696 A28 2.10341 -0.00340 0.00000 -0.00531 -0.00531 2.09810 A29 2.06802 -0.00026 0.00000 0.00009 0.00009 2.06810 A30 2.11417 -0.00016 0.00000 -0.00046 -0.00047 2.11370 A31 2.10563 -0.00294 0.00000 -0.00496 -0.00495 2.10068 A32 2.06325 0.00311 0.00000 0.00543 0.00544 2.06868 D1 -3.06945 -0.00622 0.00000 -0.01377 -0.01398 -3.08343 D2 0.05037 -0.00013 0.00000 0.00002 0.00024 0.05060 D3 0.00059 -0.00003 0.00000 -0.00005 -0.00005 0.00054 D4 -3.13966 -0.00011 0.00000 -0.00024 -0.00024 -3.13990 D5 -2.00066 -0.00052 0.00000 -0.00035 -0.00034 -2.00099 D6 1.12070 -0.00004 0.00000 0.00082 0.00085 1.12155 D7 2.13085 0.00126 0.00000 0.00273 0.00272 2.13357 D8 -1.03098 0.00174 0.00000 0.00391 0.00391 -1.02707 D9 0.12348 0.00140 0.00000 0.00242 0.00240 0.12588 D10 -3.03835 0.00188 0.00000 0.00360 0.00358 -3.03476 D11 1.51040 -0.00288 0.00000 -0.00543 -0.00542 1.50499 D12 -1.58624 -0.00294 0.00000 -0.00554 -0.00553 -1.59177 D13 -2.63854 -0.00117 0.00000 -0.00256 -0.00256 -2.64110 D14 0.54800 -0.00123 0.00000 -0.00267 -0.00267 0.54533 D15 -0.63848 0.00430 0.00000 0.00851 0.00850 -0.62998 D16 2.54806 0.00424 0.00000 0.00839 0.00838 2.55644 D17 0.47337 -0.00471 0.00000 -0.01041 -0.01031 0.46305 D18 -2.64790 -0.00550 0.00000 -0.01206 -0.01195 -2.65985 D19 -2.69158 0.00252 0.00000 0.00541 0.00531 -2.68628 D20 0.47034 0.00173 0.00000 0.00377 0.00367 0.47401 D21 3.14107 0.00004 0.00000 0.00008 0.00008 3.14114 D22 -0.00591 0.00007 0.00000 0.00017 0.00017 -0.00575 D23 -0.00186 0.00012 0.00000 0.00026 0.00027 -0.00159 D24 3.13435 0.00015 0.00000 0.00035 0.00035 3.13470 D25 3.12744 0.00037 0.00000 0.00081 0.00081 3.12825 D26 -0.00715 -0.00000 0.00000 -0.00001 -0.00001 -0.00716 D27 -0.01283 0.00028 0.00000 0.00060 0.00060 -0.01223 D28 3.13577 -0.00009 0.00000 -0.00021 -0.00021 3.13555 D29 -3.08235 -0.00101 0.00000 -0.00219 -0.00219 -3.08454 D30 0.04997 -0.00035 0.00000 -0.00072 -0.00073 0.04924 D31 0.01533 -0.00080 0.00000 -0.00184 -0.00184 0.01349 D32 -3.13554 -0.00014 0.00000 -0.00037 -0.00038 -3.13591 D33 3.06776 0.00115 0.00000 0.00271 0.00270 3.07046 D34 -0.05541 0.00065 0.00000 0.00156 0.00157 -0.05385 D35 -0.03025 0.00122 0.00000 0.00276 0.00275 -0.02749 D36 3.12977 0.00072 0.00000 0.00161 0.00162 3.13138 D37 0.02384 -0.00088 0.00000 -0.00197 -0.00197 0.02187 D38 -3.13574 -0.00045 0.00000 -0.00096 -0.00096 -3.13669 D39 -3.11242 -0.00090 0.00000 -0.00204 -0.00204 -3.11446 D40 0.01118 -0.00047 0.00000 -0.00103 -0.00103 0.01015 D41 0.00594 0.00011 0.00000 0.00025 0.00025 0.00619 D42 -3.12656 -0.00052 0.00000 -0.00115 -0.00116 -3.12772 D43 3.14058 0.00046 0.00000 0.00103 0.00103 -3.14158 D44 0.00807 -0.00017 0.00000 -0.00038 -0.00038 0.00770 Item Value Threshold Converged? Maximum Force 0.143775 0.002500 NO RMS Force 0.031668 0.001667 NO Maximum Displacement 0.146741 0.010000 NO RMS Displacement 0.037250 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.872179 0.000000 3 O 2.162891 6.422050 0.000000 4 O 2.696519 7.049939 3.365630 0.000000 5 C 3.674235 5.643120 2.918474 2.352157 0.000000 6 C 1.282891 6.403788 1.230827 2.280906 2.553675 7 C 2.352715 6.278854 2.317394 1.233547 1.482525 8 C 5.826367 1.303802 5.296460 5.829325 4.339857 9 C 4.084502 4.140195 3.348363 3.363846 1.504599 10 C 5.271903 2.368144 4.306927 5.548490 3.824303 11 C 5.605410 2.338966 5.389371 5.074331 3.825449 12 C 4.777649 3.613386 4.544626 3.810915 2.533260 13 C 4.399561 3.633452 3.208853 4.428825 2.535200 14 H 0.934378 7.047185 3.001417 2.421737 3.890251 15 H 7.220268 0.930864 6.618684 7.641523 6.154628 16 H 4.105263 6.145110 2.795471 3.077228 1.096145 17 H 4.462902 6.115050 3.945081 2.480084 1.094329 18 H 5.793238 2.631231 4.654918 6.392529 4.660039 19 H 6.327503 2.581821 6.338423 5.663497 4.663275 20 H 4.360166 4.479111 2.717341 4.644874 2.742751 21 H 5.009679 4.453022 5.064370 3.542410 2.737408 6 7 8 9 10 6 C 0.000000 7 C 1.429026 0.000000 8 C 5.241709 5.024739 0.000000 9 C 3.122736 2.462680 2.836573 0.000000 10 C 4.535790 4.530118 1.409515 2.444489 0.000000 11 C 5.043529 4.503723 1.405349 2.447482 2.427068 12 C 4.076918 3.281369 2.431088 1.407786 2.794266 13 C 3.446722 3.327292 2.435569 1.407566 1.399572 14 H 1.918099 2.490712 6.020485 4.310637 5.669904 15 H 6.752013 6.778842 1.931313 4.667474 2.516462 16 H 2.848078 2.121611 4.858231 2.155292 4.079592 17 H 3.448986 2.128019 4.835301 2.137340 4.546156 18 H 5.097331 5.305964 2.145201 3.393011 1.055497 19 H 5.882334 5.271102 2.138130 3.397551 3.385379 20 H 3.310679 3.437778 3.380122 2.143309 2.116737 21 H 4.393429 3.354969 3.376756 2.143120 3.850026 11 12 13 14 15 11 C 0.000000 12 C 1.400210 0.000000 13 C 2.798487 2.414506 0.000000 14 H 5.610141 4.763387 4.848628 0.000000 15 H 3.180726 4.356950 3.902126 7.487610 0.000000 16 H 4.575796 3.396449 2.695527 4.502951 6.539317 17 H 4.067883 2.690622 3.367216 4.506636 6.721257 18 H 3.387010 3.849649 2.127547 6.294162 2.383880 19 H 1.054951 2.131763 3.853394 6.207970 3.509349 20 H 3.852822 3.377736 1.054546 4.973480 4.589125 21 H 2.118096 1.055949 3.378095 4.821101 5.265104 16 17 18 19 20 16 H 0.000000 17 H 1.734929 0.000000 18 H 4.748891 5.453931 0.000000 19 H 5.486837 4.744291 4.265582 0.000000 20 H 2.508992 3.687322 2.422517 4.907751 0.000000 21 H 3.718376 2.519423 4.905431 2.429251 4.264545 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.792876 -1.020847 1.417975 2 8 0 -4.025797 -0.496665 0.741384 3 8 0 2.153651 -1.689318 -0.537182 4 8 0 2.732560 1.484327 0.422144 5 6 0 1.083226 0.951479 -1.167953 6 6 0 2.353149 -0.757569 0.241907 7 6 0 2.093932 0.593708 -0.144062 8 6 0 -2.855330 -0.168936 0.269688 9 6 0 -0.302057 0.580060 -0.713137 10 6 0 -2.106780 -1.058246 -0.527515 11 6 0 -2.325183 1.099182 0.562653 12 6 0 -1.062697 1.461961 0.077771 13 6 0 -0.853169 -0.678185 -1.020278 14 1 0 2.900796 -0.320979 2.027565 15 1 0 -4.367018 -1.339571 0.542420 16 1 0 1.328024 0.463145 -2.118289 17 1 0 1.123620 2.022956 -1.386725 18 1 0 -2.484634 -2.017484 -0.753709 19 1 0 -2.875844 1.777890 1.153457 20 1 0 -0.318157 -1.362935 -1.617729 21 1 0 -0.683651 2.416281 0.323994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5985566 0.4578437 0.4197129 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 757.4506355081 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -648.633620599 A.U. after 16 cycles Convg = 0.8670D-08 -V/T = 2.0080 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.059849701 RMS 0.013478680 Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00908 0.01312 0.01500 0.01833 0.01908 Eigenvalues --- 0.01939 0.01951 0.01972 0.01980 0.01985 Eigenvalues --- 0.01991 0.02275 0.02642 0.03080 0.03604 Eigenvalues --- 0.03987 0.05291 0.06702 0.10020 0.13286 Eigenvalues --- 0.15542 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.21868 0.22000 0.22957 0.23995 Eigenvalues --- 0.24661 0.24974 0.24997 0.25000 0.25000 Eigenvalues --- 0.25894 0.33576 0.34218 0.34425 0.37255 Eigenvalues --- 0.40211 0.40348 0.43521 0.43618 0.43745 Eigenvalues --- 0.43858 0.43951 0.44266 0.44494 0.44947 Eigenvalues --- 0.52413 0.74937 0.76788 0.79855 0.90071 Eigenvalues --- 0.93251 0.995391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.73375 -0.73375 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.08013879 RMS(Int)= 0.00468237 Iteration 2 RMS(Cart)= 0.00635963 RMS(Int)= 0.00039879 Iteration 3 RMS(Cart)= 0.00007291 RMS(Int)= 0.00039457 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.42431 0.05154 0.06294 -0.00685 0.05608 2.48040 R2 1.76572 0.04121 0.06012 -0.01152 0.04860 1.81432 R3 2.46383 0.04965 0.05391 0.00940 0.06331 2.52714 R4 1.75908 0.03910 0.05599 -0.00939 0.04660 1.80568 R5 2.32593 -0.01362 0.00888 -0.03203 -0.02315 2.30278 R6 2.33107 -0.00400 0.00904 -0.01810 -0.00906 2.32200 R7 2.80157 0.01691 0.02656 0.00977 0.03633 2.83790 R8 2.84328 0.01121 0.01713 0.00987 0.02700 2.87028 R9 2.07141 0.00149 0.00304 -0.00038 0.00267 2.07408 R10 2.06798 -0.00063 -0.00098 -0.00049 -0.00147 2.06651 R11 2.70047 0.05985 0.07903 0.02388 0.10291 2.80338 R12 2.66360 -0.00312 0.00109 -0.01186 -0.01075 2.65284 R13 2.65572 -0.00472 -0.00360 -0.00829 -0.01183 2.64389 R14 2.66033 -0.00546 -0.00778 -0.00312 -0.01091 2.64942 R15 2.65991 -0.00573 -0.00782 -0.00384 -0.01171 2.64820 R16 2.64481 -0.00592 -0.00757 -0.00459 -0.01220 2.63261 R17 1.99460 0.02429 0.03694 0.00881 0.04576 2.04036 R18 2.64601 -0.00633 -0.00790 -0.00542 -0.01328 2.63274 R19 1.99357 0.02300 0.03523 0.00803 0.04326 2.03683 R20 1.99545 0.02347 0.03565 0.00885 0.04450 2.03995 R21 1.99280 0.02334 0.03571 0.00813 0.04384 2.03664 A1 2.07596 -0.02479 -0.02156 -0.14001 -0.16157 1.91439 A2 2.07072 -0.02256 -0.02210 -0.11873 -0.14083 1.92989 A3 1.93836 0.00270 0.00428 -0.00299 0.00126 1.93961 A4 1.91666 0.00027 0.00142 -0.00467 -0.00321 1.91345 A5 1.92750 -0.00790 -0.01158 -0.04541 -0.05692 1.87058 A6 1.93662 -0.00267 -0.00449 -0.00223 -0.00684 1.92977 A7 1.91359 0.00357 0.00520 0.01682 0.02166 1.93524 A8 1.82827 0.00394 0.00495 0.04012 0.04481 1.87308 A9 2.07199 0.01830 0.03979 -0.00010 0.03754 2.10953 A10 2.09883 -0.01924 -0.02742 -0.03643 -0.06596 2.03287 A11 2.11234 0.00098 -0.01226 0.03725 0.02291 2.13525 A12 2.08946 0.01589 0.02149 0.03341 0.05481 2.14427 A13 2.05424 -0.00101 -0.00423 0.00537 0.00105 2.05529 A14 2.13933 -0.01487 -0.01724 -0.03839 -0.05572 2.08361 A15 2.12091 0.00750 0.01184 0.01131 0.02316 2.14408 A16 2.08295 -0.00675 -0.00691 -0.01990 -0.02678 2.05617 A17 2.07932 -0.00075 -0.00493 0.00859 0.00362 2.08294 A18 2.10906 -0.00314 -0.00415 -0.00685 -0.01093 2.09813 A19 2.11203 0.00333 0.00484 0.00612 0.01104 2.12307 A20 2.06125 -0.00019 -0.00068 0.00115 0.00027 2.06152 A21 2.09842 0.00074 0.00252 -0.00206 0.00033 2.09875 A22 2.09958 -0.00160 -0.00281 -0.00418 -0.00693 2.09265 A23 2.08517 0.00086 0.00029 0.00624 0.00661 2.09178 A24 2.09639 -0.00079 0.00032 -0.00588 -0.00560 2.09080 A25 2.09482 -0.00178 -0.00283 -0.00653 -0.00937 2.08545 A26 2.09195 0.00257 0.00252 0.01247 0.01497 2.10693 A27 2.11696 0.00151 0.00309 0.00104 0.00398 2.12094 A28 2.09810 -0.00193 -0.00314 -0.00508 -0.00825 2.08985 A29 2.06810 0.00042 0.00005 0.00418 0.00420 2.07230 A30 2.11370 -0.00050 -0.00028 -0.00190 -0.00243 2.11127 A31 2.10068 -0.00180 -0.00292 -0.00604 -0.00891 2.09177 A32 2.06868 0.00231 0.00321 0.00819 0.01146 2.08014 D1 -3.08343 -0.00569 -0.00825 -0.11622 -0.12482 3.07494 D2 0.05060 -0.00051 0.00014 -0.00744 -0.00695 0.04365 D3 0.00054 -0.00002 -0.00003 0.00017 0.00015 0.00069 D4 -3.13990 -0.00009 -0.00014 -0.00191 -0.00206 3.14122 D5 -2.00099 -0.00019 -0.00020 0.03467 0.03418 -1.96681 D6 1.12155 0.00032 0.00050 0.05929 0.05980 1.18135 D7 2.13357 0.00117 0.00161 0.04278 0.04422 2.17779 D8 -1.02707 0.00168 0.00230 0.06739 0.06984 -0.95724 D9 0.12588 0.00076 0.00142 0.02288 0.02429 0.15018 D10 -3.03476 0.00127 0.00211 0.04749 0.04991 -2.98485 D11 1.50499 -0.00194 -0.00320 -0.00622 -0.00951 1.49548 D12 -1.59177 -0.00207 -0.00326 -0.01741 -0.02075 -1.61252 D13 -2.64110 -0.00157 -0.00151 -0.01584 -0.01748 -2.65858 D14 0.54533 -0.00171 -0.00158 -0.02703 -0.02873 0.51660 D15 -0.62998 0.00380 0.00501 0.04160 0.04681 -0.58318 D16 2.55644 0.00366 0.00495 0.03040 0.03556 2.59201 D17 0.46305 -0.00409 -0.00608 -0.10233 -0.10839 0.35467 D18 -2.65985 -0.00477 -0.00705 -0.12678 -0.13331 -2.79316 D19 -2.68628 0.00128 0.00313 0.00882 0.01143 -2.67485 D20 0.47401 0.00061 0.00216 -0.01563 -0.01350 0.46051 D21 3.14114 0.00005 0.00005 0.00214 0.00219 -3.13985 D22 -0.00575 0.00007 0.00010 0.00321 0.00331 -0.00244 D23 -0.00159 0.00011 0.00016 0.00420 0.00441 0.00282 D24 3.13470 0.00014 0.00021 0.00527 0.00553 3.14023 D25 3.12825 0.00033 0.00048 0.01203 0.01248 3.14073 D26 -0.00716 0.00000 -0.00000 0.00024 0.00027 -0.00688 D27 -0.01223 0.00026 0.00036 0.01000 0.01034 -0.00189 D28 3.13555 -0.00007 -0.00013 -0.00180 -0.00187 3.13368 D29 -3.08454 -0.00099 -0.00129 -0.04133 -0.04253 -3.12707 D30 0.04924 -0.00041 -0.00043 -0.01956 -0.01999 0.02925 D31 0.01349 -0.00077 -0.00108 -0.03032 -0.03139 -0.01790 D32 -3.13591 -0.00018 -0.00022 -0.00855 -0.00885 3.13842 D33 3.07046 0.00121 0.00159 0.05537 0.05696 3.12742 D34 -0.05385 0.00074 0.00092 0.03745 0.03849 -0.01536 D35 -0.02749 0.00115 0.00162 0.04468 0.04623 0.01874 D36 3.13138 0.00069 0.00095 0.02676 0.02776 -3.12404 D37 0.02187 -0.00083 -0.00116 -0.03222 -0.03339 -0.01152 D38 -3.13669 -0.00041 -0.00056 -0.01476 -0.01524 3.13125 D39 -3.11446 -0.00085 -0.00120 -0.03325 -0.03447 3.13425 D40 0.01015 -0.00043 -0.00061 -0.01579 -0.01632 -0.00617 D41 0.00619 0.00009 0.00015 0.00337 0.00351 0.00970 D42 -3.12772 -0.00048 -0.00068 -0.01799 -0.01876 3.13670 D43 -3.14158 0.00040 0.00061 0.01508 0.01578 -3.12580 D44 0.00770 -0.00016 -0.00022 -0.00628 -0.00649 0.00120 Item Value Threshold Converged? Maximum Force 0.059850 0.002500 NO RMS Force 0.013479 0.001667 NO Maximum Displacement 0.403429 0.010000 NO RMS Displacement 0.082493 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 7.143775 0.000000 3 O 2.202043 6.590624 0.000000 4 O 2.672307 7.111791 3.401945 0.000000 5 C 3.722025 5.676233 2.933926 2.401546 0.000000 6 C 1.312570 6.537686 1.218578 2.325632 2.577220 7 C 2.379008 6.357343 2.370608 1.228752 1.501753 8 C 6.035278 1.337305 5.407165 5.860317 4.340057 9 C 4.190778 4.157958 3.396702 3.402555 1.518888 10 C 5.454198 2.407407 4.411371 5.587934 3.832150 11 C 5.792043 2.343419 5.482247 5.095512 3.824915 12 C 4.911761 3.618506 4.604274 3.830123 2.532962 13 C 4.513814 3.664562 3.270883 4.464005 2.550329 14 H 0.960096 7.288400 2.985151 2.190752 3.787094 15 H 7.418720 0.955523 6.694037 7.641495 6.107922 16 H 4.098931 6.171220 2.751906 3.128671 1.097557 17 H 4.475405 6.140177 3.944161 2.496259 1.093551 18 H 6.004338 2.673974 4.786055 6.464259 4.694699 19 H 6.547264 2.565237 6.460236 5.702342 4.685724 20 H 4.412167 4.538514 2.721753 4.674107 2.758057 21 H 5.122601 4.474879 5.115682 3.537004 2.727976 6 7 8 9 10 6 C 0.000000 7 C 1.483486 0.000000 8 C 5.324967 5.064562 0.000000 9 C 3.162303 2.491372 2.821435 0.000000 10 C 4.602481 4.580361 1.403824 2.431800 0.000000 11 C 5.122265 4.526764 1.399087 2.439048 2.419328 12 C 4.132231 3.290041 2.415663 1.402010 2.779314 13 C 3.475592 3.367428 2.425266 1.401367 1.393116 14 H 1.869139 2.336620 6.182751 4.306341 5.798055 15 H 6.798401 6.786121 1.897244 4.604545 2.451125 16 H 2.819977 2.137167 4.849232 2.164020 4.076393 17 H 3.456293 2.102635 4.836297 2.164932 4.559903 18 H 5.186811 5.390473 2.155840 3.406211 1.079712 19 H 5.993292 5.313621 2.145637 3.415632 3.394936 20 H 3.287546 3.469329 3.396016 2.151466 2.136939 21 H 4.445968 3.338426 3.386271 2.152318 3.858731 11 12 13 14 15 11 C 0.000000 12 C 1.393184 0.000000 13 C 2.791298 2.404429 0.000000 14 H 5.733315 4.802073 4.881266 0.000000 15 H 3.155185 4.310285 3.832622 7.673820 0.000000 16 H 4.572045 3.397216 2.704655 4.356849 6.472816 17 H 4.067446 2.698010 3.396486 4.349185 6.678484 18 H 3.398698 3.859017 2.145666 6.468457 2.305031 19 H 1.077845 2.153327 3.869126 6.371909 3.503662 20 H 3.868955 3.386227 1.077744 4.952564 4.538744 21 H 2.133611 1.079495 3.387097 4.821908 5.249808 16 17 18 19 20 16 H 0.000000 17 H 1.764965 0.000000 18 H 4.767142 5.494362 0.000000 19 H 5.507478 4.760782 4.288228 0.000000 20 H 2.512841 3.724618 2.456045 4.946774 0.000000 21 H 3.718155 2.501952 4.938442 2.462806 4.286304 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.985954 -0.899950 1.417638 2 8 0 -4.112165 -0.429677 0.762600 3 8 0 2.231338 -1.708907 -0.486341 4 8 0 2.708767 1.546426 0.378583 5 6 0 1.045481 0.873150 -1.217538 6 6 0 2.397539 -0.754882 0.253352 7 6 0 2.086823 0.634959 -0.162013 8 6 0 -2.894750 -0.166280 0.275868 9 6 0 -0.338609 0.500291 -0.715254 10 6 0 -2.138982 -1.110541 -0.436807 11 6 0 -2.366776 1.110837 0.494179 12 6 0 -1.101405 1.429513 0.006079 13 6 0 -0.874553 -0.778535 -0.918227 14 1 0 3.085999 -0.042831 1.838497 15 1 0 -4.370113 -1.325993 0.554983 16 1 0 1.296093 0.299306 -2.118941 17 1 0 1.091345 1.932975 -1.483093 18 1 0 -2.537190 -2.099191 -0.609374 19 1 0 -2.948088 1.839974 1.034720 20 1 0 -0.305231 -1.519786 -1.454838 21 1 0 -0.712580 2.421353 0.180369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6254196 0.4423334 0.4050099 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 751.5922758485 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -648.657825783 A.U. after 14 cycles Convg = 0.9461D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027014780 RMS 0.005501389 Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00908 0.01300 0.01497 0.01814 0.01912 Eigenvalues --- 0.01940 0.01953 0.01973 0.01980 0.01985 Eigenvalues --- 0.01992 0.02274 0.02544 0.03295 0.03604 Eigenvalues --- 0.03930 0.05411 0.06706 0.09990 0.13299 Eigenvalues --- 0.15722 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16416 0.21993 0.22065 0.22967 0.23473 Eigenvalues --- 0.24141 0.24987 0.24997 0.25000 0.25262 Eigenvalues --- 0.25747 0.33646 0.34219 0.34434 0.37143 Eigenvalues --- 0.40167 0.40292 0.43130 0.43523 0.43747 Eigenvalues --- 0.43861 0.43952 0.44016 0.44501 0.44909 Eigenvalues --- 0.48184 0.70457 0.76798 0.79879 0.89439 Eigenvalues --- 0.93474 0.994111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.47179 -0.47179 Cosine: 0.941 > 0.500 Length: 1.062 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.05552124 RMS(Int)= 0.00320330 Iteration 2 RMS(Cart)= 0.00355517 RMS(Int)= 0.00062918 Iteration 3 RMS(Cart)= 0.00002002 RMS(Int)= 0.00062901 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062901 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48040 0.02417 0.02646 0.02077 0.04723 2.52763 R2 1.81432 0.01741 0.02293 0.01497 0.03790 1.85222 R3 2.52714 0.02247 0.02987 0.02198 0.05185 2.57899 R4 1.80568 0.01413 0.02198 0.00977 0.03175 1.83743 R5 2.30278 -0.00604 -0.01092 -0.00735 -0.01827 2.28451 R6 2.32200 -0.00775 -0.00428 -0.01228 -0.01656 2.30545 R7 2.83790 0.00515 0.01714 0.00386 0.02101 2.85891 R8 2.87028 0.00160 0.01274 -0.00500 0.00774 2.87802 R9 2.07408 -0.00094 0.00126 -0.00580 -0.00454 2.06954 R10 2.06651 0.00007 -0.00069 0.00096 0.00027 2.06678 R11 2.80338 0.02701 0.04855 0.03700 0.08555 2.88893 R12 2.65284 -0.00154 -0.00507 -0.00409 -0.00916 2.64369 R13 2.64389 0.00125 -0.00558 0.00712 0.00156 2.64545 R14 2.64942 0.00010 -0.00515 0.00487 -0.00028 2.64913 R15 2.64820 -0.00094 -0.00553 0.00137 -0.00418 2.64402 R16 2.63261 -0.00024 -0.00576 0.00353 -0.00225 2.63036 R17 2.04036 0.00622 0.02159 0.00111 0.02270 2.06306 R18 2.63274 -0.00139 -0.00626 0.00020 -0.00605 2.62669 R19 2.03683 0.00530 0.02041 -0.00098 0.01943 2.05627 R20 2.03995 0.00569 0.02099 0.00002 0.02101 2.06096 R21 2.03664 0.00564 0.02068 -0.00010 0.02058 2.05722 A1 1.91439 -0.00418 -0.07623 0.00737 -0.06886 1.84553 A2 1.92989 -0.00166 -0.06644 0.02809 -0.03835 1.89154 A3 1.93961 -0.00134 0.00059 -0.01639 -0.01598 1.92363 A4 1.91345 -0.00032 -0.00151 -0.01292 -0.01457 1.89888 A5 1.87058 0.00000 -0.02685 0.02276 -0.00405 1.86653 A6 1.92977 0.00021 -0.00323 0.00121 -0.00239 1.92738 A7 1.93524 0.00034 0.01022 -0.00597 0.00396 1.93921 A8 1.87308 0.00119 0.02114 0.01273 0.03372 1.90680 A9 2.10953 0.01136 0.01771 0.04151 0.05581 2.16534 A10 2.03287 -0.00996 -0.03112 -0.02589 -0.06041 1.97245 A11 2.13525 -0.00119 0.01081 0.00259 0.01001 2.14526 A12 2.14427 0.00524 0.02586 0.00905 0.03481 2.17908 A13 2.05529 -0.00099 0.00049 -0.00319 -0.00280 2.05249 A14 2.08361 -0.00425 -0.02629 -0.00568 -0.03207 2.05154 A15 2.14408 0.00010 0.01093 -0.01034 0.00059 2.14467 A16 2.05617 -0.00017 -0.01264 0.00746 -0.00517 2.05100 A17 2.08294 0.00006 0.00171 0.00289 0.00458 2.08752 A18 2.09813 -0.00061 -0.00516 0.00050 -0.00466 2.09347 A19 2.12307 -0.00005 0.00521 -0.00525 -0.00004 2.12303 A20 2.06152 0.00066 0.00013 0.00495 0.00498 2.06650 A21 2.09875 0.00004 0.00015 -0.00190 -0.00180 2.09695 A22 2.09265 -0.00007 -0.00327 0.00308 -0.00017 2.09248 A23 2.09178 0.00003 0.00312 -0.00116 0.00198 2.09375 A24 2.09080 0.00003 -0.00264 0.00116 -0.00150 2.08930 A25 2.08545 -0.00093 -0.00442 -0.00445 -0.00888 2.07656 A26 2.10693 0.00090 0.00706 0.00335 0.01040 2.11732 A27 2.12094 -0.00057 0.00188 -0.00585 -0.00404 2.11690 A28 2.08985 -0.00029 -0.00389 0.00029 -0.00364 2.08621 A29 2.07230 0.00086 0.00198 0.00580 0.00775 2.08006 A30 2.11127 -0.00023 -0.00115 -0.00084 -0.00214 2.10913 A31 2.09177 -0.00047 -0.00420 -0.00029 -0.00453 2.08724 A32 2.08014 0.00070 0.00541 0.00116 0.00652 2.08666 D1 3.07494 -0.00122 -0.05889 0.03620 -0.02169 3.05325 D2 0.04365 -0.00317 -0.00328 -0.14456 -0.14883 -0.10518 D3 0.00069 0.00001 0.00007 0.00041 0.00047 0.00116 D4 3.14122 0.00001 -0.00097 0.00147 0.00050 -3.14146 D5 -1.96681 0.00055 0.01613 0.05257 0.06871 -1.89811 D6 1.18135 0.00029 0.02821 0.01946 0.04765 1.22899 D7 2.17779 0.00140 0.02086 0.07088 0.09163 2.26942 D8 -0.95724 0.00115 0.03295 0.03776 0.07057 -0.88666 D9 0.15018 0.00017 0.01146 0.05004 0.06164 0.21182 D10 -2.98485 -0.00009 0.02355 0.01692 0.04058 -2.94427 D11 1.49548 0.00026 -0.00448 0.02118 0.01661 1.51209 D12 -1.61252 0.00016 -0.00979 0.01410 0.00424 -1.60828 D13 -2.65858 -0.00092 -0.00825 -0.00562 -0.01394 -2.67253 D14 0.51660 -0.00102 -0.01355 -0.01270 -0.02631 0.49029 D15 -0.58318 0.00091 0.02208 0.00722 0.02943 -0.55375 D16 2.59201 0.00081 0.01678 0.00013 0.01706 2.60907 D17 0.35467 -0.00087 -0.05114 -0.02075 -0.07238 0.28228 D18 -2.79316 -0.00060 -0.06289 0.01073 -0.05273 -2.84589 D19 -2.67485 -0.00369 0.00539 -0.20703 -0.20107 -2.87592 D20 0.46051 -0.00343 -0.00637 -0.17555 -0.18142 0.27909 D21 -3.13985 -0.00006 0.00103 -0.00511 -0.00408 3.13925 D22 -0.00244 -0.00002 0.00156 -0.00248 -0.00093 -0.00336 D23 0.00282 -0.00006 0.00208 -0.00619 -0.00410 -0.00128 D24 3.14023 -0.00001 0.00261 -0.00355 -0.00095 3.13928 D25 3.14073 0.00003 0.00589 -0.00294 0.00293 -3.13952 D26 -0.00688 0.00011 0.00013 0.00844 0.00857 0.00168 D27 -0.00189 0.00003 0.00488 -0.00192 0.00296 0.00107 D28 3.13368 0.00011 -0.00088 0.00945 0.00859 -3.14091 D29 -3.12707 -0.00003 -0.02007 0.01331 -0.00674 -3.13382 D30 0.02925 -0.00015 -0.00943 -0.00644 -0.01586 0.01339 D31 -0.01790 0.00006 -0.01481 0.01995 0.00514 -0.01277 D32 3.13842 -0.00006 -0.00418 0.00021 -0.00398 3.13444 D33 3.12742 -0.00000 0.02687 -0.02115 0.00577 3.13318 D34 -0.01536 0.00027 0.01816 0.00763 0.02581 0.01046 D35 0.01874 -0.00008 0.02181 -0.02801 -0.00624 0.01250 D36 -3.12404 0.00019 0.01310 0.00077 0.01381 -3.11023 D37 -0.01152 0.00009 -0.01575 0.02162 0.00586 -0.00566 D38 3.13125 -0.00018 -0.00719 -0.00697 -0.01417 3.11708 D39 3.13425 0.00004 -0.01626 0.01898 0.00271 3.13696 D40 -0.00617 -0.00023 -0.00770 -0.00961 -0.01732 -0.02349 D41 0.00970 -0.00004 0.00165 -0.00527 -0.00360 0.00610 D42 3.13670 0.00007 -0.00885 0.01424 0.00539 -3.14109 D43 -3.12580 -0.00012 0.00744 -0.01676 -0.00930 -3.13510 D44 0.00120 -0.00000 -0.00306 0.00275 -0.00031 0.00089 Item Value Threshold Converged? Maximum Force 0.027015 0.002500 NO RMS Force 0.005501 0.001667 NO Maximum Displacement 0.254463 0.010000 NO RMS Displacement 0.056380 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 7.220187 0.000000 3 O 2.249889 6.500820 0.000000 4 O 2.641177 7.077683 3.447252 0.000000 5 C 3.747521 5.698094 2.921766 2.426232 0.000000 6 C 1.337562 6.577898 1.208910 2.356599 2.600946 7 C 2.392694 6.371804 2.409782 1.219989 1.512869 8 C 6.083189 1.364741 5.295284 5.806300 4.334685 9 C 4.226855 4.175704 3.326556 3.384127 1.522983 10 C 5.480904 2.427481 4.283791 5.541151 3.832301 11 C 5.858114 2.363774 5.402611 5.050548 3.821640 12 C 4.976703 3.638582 4.549387 3.802874 2.533036 13 C 4.530872 3.685229 3.151857 4.431957 2.552018 14 H 0.980152 7.427307 2.996054 2.034027 3.738667 15 H 7.461536 0.972326 6.562710 7.588010 6.108159 16 H 4.077247 6.188296 2.706788 3.159259 1.095154 17 H 4.498588 6.160919 3.946833 2.538429 1.093693 18 H 6.026020 2.691346 4.651459 6.425925 4.706558 19 H 6.633300 2.570571 6.400634 5.670220 4.697632 20 H 4.384945 4.570947 2.563713 4.639971 2.757967 21 H 5.192059 4.506768 5.087598 3.513543 2.725066 6 7 8 9 10 6 C 0.000000 7 C 1.528757 0.000000 8 C 5.338263 5.052524 0.000000 9 C 3.181552 2.490111 2.811889 0.000000 10 C 4.593229 4.570176 1.398978 2.427371 0.000000 11 C 5.161519 4.520703 1.399911 2.433370 2.419083 12 C 4.180170 3.290408 2.412561 1.401861 2.779913 13 C 3.460559 3.359783 2.418776 1.399156 1.391928 14 H 1.860407 2.252703 6.276603 4.323842 5.857039 15 H 6.799954 6.777685 1.909095 4.601377 2.443815 16 H 2.784730 2.134453 4.838910 2.164091 4.069820 17 H 3.486748 2.109357 4.831642 2.171492 4.563726 18 H 5.169835 5.389631 2.161303 3.414161 1.091723 19 H 6.054584 5.322409 2.149366 3.424649 3.399462 20 H 3.223577 3.450709 3.402302 2.155694 2.148846 21 H 4.507024 3.337209 3.397267 2.159127 3.870513 11 12 13 14 15 11 C 0.000000 12 C 1.389984 0.000000 13 C 2.789651 2.405986 0.000000 14 H 5.834779 4.872295 4.900232 0.000000 15 H 3.171333 4.319605 3.825627 7.784964 0.000000 16 H 4.567098 3.396917 2.698313 4.252355 6.463234 17 H 4.061009 2.693537 3.403092 4.285327 6.682999 18 H 3.409199 3.871634 2.155744 6.531218 2.285866 19 H 1.088129 2.165231 3.877683 6.502862 3.519071 20 H 3.878087 3.395375 1.088634 4.917554 4.539474 21 H 2.144675 1.090614 3.396558 4.883606 5.275192 16 17 18 19 20 16 H 0.000000 17 H 1.784762 0.000000 18 H 4.769956 5.511549 0.000000 19 H 5.518782 4.768688 4.299812 0.000000 20 H 2.501127 3.734937 2.474290 4.966073 0.000000 21 H 3.719343 2.486842 4.962234 2.487322 4.299883 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.058568 -0.883445 -1.388681 2 8 0 4.121448 -0.427865 -0.779650 3 8 0 -2.122930 -1.730666 0.473789 4 8 0 -2.665899 1.549193 -0.437944 5 6 0 -1.045701 0.875615 1.237721 6 6 0 -2.422573 -0.784296 -0.216183 7 6 0 -2.086183 0.658466 0.161145 8 6 0 2.879285 -0.165110 -0.279141 9 6 0 0.335279 0.497130 0.718952 10 6 0 2.116596 -1.120805 0.400632 11 6 0 2.366669 1.124261 -0.464877 12 6 0 1.106741 1.442331 0.028550 13 6 0 0.856322 -0.790036 0.890290 14 1 0 -3.237247 0.037397 -1.672974 15 1 0 4.343929 -1.352638 -0.577874 16 1 0 -1.307030 0.265973 2.109160 17 1 0 -1.087032 1.933496 1.512213 18 1 0 2.510931 -2.128360 0.546206 19 1 0 2.968299 1.859371 -0.995611 20 1 0 0.261516 -1.547604 1.397656 21 1 0 0.715615 2.449289 -0.121435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6174176 0.4443923 0.4049465 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 750.4117855951 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -648.663616807 A.U. after 16 cycles Convg = 0.6406D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008666713 RMS 0.001360096 Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.12D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00909 0.01178 0.01497 0.01799 0.01912 Eigenvalues --- 0.01940 0.01955 0.01973 0.01980 0.01985 Eigenvalues --- 0.01992 0.02267 0.02272 0.03604 0.03717 Eigenvalues --- 0.04018 0.05662 0.06813 0.09804 0.13129 Eigenvalues --- 0.15822 0.15998 0.16000 0.16000 0.16004 Eigenvalues --- 0.16846 0.22002 0.22140 0.22686 0.23024 Eigenvalues --- 0.24089 0.24996 0.24998 0.25141 0.25393 Eigenvalues --- 0.26220 0.33619 0.34219 0.34427 0.37028 Eigenvalues --- 0.40047 0.40230 0.42198 0.43541 0.43746 Eigenvalues --- 0.43859 0.43945 0.44034 0.44485 0.44633 Eigenvalues --- 0.46869 0.71788 0.76949 0.79869 0.89508 Eigenvalues --- 0.93533 0.993801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.705 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.06654 -0.06654 Cosine: 0.982 > 0.970 Length: 1.018 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.07584844 RMS(Int)= 0.00222182 Iteration 2 RMS(Cart)= 0.00423971 RMS(Int)= 0.00028270 Iteration 3 RMS(Cart)= 0.00001590 RMS(Int)= 0.00028255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52763 0.00102 0.00314 0.00748 0.01062 2.53825 R2 1.85222 0.00190 0.00252 0.00751 0.01003 1.86225 R3 2.57899 0.00105 0.00345 0.00842 0.01187 2.59086 R4 1.83743 -0.00196 0.00211 0.00130 0.00341 1.84084 R5 2.28451 -0.00023 -0.00122 -0.00309 -0.00431 2.28020 R6 2.30545 0.00081 -0.00110 -0.00163 -0.00273 2.30271 R7 2.85891 0.00010 0.00140 0.00290 0.00430 2.86321 R8 2.87802 0.00063 0.00051 0.00280 0.00332 2.88134 R9 2.06954 -0.00017 -0.00030 -0.00125 -0.00155 2.06799 R10 2.06678 -0.00019 0.00002 -0.00054 -0.00053 2.06625 R11 2.88893 0.00867 0.00569 0.02882 0.03451 2.92344 R12 2.64369 0.00027 -0.00061 -0.00078 -0.00139 2.64230 R13 2.64545 -0.00035 0.00010 -0.00066 -0.00055 2.64489 R14 2.64913 0.00102 -0.00002 0.00264 0.00262 2.65176 R15 2.64402 0.00049 -0.00028 0.00081 0.00054 2.64456 R16 2.63036 0.00122 -0.00015 0.00275 0.00260 2.63296 R17 2.06306 -0.00199 0.00151 -0.00209 -0.00058 2.06248 R18 2.62669 0.00064 -0.00040 0.00072 0.00031 2.62700 R19 2.05627 -0.00189 0.00129 -0.00233 -0.00104 2.05523 R20 2.06096 -0.00204 0.00140 -0.00248 -0.00108 2.05988 R21 2.05722 -0.00242 0.00137 -0.00344 -0.00207 2.05515 A1 1.84553 0.00178 -0.00458 0.00237 -0.00221 1.84332 A2 1.89154 0.00230 -0.00255 0.01034 0.00779 1.89933 A3 1.92363 0.00066 -0.00106 0.00183 0.00073 1.92436 A4 1.89888 -0.00004 -0.00097 0.00358 0.00258 1.90146 A5 1.86653 0.00033 -0.00027 0.00047 0.00017 1.86670 A6 1.92738 0.00054 -0.00016 0.00815 0.00797 1.93535 A7 1.93921 -0.00136 0.00026 -0.01477 -0.01452 1.92469 A8 1.90680 -0.00013 0.00224 0.00079 0.00306 1.90986 A9 2.16534 -0.00069 0.00371 0.00447 0.00660 2.17195 A10 1.97245 -0.00207 -0.00402 -0.01685 -0.02246 1.94999 A11 2.14526 0.00281 0.00067 0.01400 0.01306 2.15832 A12 2.17908 -0.00169 0.00232 -0.00263 -0.00032 2.17876 A13 2.05249 -0.00116 -0.00019 -0.00525 -0.00544 2.04704 A14 2.05154 0.00285 -0.00213 0.00785 0.00571 2.05724 A15 2.14467 -0.00030 0.00004 -0.00138 -0.00134 2.14333 A16 2.05100 -0.00015 -0.00034 -0.00114 -0.00148 2.04952 A17 2.08752 0.00045 0.00030 0.00252 0.00282 2.09034 A18 2.09347 -0.00070 -0.00031 -0.00367 -0.00400 2.08947 A19 2.12303 0.00095 -0.00000 0.00384 0.00382 2.12685 A20 2.06650 -0.00025 0.00033 -0.00000 0.00032 2.06682 A21 2.09695 -0.00009 -0.00012 -0.00076 -0.00088 2.09607 A22 2.09248 0.00031 -0.00001 0.00201 0.00200 2.09448 A23 2.09375 -0.00021 0.00013 -0.00125 -0.00112 2.09264 A24 2.08930 -0.00019 -0.00010 -0.00143 -0.00153 2.08777 A25 2.07656 0.00014 -0.00059 -0.00032 -0.00091 2.07566 A26 2.11732 0.00005 0.00069 0.00175 0.00244 2.11976 A27 2.11690 0.00023 -0.00027 0.00042 0.00015 2.11705 A28 2.08621 -0.00007 -0.00024 -0.00071 -0.00096 2.08526 A29 2.08006 -0.00016 0.00052 0.00029 0.00080 2.08086 A30 2.10913 -0.00015 -0.00014 -0.00072 -0.00086 2.10827 A31 2.08724 0.00021 -0.00030 0.00059 0.00028 2.08752 A32 2.08666 -0.00006 0.00043 0.00022 0.00064 2.08730 D1 3.05325 -0.00200 -0.00144 -0.06911 -0.07030 2.98295 D2 -0.10518 0.00168 -0.00990 0.03642 0.02627 -0.07891 D3 0.00116 0.00004 0.00003 0.00144 0.00147 0.00263 D4 -3.14146 0.00005 0.00003 0.00154 0.00157 -3.13989 D5 -1.89811 0.00167 0.00457 0.09925 0.10384 -1.79427 D6 1.22899 0.00169 0.00317 0.09666 0.09983 1.32883 D7 2.26942 0.00062 0.00610 0.08577 0.09187 2.36129 D8 -0.88666 0.00063 0.00470 0.08319 0.08787 -0.79880 D9 0.21182 0.00061 0.00410 0.08270 0.08681 0.29863 D10 -2.94427 0.00062 0.00270 0.08011 0.08280 -2.86146 D11 1.51209 -0.00041 0.00111 -0.02675 -0.02565 1.48644 D12 -1.60828 -0.00052 0.00028 -0.03645 -0.03616 -1.64444 D13 -2.67253 0.00031 -0.00093 -0.01586 -0.01677 -2.68930 D14 0.49029 0.00020 -0.00175 -0.02555 -0.02728 0.46301 D15 -0.55375 -0.00040 0.00196 -0.01925 -0.01731 -0.57106 D16 2.60907 -0.00051 0.00114 -0.02894 -0.02782 2.58125 D17 0.28228 -0.00305 -0.00482 -0.12215 -0.12702 0.15527 D18 -2.84589 -0.00305 -0.00351 -0.11977 -0.12336 -2.96924 D19 -2.87592 0.00055 -0.01338 -0.01811 -0.03141 -2.90733 D20 0.27909 0.00054 -0.01207 -0.01573 -0.02774 0.25135 D21 3.13925 0.00004 -0.00027 0.00132 0.00105 3.14031 D22 -0.00336 0.00004 -0.00006 0.00208 0.00202 -0.00135 D23 -0.00128 0.00003 -0.00027 0.00122 0.00095 -0.00034 D24 3.13928 0.00003 -0.00006 0.00198 0.00191 3.14120 D25 -3.13952 -0.00000 0.00020 0.00026 0.00045 -3.13907 D26 0.00168 -0.00006 0.00057 -0.00211 -0.00154 0.00014 D27 0.00107 0.00000 0.00020 0.00035 0.00055 0.00162 D28 -3.14091 -0.00006 0.00057 -0.00202 -0.00144 3.14083 D29 -3.13382 -0.00009 -0.00045 -0.00629 -0.00672 -3.14054 D30 0.01339 -0.00005 -0.00106 -0.00547 -0.00651 0.00689 D31 -0.01277 0.00002 0.00034 0.00314 0.00348 -0.00929 D32 3.13444 0.00007 -0.00026 0.00395 0.00369 3.13813 D33 3.13318 0.00011 0.00038 0.00797 0.00838 3.14156 D34 0.01046 -0.00005 0.00172 0.00238 0.00412 0.01457 D35 0.01250 0.00001 -0.00042 -0.00153 -0.00195 0.01055 D36 -3.11023 -0.00015 0.00092 -0.00712 -0.00621 -3.11644 D37 -0.00566 -0.00004 0.00039 -0.00062 -0.00023 -0.00588 D38 3.11708 0.00012 -0.00094 0.00497 0.00403 3.12111 D39 3.13696 -0.00004 0.00018 -0.00137 -0.00119 3.13577 D40 -0.02349 0.00012 -0.00115 0.00422 0.00306 -0.02043 D41 0.00610 -0.00003 -0.00024 -0.00257 -0.00280 0.00329 D42 -3.14109 -0.00008 0.00036 -0.00339 -0.00302 3.13907 D43 -3.13510 0.00003 -0.00062 -0.00014 -0.00076 -3.13586 D44 0.00089 -0.00002 -0.00002 -0.00096 -0.00098 -0.00008 Item Value Threshold Converged? Maximum Force 0.008667 0.002500 NO RMS Force 0.001360 0.001667 YES Maximum Displacement 0.323097 0.010000 NO RMS Displacement 0.076644 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 7.460284 0.000000 3 O 2.256865 6.711118 0.000000 4 O 2.614306 7.013026 3.463379 0.000000 5 C 3.770984 5.705068 2.957629 2.426865 0.000000 6 C 1.343183 6.714306 1.206632 2.367818 2.623064 7 C 2.394952 6.385804 2.432824 1.218544 1.515144 8 C 6.297479 1.371024 5.489413 5.741524 4.335457 9 C 4.343062 4.181049 3.449241 3.344150 1.524739 10 C 5.695886 2.431447 4.490601 5.507686 3.836899 11 C 6.036094 2.367805 5.564829 4.965842 3.822584 12 C 5.105880 3.642990 4.674480 3.721447 2.532831 13 C 4.700509 3.690976 3.332943 4.415237 2.556530 14 H 0.985461 7.615019 3.000723 1.982067 3.740503 15 H 7.720822 0.974132 6.791099 7.542441 6.123401 16 H 4.059991 6.202878 2.700198 3.182765 1.094333 17 H 4.503961 6.149105 3.965972 2.548658 1.093415 18 H 6.257448 2.694782 4.869555 6.404587 4.711233 19 H 6.808448 2.570913 6.556767 5.572155 4.698612 20 H 4.540982 4.575687 2.745631 4.655321 2.763771 21 H 5.276621 4.510974 5.174929 3.412253 2.721480 6 7 8 9 10 6 C 0.000000 7 C 1.547018 0.000000 8 C 5.462280 5.060371 0.000000 9 C 3.260556 2.494049 2.810945 0.000000 10 C 4.724521 4.593146 1.398243 2.428222 0.000000 11 C 5.264992 4.515621 1.399617 2.434832 2.420177 12 C 4.259379 3.278512 2.411377 1.403250 2.780907 13 C 3.573855 3.384515 2.418721 1.399442 1.393305 14 H 1.867577 2.236933 6.440476 4.403929 6.021346 15 H 6.950491 6.805775 1.921064 4.613896 2.455940 16 H 2.773764 2.137726 4.846906 2.170758 4.079876 17 H 3.500361 2.111256 4.814664 2.162386 4.550695 18 H 5.307725 5.419542 2.161612 3.414356 1.091417 19 H 6.153029 5.311606 2.148089 3.426560 3.399072 20 H 3.332688 3.489026 3.401508 2.155219 2.149570 21 H 4.557394 3.308840 3.396142 2.159312 3.870937 11 12 13 14 15 11 C 0.000000 12 C 1.390150 0.000000 13 C 2.791820 2.407654 0.000000 14 H 5.967530 4.962481 5.026131 0.000000 15 H 3.180158 4.330075 3.839175 7.990326 0.000000 16 H 4.576001 3.403947 2.706476 4.221026 6.485912 17 H 4.046665 2.681463 3.392945 4.269335 6.678462 18 H 3.410255 3.872321 2.156044 6.710725 2.297352 19 H 1.087580 2.166374 3.879272 6.633585 3.522402 20 H 3.879221 3.396191 1.087539 5.034808 4.552292 21 H 2.144845 1.090041 3.397158 4.933075 5.284788 16 17 18 19 20 16 H 0.000000 17 H 1.785800 0.000000 18 H 4.779147 5.498042 0.000000 19 H 5.527842 4.755774 4.299203 0.000000 20 H 2.507380 3.727749 2.474497 4.966632 0.000000 21 H 3.722711 2.476973 4.962353 2.489956 4.299645 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.262158 -0.711376 -1.357397 2 8 0 4.171197 -0.395359 -0.808577 3 8 0 -2.291007 -1.746038 0.397532 4 8 0 -2.535974 1.613531 -0.407627 5 6 0 -1.008890 0.769250 1.279049 6 6 0 -2.510096 -0.748562 -0.245120 7 6 0 -2.047725 0.664892 0.181055 8 6 0 2.921013 -0.167882 -0.293793 9 6 0 0.371837 0.420309 0.734384 10 6 0 2.161571 -1.167909 0.321250 11 6 0 2.406192 1.129259 -0.400163 12 6 0 1.143862 1.411382 0.109196 13 6 0 0.896967 -0.873585 0.826669 14 1 0 -3.378917 0.244472 -1.566815 15 1 0 4.402924 -1.331229 -0.669358 16 1 0 -1.287169 0.097021 2.096505 17 1 0 -1.025273 1.802519 1.636320 18 1 0 2.559093 -2.180821 0.405958 19 1 0 3.008857 1.896668 -0.880486 20 1 0 0.305439 -1.661987 1.286294 21 1 0 0.750192 2.424358 0.024974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6461294 0.4297518 0.3923743 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 746.1744959580 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -648.664419093 A.U. after 14 cycles Convg = 0.4543D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004129866 RMS 0.001149400 Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.94D-01 RLast= 3.12D-01 DXMaxT set to 9.36D-01 Eigenvalues --- 0.00884 0.00948 0.01507 0.01800 0.01912 Eigenvalues --- 0.01940 0.01953 0.01973 0.01980 0.01985 Eigenvalues --- 0.01992 0.02141 0.02271 0.03604 0.03898 Eigenvalues --- 0.04849 0.06424 0.06838 0.09785 0.13199 Eigenvalues --- 0.15857 0.15999 0.15999 0.16001 0.16003 Eigenvalues --- 0.16687 0.21992 0.22161 0.22983 0.23547 Eigenvalues --- 0.24314 0.24982 0.24997 0.25234 0.25809 Eigenvalues --- 0.27519 0.33781 0.34226 0.34425 0.37628 Eigenvalues --- 0.40168 0.40257 0.42194 0.43545 0.43742 Eigenvalues --- 0.43868 0.43977 0.44084 0.44401 0.44518 Eigenvalues --- 0.45576 0.72826 0.76605 0.79901 0.89663 Eigenvalues --- 0.93499 0.994211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.956 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.83580 0.16420 Cosine: 0.956 > 0.500 Length: 1.046 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01669728 RMS(Int)= 0.00022201 Iteration 2 RMS(Cart)= 0.00040530 RMS(Int)= 0.00001211 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53825 -0.00398 -0.00174 -0.00069 -0.00243 2.53582 R2 1.86225 -0.00205 -0.00165 0.00113 -0.00052 1.86173 R3 2.59086 -0.00413 -0.00195 -0.00111 -0.00306 2.58780 R4 1.84084 -0.00384 -0.00056 -0.00334 -0.00390 1.83694 R5 2.28020 0.00112 0.00071 0.00034 0.00105 2.28125 R6 2.30271 0.00171 0.00045 0.00159 0.00204 2.30475 R7 2.86321 -0.00270 -0.00071 -0.00431 -0.00502 2.85819 R8 2.88134 -0.00123 -0.00054 -0.00118 -0.00172 2.87961 R9 2.06799 -0.00012 0.00025 -0.00049 -0.00024 2.06775 R10 2.06625 0.00015 0.00009 0.00005 0.00014 2.06640 R11 2.92344 0.00136 -0.00567 0.01419 0.00853 2.93197 R12 2.64230 0.00022 0.00023 0.00043 0.00066 2.64296 R13 2.64489 -0.00009 0.00009 -0.00075 -0.00066 2.64424 R14 2.65176 -0.00006 -0.00043 0.00063 0.00020 2.65196 R15 2.64456 -0.00030 -0.00009 -0.00046 -0.00055 2.64401 R16 2.63296 0.00031 -0.00043 0.00151 0.00108 2.63404 R17 2.06248 -0.00190 0.00009 -0.00377 -0.00368 2.05880 R18 2.62700 0.00012 -0.00005 0.00038 0.00033 2.62733 R19 2.05523 -0.00157 0.00017 -0.00322 -0.00305 2.05218 R20 2.05988 -0.00176 0.00018 -0.00368 -0.00350 2.05638 R21 2.05515 -0.00112 0.00034 -0.00285 -0.00251 2.05264 A1 1.84332 0.00046 0.00036 0.00280 0.00316 1.84649 A2 1.89933 0.00016 -0.00128 0.00359 0.00231 1.90164 A3 1.92436 -0.00280 -0.00012 -0.00931 -0.00944 1.91492 A4 1.90146 0.00081 -0.00042 0.00144 0.00097 1.90243 A5 1.86670 0.00137 -0.00003 0.00900 0.00899 1.87569 A6 1.93535 0.00004 -0.00131 -0.00271 -0.00404 1.93131 A7 1.92469 0.00116 0.00238 0.00296 0.00537 1.93006 A8 1.90986 -0.00054 -0.00050 -0.00095 -0.00146 1.90840 A9 2.17195 -0.00110 -0.00108 -0.00129 -0.00236 2.16959 A10 1.94999 0.00241 0.00369 0.00129 0.00500 1.95499 A11 2.15832 -0.00110 -0.00214 0.00160 -0.00052 2.15780 A12 2.17876 0.00008 0.00005 -0.00054 -0.00050 2.17826 A13 2.04704 0.00113 0.00089 0.00146 0.00235 2.04939 A14 2.05724 -0.00121 -0.00094 -0.00082 -0.00177 2.05548 A15 2.14333 -0.00002 0.00022 0.00013 0.00035 2.14368 A16 2.04952 -0.00037 0.00024 -0.00223 -0.00199 2.04753 A17 2.09034 0.00039 -0.00046 0.00210 0.00163 2.09197 A18 2.08947 0.00109 0.00066 0.00189 0.00252 2.09198 A19 2.12685 -0.00155 -0.00063 -0.00319 -0.00384 2.12301 A20 2.06682 0.00046 -0.00005 0.00119 0.00111 2.06793 A21 2.09607 -0.00040 0.00014 -0.00144 -0.00129 2.09478 A22 2.09448 0.00027 -0.00033 0.00164 0.00131 2.09579 A23 2.09264 0.00013 0.00018 -0.00020 -0.00002 2.09262 A24 2.08777 -0.00011 0.00025 -0.00096 -0.00071 2.08706 A25 2.07566 0.00031 0.00015 0.00140 0.00155 2.07721 A26 2.11976 -0.00020 -0.00040 -0.00045 -0.00084 2.11892 A27 2.11705 -0.00026 -0.00003 -0.00047 -0.00050 2.11656 A28 2.08526 0.00020 0.00016 0.00041 0.00056 2.08582 A29 2.08086 0.00006 -0.00013 0.00005 -0.00008 2.08078 A30 2.10827 -0.00008 0.00014 -0.00051 -0.00037 2.10790 A31 2.08752 0.00013 -0.00005 0.00074 0.00069 2.08821 A32 2.08730 -0.00005 -0.00011 -0.00014 -0.00025 2.08705 D1 2.98295 0.00315 0.01154 0.04124 0.05275 3.03570 D2 -0.07891 0.00026 -0.00431 0.01930 0.01503 -0.06388 D3 0.00263 0.00001 -0.00024 0.00051 0.00027 0.00290 D4 -3.13989 0.00004 -0.00026 0.00183 0.00157 -3.13832 D5 -1.79427 -0.00043 -0.01705 0.04544 0.02840 -1.76587 D6 1.32883 -0.00031 -0.01639 0.05154 0.03515 1.36398 D7 2.36129 0.00076 -0.01509 0.05378 0.03870 2.39999 D8 -0.79880 0.00088 -0.01443 0.05988 0.04545 -0.75335 D9 0.29863 0.00022 -0.01425 0.04917 0.03490 0.33353 D10 -2.86146 0.00034 -0.01360 0.05527 0.04166 -2.81981 D11 1.48644 0.00042 0.00421 -0.00616 -0.00197 1.48447 D12 -1.64444 0.00072 0.00594 0.00633 0.01225 -1.63219 D13 -2.68930 -0.00038 0.00275 -0.01232 -0.00954 -2.69884 D14 0.46301 -0.00009 0.00448 0.00018 0.00467 0.46768 D15 -0.57106 -0.00026 0.00284 -0.01334 -0.01049 -0.58155 D16 2.58125 0.00003 0.00457 -0.00084 0.00373 2.58497 D17 0.15527 0.00079 0.02086 -0.03409 -0.01321 0.14206 D18 -2.96924 0.00069 0.02026 -0.03970 -0.01943 -2.98867 D19 -2.90733 -0.00206 0.00516 -0.05567 -0.05053 -2.95786 D20 0.25135 -0.00217 0.00456 -0.06128 -0.05675 0.19460 D21 3.14031 -0.00001 -0.00017 0.00043 0.00026 3.14056 D22 -0.00135 -0.00003 -0.00033 -0.00059 -0.00092 -0.00227 D23 -0.00034 -0.00004 -0.00016 -0.00092 -0.00107 -0.00141 D24 3.14120 -0.00006 -0.00031 -0.00193 -0.00225 3.13895 D25 -3.13907 -0.00000 -0.00007 0.00027 0.00019 -3.13888 D26 0.00014 -0.00000 0.00025 -0.00108 -0.00083 -0.00068 D27 0.00162 0.00002 -0.00009 0.00154 0.00145 0.00306 D28 3.14083 0.00002 0.00024 0.00019 0.00043 3.14127 D29 -3.14054 0.00011 0.00110 0.00279 0.00391 -3.13662 D30 0.00689 0.00014 0.00107 0.00567 0.00676 0.01364 D31 -0.00929 -0.00018 -0.00057 -0.00931 -0.00989 -0.01918 D32 3.13813 -0.00016 -0.00061 -0.00642 -0.00704 3.13109 D33 3.14156 -0.00012 -0.00138 -0.00243 -0.00379 3.13777 D34 0.01457 -0.00017 -0.00068 -0.00898 -0.00964 0.00493 D35 0.01055 0.00017 0.00032 0.00990 0.01022 0.02077 D36 -3.11644 0.00011 0.00102 0.00336 0.00438 -3.11206 D37 -0.00588 -0.00006 0.00004 -0.00493 -0.00488 -0.01077 D38 3.12111 0.00000 -0.00066 0.00162 0.00097 3.12207 D39 3.13577 -0.00004 0.00020 -0.00391 -0.00371 3.13206 D40 -0.02043 0.00002 -0.00050 0.00264 0.00214 -0.01829 D41 0.00329 0.00009 0.00046 0.00366 0.00413 0.00742 D42 3.13907 0.00006 0.00050 0.00079 0.00129 3.14036 D43 -3.13586 0.00008 0.00013 0.00504 0.00517 -3.13070 D44 -0.00008 0.00006 0.00016 0.00217 0.00233 0.00225 Item Value Threshold Converged? Maximum Force 0.004130 0.002500 NO RMS Force 0.001149 0.001667 YES Maximum Displacement 0.070113 0.010000 NO RMS Displacement 0.016542 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 7.468138 0.000000 3 O 2.254797 6.700907 0.000000 4 O 2.626316 6.967876 3.472812 0.000000 5 C 3.773975 5.701169 2.952384 2.425062 0.000000 6 C 1.341898 6.720919 1.207187 2.374373 2.623283 7 C 2.401801 6.364593 2.437071 1.219623 1.512489 8 C 6.305681 1.369407 5.480325 5.700710 4.333184 9 C 4.354007 4.177981 3.446437 3.321264 1.523827 10 C 5.691469 2.430573 4.474421 5.470453 3.834401 11 C 6.055874 2.364700 5.563341 4.928864 3.823011 12 C 5.126371 3.640099 4.675327 3.690723 2.533966 13 C 4.691552 3.689761 3.314566 4.383806 2.552748 14 H 0.985185 7.601181 3.003228 1.998577 3.748252 15 H 7.723398 0.972067 6.779502 7.497836 6.120579 16 H 4.045287 6.195033 2.678329 3.190593 1.094207 17 H 4.512555 6.153759 3.959836 2.559817 1.093489 18 H 6.243201 2.694988 4.847000 6.364753 4.706394 19 H 6.833521 2.568322 6.556745 5.534269 4.697971 20 H 4.518497 4.573834 2.717357 4.629003 2.758510 21 H 5.304436 4.506420 5.179786 3.388729 2.723985 6 7 8 9 10 6 C 0.000000 7 C 1.551531 0.000000 8 C 5.469514 5.041196 0.000000 9 C 3.270062 2.482903 2.809552 0.000000 10 C 4.723386 4.572548 1.398593 2.428208 0.000000 11 C 5.279805 4.501754 1.399269 2.434734 2.421324 12 C 4.274567 3.267729 2.410730 1.403355 2.781944 13 C 3.568177 3.363991 2.418617 1.399152 1.393877 14 H 1.868428 2.247054 6.429889 4.407217 6.002171 15 H 6.954752 6.784433 1.919636 4.612373 2.456661 16 H 2.756758 2.136024 4.840727 2.166951 4.072366 17 H 3.501682 2.115729 4.820676 2.165512 4.554668 18 H 5.299615 5.395718 2.161116 3.412515 1.089471 19 H 6.170104 5.298412 2.147413 3.424708 3.399053 20 H 3.315940 3.468416 3.400309 2.154284 2.148832 21 H 4.576060 3.304272 3.393842 2.158227 3.870124 11 12 13 14 15 11 C 0.000000 12 C 1.390325 0.000000 13 C 2.792698 2.408289 0.000000 14 H 5.969873 4.970886 5.008135 0.000000 15 H 3.176947 4.327804 3.840097 7.971256 0.000000 16 H 4.574019 3.403802 2.698042 4.219347 6.479007 17 H 4.056461 2.691385 3.393951 4.287992 6.683186 18 H 3.409702 3.871412 2.154935 6.682069 2.300808 19 H 1.085968 2.164681 3.878551 6.640121 3.518386 20 H 3.878777 3.395616 1.086211 5.008996 4.553344 21 H 2.143425 1.088190 3.396008 4.952623 5.280378 16 17 18 19 20 16 H 0.000000 17 H 1.784832 0.000000 18 H 4.768906 5.498948 0.000000 19 H 5.525172 4.765256 4.297959 0.000000 20 H 2.496494 3.724444 2.473170 4.964592 0.000000 21 H 3.725343 2.489988 4.959594 2.487520 4.297503 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.279450 -0.711366 -1.342572 2 8 0 4.163264 -0.405349 -0.808312 3 8 0 -2.290678 -1.739426 0.403719 4 8 0 -2.492034 1.624334 -0.435922 5 6 0 -1.008720 0.770811 1.282276 6 6 0 -2.524604 -0.741171 -0.233514 7 6 0 -2.032112 0.672873 0.172907 8 6 0 2.915242 -0.175451 -0.293666 9 6 0 0.372146 0.422554 0.740083 10 6 0 2.147258 -1.177159 0.308699 11 6 0 2.411395 1.126504 -0.388566 12 6 0 1.150227 1.413232 0.121575 13 6 0 0.883427 -0.877701 0.814613 14 1 0 -3.371096 0.240604 -1.579096 15 1 0 4.389673 -1.342073 -0.681030 16 1 0 -1.290634 0.086782 2.088451 17 1 0 -1.027086 1.798272 1.656048 18 1 0 2.535042 -2.192618 0.382285 19 1 0 3.019487 1.893676 -0.858671 20 1 0 0.285636 -1.665109 1.264600 21 1 0 0.764610 2.427970 0.045661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6445660 0.4313572 0.3933052 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 746.6020412371 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -648.664887663 A.U. after 12 cycles Convg = 0.9232D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003660922 RMS 0.000668717 Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.39D-01 DXMaxT set to 9.36D-01 Eigenvalues --- 0.00514 0.00914 0.01506 0.01864 0.01927 Eigenvalues --- 0.01939 0.01969 0.01978 0.01982 0.01990 Eigenvalues --- 0.02007 0.02050 0.02271 0.03595 0.03608 Eigenvalues --- 0.04781 0.06251 0.06850 0.09698 0.13117 Eigenvalues --- 0.15796 0.15997 0.16000 0.16002 0.16008 Eigenvalues --- 0.16619 0.21812 0.22015 0.22956 0.23386 Eigenvalues --- 0.24334 0.24909 0.25142 0.25244 0.26254 Eigenvalues --- 0.26714 0.33804 0.34226 0.34435 0.36676 Eigenvalues --- 0.40144 0.40278 0.42909 0.43564 0.43753 Eigenvalues --- 0.43865 0.43959 0.44051 0.44496 0.44792 Eigenvalues --- 0.48351 0.68042 0.76814 0.79921 0.89315 Eigenvalues --- 0.93853 1.001931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.922 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.88686 -0.88686 Cosine: 0.922 > 0.500 Length: 1.085 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03474842 RMS(Int)= 0.00115557 Iteration 2 RMS(Cart)= 0.00144174 RMS(Int)= 0.00006921 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00006921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006921 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53582 -0.00366 -0.00215 -0.00443 -0.00659 2.52923 R2 1.86173 -0.00188 -0.00046 -0.00156 -0.00203 1.85970 R3 2.58780 -0.00278 -0.00271 -0.00298 -0.00569 2.58211 R4 1.83694 -0.00194 -0.00346 -0.00265 -0.00611 1.83083 R5 2.28125 0.00015 0.00093 -0.00038 0.00055 2.28180 R6 2.30475 -0.00020 0.00181 -0.00110 0.00071 2.30546 R7 2.85819 -0.00154 -0.00445 -0.00475 -0.00920 2.84899 R8 2.87961 -0.00015 -0.00153 0.00153 0.00000 2.87962 R9 2.06775 -0.00012 -0.00021 -0.00078 -0.00099 2.06676 R10 2.06640 0.00002 0.00013 -0.00018 -0.00005 2.06634 R11 2.93197 -0.00109 0.00756 0.00362 0.01118 2.94315 R12 2.64296 -0.00008 0.00059 -0.00055 0.00003 2.64299 R13 2.64424 0.00030 -0.00058 0.00127 0.00068 2.64492 R14 2.65196 -0.00022 0.00018 -0.00054 -0.00036 2.65160 R15 2.64401 0.00004 -0.00049 0.00036 -0.00012 2.64390 R16 2.63404 0.00000 0.00096 0.00030 0.00126 2.63531 R17 2.05880 -0.00065 -0.00326 -0.00130 -0.00456 2.05424 R18 2.62733 0.00006 0.00029 0.00023 0.00052 2.62785 R19 2.05218 -0.00050 -0.00270 -0.00095 -0.00365 2.04853 R20 2.05638 -0.00054 -0.00310 -0.00104 -0.00414 2.05224 R21 2.05264 -0.00027 -0.00222 -0.00044 -0.00267 2.04997 A1 1.84649 0.00001 0.00281 -0.00071 0.00209 1.84858 A2 1.90164 0.00000 0.00205 0.00139 0.00343 1.90507 A3 1.91492 -0.00130 -0.00837 -0.00823 -0.01663 1.89829 A4 1.90243 0.00046 0.00086 0.00264 0.00335 1.90578 A5 1.87569 0.00049 0.00797 0.00338 0.01138 1.88707 A6 1.93131 -0.00001 -0.00359 -0.00232 -0.00597 1.92534 A7 1.93006 0.00055 0.00476 0.00260 0.00744 1.93750 A8 1.90840 -0.00017 -0.00130 0.00213 0.00080 1.90919 A9 2.16959 0.00001 -0.00209 0.00449 0.00214 2.17172 A10 1.95499 0.00027 0.00443 -0.00635 -0.00218 1.95281 A11 2.15780 -0.00025 -0.00046 0.00139 0.00066 2.15846 A12 2.17826 0.00082 -0.00044 0.00664 0.00598 2.18424 A13 2.04939 -0.00015 0.00208 -0.00435 -0.00248 2.04692 A14 2.05548 -0.00067 -0.00157 -0.00273 -0.00451 2.05097 A15 2.14368 -0.00013 0.00031 -0.00085 -0.00054 2.14315 A16 2.04753 0.00014 -0.00176 0.00103 -0.00073 2.04680 A17 2.09197 -0.00001 0.00145 -0.00018 0.00126 2.09324 A18 2.09198 0.00062 0.00223 0.00265 0.00483 2.09681 A19 2.12301 -0.00080 -0.00340 -0.00344 -0.00690 2.11611 A20 2.06793 0.00018 0.00098 0.00077 0.00172 2.06965 A21 2.09478 -0.00012 -0.00115 -0.00056 -0.00171 2.09307 A22 2.09579 0.00003 0.00116 0.00005 0.00121 2.09700 A23 2.09262 0.00009 -0.00002 0.00051 0.00049 2.09311 A24 2.08706 0.00010 -0.00063 0.00094 0.00031 2.08736 A25 2.07721 0.00004 0.00137 -0.00014 0.00124 2.07845 A26 2.11892 -0.00014 -0.00075 -0.00079 -0.00154 2.11738 A27 2.11656 -0.00021 -0.00044 -0.00126 -0.00170 2.11486 A28 2.08582 0.00009 0.00050 0.00009 0.00059 2.08641 A29 2.08078 0.00012 -0.00007 0.00122 0.00114 2.08191 A30 2.10790 0.00006 -0.00033 0.00043 0.00010 2.10800 A31 2.08821 0.00000 0.00061 -0.00012 0.00048 2.08869 A32 2.08705 -0.00007 -0.00023 -0.00037 -0.00060 2.08644 D1 3.03570 0.00134 0.04678 0.02671 0.07349 3.10918 D2 -0.06388 0.00063 0.01333 0.03866 0.05199 -0.01190 D3 0.00290 0.00002 0.00024 0.00187 0.00211 0.00502 D4 -3.13832 0.00001 0.00139 0.00016 0.00155 -3.13677 D5 -1.76587 0.00018 0.02519 0.07511 0.10036 -1.66551 D6 1.36398 -0.00020 0.03118 0.03002 0.06119 1.42517 D7 2.39999 0.00071 0.03432 0.08141 0.11579 2.51578 D8 -0.75335 0.00033 0.04031 0.03632 0.07661 -0.67673 D9 0.33353 0.00040 0.03095 0.07554 0.10649 0.44002 D10 -2.81981 0.00001 0.03694 0.03046 0.06732 -2.75249 D11 1.48447 0.00014 -0.00174 0.00067 -0.00113 1.48334 D12 -1.63219 0.00021 0.01086 0.00148 0.01226 -1.61993 D13 -2.69884 -0.00014 -0.00846 -0.00284 -0.01123 -2.71007 D14 0.46768 -0.00007 0.00414 -0.00203 0.00217 0.46985 D15 -0.58155 0.00001 -0.00930 0.00003 -0.00926 -0.59081 D16 2.58497 0.00007 0.00331 0.00084 0.00414 2.58911 D17 0.14206 -0.00038 -0.01171 -0.08028 -0.09192 0.05014 D18 -2.98867 -0.00003 -0.01723 -0.03865 -0.05594 -3.04462 D19 -2.95786 -0.00109 -0.04481 -0.06852 -0.11327 -3.07112 D20 0.19460 -0.00075 -0.05033 -0.02689 -0.07729 0.11731 D21 3.14056 -0.00003 0.00023 -0.00234 -0.00212 3.13844 D22 -0.00227 -0.00004 -0.00081 -0.00289 -0.00370 -0.00597 D23 -0.00141 -0.00001 -0.00095 -0.00058 -0.00154 -0.00295 D24 3.13895 -0.00002 -0.00199 -0.00114 -0.00312 3.13583 D25 -3.13888 -0.00000 0.00017 -0.00012 0.00004 -3.13884 D26 -0.00068 0.00004 -0.00073 0.00303 0.00230 0.00162 D27 0.00306 -0.00002 0.00128 -0.00178 -0.00051 0.00256 D28 3.14127 0.00002 0.00038 0.00136 0.00175 -3.14017 D29 -3.13662 0.00011 0.00347 0.00730 0.01084 -3.12578 D30 0.01364 0.00005 0.00599 0.00099 0.00704 0.02069 D31 -0.01918 0.00004 -0.00877 0.00645 -0.00233 -0.02151 D32 3.13109 -0.00003 -0.00624 0.00014 -0.00613 3.12496 D33 3.13777 -0.00012 -0.00336 -0.00958 -0.01289 3.12488 D34 0.00493 -0.00004 -0.00855 -0.00166 -0.01016 -0.00523 D35 0.02077 -0.00007 0.00907 -0.00881 0.00026 0.02103 D36 -3.11206 0.00002 0.00388 -0.00088 0.00299 -3.10908 D37 -0.01077 0.00006 -0.00433 0.00600 0.00168 -0.00909 D38 3.12207 -0.00002 0.00086 -0.00192 -0.00104 3.12103 D39 3.13206 0.00007 -0.00329 0.00655 0.00326 3.13531 D40 -0.01829 -0.00001 0.00190 -0.00137 0.00054 -0.01775 D41 0.00742 0.00001 0.00366 -0.00121 0.00246 0.00988 D42 3.14036 0.00007 0.00115 0.00507 0.00624 -3.13658 D43 -3.13070 -0.00003 0.00458 -0.00444 0.00014 -3.13056 D44 0.00225 0.00003 0.00207 0.00185 0.00393 0.00617 Item Value Threshold Converged? Maximum Force 0.003661 0.002500 NO RMS Force 0.000669 0.001667 YES Maximum Displacement 0.195932 0.010000 NO RMS Displacement 0.034561 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 7.496595 0.000000 3 O 2.253188 6.701176 0.000000 4 O 2.620945 6.850389 3.481603 0.000000 5 C 3.770137 5.696902 2.945269 2.424672 0.000000 6 C 1.338411 6.730204 1.207477 2.378188 2.620656 7 C 2.402319 6.327742 2.443135 1.219997 1.507622 8 C 6.334149 1.366396 5.483386 5.594445 4.331838 9 C 4.376301 4.173628 3.454135 3.261877 1.523827 10 C 5.702721 2.427599 4.468346 5.376166 3.831748 11 C 6.098208 2.361926 5.575692 4.829912 3.824757 12 C 5.167049 3.637597 4.690420 3.611820 2.537329 13 C 4.696105 3.686481 3.307220 4.311096 2.547774 14 H 0.984113 7.577155 3.003386 1.990280 3.742790 15 H 7.744205 0.968834 6.776846 7.380438 6.116670 16 H 4.012913 6.184202 2.642454 3.214742 1.093684 17 H 4.508997 6.164002 3.947841 2.588828 1.093463 18 H 6.241037 2.692746 4.831327 6.266594 4.700454 19 H 6.882068 2.566680 6.570408 5.431824 4.698871 20 H 4.501479 4.569671 2.694457 4.572385 2.750215 21 H 5.350124 4.502712 5.197368 3.326337 2.729440 6 7 8 9 10 6 C 0.000000 7 C 1.557448 0.000000 8 C 5.481448 5.008758 0.000000 9 C 3.285534 2.464338 2.808244 0.000000 10 C 4.723984 4.538558 1.398611 2.428803 0.000000 11 C 5.303227 4.477616 1.399630 2.433643 2.422537 12 C 4.300730 3.251102 2.411493 1.403166 2.784348 13 C 3.566195 3.333712 2.418018 1.399090 1.394544 14 H 1.866071 2.245034 6.410763 4.403153 5.971989 15 H 6.959174 6.745988 1.916849 4.609610 2.455614 16 H 2.727782 2.133824 4.832957 2.162252 4.061619 17 H 3.497820 2.119920 4.832721 2.170839 4.562430 18 H 5.289167 5.356591 2.159870 3.410976 1.087058 19 H 6.196006 5.274992 2.146917 3.421525 3.398666 20 H 3.297148 3.438273 3.398439 2.153358 2.147896 21 H 4.606159 3.297230 3.392937 2.156610 3.870326 11 12 13 14 15 11 C 0.000000 12 C 1.390599 0.000000 13 C 2.792698 2.409303 0.000000 14 H 5.968274 4.977835 4.981825 0.000000 15 H 3.173447 4.325588 3.839291 7.939230 0.000000 16 H 4.571305 3.404021 2.684708 4.200291 6.468368 17 H 4.072230 2.706201 3.395492 4.291963 6.692604 18 H 3.408887 3.871397 2.153839 6.638712 2.302463 19 H 1.084037 2.162397 3.876631 6.643386 3.514265 20 H 3.877343 3.395109 1.084799 4.971404 4.552535 21 H 2.142563 1.085998 3.394835 4.972436 5.276147 16 17 18 19 20 16 H 0.000000 17 H 1.784888 0.000000 18 H 4.754548 5.502889 0.000000 19 H 5.522493 4.781622 4.296068 0.000000 20 H 2.478154 3.718958 2.471831 4.961236 0.000000 21 H 3.729985 2.508806 4.957371 2.485359 4.294940 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.328534 -0.670636 -1.310340 2 8 0 4.147613 -0.418534 -0.817784 3 8 0 -2.310560 -1.729782 0.398108 4 8 0 -2.380294 1.633788 -0.498044 5 6 0 -1.009860 0.754554 1.298589 6 6 0 -2.549396 -0.722419 -0.223324 7 6 0 -2.004957 0.683242 0.168271 8 6 0 2.905430 -0.187933 -0.297359 9 6 0 0.373140 0.415105 0.756248 10 6 0 2.124235 -1.197467 0.274206 11 6 0 2.420410 1.123820 -0.352367 12 6 0 1.163071 1.413491 0.166241 13 6 0 0.865108 -0.894168 0.791278 14 1 0 -3.359461 0.276623 -1.575333 15 1 0 4.362648 -1.358397 -0.722613 16 1 0 -1.297938 0.042053 2.076727 17 1 0 -1.032440 1.768170 1.708142 18 1 0 2.495251 -2.218478 0.313931 19 1 0 3.036847 1.895276 -0.799579 20 1 0 0.256429 -1.685395 1.215845 21 1 0 0.789776 2.432109 0.116658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6482300 0.4336116 0.3951066 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 747.6379438126 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -648.665201780 A.U. after 13 cycles Convg = 0.4673D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002745861 RMS 0.000440297 Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.95D-01 RLast= 2.99D-01 DXMaxT set to 9.36D-01 Eigenvalues --- 0.00453 0.00914 0.01529 0.01903 0.01938 Eigenvalues --- 0.01945 0.01970 0.01979 0.01985 0.01990 Eigenvalues --- 0.02017 0.02179 0.02273 0.03481 0.03604 Eigenvalues --- 0.04707 0.06481 0.06897 0.09544 0.13046 Eigenvalues --- 0.15788 0.15999 0.16001 0.16002 0.16013 Eigenvalues --- 0.16623 0.21988 0.22025 0.22881 0.23195 Eigenvalues --- 0.24313 0.24933 0.25148 0.25230 0.26173 Eigenvalues --- 0.26970 0.33875 0.34223 0.34434 0.36992 Eigenvalues --- 0.40110 0.40267 0.42680 0.43565 0.43754 Eigenvalues --- 0.43870 0.43990 0.44041 0.44489 0.44783 Eigenvalues --- 0.50518 0.68209 0.77305 0.80022 0.89186 Eigenvalues --- 0.93996 1.001781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.834 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.97806 0.02194 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01566483 RMS(Int)= 0.00012794 Iteration 2 RMS(Cart)= 0.00016391 RMS(Int)= 0.00001156 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001156 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52923 -0.00169 0.00014 -0.00320 -0.00306 2.52617 R2 1.85970 -0.00066 0.00004 -0.00158 -0.00154 1.85817 R3 2.58211 -0.00050 0.00012 -0.00204 -0.00191 2.58020 R4 1.83083 0.00107 0.00013 0.00017 0.00030 1.83114 R5 2.28180 -0.00003 -0.00001 0.00038 0.00036 2.28217 R6 2.30546 -0.00070 -0.00002 -0.00042 -0.00044 2.30502 R7 2.84899 0.00074 0.00020 0.00044 0.00065 2.84964 R8 2.87962 0.00059 -0.00000 0.00144 0.00144 2.88105 R9 2.06676 -0.00011 0.00002 -0.00041 -0.00039 2.06638 R10 2.06634 0.00009 0.00000 0.00028 0.00028 2.06663 R11 2.94315 -0.00275 -0.00025 -0.00475 -0.00499 2.93816 R12 2.64299 0.00001 -0.00000 0.00019 0.00019 2.64318 R13 2.64492 0.00019 -0.00001 0.00059 0.00057 2.64549 R14 2.65160 -0.00018 0.00001 -0.00043 -0.00042 2.65118 R15 2.64390 0.00011 0.00000 0.00024 0.00025 2.64414 R16 2.63531 -0.00040 -0.00003 -0.00068 -0.00071 2.63459 R17 2.05424 0.00094 0.00010 0.00120 0.00130 2.05555 R18 2.62785 -0.00020 -0.00001 -0.00030 -0.00031 2.62754 R19 2.04853 0.00082 0.00008 0.00109 0.00117 2.04971 R20 2.05224 0.00085 0.00009 0.00109 0.00118 2.05342 R21 2.04997 0.00068 0.00006 0.00094 0.00100 2.05098 A1 1.84858 -0.00036 -0.00005 -0.00070 -0.00075 1.84784 A2 1.90507 -0.00025 -0.00008 -0.00028 -0.00036 1.90471 A3 1.89829 0.00025 0.00036 -0.00124 -0.00087 1.89742 A4 1.90578 0.00008 -0.00007 0.00298 0.00291 1.90869 A5 1.88707 -0.00017 -0.00025 -0.00065 -0.00090 1.88617 A6 1.92534 0.00009 0.00013 0.00132 0.00145 1.92679 A7 1.93750 -0.00034 -0.00016 -0.00277 -0.00294 1.93456 A8 1.90919 0.00009 -0.00002 0.00040 0.00038 1.90957 A9 2.17172 -0.00017 -0.00005 -0.00068 -0.00073 2.17099 A10 1.95281 0.00017 0.00005 0.00140 0.00144 1.95425 A11 2.15846 0.00000 -0.00001 -0.00060 -0.00062 2.15784 A12 2.18424 -0.00028 -0.00013 -0.00046 -0.00066 2.18359 A13 2.04692 -0.00004 0.00005 0.00009 0.00008 2.04699 A14 2.05097 0.00035 0.00010 0.00128 0.00131 2.05228 A15 2.14315 0.00003 0.00001 0.00001 0.00002 2.14316 A16 2.04680 0.00032 0.00002 0.00129 0.00130 2.04810 A17 2.09324 -0.00035 -0.00003 -0.00129 -0.00132 2.09192 A18 2.09681 -0.00007 -0.00011 0.00062 0.00051 2.09732 A19 2.11611 0.00016 0.00015 -0.00034 -0.00019 2.11592 A20 2.06965 -0.00009 -0.00004 -0.00011 -0.00015 2.06949 A21 2.09307 0.00024 0.00004 0.00078 0.00082 2.09389 A22 2.09700 -0.00020 -0.00003 -0.00083 -0.00086 2.09615 A23 2.09311 -0.00003 -0.00001 0.00005 0.00003 2.09314 A24 2.08736 0.00016 -0.00001 0.00078 0.00077 2.08814 A25 2.07845 -0.00017 -0.00003 -0.00064 -0.00067 2.07778 A26 2.11738 0.00001 0.00003 -0.00014 -0.00010 2.11727 A27 2.11486 0.00003 0.00004 -0.00012 -0.00009 2.11477 A28 2.08641 -0.00004 -0.00001 -0.00005 -0.00007 2.08634 A29 2.08191 0.00001 -0.00002 0.00017 0.00015 2.08206 A30 2.10800 0.00001 -0.00000 -0.00002 -0.00003 2.10797 A31 2.08869 -0.00007 -0.00001 -0.00024 -0.00025 2.08844 A32 2.08644 0.00006 0.00001 0.00027 0.00028 2.08673 D1 3.10918 0.00017 -0.00161 0.01677 0.01515 3.12434 D2 -0.01190 0.00022 -0.00114 0.01112 0.00998 -0.00191 D3 0.00502 -0.00000 -0.00005 0.00005 0.00000 0.00502 D4 -3.13677 0.00001 -0.00003 0.00061 0.00057 -3.13620 D5 -1.66551 0.00013 -0.00220 0.01111 0.00891 -1.65660 D6 1.42517 0.00060 -0.00134 0.03290 0.03155 1.45672 D7 2.51578 -0.00018 -0.00254 0.00847 0.00593 2.52170 D8 -0.67673 0.00030 -0.00168 0.03025 0.02856 -0.64817 D9 0.44002 -0.00024 -0.00234 0.00667 0.00434 0.44435 D10 -2.75249 0.00024 -0.00148 0.02845 0.02698 -2.72552 D11 1.48334 -0.00014 0.00002 0.00005 0.00008 1.48342 D12 -1.61993 -0.00025 -0.00027 -0.00521 -0.00547 -1.62540 D13 -2.71007 0.00017 0.00025 0.00374 0.00398 -2.70609 D14 0.46985 0.00005 -0.00005 -0.00152 -0.00157 0.46828 D15 -0.59081 0.00012 0.00020 0.00328 0.00348 -0.58732 D16 2.58911 0.00000 -0.00009 -0.00198 -0.00207 2.58704 D17 0.05014 0.00018 0.00202 0.00331 0.00533 0.05546 D18 -3.04462 -0.00025 0.00123 -0.01671 -0.01548 -3.06010 D19 -3.07112 0.00022 0.00249 -0.00229 0.00020 -3.07092 D20 0.11731 -0.00021 0.00170 -0.02230 -0.02061 0.09670 D21 3.13844 0.00002 0.00005 0.00084 0.00088 3.13933 D22 -0.00597 0.00003 0.00008 0.00103 0.00111 -0.00486 D23 -0.00295 0.00001 0.00003 0.00027 0.00030 -0.00265 D24 3.13583 0.00001 0.00007 0.00046 0.00053 3.13635 D25 -3.13884 -0.00001 -0.00000 -0.00040 -0.00041 -3.13925 D26 0.00162 -0.00002 -0.00005 -0.00084 -0.00089 0.00073 D27 0.00256 0.00001 0.00001 0.00013 0.00015 0.00270 D28 -3.14017 -0.00001 -0.00004 -0.00030 -0.00034 -3.14051 D29 -3.12578 -0.00011 -0.00024 -0.00440 -0.00464 -3.13042 D30 0.02069 -0.00008 -0.00015 -0.00371 -0.00387 0.01682 D31 -0.02151 0.00001 0.00005 0.00072 0.00077 -0.02074 D32 3.12496 0.00004 0.00013 0.00140 0.00154 3.12650 D33 3.12488 0.00012 0.00028 0.00489 0.00517 3.13005 D34 -0.00523 0.00009 0.00022 0.00393 0.00415 -0.00108 D35 0.02103 0.00000 -0.00001 -0.00031 -0.00031 0.02072 D36 -3.10908 -0.00002 -0.00007 -0.00126 -0.00133 -3.11040 D37 -0.00909 -0.00001 -0.00004 -0.00018 -0.00021 -0.00930 D38 3.12103 0.00001 0.00002 0.00078 0.00080 3.12183 D39 3.13531 -0.00002 -0.00007 -0.00036 -0.00044 3.13488 D40 -0.01775 0.00001 -0.00001 0.00059 0.00057 -0.01717 D41 0.00988 -0.00002 -0.00005 -0.00063 -0.00069 0.00919 D42 -3.13658 -0.00004 -0.00014 -0.00132 -0.00145 -3.13803 D43 -3.13056 -0.00000 -0.00000 -0.00019 -0.00019 -3.13075 D44 0.00617 -0.00003 -0.00009 -0.00087 -0.00096 0.00522 Item Value Threshold Converged? Maximum Force 0.002746 0.002500 NO RMS Force 0.000440 0.001667 YES Maximum Displacement 0.064570 0.010000 NO RMS Displacement 0.015653 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 7.544148 0.000000 3 O 2.251470 6.748336 0.000000 4 O 2.619492 6.847598 3.479249 0.000000 5 C 3.769140 5.697469 2.942889 2.424379 0.000000 6 C 1.336792 6.769121 1.207670 2.375704 2.619714 7 C 2.399921 6.331193 2.440492 1.219765 1.507964 8 C 6.377255 1.365385 5.527791 5.592299 4.333377 9 C 4.394111 4.173350 3.475367 3.257378 1.524588 10 C 5.741839 2.426814 4.513193 5.374479 3.832143 11 C 6.134106 2.362263 5.610714 4.825015 3.825394 12 C 5.191589 3.637703 4.714851 3.605912 2.538177 13 C 4.723584 3.685646 3.342941 4.309500 2.548423 14 H 0.983300 7.602638 3.001137 1.989609 3.741763 15 H 7.792700 0.968995 6.825945 7.377907 6.116544 16 H 4.006286 6.184378 2.632102 3.217284 1.093480 17 H 4.502722 6.160705 3.940169 2.588287 1.093612 18 H 6.283593 2.691711 4.880324 6.266784 4.701395 19 H 6.919755 2.567487 6.605552 5.426784 4.700042 20 H 4.522917 4.569239 2.727297 4.572657 2.750541 21 H 5.367849 4.503507 5.213804 3.319032 2.730428 6 7 8 9 10 6 C 0.000000 7 C 1.554806 0.000000 8 C 5.518382 5.012812 0.000000 9 C 3.303621 2.464463 2.808948 0.000000 10 C 4.759437 4.542122 1.398710 2.428571 0.000000 11 C 5.333284 4.479285 1.399933 2.433248 2.421961 12 C 4.322211 3.251371 2.412157 1.402942 2.783957 13 C 3.593982 3.336500 2.418353 1.399220 1.394168 14 H 1.863580 2.242971 6.433881 4.410708 5.992189 15 H 6.998910 6.749273 1.915846 4.608816 2.454387 16 H 2.721614 2.136094 4.834326 2.163820 4.062410 17 H 3.491609 2.119661 4.830461 2.169515 4.559826 18 H 5.327116 5.361525 2.160010 3.411449 1.087749 19 H 6.226325 5.276900 2.147283 3.421692 3.398654 20 H 3.320439 3.441379 3.399258 2.153760 2.148169 21 H 4.620746 3.296271 3.394120 2.156882 3.870563 11 12 13 14 15 11 C 0.000000 12 C 1.390437 0.000000 13 C 2.792156 2.409112 0.000000 14 H 5.986930 4.989677 4.995218 0.000000 15 H 3.173587 4.325345 3.837807 7.964952 0.000000 16 H 4.571567 3.404657 2.686403 4.197556 6.467917 17 H 4.068952 2.703617 3.394200 4.288081 6.688919 18 H 3.408906 3.871699 2.154093 6.661366 2.300485 19 H 1.084658 2.162709 3.876709 6.663437 3.515123 20 H 3.877345 3.395338 1.085329 4.981867 4.551268 21 H 2.143022 1.086621 3.395270 4.980425 5.276671 16 17 18 19 20 16 H 0.000000 17 H 1.785084 0.000000 18 H 4.755843 5.501048 0.000000 19 H 5.523106 4.778570 4.296511 0.000000 20 H 2.479900 3.718536 2.472357 4.961859 0.000000 21 H 3.730513 2.506312 4.958302 2.485869 4.295698 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.363663 -0.638628 -1.301127 2 8 0 4.161438 -0.410125 -0.816554 3 8 0 -2.346920 -1.725044 0.388563 4 8 0 -2.363244 1.641820 -0.488441 5 6 0 -1.004015 0.729855 1.299974 6 6 0 -2.575050 -0.709608 -0.224065 7 6 0 -1.997244 0.680029 0.166409 8 6 0 2.918053 -0.187263 -0.298285 9 6 0 0.379877 0.398672 0.752681 10 6 0 2.134234 -1.205166 0.254791 11 6 0 2.431558 1.124894 -0.335390 12 6 0 1.171963 1.406183 0.181921 13 6 0 0.872776 -0.910739 0.770292 14 1 0 -3.369834 0.307733 -1.568040 15 1 0 4.375639 -1.351579 -0.734494 16 1 0 -1.293371 0.006760 2.067506 17 1 0 -1.023732 1.737643 1.724193 18 1 0 2.506340 -2.226946 0.281226 19 1 0 3.049989 1.903818 -0.768177 20 1 0 0.262627 -1.708785 1.181121 21 1 0 0.798554 2.426037 0.147174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620817 0.4301189 0.3921112 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 747.0161137837 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -648.665241050 A.U. after 12 cycles Convg = 0.3911D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001779594 RMS 0.000255215 Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.45D-01 RLast= 6.27D-02 DXMaxT set to 9.36D-01 Eigenvalues --- 0.00411 0.00911 0.01530 0.01917 0.01940 Eigenvalues --- 0.01959 0.01974 0.01980 0.01986 0.01994 Eigenvalues --- 0.02020 0.02270 0.02683 0.03604 0.03728 Eigenvalues --- 0.05610 0.06459 0.06907 0.09570 0.13041 Eigenvalues --- 0.15755 0.15994 0.16000 0.16003 0.16014 Eigenvalues --- 0.16606 0.21238 0.22017 0.22427 0.23079 Eigenvalues --- 0.24319 0.24946 0.25143 0.25219 0.26067 Eigenvalues --- 0.27037 0.33852 0.34211 0.34440 0.37030 Eigenvalues --- 0.39426 0.40249 0.41086 0.43577 0.43753 Eigenvalues --- 0.43873 0.43949 0.44016 0.44460 0.44631 Eigenvalues --- 0.45361 0.70328 0.76451 0.79583 0.88336 Eigenvalues --- 0.93753 1.001581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.00409 0.12350 -0.36777 0.21492 0.01680 DIIS coeff's: 0.00769 0.00215 -0.00138 Cosine: 0.816 > 0.500 Length: 1.382 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00410078 RMS(Int)= 0.00002154 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00002002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52617 -0.00021 -0.00083 -0.00035 -0.00118 2.52499 R2 1.85817 0.00011 -0.00061 0.00020 -0.00041 1.85776 R3 2.58020 0.00020 -0.00066 0.00015 -0.00051 2.57969 R4 1.83114 0.00091 -0.00010 0.00113 0.00103 1.83217 R5 2.28217 0.00015 0.00012 0.00025 0.00038 2.28254 R6 2.30502 -0.00012 -0.00016 0.00011 -0.00006 2.30497 R7 2.84964 0.00040 -0.00022 0.00128 0.00107 2.85070 R8 2.88105 0.00021 0.00029 0.00041 0.00070 2.88176 R9 2.06638 -0.00016 0.00001 -0.00056 -0.00055 2.06583 R10 2.06663 0.00002 -0.00003 0.00022 0.00019 2.06681 R11 2.93816 -0.00178 -0.00213 -0.00256 -0.00469 2.93346 R12 2.64318 0.00004 -0.00003 0.00026 0.00023 2.64341 R13 2.64549 0.00001 0.00025 -0.00014 0.00011 2.64560 R14 2.65118 -0.00007 -0.00017 -0.00007 -0.00024 2.65094 R15 2.64414 -0.00004 0.00013 -0.00021 -0.00008 2.64406 R16 2.63459 -0.00013 -0.00016 -0.00029 -0.00045 2.63414 R17 2.05555 0.00051 0.00018 0.00110 0.00128 2.05683 R18 2.62754 -0.00008 0.00002 -0.00026 -0.00024 2.62730 R19 2.04971 0.00041 0.00018 0.00086 0.00104 2.05075 R20 2.05342 0.00041 0.00021 0.00080 0.00101 2.05443 R21 2.05098 0.00042 0.00019 0.00084 0.00103 2.05201 A1 1.84784 0.00009 0.00022 0.00048 0.00069 1.84853 A2 1.90471 -0.00013 0.00007 -0.00080 -0.00073 1.90397 A3 1.89742 0.00035 0.00027 0.00044 0.00072 1.89814 A4 1.90869 -0.00018 0.00027 -0.00081 -0.00051 1.90818 A5 1.88617 -0.00015 -0.00066 0.00016 -0.00051 1.88566 A6 1.92679 -0.00009 0.00003 -0.00026 -0.00021 1.92658 A7 1.93456 -0.00009 -0.00002 -0.00069 -0.00073 1.93383 A8 1.90957 0.00015 0.00007 0.00114 0.00122 1.91079 A9 2.17099 0.00009 0.00026 -0.00082 -0.00045 2.17054 A10 1.95425 0.00013 -0.00041 0.00217 0.00187 1.95612 A11 2.15784 -0.00022 -0.00025 -0.00134 -0.00149 2.15635 A12 2.18359 -0.00015 0.00060 -0.00197 -0.00138 2.18221 A13 2.04699 0.00023 -0.00073 0.00206 0.00132 2.04831 A14 2.05228 -0.00009 -0.00002 -0.00013 -0.00016 2.05212 A15 2.14316 0.00006 -0.00011 0.00037 0.00025 2.14342 A16 2.04810 0.00008 0.00048 0.00004 0.00052 2.04862 A17 2.09192 -0.00013 -0.00036 -0.00041 -0.00077 2.09114 A18 2.09732 0.00012 0.00015 0.00057 0.00074 2.09806 A19 2.11592 -0.00012 -0.00005 -0.00066 -0.00070 2.11522 A20 2.06949 -0.00001 -0.00010 0.00005 -0.00004 2.06945 A21 2.09389 0.00009 0.00014 0.00041 0.00055 2.09444 A22 2.09615 -0.00009 -0.00021 -0.00043 -0.00064 2.09551 A23 2.09314 0.00000 0.00008 0.00002 0.00009 2.09323 A24 2.08814 0.00005 0.00027 0.00010 0.00037 2.08850 A25 2.07778 -0.00008 -0.00012 -0.00039 -0.00051 2.07726 A26 2.11727 0.00003 -0.00015 0.00029 0.00014 2.11742 A27 2.11477 0.00001 -0.00006 0.00008 0.00002 2.11479 A28 2.08634 -0.00001 -0.00001 -0.00001 -0.00001 2.08633 A29 2.08206 -0.00000 0.00008 -0.00008 -0.00000 2.08206 A30 2.10797 -0.00001 0.00014 -0.00028 -0.00014 2.10783 A31 2.08844 -0.00005 -0.00007 -0.00025 -0.00032 2.08812 A32 2.08673 0.00006 -0.00009 0.00055 0.00047 2.08719 D1 3.12434 -0.00040 -0.00119 -0.00147 -0.00267 3.12167 D2 -0.00191 -0.00000 0.00367 -0.00195 0.00172 -0.00020 D3 0.00502 -0.00000 0.00016 -0.00041 -0.00025 0.00477 D4 -3.13620 -0.00001 -0.00022 0.00033 0.00011 -3.13609 D5 -1.65660 0.00018 0.00279 0.00659 0.00937 -1.64722 D6 1.45672 -0.00016 -0.00348 0.00456 0.00107 1.45779 D7 2.52170 0.00019 0.00238 0.00712 0.00949 2.53120 D8 -0.64817 -0.00015 -0.00389 0.00509 0.00119 -0.64697 D9 0.44435 0.00019 0.00249 0.00611 0.00862 0.45297 D10 -2.72552 -0.00015 -0.00377 0.00408 0.00031 -2.72520 D11 1.48342 0.00003 0.00084 0.00241 0.00326 1.48668 D12 -1.62540 0.00004 -0.00051 0.00392 0.00341 -1.62198 D13 -2.70609 -0.00002 0.00143 0.00154 0.00296 -2.70313 D14 0.46828 -0.00001 0.00008 0.00305 0.00312 0.47140 D15 -0.58732 0.00006 0.00152 0.00235 0.00387 -0.58346 D16 2.58704 0.00007 0.00017 0.00385 0.00402 2.59107 D17 0.05546 -0.00047 -0.00464 -0.00692 -0.01156 0.04391 D18 -3.06010 -0.00016 0.00112 -0.00498 -0.00386 -3.06396 D19 -3.07092 -0.00008 0.00018 -0.00740 -0.00722 -3.07814 D20 0.09670 0.00024 0.00594 -0.00546 0.00047 0.09717 D21 3.13933 -0.00001 -0.00032 0.00033 0.00001 3.13934 D22 -0.00486 0.00000 -0.00029 0.00075 0.00046 -0.00440 D23 -0.00265 -0.00001 0.00007 -0.00043 -0.00036 -0.00301 D24 3.13635 0.00000 0.00010 -0.00001 0.00009 3.13644 D25 -3.13925 0.00001 -0.00009 0.00049 0.00040 -3.13885 D26 0.00073 0.00001 0.00045 -0.00054 -0.00008 0.00064 D27 0.00270 0.00001 -0.00046 0.00121 0.00075 0.00345 D28 -3.14051 0.00001 0.00008 0.00018 0.00027 -3.14024 D29 -3.13042 0.00001 0.00068 -0.00148 -0.00082 -3.13124 D30 0.01682 0.00000 -0.00043 -0.00012 -0.00056 0.01626 D31 -0.02074 0.00000 0.00197 -0.00296 -0.00099 -0.02172 D32 3.12650 -0.00001 0.00086 -0.00159 -0.00073 3.12577 D33 3.13005 -0.00001 -0.00101 0.00226 0.00124 3.13128 D34 -0.00108 -0.00000 0.00069 -0.00030 0.00038 -0.00070 D35 0.02072 0.00000 -0.00235 0.00373 0.00138 0.02210 D36 -3.11040 0.00001 -0.00065 0.00117 0.00052 -3.10988 D37 -0.00930 0.00000 0.00137 -0.00208 -0.00072 -0.01002 D38 3.12183 -0.00000 -0.00033 0.00047 0.00013 3.12196 D39 3.13488 -0.00001 0.00134 -0.00250 -0.00116 3.13371 D40 -0.01717 -0.00001 -0.00036 0.00005 -0.00031 -0.01749 D41 0.00919 -0.00001 -0.00058 0.00051 -0.00007 0.00912 D42 -3.13803 0.00000 0.00052 -0.00085 -0.00033 -3.13836 D43 -3.13075 -0.00000 -0.00114 0.00156 0.00042 -3.13032 D44 0.00522 0.00001 -0.00003 0.00020 0.00017 0.00538 Item Value Threshold Converged? Maximum Force 0.001780 0.002500 YES RMS Force 0.000255 0.001667 YES Maximum Displacement 0.015429 0.010000 NO RMS Displacement 0.004102 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 7.551682 0.000000 3 O 2.250814 6.750157 0.000000 4 O 2.620160 6.843200 3.477673 0.000000 5 C 3.768399 5.697908 2.939061 2.424009 0.000000 6 C 1.336165 6.772035 1.207869 2.374402 2.617934 7 C 2.398793 6.333768 2.437445 1.219735 1.508528 8 C 6.383788 1.365112 5.529181 5.588058 4.334068 9 C 4.396462 4.173384 3.473936 3.253836 1.524961 10 C 5.744047 2.426852 4.512381 5.368560 3.831851 11 C 6.141821 2.362455 5.611967 4.821714 3.825902 12 C 5.198016 3.637787 4.715329 3.603545 2.538934 13 C 4.723093 3.685628 3.340224 4.303848 2.548214 14 H 0.983082 7.612041 3.000889 1.992021 3.743441 15 H 7.798388 0.969540 6.826682 7.372572 6.116366 16 H 4.003792 6.183745 2.627141 3.218365 1.093188 17 H 4.501357 6.160560 3.936204 2.588514 1.093710 18 H 6.285090 2.691609 4.879708 6.261115 4.701615 19 H 6.929856 2.567694 6.608133 5.424858 4.701221 20 H 4.517792 4.569841 2.721106 4.566425 2.749784 21 H 5.375632 4.504036 5.214944 3.318897 2.731600 6 7 8 9 10 6 C 0.000000 7 C 1.552322 0.000000 8 C 5.520937 5.015349 0.000000 9 C 3.303789 2.465859 2.809248 0.000000 10 C 4.759305 4.542173 1.398834 2.428229 0.000000 11 C 5.336239 4.482632 1.399992 2.433036 2.421577 12 C 4.324644 3.254976 2.412354 1.402815 2.783523 13 C 3.592187 3.335606 2.418638 1.399177 1.393929 14 H 1.863352 2.243997 6.442349 4.415262 5.996107 15 H 7.000550 6.750650 1.915530 4.608441 2.453899 16 H 2.719463 2.136002 4.834101 2.163777 4.061738 17 H 3.489384 2.119850 4.830589 2.169395 4.559675 18 H 5.326920 5.361534 2.160291 3.411819 1.088425 19 H 6.230771 5.281576 2.147473 3.422049 3.398743 20 H 3.315478 3.438213 3.400155 2.153978 2.148694 21 H 4.624094 3.301133 3.394757 2.157201 3.870665 11 12 13 14 15 11 C 0.000000 12 C 1.390308 0.000000 13 C 2.791920 2.408934 0.000000 14 H 5.997022 4.998675 4.996640 0.000000 15 H 3.173835 4.325289 3.837167 7.972410 0.000000 16 H 4.570951 3.404363 2.686312 4.197467 6.466685 17 H 4.068372 2.703036 3.394544 4.289024 6.688560 18 H 3.409057 3.871943 2.154494 6.664457 2.299339 19 H 1.085209 2.163139 3.877022 6.676047 3.515739 20 H 3.877657 3.395549 1.085877 4.978855 4.551092 21 H 2.143346 1.087157 3.395603 4.991053 5.277204 16 17 18 19 20 16 H 0.000000 17 H 1.785694 0.000000 18 H 4.755728 5.501690 0.000000 19 H 5.523008 4.778307 4.296979 0.000000 20 H 2.479762 3.719075 2.473256 4.962721 0.000000 21 H 3.730573 2.505321 4.959082 2.486419 4.296292 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.369843 -0.637595 -1.296332 2 8 0 4.163056 -0.411395 -0.814491 3 8 0 -2.348056 -1.721811 0.390852 4 8 0 -2.357032 1.641576 -0.493318 5 6 0 -1.004007 0.729074 1.299023 6 6 0 -2.576640 -0.707182 -0.223335 7 6 0 -1.998495 0.679915 0.165782 8 6 0 2.919344 -0.188191 -0.297875 9 6 0 0.380223 0.398281 0.751311 10 6 0 2.132603 -1.206386 0.250808 11 6 0 2.434170 1.124602 -0.331935 12 6 0 1.174373 1.406158 0.184391 13 6 0 0.870847 -0.911986 0.764946 14 1 0 -3.377665 0.308069 -1.564866 15 1 0 4.375203 -1.354041 -0.734362 16 1 0 -1.293044 0.005461 2.065770 17 1 0 -1.023229 1.737062 1.723043 18 1 0 2.503811 -2.229268 0.275009 19 1 0 3.054815 1.904218 -0.761677 20 1 0 0.258312 -1.710574 1.172606 21 1 0 0.802300 2.427153 0.152104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652238 0.4299326 0.3918848 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 747.0771328869 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -648.665258710 A.U. after 9 cycles Convg = 0.9720D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000861471 RMS 0.000124692 Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 2.44D-02 DXMaxT set to 9.36D-01 Eigenvalues --- 0.00418 0.00881 0.01530 0.01925 0.01940 Eigenvalues --- 0.01965 0.01978 0.01983 0.01987 0.02011 Eigenvalues --- 0.02026 0.02274 0.02705 0.03603 0.03712 Eigenvalues --- 0.05494 0.06275 0.06905 0.09569 0.13010 Eigenvalues --- 0.15558 0.15945 0.16000 0.16002 0.16012 Eigenvalues --- 0.16631 0.19028 0.22019 0.22712 0.23106 Eigenvalues --- 0.24317 0.24954 0.24997 0.25165 0.26186 Eigenvalues --- 0.27438 0.32056 0.33941 0.34254 0.34577 Eigenvalues --- 0.37336 0.40253 0.40337 0.43608 0.43700 Eigenvalues --- 0.43766 0.43875 0.44000 0.44313 0.44499 Eigenvalues --- 0.45451 0.68420 0.76671 0.79934 0.88773 Eigenvalues --- 0.93769 1.013911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.28189 -0.19494 -0.06919 -0.10045 0.07911 DIIS coeff's: 0.01237 -0.01580 0.00895 -0.00195 Cosine: 0.885 > 0.500 Length: 1.089 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00290781 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52499 0.00029 -0.00032 0.00030 -0.00002 2.52497 R2 1.85776 0.00028 -0.00009 0.00035 0.00027 1.85802 R3 2.57969 0.00038 -0.00001 0.00036 0.00035 2.58004 R4 1.83217 0.00041 0.00066 0.00019 0.00085 1.83301 R5 2.28254 0.00017 0.00011 0.00022 0.00033 2.28287 R6 2.30497 0.00009 -0.00025 0.00040 0.00015 2.30511 R7 2.85070 0.00027 0.00061 0.00057 0.00118 2.85188 R8 2.88176 -0.00001 0.00039 -0.00030 0.00009 2.88184 R9 2.06583 -0.00001 -0.00023 0.00007 -0.00016 2.06567 R10 2.06681 -0.00005 0.00008 -0.00020 -0.00013 2.06669 R11 2.93346 -0.00086 -0.00209 -0.00115 -0.00324 2.93022 R12 2.64341 -0.00002 0.00003 -0.00002 0.00001 2.64343 R13 2.64560 -0.00001 0.00023 -0.00026 -0.00002 2.64558 R14 2.65094 -0.00002 -0.00009 -0.00004 -0.00013 2.65081 R15 2.64406 0.00006 0.00006 0.00010 0.00016 2.64422 R16 2.63414 0.00001 -0.00022 0.00013 -0.00010 2.63405 R17 2.05683 0.00009 0.00070 -0.00018 0.00053 2.05735 R18 2.62730 0.00002 -0.00010 0.00008 -0.00002 2.62728 R19 2.05075 0.00005 0.00057 -0.00021 0.00036 2.05111 R20 2.05443 0.00004 0.00060 -0.00026 0.00034 2.05476 R21 2.05201 0.00003 0.00054 -0.00022 0.00032 2.05233 A1 1.84853 0.00002 0.00037 -0.00022 0.00015 1.84868 A2 1.90397 -0.00000 0.00018 -0.00045 -0.00027 1.90370 A3 1.89814 0.00016 0.00047 0.00040 0.00088 1.89901 A4 1.90818 -0.00002 -0.00002 0.00019 0.00018 1.90836 A5 1.88566 -0.00012 -0.00044 -0.00070 -0.00115 1.88452 A6 1.92658 -0.00007 0.00028 -0.00055 -0.00027 1.92631 A7 1.93383 -0.00002 -0.00082 0.00044 -0.00038 1.93345 A8 1.91079 0.00006 0.00050 0.00022 0.00073 1.91152 A9 2.17054 0.00011 0.00038 -0.00030 0.00010 2.17064 A10 1.95612 -0.00019 0.00012 -0.00028 -0.00014 1.95598 A11 2.15635 0.00008 -0.00058 0.00059 0.00003 2.15638 A12 2.18221 0.00001 -0.00030 -0.00019 -0.00051 2.18170 A13 2.04831 -0.00007 0.00011 -0.00001 0.00009 2.04840 A14 2.05212 0.00006 0.00017 0.00022 0.00037 2.05249 A15 2.14342 -0.00000 -0.00008 0.00015 0.00007 2.14349 A16 2.04862 -0.00001 0.00054 -0.00046 0.00007 2.04869 A17 2.09114 0.00001 -0.00046 0.00032 -0.00014 2.09100 A18 2.09806 -0.00001 0.00017 -0.00005 0.00012 2.09818 A19 2.11522 0.00002 -0.00009 0.00001 -0.00009 2.11514 A20 2.06945 -0.00001 -0.00005 0.00002 -0.00003 2.06942 A21 2.09444 -0.00001 0.00030 -0.00019 0.00011 2.09455 A22 2.09551 -0.00001 -0.00031 0.00007 -0.00024 2.09527 A23 2.09323 0.00002 0.00002 0.00012 0.00013 2.09336 A24 2.08850 0.00001 0.00027 -0.00017 0.00010 2.08860 A25 2.07726 -0.00001 -0.00033 0.00015 -0.00018 2.07708 A26 2.11742 0.00001 0.00006 0.00002 0.00008 2.11750 A27 2.11479 -0.00000 -0.00005 0.00006 0.00001 2.11480 A28 2.08633 -0.00000 -0.00003 0.00002 -0.00000 2.08632 A29 2.08206 0.00000 0.00007 -0.00008 -0.00000 2.08205 A30 2.10783 -0.00000 -0.00001 -0.00003 -0.00003 2.10780 A31 2.08812 -0.00001 -0.00015 -0.00002 -0.00016 2.08796 A32 2.08719 0.00001 0.00015 0.00003 0.00019 2.08738 D1 3.12167 -0.00010 -0.00158 0.00012 -0.00145 3.12022 D2 -0.00020 -0.00004 -0.00032 -0.00043 -0.00077 -0.00096 D3 0.00477 0.00000 -0.00006 0.00011 0.00005 0.00482 D4 -3.13609 -0.00001 -0.00001 -0.00038 -0.00039 -3.13648 D5 -1.64722 0.00004 0.00285 0.00104 0.00389 -1.64333 D6 1.45779 -0.00002 0.00087 0.00156 0.00244 1.46023 D7 2.53120 0.00004 0.00222 0.00136 0.00358 2.53478 D8 -0.64697 -0.00002 0.00025 0.00188 0.00213 -0.64485 D9 0.45297 0.00005 0.00188 0.00139 0.00327 0.45624 D10 -2.72520 -0.00001 -0.00009 0.00191 0.00182 -2.72339 D11 1.48668 -0.00001 0.00136 0.00152 0.00289 1.48956 D12 -1.62198 -0.00001 -0.00001 0.00259 0.00259 -1.61940 D13 -2.70313 0.00003 0.00182 0.00167 0.00349 -2.69964 D14 0.47140 0.00002 0.00046 0.00274 0.00319 0.47459 D15 -0.58346 0.00004 0.00210 0.00187 0.00397 -0.57949 D16 2.59107 0.00004 0.00074 0.00294 0.00367 2.59474 D17 0.04391 -0.00009 -0.00278 -0.00071 -0.00349 0.04041 D18 -3.06396 -0.00004 -0.00094 -0.00119 -0.00214 -3.06610 D19 -3.07814 -0.00003 -0.00158 -0.00125 -0.00282 -3.08096 D20 0.09717 0.00002 0.00026 -0.00173 -0.00146 0.09571 D21 3.13934 -0.00001 -0.00003 -0.00051 -0.00054 3.13879 D22 -0.00440 -0.00001 0.00020 -0.00057 -0.00038 -0.00478 D23 -0.00301 0.00000 -0.00008 -0.00001 -0.00009 -0.00310 D24 3.13644 0.00000 0.00015 -0.00007 0.00007 3.13652 D25 -3.13885 0.00000 0.00000 0.00018 0.00018 -3.13867 D26 0.00064 0.00001 0.00009 0.00050 0.00059 0.00123 D27 0.00345 -0.00001 0.00005 -0.00030 -0.00025 0.00320 D28 -3.14024 0.00000 0.00013 0.00003 0.00016 -3.14008 D29 -3.13124 0.00002 -0.00051 0.00127 0.00076 -3.13048 D30 0.01626 0.00000 -0.00091 0.00070 -0.00021 0.01605 D31 -0.02172 0.00003 0.00081 0.00023 0.00105 -0.02067 D32 3.12577 0.00000 0.00042 -0.00034 0.00008 3.12585 D33 3.13128 -0.00003 0.00051 -0.00160 -0.00109 3.13019 D34 -0.00070 -0.00000 0.00103 -0.00080 0.00022 -0.00048 D35 0.02210 -0.00003 -0.00085 -0.00054 -0.00139 0.02071 D36 -3.10988 -0.00000 -0.00032 0.00025 -0.00008 -3.10996 D37 -0.01002 0.00002 0.00049 0.00044 0.00093 -0.00909 D38 3.12196 -0.00001 -0.00003 -0.00036 -0.00039 3.12158 D39 3.13371 0.00002 0.00026 0.00050 0.00076 3.13448 D40 -0.01749 -0.00001 -0.00026 -0.00029 -0.00055 -0.01804 D41 0.00912 -0.00000 -0.00042 0.00018 -0.00024 0.00888 D42 -3.13836 0.00002 -0.00003 0.00076 0.00073 -3.13763 D43 -3.13032 -0.00002 -0.00051 -0.00015 -0.00066 -3.13098 D44 0.00538 0.00001 -0.00011 0.00042 0.00031 0.00569 Item Value Threshold Converged? Maximum Force 0.000861 0.002500 YES RMS Force 0.000125 0.001667 YES Maximum Displacement 0.008560 0.010000 YES RMS Displacement 0.002907 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3362 -DE/DX = 0.0003 ! ! R2 R(1,14) 0.9831 -DE/DX = 0.0003 ! ! R3 R(2,8) 1.3651 -DE/DX = 0.0004 ! ! R4 R(2,15) 0.9695 -DE/DX = 0.0004 ! ! R5 R(3,6) 1.2079 -DE/DX = 0.0002 ! ! R6 R(4,7) 1.2197 -DE/DX = 0.0001 ! ! R7 R(5,7) 1.5085 -DE/DX = 0.0003 ! ! R8 R(5,9) 1.525 -DE/DX = 0.0 ! ! R9 R(5,16) 1.0932 -DE/DX = 0.0 ! ! R10 R(5,17) 1.0937 -DE/DX = -0.0001 ! ! R11 R(6,7) 1.5523 -DE/DX = -0.0009 ! ! R12 R(8,10) 1.3988 -DE/DX = 0.0 ! ! R13 R(8,11) 1.4 -DE/DX = 0.0 ! ! R14 R(9,12) 1.4028 -DE/DX = 0.0 ! ! R15 R(9,13) 1.3992 -DE/DX = 0.0001 ! ! R16 R(10,13) 1.3939 -DE/DX = 0.0 ! ! R17 R(10,18) 1.0884 -DE/DX = 0.0001 ! ! R18 R(11,12) 1.3903 -DE/DX = 0.0 ! ! R19 R(11,19) 1.0852 -DE/DX = 0.0 ! ! R20 R(12,21) 1.0872 -DE/DX = 0.0 ! ! R21 R(13,20) 1.0859 -DE/DX = 0.0 ! ! A1 A(6,1,14) 105.9129 -DE/DX = 0.0 ! ! A2 A(8,2,15) 109.0897 -DE/DX = 0.0 ! ! A3 A(7,5,9) 108.7552 -DE/DX = 0.0002 ! ! A4 A(7,5,16) 109.3309 -DE/DX = 0.0 ! ! A5 A(7,5,17) 108.0404 -DE/DX = -0.0001 ! ! A6 A(9,5,16) 110.385 -DE/DX = -0.0001 ! ! A7 A(9,5,17) 110.8005 -DE/DX = 0.0 ! ! A8 A(16,5,17) 109.4802 -DE/DX = 0.0001 ! ! A9 A(1,6,3) 124.3627 -DE/DX = 0.0001 ! ! A10 A(1,6,7) 112.0772 -DE/DX = -0.0002 ! ! A11 A(3,6,7) 123.5499 -DE/DX = 0.0001 ! ! A12 A(4,7,5) 125.0313 -DE/DX = 0.0 ! ! A13 A(4,7,6) 117.3595 -DE/DX = -0.0001 ! ! A14 A(5,7,6) 117.5779 -DE/DX = 0.0001 ! ! A15 A(2,8,10) 122.8087 -DE/DX = 0.0 ! ! A16 A(2,8,11) 117.3775 -DE/DX = 0.0 ! ! A17 A(10,8,11) 119.8138 -DE/DX = 0.0 ! ! A18 A(5,9,12) 120.2098 -DE/DX = 0.0 ! ! A19 A(5,9,13) 121.1933 -DE/DX = 0.0 ! ! A20 A(12,9,13) 118.5707 -DE/DX = 0.0 ! ! A21 A(8,10,13) 120.0027 -DE/DX = 0.0 ! ! A22 A(8,10,18) 120.0636 -DE/DX = 0.0 ! ! A23 A(13,10,18) 119.9335 -DE/DX = 0.0 ! ! A24 A(8,11,12) 119.6624 -DE/DX = 0.0 ! ! A25 A(8,11,19) 119.0184 -DE/DX = 0.0 ! ! A26 A(12,11,19) 121.3191 -DE/DX = 0.0 ! ! A27 A(9,12,11) 121.1684 -DE/DX = 0.0 ! ! A28 A(9,12,21) 119.5377 -DE/DX = 0.0 ! ! A29 A(11,12,21) 119.293 -DE/DX = 0.0 ! ! A30 A(9,13,10) 120.7697 -DE/DX = 0.0 ! ! A31 A(9,13,20) 119.6406 -DE/DX = 0.0 ! ! A32 A(10,13,20) 119.5874 -DE/DX = 0.0 ! ! D1 D(14,1,6,3) 178.8583 -DE/DX = -0.0001 ! ! D2 D(14,1,6,7) -0.0113 -DE/DX = 0.0 ! ! D3 D(15,2,8,10) 0.2734 -DE/DX = 0.0 ! ! D4 D(15,2,8,11) -179.6846 -DE/DX = 0.0 ! ! D5 D(9,5,7,4) -94.3789 -DE/DX = 0.0 ! ! D6 D(9,5,7,6) 83.5253 -DE/DX = 0.0 ! ! D7 D(16,5,7,4) 145.0269 -DE/DX = 0.0 ! ! D8 D(16,5,7,6) -37.0688 -DE/DX = 0.0 ! ! D9 D(17,5,7,4) 25.9532 -DE/DX = 0.0 ! ! D10 D(17,5,7,6) -156.1425 -DE/DX = 0.0 ! ! D11 D(7,5,9,12) 85.1803 -DE/DX = 0.0 ! ! D12 D(7,5,9,13) -92.9327 -DE/DX = 0.0 ! ! D13 D(16,5,9,12) -154.8778 -DE/DX = 0.0 ! ! D14 D(16,5,9,13) 27.0091 -DE/DX = 0.0 ! ! D15 D(17,5,9,12) -33.4297 -DE/DX = 0.0 ! ! D16 D(17,5,9,13) 148.4573 -DE/DX = 0.0 ! ! D17 D(1,6,7,4) 2.5157 -DE/DX = -0.0001 ! ! D18 D(1,6,7,5) -175.5521 -DE/DX = 0.0 ! ! D19 D(3,6,7,4) -176.3646 -DE/DX = 0.0 ! ! D20 D(3,6,7,5) 5.5676 -DE/DX = 0.0 ! ! D21 D(2,8,10,13) 179.8707 -DE/DX = 0.0 ! ! D22 D(2,8,10,18) -0.2523 -DE/DX = 0.0 ! ! D23 D(11,8,10,13) -0.1723 -DE/DX = 0.0 ! ! D24 D(11,8,10,18) 179.7048 -DE/DX = 0.0 ! ! D25 D(2,8,11,12) -179.8428 -DE/DX = 0.0 ! ! D26 D(2,8,11,19) 0.0369 -DE/DX = 0.0 ! ! D27 D(10,8,11,12) 0.1979 -DE/DX = 0.0 ! ! D28 D(10,8,11,19) -179.9225 -DE/DX = 0.0 ! ! D29 D(5,9,12,11) -179.4067 -DE/DX = 0.0 ! ! D30 D(5,9,12,21) 0.9315 -DE/DX = 0.0 ! ! D31 D(13,9,12,11) -1.2446 -DE/DX = 0.0 ! ! D32 D(13,9,12,21) 179.0936 -DE/DX = 0.0 ! ! D33 D(5,9,13,10) 179.4094 -DE/DX = 0.0 ! ! D34 D(5,9,13,20) -0.0399 -DE/DX = 0.0 ! ! D35 D(12,9,13,10) 1.2661 -DE/DX = 0.0 ! ! D36 D(12,9,13,20) -178.1831 -DE/DX = 0.0 ! ! D37 D(8,10,13,9) -0.5742 -DE/DX = 0.0 ! ! D38 D(8,10,13,20) 178.8753 -DE/DX = 0.0 ! ! D39 D(18,10,13,9) 179.5486 -DE/DX = 0.0 ! ! D40 D(18,10,13,20) -1.0019 -DE/DX = 0.0 ! ! D41 D(8,11,12,9) 0.5225 -DE/DX = 0.0 ! ! D42 D(8,11,12,21) -179.8149 -DE/DX = 0.0 ! ! D43 D(19,11,12,9) -179.3543 -DE/DX = 0.0 ! ! D44 D(19,11,12,21) 0.3084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 7.551682 0.000000 3 O 2.250814 6.750157 0.000000 4 O 2.620160 6.843200 3.477673 0.000000 5 C 3.768399 5.697908 2.939061 2.424009 0.000000 6 C 1.336165 6.772035 1.207869 2.374402 2.617934 7 C 2.398793 6.333768 2.437445 1.219735 1.508528 8 C 6.383788 1.365112 5.529181 5.588058 4.334068 9 C 4.396462 4.173384 3.473936 3.253836 1.524961 10 C 5.744047 2.426852 4.512381 5.368560 3.831851 11 C 6.141821 2.362455 5.611967 4.821714 3.825902 12 C 5.198016 3.637787 4.715329 3.603545 2.538934 13 C 4.723093 3.685628 3.340224 4.303848 2.548214 14 H 0.983082 7.612041 3.000889 1.992021 3.743441 15 H 7.798388 0.969540 6.826682 7.372572 6.116366 16 H 4.003792 6.183745 2.627141 3.218365 1.093188 17 H 4.501357 6.160560 3.936204 2.588514 1.093710 18 H 6.285090 2.691609 4.879708 6.261115 4.701615 19 H 6.929856 2.567694 6.608133 5.424858 4.701221 20 H 4.517792 4.569841 2.721106 4.566425 2.749784 21 H 5.375632 4.504036 5.214944 3.318897 2.731600 6 7 8 9 10 6 C 0.000000 7 C 1.552322 0.000000 8 C 5.520937 5.015349 0.000000 9 C 3.303789 2.465859 2.809248 0.000000 10 C 4.759305 4.542173 1.398834 2.428229 0.000000 11 C 5.336239 4.482632 1.399992 2.433036 2.421577 12 C 4.324644 3.254976 2.412354 1.402815 2.783523 13 C 3.592187 3.335606 2.418638 1.399177 1.393929 14 H 1.863352 2.243997 6.442349 4.415262 5.996107 15 H 7.000550 6.750650 1.915530 4.608441 2.453899 16 H 2.719463 2.136002 4.834101 2.163777 4.061738 17 H 3.489384 2.119850 4.830589 2.169395 4.559675 18 H 5.326920 5.361534 2.160291 3.411819 1.088425 19 H 6.230771 5.281576 2.147473 3.422049 3.398743 20 H 3.315478 3.438213 3.400155 2.153978 2.148694 21 H 4.624094 3.301133 3.394757 2.157201 3.870665 11 12 13 14 15 11 C 0.000000 12 C 1.390308 0.000000 13 C 2.791920 2.408934 0.000000 14 H 5.997022 4.998675 4.996640 0.000000 15 H 3.173835 4.325289 3.837167 7.972410 0.000000 16 H 4.570951 3.404363 2.686312 4.197467 6.466685 17 H 4.068372 2.703036 3.394544 4.289024 6.688560 18 H 3.409057 3.871943 2.154494 6.664457 2.299339 19 H 1.085209 2.163139 3.877022 6.676047 3.515739 20 H 3.877657 3.395549 1.085877 4.978855 4.551092 21 H 2.143346 1.087157 3.395603 4.991053 5.277204 16 17 18 19 20 16 H 0.000000 17 H 1.785694 0.000000 18 H 4.755728 5.501690 0.000000 19 H 5.523008 4.778307 4.296979 0.000000 20 H 2.479762 3.719075 2.473256 4.962721 0.000000 21 H 3.730573 2.505321 4.959082 2.486419 4.296292 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.369843 -0.637595 -1.296332 2 8 0 4.163056 -0.411395 -0.814491 3 8 0 -2.348056 -1.721811 0.390852 4 8 0 -2.357032 1.641576 -0.493318 5 6 0 -1.004007 0.729074 1.299023 6 6 0 -2.576640 -0.707182 -0.223335 7 6 0 -1.998495 0.679915 0.165782 8 6 0 2.919344 -0.188191 -0.297875 9 6 0 0.380223 0.398281 0.751311 10 6 0 2.132603 -1.206386 0.250808 11 6 0 2.434170 1.124602 -0.331935 12 6 0 1.174373 1.406158 0.184391 13 6 0 0.870847 -0.911986 0.764946 14 1 0 -3.377665 0.308069 -1.564866 15 1 0 4.375203 -1.354041 -0.734362 16 1 0 -1.293044 0.005461 2.065770 17 1 0 -1.023229 1.737062 1.723043 18 1 0 2.503811 -2.229268 0.275009 19 1 0 3.054815 1.904218 -0.761677 20 1 0 0.258312 -1.710574 1.172606 21 1 0 0.802300 2.427153 0.152104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652238 0.4299326 0.3918848 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20629 -19.18816 -19.18758 -19.15726 -10.33396 Alpha occ. eigenvalues -- -10.31186 -10.25973 -10.21527 -10.20887 -10.20161 Alpha occ. eigenvalues -- -10.20080 -10.19909 -10.19439 -1.12259 -1.07614 Alpha occ. eigenvalues -- -1.06891 -1.03672 -0.86554 -0.79822 -0.75734 Alpha occ. eigenvalues -- -0.72417 -0.66340 -0.63295 -0.61248 -0.59845 Alpha occ. eigenvalues -- -0.55286 -0.52784 -0.49888 -0.48417 -0.48061 Alpha occ. eigenvalues -- -0.46498 -0.45104 -0.44535 -0.43237 -0.42504 Alpha occ. eigenvalues -- -0.41417 -0.41026 -0.39405 -0.38035 -0.36690 Alpha occ. eigenvalues -- -0.34685 -0.34455 -0.33253 -0.32966 -0.26958 Alpha occ. eigenvalues -- -0.26118 -0.22691 Alpha virt. eigenvalues -- -0.08791 -0.01189 0.00285 0.05244 0.06122 Alpha virt. eigenvalues -- 0.08898 0.09806 0.12067 0.13013 0.15234 Alpha virt. eigenvalues -- 0.15656 0.17518 0.18917 0.20268 0.22185 Alpha virt. eigenvalues -- 0.24272 0.26532 0.27178 0.30418 0.32146 Alpha virt. eigenvalues -- 0.33201 0.33555 0.34430 0.37854 0.47359 Alpha virt. eigenvalues -- 0.48945 0.50330 0.52239 0.52406 0.53426 Alpha virt. eigenvalues -- 0.53775 0.56304 0.58139 0.58585 0.60168 Alpha virt. eigenvalues -- 0.60366 0.61254 0.62578 0.63576 0.64312 Alpha virt. eigenvalues -- 0.64822 0.66299 0.66905 0.69354 0.72156 Alpha virt. eigenvalues -- 0.74136 0.74859 0.75904 0.77714 0.79408 Alpha virt. eigenvalues -- 0.81935 0.82404 0.84020 0.85414 0.86823 Alpha virt. eigenvalues -- 0.88524 0.89206 0.91383 0.93082 0.93525 Alpha virt. eigenvalues -- 0.94733 0.96015 0.96717 0.97317 0.98721 Alpha virt. eigenvalues -- 1.01105 1.03855 1.06219 1.07110 1.10061 Alpha virt. eigenvalues -- 1.13660 1.13812 1.15179 1.17655 1.20376 Alpha virt. eigenvalues -- 1.23776 1.25637 1.27399 1.29234 1.31252 Alpha virt. eigenvalues -- 1.34520 1.35998 1.40298 1.41512 1.42495 Alpha virt. eigenvalues -- 1.44143 1.45231 1.47482 1.50280 1.57372 Alpha virt. eigenvalues -- 1.59818 1.63701 1.65673 1.66651 1.70712 Alpha virt. eigenvalues -- 1.72303 1.73283 1.75534 1.76392 1.78021 Alpha virt. eigenvalues -- 1.81267 1.81872 1.83558 1.85660 1.87419 Alpha virt. eigenvalues -- 1.89899 1.91054 1.92696 1.93506 1.94329 Alpha virt. eigenvalues -- 1.96176 1.96860 1.98887 2.05401 2.06803 Alpha virt. eigenvalues -- 2.09159 2.11197 2.12856 2.13570 2.17868 Alpha virt. eigenvalues -- 2.24470 2.26567 2.27317 2.30634 2.31782 Alpha virt. eigenvalues -- 2.34711 2.35886 2.39299 2.43306 2.46596 Alpha virt. eigenvalues -- 2.48853 2.50990 2.57171 2.57772 2.60369 Alpha virt. eigenvalues -- 2.63960 2.65096 2.67238 2.69321 2.73440 Alpha virt. eigenvalues -- 2.75698 2.78005 2.85252 2.87857 2.91586 Alpha virt. eigenvalues -- 2.95368 2.96977 3.05021 3.10977 3.14313 Alpha virt. eigenvalues -- 3.40523 3.81557 3.92929 4.00748 4.05425 Alpha virt. eigenvalues -- 4.10957 4.12045 4.22680 4.33019 4.34912 Alpha virt. eigenvalues -- 4.46670 4.50371 4.67857 4.76092 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.562443 2 O -0.637916 3 O -0.442049 4 O -0.450170 5 C -0.423867 6 C 0.563440 7 C 0.390725 8 C 0.353679 9 C 0.120057 10 C -0.193948 11 C -0.156285 12 C -0.173947 13 C -0.177153 14 H 0.434092 15 H 0.410319 16 H 0.190160 17 H 0.179252 18 H 0.127059 19 H 0.146204 20 H 0.161961 21 H 0.140830 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.128351 2 O -0.227597 3 O -0.442049 4 O -0.450170 5 C -0.054454 6 C 0.563440 7 C 0.390725 8 C 0.353679 9 C 0.120057 10 C -0.066889 11 C -0.010082 12 C -0.033117 13 C -0.015192 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2784.9740 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7356 Y= 0.4581 Z= 0.7149 Tot= 1.9322 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H8O4\MILO\03-Oct-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\3_4_Hydroxyphenyl_pyruvate_4406\\0,1\O ,1.7842892641,1.6597509565,2.7394132966\O,-2.3724910026,-3.382701574,- 1.0451282804\O,2.7037448582,0.5698197843,0.9979155416\O,-0.066836051,2 .6638065798,1.1804247434\C,0.589960338,1.4797908713,-0.8301838266\C,1. 8465871056,1.2856082806,1.4582134278\C,0.6991035767,1.902140649,0.6138 95587\C,-1.6194607191,-2.2453502767,-0.9911929559\C,-0.177792923,0.164 0206903,-0.8995289983\C,-0.2214833377,-2.2633761249,-0.9456956299\C,-2 .3004897043,-1.0222069216,-0.9812918271\C,-1.5802662553,0.1659195778,- 0.9304101467\C,0.4897369929,-1.065643261,-0.8943130206\H,0.9998045001, 2.2479404398,2.8106028204\H,-1.7839340085,-4.1531515735,-1.0411683165\ H,1.5926316748,1.3580982859,-1.2483957575\H,0.0609111336,2.2673132822, -1.374350407\H,0.3119630007,-3.2121105291,-0.9483465792\H,-3.385152707 4,-1.0233154416,-1.0157062475\H,1.5740604786,-1.0878439623,-0.84066655 7\H,-2.1153110641,1.1122426166,-0.919927024\\Version=IA64L-G03RevC.02\ State=1-A\HF=-648.6652587\RMSD=9.720e-09\RMSF=2.155e-04\Dipole=-0.3901 233,-0.2977646,-0.580527\PG=C01 [X(C9H8O4)]\\@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 5 minutes 15.4 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 15:59:18 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-650.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 1876. 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 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------------------- 3_4_Hydroxyphenyl_pyruvate_4406 ------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,1.7842892641,1.6597509565,2.7394132966 O,0,-2.3724910026,-3.382701574,-1.0451282804 O,0,2.7037448582,0.5698197843,0.9979155416 O,0,-0.066836051,2.6638065798,1.1804247434 C,0,0.589960338,1.4797908713,-0.8301838266 C,0,1.8465871056,1.2856082806,1.4582134278 C,0,0.6991035767,1.902140649,0.613895587 C,0,-1.6194607191,-2.2453502767,-0.9911929559 C,0,-0.177792923,0.1640206903,-0.8995289983 C,0,-0.2214833377,-2.2633761249,-0.9456956299 C,0,-2.3004897043,-1.0222069216,-0.9812918271 C,0,-1.5802662553,0.1659195778,-0.9304101467 C,0,0.4897369929,-1.065643261,-0.8943130206 H,0,0.9998045001,2.2479404398,2.8106028204 H,0,-1.7839340085,-4.1531515735,-1.0411683165 H,0,1.5926316748,1.3580982859,-1.2483957575 H,0,0.0609111336,2.2673132822,-1.374350407 H,0,0.3119630007,-3.2121105291,-0.9483465792 H,0,-3.3851527074,-1.0233154416,-1.0157062475 H,0,1.5740604786,-1.0878439623,-0.840666557 H,0,-2.1153110641,1.1122426166,-0.919927024 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 7.551682 0.000000 3 O 2.250814 6.750157 0.000000 4 O 2.620160 6.843200 3.477673 0.000000 5 C 3.768399 5.697908 2.939061 2.424009 0.000000 6 C 1.336165 6.772035 1.207869 2.374402 2.617934 7 C 2.398793 6.333768 2.437445 1.219735 1.508528 8 C 6.383788 1.365112 5.529181 5.588058 4.334068 9 C 4.396462 4.173384 3.473936 3.253836 1.524961 10 C 5.744047 2.426852 4.512381 5.368560 3.831851 11 C 6.141821 2.362455 5.611967 4.821714 3.825902 12 C 5.198016 3.637787 4.715329 3.603545 2.538934 13 C 4.723093 3.685628 3.340224 4.303848 2.548214 14 H 0.983082 7.612041 3.000889 1.992021 3.743441 15 H 7.798388 0.969540 6.826682 7.372572 6.116366 16 H 4.003792 6.183745 2.627141 3.218365 1.093188 17 H 4.501357 6.160560 3.936204 2.588514 1.093710 18 H 6.285090 2.691609 4.879708 6.261115 4.701615 19 H 6.929856 2.567694 6.608133 5.424858 4.701221 20 H 4.517792 4.569841 2.721106 4.566425 2.749784 21 H 5.375632 4.504036 5.214944 3.318897 2.731600 6 7 8 9 10 6 C 0.000000 7 C 1.552322 0.000000 8 C 5.520937 5.015349 0.000000 9 C 3.303789 2.465859 2.809248 0.000000 10 C 4.759305 4.542173 1.398834 2.428229 0.000000 11 C 5.336239 4.482632 1.399992 2.433036 2.421577 12 C 4.324644 3.254976 2.412354 1.402815 2.783523 13 C 3.592187 3.335606 2.418638 1.399177 1.393929 14 H 1.863352 2.243997 6.442349 4.415262 5.996107 15 H 7.000550 6.750650 1.915530 4.608441 2.453899 16 H 2.719463 2.136002 4.834101 2.163777 4.061738 17 H 3.489384 2.119850 4.830589 2.169395 4.559675 18 H 5.326920 5.361534 2.160291 3.411819 1.088425 19 H 6.230771 5.281576 2.147473 3.422049 3.398743 20 H 3.315478 3.438213 3.400155 2.153978 2.148694 21 H 4.624094 3.301133 3.394757 2.157201 3.870665 11 12 13 14 15 11 C 0.000000 12 C 1.390308 0.000000 13 C 2.791920 2.408934 0.000000 14 H 5.997022 4.998675 4.996640 0.000000 15 H 3.173835 4.325289 3.837167 7.972410 0.000000 16 H 4.570951 3.404363 2.686312 4.197467 6.466685 17 H 4.068372 2.703036 3.394544 4.289024 6.688560 18 H 3.409057 3.871943 2.154494 6.664457 2.299339 19 H 1.085209 2.163139 3.877022 6.676047 3.515739 20 H 3.877657 3.395549 1.085877 4.978855 4.551092 21 H 2.143346 1.087157 3.395603 4.991053 5.277204 16 17 18 19 20 16 H 0.000000 17 H 1.785694 0.000000 18 H 4.755728 5.501690 0.000000 19 H 5.523008 4.778307 4.296979 0.000000 20 H 2.479762 3.719075 2.473256 4.962721 0.000000 21 H 3.730573 2.505321 4.959082 2.486419 4.296292 21 21 H 0.000000 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.369843 -0.637595 -1.296332 2 8 0 4.163056 -0.411395 -0.814491 3 8 0 -2.348056 -1.721811 0.390852 4 8 0 -2.357032 1.641576 -0.493318 5 6 0 -1.004007 0.729074 1.299023 6 6 0 -2.576640 -0.707182 -0.223335 7 6 0 -1.998495 0.679915 0.165782 8 6 0 2.919344 -0.188191 -0.297875 9 6 0 0.380223 0.398281 0.751311 10 6 0 2.132603 -1.206386 0.250808 11 6 0 2.434170 1.124602 -0.331935 12 6 0 1.174373 1.406158 0.184391 13 6 0 0.870847 -0.911986 0.764946 14 1 0 -3.377665 0.308069 -1.564866 15 1 0 4.375203 -1.354041 -0.734362 16 1 0 -1.293044 0.005461 2.065770 17 1 0 -1.023229 1.737062 1.723043 18 1 0 2.503811 -2.229268 0.275009 19 1 0 3.054815 1.904218 -0.761677 20 1 0 0.258312 -1.710574 1.172606 21 1 0 0.802300 2.427153 0.152104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652238 0.4299326 0.3918848 157 basis functions, 243 primitive gaussians, 157 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 747.0771328869 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -644.415772309 A.U. after 13 cycles Convg = 0.7548D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 157 NOA= 47 NOB= 47 NVA= 110 NVB= 110 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 186.7862 Anisotropy = 227.3923 XX= 297.1201 YX= 2.0193 ZX= -56.7946 XY= -19.7432 YY= 13.7538 ZY= 62.1538 XZ= -44.1047 YZ= 103.5983 ZZ= 249.4846 Eigenvalues: -12.6188 234.5963 338.3810 2 O Isotropic = 228.8755 Anisotropy = 41.6008 XX= 253.7591 YX= 6.9740 ZX= 0.2508 XY= -2.8589 YY= 179.4898 ZY= 16.0244 XZ= 1.4116 YZ= 12.8489 ZZ= 253.3776 Eigenvalues: 176.7239 253.2932 256.6094 3 O Isotropic = -38.3132 Anisotropy = 598.8156 XX= 142.8059 YX= -69.8764 ZX= -269.4303 XY= -51.2404 YY= -204.2402 ZY= 91.0988 XZ= -290.0413 YZ= 102.7533 ZZ= -53.5053 Eigenvalues: -283.4236 -192.4132 360.8972 4 O Isotropic = -228.5572 Anisotropy = 892.4533 XX= 20.9148 YX= 34.1037 ZX= -435.8442 XY= 8.7024 YY= -537.8038 ZY= 214.0280 XZ= -392.7920 YZ= 209.4462 ZZ= -168.7825 Eigenvalues: -705.4310 -346.6521 366.4117 5 C Isotropic = 166.3624 Anisotropy = 27.0650 XX= 183.8173 YX= -4.0987 ZX= -4.0268 XY= -1.6805 YY= 147.3301 ZY= 5.2116 XZ= 1.4776 YZ= 17.6911 ZZ= 167.9399 Eigenvalues: 142.1213 172.5602 184.4058 6 C Isotropic = 63.9118 Anisotropy = 71.9672 XX= 69.7519 YX= -45.2664 ZX= -44.6287 XY= -40.6609 YY= 60.0722 ZY= -40.9704 XZ= -46.0325 YZ= -45.2308 ZZ= 61.9112 Eigenvalues: -23.7829 103.6283 111.8899 7 C Isotropic = 26.4803 Anisotropy = 133.3615 XX= 58.3635 YX= -29.6747 ZX= -68.5770 XY= -46.8286 YY= -25.8089 ZY= -23.4052 XZ= -53.3461 YZ= -19.1433 ZZ= 46.8865 Eigenvalues: -60.2490 24.3020 115.3880 8 C Isotropic = 66.0613 Anisotropy = 127.3488 XX= 25.0647 YX= 22.8432 ZX= 52.8491 XY= 18.8491 YY= 49.6334 ZY= 10.9098 XZ= 56.7976 YZ= 8.4822 ZZ= 123.4857 Eigenvalues: -3.8172 51.0406 150.9605 9 C Isotropic = 99.3627 Anisotropy = 131.6246 XX= 47.6426 YX= 19.4237 ZX= 59.9321 XY= 20.3908 YY= 92.4343 ZY= 7.4969 XZ= 61.7720 YZ= 5.7438 ZZ= 158.0110 Eigenvalues: 17.4170 93.5586 187.1124 10 C Isotropic = 103.6659 Anisotropy = 112.8413 XX= 105.5367 YX= 29.7975 ZX= 27.8679 XY= 25.8041 YY= 42.0228 ZY= 13.8880 XZ= 28.5047 YZ= 13.0924 ZZ= 163.4383 Eigenvalues: 31.5122 100.5920 178.8935 11 C Isotropic = 101.8638 Anisotropy = 128.5518 XX= 87.8450 YX= -18.8882 ZX= 48.9359 XY= -13.9837 YY= 58.1120 ZY= 31.3425 XZ= 47.5839 YZ= 32.7264 ZZ= 159.6344 Eigenvalues: 30.0143 88.0122 187.5650 12 C Isotropic = 87.8357 Anisotropy = 145.1590 XX= 84.3439 YX= 29.2727 ZX= 39.0251 XY= 29.9697 YY= 12.4710 ZY= 21.0937 XZ= 30.2127 YZ= 20.8789 ZZ= 166.6921 Eigenvalues: 1.3997 77.4989 184.6084 13 C Isotropic = 87.0334 Anisotropy = 148.2335 XX= 67.7472 YX= -19.6787 ZX= 56.5736 XY= -23.9519 YY= 37.6690 ZY= 36.2336 XZ= 53.0747 YZ= 36.2064 ZZ= 155.6841 Eigenvalues: 2.5516 72.6929 185.8557 14 H Isotropic = 22.6563 Anisotropy = 9.5324 XX= 19.2369 YX= 1.2169 ZX= 4.9438 XY= -0.6415 YY= 27.6548 ZY= -4.2031 XZ= 6.0621 YZ= -1.2271 ZZ= 21.0772 Eigenvalues: 14.2795 24.6782 29.0112 15 H Isotropic = 28.5032 Anisotropy = 13.2970 XX= 28.7010 YX= -5.1335 ZX= -2.1506 XY= -4.9141 YY= 34.3712 ZY= -0.2557 XZ= -2.2367 YZ= -0.0802 ZZ= 22.4376 Eigenvalues: 21.4683 26.6735 37.3679 16 H Isotropic = 27.3451 Anisotropy = 6.7053 XX= 26.1142 YX= 1.7810 ZX= -2.9683 XY= 1.1944 YY= 27.4798 ZY= -1.2317 XZ= -2.4670 YZ= -3.0787 ZZ= 28.4413 Eigenvalues: 24.3199 25.9000 31.8153 17 H Isotropic = 28.6042 Anisotropy = 8.5027 XX= 27.3416 YX= -1.5239 ZX= -1.3656 XY= -0.8538 YY= 31.0455 ZY= 2.6413 XZ= -1.7135 YZ= 5.7000 ZZ= 27.4254 Eigenvalues: 24.5245 27.0154 34.2726 18 H Isotropic = 25.6621 Anisotropy = 3.1225 XX= 26.9390 YX= -0.3269 ZX= -1.7599 XY= -0.2391 YY= 27.0382 ZY= -0.9674 XZ= -2.1210 YZ= -0.7650 ZZ= 23.0090 Eigenvalues: 22.0469 27.1956 27.7437 19 H Isotropic = 25.0514 Anisotropy = 3.0701 XX= 26.0867 YX= -0.4699 ZX= -1.8285 XY= -0.4806 YY= 26.8736 ZY= -0.9086 XZ= -2.1702 YZ= -1.0413 ZZ= 22.1940 Eigenvalues: 21.1453 26.9108 27.0982 20 H Isotropic = 24.2125 Anisotropy = 5.5266 XX= 26.7276 YX= -2.0814 ZX= -0.4459 XY= -1.2112 YY= 25.4242 ZY= -1.0927 XZ= -2.0904 YZ= -0.5446 ZZ= 20.4857 Eigenvalues: 19.9935 24.7470 27.8969 21 H Isotropic = 24.5886 Anisotropy = 5.5535 XX= 26.8699 YX= 1.4093 ZX= -1.9261 XY= 0.7148 YY= 25.5803 ZY= -1.1404 XZ= -2.3175 YZ= -1.0910 ZZ= 21.3154 Eigenvalues: 20.4913 24.9835 28.2909 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17349 -19.16645 -19.15593 -19.12859 -10.32351 Alpha occ. eigenvalues -- -10.30574 -10.25539 -10.20778 -10.20580 -10.19646 Alpha occ. eigenvalues -- -10.19584 -10.19336 -10.18849 -1.16682 -1.12783 Alpha occ. eigenvalues -- -1.10378 -1.07938 -0.90247 -0.83016 -0.78748 Alpha occ. eigenvalues -- -0.75316 -0.68863 -0.65892 -0.63264 -0.62167 Alpha occ. eigenvalues -- -0.57459 -0.54848 -0.52040 -0.50718 -0.49198 Alpha occ. eigenvalues -- -0.48072 -0.46291 -0.45752 -0.44993 -0.43457 Alpha occ. eigenvalues -- -0.43258 -0.42642 -0.39953 -0.38683 -0.38122 Alpha occ. eigenvalues -- -0.35935 -0.35632 -0.34471 -0.32989 -0.27723 Alpha occ. eigenvalues -- -0.27439 -0.23629 Alpha virt. eigenvalues -- -0.07819 -0.00529 0.01004 0.06520 0.10006 Alpha virt. eigenvalues -- 0.11884 0.12895 0.14848 0.15592 0.17560 Alpha virt. eigenvalues -- 0.18036 0.20380 0.22010 0.22644 0.24905 Alpha virt. eigenvalues -- 0.26912 0.29489 0.30452 0.33841 0.35406 Alpha virt. eigenvalues -- 0.36694 0.37592 0.38734 0.49982 0.58122 Alpha virt. eigenvalues -- 0.59358 0.64641 0.66440 0.69935 0.70253 Alpha virt. eigenvalues -- 0.71715 0.73361 0.75514 0.77507 0.78284 Alpha virt. eigenvalues -- 0.78911 0.80044 0.80815 0.82191 0.83591 Alpha virt. eigenvalues -- 0.84121 0.85782 0.88246 0.91269 0.94437 Alpha virt. eigenvalues -- 0.96197 0.97569 0.97794 0.99803 1.00764 Alpha virt. eigenvalues -- 1.02066 1.03515 1.11243 1.12895 1.16374 Alpha virt. eigenvalues -- 1.18747 1.24571 1.30902 1.32426 1.36901 Alpha virt. eigenvalues -- 1.37680 1.43066 1.44370 1.48372 1.48599 Alpha virt. eigenvalues -- 1.49690 1.52428 1.53043 1.56649 1.57679 Alpha virt. eigenvalues -- 1.61884 1.62392 1.65758 1.66771 1.74209 Alpha virt. eigenvalues -- 1.76321 1.79926 1.84455 1.91591 2.00138 Alpha virt. eigenvalues -- 2.04089 2.05142 2.06064 2.06934 2.08099 Alpha virt. eigenvalues -- 2.13604 2.15065 2.22765 2.23994 2.28698 Alpha virt. eigenvalues -- 2.31981 2.34634 2.39324 2.41523 2.42130 Alpha virt. eigenvalues -- 2.48461 2.58727 2.62810 2.64239 2.66995 Alpha virt. eigenvalues -- 2.76631 2.77640 2.79474 2.81898 2.85108 Alpha virt. eigenvalues -- 2.86140 3.17167 3.20731 3.41688 3.62170 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.469558 2 O -0.508240 3 O -0.479442 4 O -0.456445 5 C -0.382613 6 C 0.674121 7 C 0.355575 8 C 0.262827 9 C -0.084347 10 C -0.164559 11 C -0.130788 12 C -0.112956 13 C -0.119361 14 H 0.294248 15 H 0.270547 16 H 0.205944 17 H 0.206118 18 H 0.144496 19 H 0.169003 20 H 0.171298 21 H 0.154133 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.175311 2 O -0.237693 3 O -0.479442 4 O -0.456445 5 C 0.029449 6 C 0.674121 7 C 0.355575 8 C 0.262827 9 C -0.084347 10 C -0.020063 11 C 0.038214 12 C 0.041177 13 C 0.051937 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2785.8399 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6558 Y= 0.5367 Z= 0.6644 Tot= 1.8631 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H8O4\MILO\03-Oct-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\3_4_Hydroxyphenyl_pyruv ate_4406\\0,1\O,0,1.7842892641,1.6597509565,2.7394132966\O,0,-2.372491 0026,-3.382701574,-1.0451282804\O,0,2.7037448582,0.5698197843,0.997915 5416\O,0,-0.066836051,2.6638065798,1.1804247434\C,0,0.589960338,1.4797 908713,-0.8301838266\C,0,1.8465871056,1.2856082806,1.4582134278\C,0,0. 6991035767,1.902140649,0.613895587\C,0,-1.6194607191,-2.2453502767,-0. 9911929559\C,0,-0.177792923,0.1640206903,-0.8995289983\C,0,-0.22148333 77,-2.2633761249,-0.9456956299\C,0,-2.3004897043,-1.0222069216,-0.9812 918271\C,0,-1.5802662553,0.1659195778,-0.9304101467\C,0,0.4897369929,- 1.065643261,-0.8943130206\H,0,0.9998045001,2.2479404398,2.8106028204\H ,0,-1.7839340085,-4.1531515735,-1.0411683165\H,0,1.5926316748,1.358098 2859,-1.2483957575\H,0,0.0609111336,2.2673132822,-1.374350407\H,0,0.31 19630007,-3.2121105291,-0.9483465792\H,0,-3.3851527074,-1.0233154416,- 1.0157062475\H,0,1.5740604786,-1.0878439623,-0.840666557\H,0,-2.115311 0641,1.1122426166,-0.919927024\\Version=IA64L-G03RevC.02\State=1-A\HF= -644.4157723\RMSD=7.548e-09\Dipole=-0.4030902,-0.2589934,-0.5547141\PG =C01 [X(C9H8O4)]\\@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 1 minutes 5.6 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:00:25 2006.