Entering Gaussian System, Link 0=g03 Initial command: /mf/frisch/g03/l1.exe /gordy/s0/scratch/Gau-985756.inp -scrdir=/gordy/s0/scratch/,17000mw,/gordy/s1/scratch/,17000mw Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /mf/frisch/g03/l1.exe PID= 987227. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.05, 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., Pittsburgh PA, 2003. ****************************************** Gaussian 03: SGI64-G03RevB.05 8-Nov-2003 11-Nov-2003 ****************************************** %chk=test698 -------------------------- #p BVP86/SVP/Auto opt test -------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=18,7=101,11=2,16=1,25=1,30=1,74=418,82=28/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=18,7=101,11=2,16=1,25=1,30=1,74=418,82=28/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Nov 11 00:34:14 2003, MaxMem= 0 cpu: 0.4 (Enter /mf/frisch/g03/l101.exe) ------------------------------------------------ Gaussian Test Job 698 aspirin COSMO optimization ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.83727 -2.30492 0.06419 C -2.74788 -1.28433 -0.22922 C -2.32645 0.0436 -0.22907 C -0.98554 0.3778 0.04307 C -0.09153 -0.6657 0.34558 C -0.51 -1.99326 0.36708 C -0.53096 1.79281 -0.03241 O -1.54153 2.66673 0.2144 O 0.60401 2.16018 -0.30479 O 1.21168 -0.36806 0.77056 C 2.23918 -0.47004 -0.14578 O 2.06657 -0.83888 -1.29057 C 3.53821 -0.06062 0.47973 H -2.16049 -3.34497 0.07172 H -3.78553 -1.5234 -0.45625 H -3.03061 0.84035 -0.45919 H 0.20436 -2.77209 0.62903 H -1.18785 3.57202 0.08398 H 4.3644 -0.30359 -0.19291 H 3.52118 1.02249 0.6623 H 3.67476 -0.55667 1.44785 Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 16 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 IAtSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 16 12 1 1 1 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 IAtSpn= 1 AtZEff= 0.0000000 AtQMom= 0.0000000 AtGFac= 2.7928460 Leave Link 101 at Tue Nov 11 00:34:15 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 estimate D2E/DX2 ! ! R2 R(1,6) 1.3966 estimate D2E/DX2 ! ! R3 R(1,14) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,15) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,16) 1.0879 estimate D2E/DX2 ! ! R8 R(4,5) 1.407 estimate D2E/DX2 ! ! R9 R(4,7) 1.4881 estimate D2E/DX2 ! ! R10 R(5,6) 1.3921 estimate D2E/DX2 ! ! R11 R(5,10) 1.4027 estimate D2E/DX2 ! ! R12 R(6,17) 1.0888 estimate D2E/DX2 ! ! R13 R(7,8) 1.3586 estimate D2E/DX2 ! ! R14 R(7,9) 1.2237 estimate D2E/DX2 ! ! R15 R(8,18) 0.9806 estimate D2E/DX2 ! ! R16 R(10,11) 1.3805 estimate D2E/DX2 ! ! R17 R(11,12) 1.2151 estimate D2E/DX2 ! ! R18 R(11,13) 1.4988 estimate D2E/DX2 ! ! R19 R(13,19) 1.0927 estimate D2E/DX2 ! ! R20 R(13,20) 1.0985 estimate D2E/DX2 ! ! R21 R(13,21) 1.0963 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0875 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.3282 estimate D2E/DX2 ! ! A3 A(6,1,14) 119.5789 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.898 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.2608 estimate D2E/DX2 ! ! A6 A(3,2,15) 119.8411 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.9414 estimate D2E/DX2 ! ! A8 A(2,3,16) 120.148 estimate D2E/DX2 ! ! A9 A(4,3,16) 118.9008 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.066 estimate D2E/DX2 ! ! A11 A(3,4,7) 120.4395 estimate D2E/DX2 ! ! A12 A(5,4,7) 121.467 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.3036 estimate D2E/DX2 ! ! A14 A(4,5,10) 119.8745 estimate D2E/DX2 ! ! A15 A(6,5,10) 118.4866 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.6782 estimate D2E/DX2 ! ! A17 A(1,6,17) 121.0699 estimate D2E/DX2 ! ! A18 A(5,6,17) 119.2499 estimate D2E/DX2 ! ! A19 A(4,7,8) 112.0362 estimate D2E/DX2 ! ! A20 A(4,7,9) 125.4569 estimate D2E/DX2 ! ! A21 A(8,7,9) 122.4953 estimate D2E/DX2 ! ! A22 A(7,8,18) 107.5405 estimate D2E/DX2 ! ! A23 A(5,10,11) 118.3407 estimate D2E/DX2 ! ! A24 A(10,11,12) 122.8247 estimate D2E/DX2 ! ! A25 A(10,11,13) 110.358 estimate D2E/DX2 ! ! A26 A(12,11,13) 126.8164 estimate D2E/DX2 ! ! A27 A(11,13,19) 109.7347 estimate D2E/DX2 ! ! A28 A(11,13,20) 108.9816 estimate D2E/DX2 ! ! A29 A(11,13,21) 110.6641 estimate D2E/DX2 ! ! A30 A(19,13,20) 109.4665 estimate D2E/DX2 ! ! A31 A(19,13,21) 110.4131 estimate D2E/DX2 ! ! A32 A(20,13,21) 107.5347 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.4962 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -179.4043 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.6437 estimate D2E/DX2 ! ! D4 D(14,1,2,15) -0.2568 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.4575 estimate D2E/DX2 ! ! D6 D(2,1,6,17) 178.0173 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 179.3886 estimate D2E/DX2 ! ! D8 D(14,1,6,17) -1.1366 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9895 estimate D2E/DX2 ! ! D10 D(1,2,3,16) 179.8428 estimate D2E/DX2 ! ! D11 D(15,2,3,4) -179.1095 estimate D2E/DX2 ! ! D12 D(15,2,3,16) -0.2563 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -1.468 estimate D2E/DX2 ! ! D14 D(2,3,4,7) 176.6541 estimate D2E/DX2 ! ! D15 D(16,3,4,5) 179.6646 estimate D2E/DX2 ! ! D16 D(16,3,4,7) -2.2132 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.4918 estimate D2E/DX2 ! ! D18 D(3,4,5,10) -172.7586 estimate D2E/DX2 ! ! D19 D(7,4,5,6) -177.61 estimate D2E/DX2 ! ! D20 D(7,4,5,10) 9.1396 estimate D2E/DX2 ! ! D21 D(3,4,7,8) 27.2489 estimate D2E/DX2 ! ! D22 D(3,4,7,9) -151.5346 estimate D2E/DX2 ! ! D23 D(5,4,7,8) -154.6938 estimate D2E/DX2 ! ! D24 D(5,4,7,9) 26.5227 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.9577 estimate D2E/DX2 ! ! D26 D(4,5,6,17) -178.5268 estimate D2E/DX2 ! ! D27 D(10,5,6,1) 174.2992 estimate D2E/DX2 ! ! D28 D(10,5,6,17) -5.1852 estimate D2E/DX2 ! ! D29 D(4,5,10,11) -101.2229 estimate D2E/DX2 ! ! D30 D(6,5,10,11) 85.3377 estimate D2E/DX2 ! ! D31 D(4,7,8,18) -175.9434 estimate D2E/DX2 ! ! D32 D(9,7,8,18) 2.8817 estimate D2E/DX2 ! ! D33 D(5,10,11,12) -1.9655 estimate D2E/DX2 ! ! D34 D(5,10,11,13) 177.72 estimate D2E/DX2 ! ! D35 D(10,11,13,19) 170.4631 estimate D2E/DX2 ! ! D36 D(10,11,13,20) -69.6822 estimate D2E/DX2 ! ! D37 D(10,11,13,21) 48.368 estimate D2E/DX2 ! ! D38 D(12,11,13,19) -9.867 estimate D2E/DX2 ! ! D39 D(12,11,13,20) 109.9877 estimate D2E/DX2 ! ! D40 D(12,11,13,21) -131.9621 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 103 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:34:15 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837270 -2.304918 0.064189 2 6 0 -2.747884 -1.284335 -0.229222 3 6 0 -2.326453 0.043604 -0.229072 4 6 0 -0.985543 0.377801 0.043074 5 6 0 -0.091527 -0.665705 0.345579 6 6 0 -0.509998 -1.993265 0.367077 7 6 0 -0.530963 1.792810 -0.032408 8 8 0 -1.541533 2.666725 0.214398 9 8 0 0.604013 2.160182 -0.304790 10 8 0 1.211685 -0.368063 0.770560 11 6 0 2.239177 -0.470041 -0.145784 12 8 0 2.066567 -0.838884 -1.290572 13 6 0 3.538209 -0.060620 0.479727 14 1 0 -2.160488 -3.344966 0.071725 15 1 0 -3.785529 -1.523396 -0.456247 16 1 0 -3.030609 0.840353 -0.459190 17 1 0 0.204365 -2.772085 0.629032 18 1 0 -1.187850 3.572016 0.083980 19 1 0 4.364396 -0.303594 -0.192912 20 1 0 3.521185 1.022489 0.662296 21 1 0 3.674761 -0.556670 1.447845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398892 0.000000 3 C 2.416786 1.393207 0.000000 4 C 2.814758 2.437763 1.408472 0.000000 5 C 2.411186 2.787352 2.414175 1.407011 0.000000 6 C 1.396610 2.422043 2.793518 2.439893 1.392119 7 C 4.301992 3.797669 2.514395 1.488149 2.525920 8 O 4.982696 4.154872 2.773722 2.361705 3.636594 9 O 5.102266 4.806830 3.615697 2.413416 2.982012 10 O 3.680556 4.185368 3.699615 2.431739 1.402697 11 C 4.475296 5.053792 4.595187 3.339659 2.389959 12 O 4.384583 4.950134 4.604801 3.546026 2.713733 13 C 5.839976 6.443218 5.908259 4.565874 3.682269 14 H 1.089141 2.163748 3.405941 3.903885 3.396180 15 H 2.162717 1.088760 2.153137 3.421081 3.876108 16 H 3.404513 2.155717 1.087933 2.156042 3.399127 17 H 2.169231 3.415520 3.881944 3.417749 2.145865 18 H 5.912740 5.110377 3.720768 3.200877 4.385047 19 H 6.521660 7.179673 6.699949 5.398318 4.502926 20 H 6.335803 6.739248 5.995634 4.594524 4.000249 21 H 5.945869 6.677756 6.259949 4.956314 3.925787 6 7 8 9 10 6 C 0.000000 7 C 3.807150 0.000000 8 O 4.775237 1.358637 0.000000 9 O 4.352418 1.223652 2.264842 0.000000 10 O 2.401722 2.889801 4.135150 2.813835 0.000000 11 C 3.184525 3.578690 4.925729 3.101148 1.380517 12 O 3.274001 3.905886 5.250963 3.479257 2.280517 13 C 4.487291 4.500628 5.771706 3.762571 2.364703 14 H 2.153706 5.391005 6.045155 6.171782 4.552129 15 H 3.409948 4.665732 4.800250 5.732344 5.273708 16 H 3.881441 2.708790 2.450858 3.869917 4.579258 17 H 1.088804 4.670811 5.727193 5.035772 2.610373 18 H 5.613553 1.900164 0.980639 2.314128 4.664052 19 H 5.189247 5.327778 6.623345 4.497021 3.297275 20 H 5.043050 4.182812 5.341839 3.277117 2.697989 21 H 4.554566 5.039774 6.254710 4.458981 2.561452 11 12 13 14 15 11 C 0.000000 12 O 1.215063 0.000000 13 C 1.498791 2.430099 0.000000 14 H 5.260186 5.099440 6.590034 0.000000 15 H 6.123971 5.950771 7.526812 2.497525 0.000000 16 H 5.439301 5.430675 6.696468 4.307653 2.481375 17 H 3.168629 3.299992 4.299867 2.496260 4.319295 18 H 5.304293 5.651253 5.973968 6.985043 5.744825 19 H 2.132248 2.602193 1.092733 7.203755 8.244910 20 H 2.127013 3.065015 1.098520 7.190608 7.817975 21 H 2.146639 3.188238 1.096342 6.611992 7.759900 16 17 18 19 20 16 H 0.000000 17 H 4.969808 0.000000 18 H 3.339578 6.517896 0.000000 19 H 7.487697 4.906618 6.776759 0.000000 20 H 6.649579 5.039960 5.386051 1.789101 0.000000 21 H 7.109883 4.197877 6.523125 1.797701 1.770428 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895827 -2.247320 -0.073608 2 6 0 2.787512 -1.205433 0.202554 3 6 0 2.336423 0.112726 0.203727 4 6 0 0.984497 0.415719 -0.049819 5 6 0 0.109786 -0.648750 -0.335236 6 6 0 0.557590 -1.966684 -0.358011 7 6 0 0.499427 1.820487 0.027145 8 8 0 1.486393 2.715811 -0.237782 9 8 0 -0.639388 2.163447 0.314900 10 8 0 -1.205877 -0.382073 -0.742020 11 6 0 -2.217258 -0.503346 0.189768 12 8 0 -2.019624 -0.863625 1.333235 13 6 0 -3.534196 -0.125632 -0.417998 14 1 0 2.242164 -3.279893 -0.082078 15 1 0 3.833483 -1.420287 0.415112 16 1 0 3.025819 0.925960 0.420478 17 1 0 -0.142879 -2.762350 -0.606512 18 1 0 1.114431 3.613473 -0.105497 19 1 0 -4.344757 -0.384337 0.267661 20 1 0 -3.544171 0.956844 -0.604795 21 1 0 -3.673777 -0.628503 -1.382157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0823315 0.7380782 0.4798206 Leave Link 202 at Tue Nov 11 00:34:15 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.6885775357 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:34:16 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70959200000 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:35:16 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:35:17 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.580618620127 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Nov 11 00:35:20 2003, MaxMem= 12582912 cpu: 2.8 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -647.934247523689 DIIS: error= 2.42D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -647.934247523689 IErMin= 1 ErrMin= 2.42D-02 ErrMax= 2.42D-02 EMaxC= 1.00D-01 BMatC= 3.65D-01 BMatP= 3.65D-01 IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.149 Goal= None Shift= 0.000 GapD= 0.149 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.76D-03 MaxDP=2.36D-01 OVMax= 3.56D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 4.36D-03 CP: 9.82D-01 E= -647.904736677895 Delta-E= 0.029510845795 Rises=F Damp=T DIIS: error= 1.68D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -647.934247523689 IErMin= 2 ErrMin= 1.68D-02 ErrMax= 1.68D-02 EMaxC= 1.00D-01 BMatC= 1.49D-01 BMatP= 3.65D-01 IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01 Coeff-Com: 0.369D+00 0.631D+00 Coeff-En: 0.530D+00 0.470D+00 Coeff: 0.396D+00 0.604D+00 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=3.20D-03 MaxDP=9.64D-02 DE= 2.95D-02 OVMax= 2.50D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.62D-03 CP: 9.74D-01 5.80D-01 E= -648.141545344242 Delta-E= -0.236808666348 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.141545344242 IErMin= 2 ErrMin= 1.68D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 1.49D-01 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.206D+00 0.461D+00 0.333D+00 Coeff-En: 0.994D-01 0.126D+00 0.775D+00 Coeff: 0.188D+00 0.403D+00 0.409D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.28D-03 MaxDP=7.06D-02 DE=-2.37D-01 OVMax= 1.63D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 1.04D-03 CP: 9.84D-01 7.00D-01 2.56D-01 E= -648.252112670247 Delta-E= -0.110567326005 Rises=F Damp=F DIIS: error= 8.27D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.252112670247 IErMin= 4 ErrMin= 8.27D-03 ErrMax= 8.27D-03 EMaxC= 1.00D-01 BMatC= 2.60D-02 BMatP= 1.45D-01 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.27D-02 Coeff-Com: 0.956D-01 0.173D+00 0.289D+00 0.442D+00 Coeff-En: 0.000D+00 0.000D+00 0.189D+00 0.811D+00 Coeff: 0.877D-01 0.159D+00 0.281D+00 0.472D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.34D-04 MaxDP=2.43D-02 DE=-1.11D-01 OVMax= 5.06D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 2.86D-04 CP: 9.83D-01 6.25D-01 4.28D-01 6.30D-01 E= -648.271769816260 Delta-E= -0.019657146013 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.271769816260 IErMin= 5 ErrMin= 1.65D-03 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 2.60D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 Coeff-Com: 0.269D-01 0.409D-01 0.121D+00 0.299D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.238D-01 0.976D+00 Coeff: 0.265D-01 0.402D-01 0.119D+00 0.295D+00 0.519D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=7.10D-03 DE=-1.97D-02 OVMax= 1.03D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 1.49D-04 CP: 9.82D-01 6.38D-01 4.16D-01 6.41D-01 5.48D-01 E= -648.272717855262 Delta-E= -0.000948039002 Rises=F Damp=F DIIS: error= 6.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.272717855262 IErMin= 6 ErrMin= 6.44D-04 ErrMax= 6.44D-04 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 Coeff-Com: 0.531D-02 0.548D-02 0.380D-01 0.116D+00 0.314D+00 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.758D-01 0.924D+00 Coeff: 0.527D-02 0.545D-02 0.378D-01 0.115D+00 0.312D+00 0.524D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.35D-05 MaxDP=2.06D-03 DE=-9.48D-04 OVMax= 6.01D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 4.85D-05 CP: 9.82D-01 6.39D-01 4.15D-01 6.46D-01 6.22D-01 CP: 6.63D-01 E= -648.272788769758 Delta-E= -0.000070914495 Rises=F Damp=F DIIS: error= 4.45D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.272788769758 IErMin= 7 ErrMin= 4.45D-04 ErrMax= 4.45D-04 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 Coeff-Com: 0.513D-03-0.149D-02 0.115D-01 0.428D-01 0.164D+00 0.394D+00 Coeff-Com: 0.388D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.282D+00 Coeff-En: 0.718D+00 Coeff: 0.511D-03-0.148D-02 0.115D-01 0.426D-01 0.163D+00 0.394D+00 Coeff: 0.390D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=1.08D-03 DE=-7.09D-05 OVMax= 2.74D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 1.80D-05 CP: 9.82D-01 6.39D-01 4.18D-01 6.50D-01 6.18D-01 CP: 7.08D-01 4.28D-01 E= -648.272823278694 Delta-E= -0.000034508936 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.272823278694 IErMin= 8 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 3.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.777D-04-0.158D-02 0.387D-02 0.162D-01 0.794D-01 0.222D+00 Coeff-Com: 0.291D+00 0.389D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.964D-01 0.904D+00 Coeff: -0.776D-04-0.157D-02 0.386D-02 0.162D-01 0.793D-01 0.222D+00 Coeff: 0.290D+00 0.390D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=4.81D-04 DE=-3.45D-05 OVMax= 8.05D-04 Cycle 9 Pass 0 IDiag 1: RMSU= 4.82D-06 CP: 9.82D-01 6.38D-01 4.18D-01 6.48D-01 6.20D-01 CP: 6.98D-01 4.79D-01 4.50D-01 E= -648.272827305508 Delta-E= -0.000004026814 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.272827305508 IErMin= 9 ErrMin= 3.00D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 4.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-04-0.964D-03 0.160D-02 0.706D-02 0.397D-01 0.117D+00 Coeff-Com: 0.165D+00 0.273D+00 0.398D+00 Coeff: -0.561D-04-0.964D-03 0.160D-02 0.706D-02 0.397D-01 0.117D+00 Coeff: 0.165D+00 0.273D+00 0.398D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=1.23D-04 DE=-4.03D-06 OVMax= 2.46D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -648.272788493090 Delta-E= 0.000038812418 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.272788493090 IErMin= 1 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=1.23D-04 DE= 3.88D-05 OVMax= 3.64D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -648.272788244370 Delta-E= 0.000000248720 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.272788493090 IErMin= 1 ErrMin= 1.47D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D+00 0.333D+00 Coeff: 0.667D+00 0.333D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=1.18D-04 DE= 2.49D-07 OVMax= 3.01D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 1.00D+00 9.00D-01 E= -648.272788660318 Delta-E= -0.000000415948 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.272788660318 IErMin= 3 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.220D+00 0.677D+00 Coeff: 0.103D+00 0.220D+00 0.677D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=5.31D-05 DE=-4.16D-07 OVMax= 8.83D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 9.11D-01 8.43D-01 E= -648.272788679233 Delta-E= -0.000000018915 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.272788679233 IErMin= 4 ErrMin= 8.20D-06 ErrMax= 8.20D-06 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01 0.132D+00 0.506D+00 0.348D+00 Coeff: 0.135D-01 0.132D+00 0.506D+00 0.348D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=2.95D-05 DE=-1.89D-08 OVMax= 4.67D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 9.21D-01 8.28D-01 3.86D-01 E= -648.272788693098 Delta-E= -0.000000013865 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.272788693098 IErMin= 5 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.751D-01 0.301D+00 0.255D+00 0.371D+00 Coeff: -0.245D-02 0.751D-01 0.301D+00 0.255D+00 0.371D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=6.50D-06 DE=-1.39D-08 OVMax= 1.32D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 9.21D-01 8.35D-01 4.11D-01 4.68D-01 E= -648.272788694547 Delta-E= -0.000000001448 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.272788694547 IErMin= 6 ErrMin= 4.28D-07 ErrMax= 4.28D-07 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.309D-01 0.122D+00 0.111D+00 0.212D+00 0.527D+00 Coeff: -0.209D-02 0.309D-01 0.122D+00 0.111D+00 0.212D+00 0.527D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=1.95D-06 DE=-1.45D-09 OVMax= 3.17D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 9.21D-01 8.31D-01 4.06D-01 4.81D-01 CP: 5.91D-01 E= -648.272788694596 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.272788694596 IErMin= 7 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 6.48D-12 BMatP= 5.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.160D-01 0.622D-01 0.582D-01 0.117D+00 0.342D+00 Coeff-Com: 0.405D+00 Coeff: -0.127D-02 0.160D-01 0.622D-01 0.582D-01 0.117D+00 0.342D+00 Coeff: 0.405D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=4.65D-07 DE=-4.96D-11 OVMax= 6.51D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 9.85D-09 CP: 1.00D+00 9.21D-01 8.31D-01 4.06D-01 4.79D-01 CP: 6.15D-01 7.19D-01 E= -648.272788694521 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -648.272788694596 IErMin= 8 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 7.82D-13 BMatP= 6.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-03 0.645D-02 0.244D-01 0.239D-01 0.484D-01 0.156D+00 Coeff-Com: 0.279D+00 0.462D+00 Coeff: -0.533D-03 0.645D-02 0.244D-01 0.239D-01 0.484D-01 0.156D+00 Coeff: 0.279D+00 0.462D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.56D-09 MaxDP=2.22D-07 DE= 7.55D-11 OVMax= 3.60D-07 SCF Done: E(RB-VWN5+P8) = -648.272788695 A.U. after 17 cycles Convg = 0.5562D-08 -V/T = 2.0098 S**2 = 0.0000 KE= 6.419728548305D+02 PE=-3.064931416901D+03 EE= 9.989971958405D+02 Leave Link 502 at Tue Nov 11 00:38:22 2003, MaxMem= 12582912 cpu: 181.6 (Enter /mf/frisch/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.83105 -18.82775 -18.77144 -18.76312 -10.04389 Alpha occ. eigenvalues -- -10.03475 -9.99191 -9.94344 -9.93718 -9.93675 Alpha occ. eigenvalues -- -9.93253 -9.93118 -9.92200 -1.00950 -1.00348 Alpha occ. eigenvalues -- -0.92088 -0.91646 -0.79366 -0.70859 -0.70268 Alpha occ. eigenvalues -- -0.66646 -0.61016 -0.57899 -0.55938 -0.51514 Alpha occ. eigenvalues -- -0.47866 -0.44513 -0.43736 -0.43255 -0.42487 Alpha occ. eigenvalues -- -0.41856 -0.40532 -0.40218 -0.39522 -0.36525 Alpha occ. eigenvalues -- -0.36181 -0.35408 -0.34380 -0.33705 -0.32837 Alpha occ. eigenvalues -- -0.32387 -0.28469 -0.27070 -0.25170 -0.24045 Alpha occ. eigenvalues -- -0.23387 -0.22617 Alpha virt. eigenvalues -- -0.08704 -0.05405 -0.03101 -0.00228 0.02680 Alpha virt. eigenvalues -- 0.04308 0.06115 0.07928 0.09487 0.09604 Alpha virt. eigenvalues -- 0.11257 0.11778 0.12660 0.13467 0.17633 Alpha virt. eigenvalues -- 0.19055 0.20340 0.22093 0.23778 0.25395 Alpha virt. eigenvalues -- 0.26198 0.27151 0.29084 0.30911 0.31557 Alpha virt. eigenvalues -- 0.35781 0.36175 0.38685 0.40676 0.40899 Alpha virt. eigenvalues -- 0.41200 0.42832 0.43881 0.44122 0.45070 Alpha virt. eigenvalues -- 0.46664 0.47095 0.48561 0.48671 0.50474 Alpha virt. eigenvalues -- 0.52422 0.53404 0.55198 0.55847 0.57420 Alpha virt. eigenvalues -- 0.58249 0.58981 0.59717 0.60581 0.61057 Alpha virt. eigenvalues -- 0.61224 0.62014 0.63151 0.65013 0.65813 Alpha virt. eigenvalues -- 0.66402 0.67690 0.69647 0.70461 0.73681 Alpha virt. eigenvalues -- 0.74584 0.77419 0.78894 0.82936 0.85183 Alpha virt. eigenvalues -- 0.87771 0.89675 0.91024 0.92880 0.95284 Alpha virt. eigenvalues -- 0.98599 1.01713 1.04635 1.07020 1.08404 Alpha virt. eigenvalues -- 1.12155 1.12950 1.14512 1.15548 1.16725 Alpha virt. eigenvalues -- 1.19497 1.20849 1.20962 1.21823 1.23655 Alpha virt. eigenvalues -- 1.27523 1.30456 1.31629 1.35110 1.36920 Alpha virt. eigenvalues -- 1.43346 1.44899 1.49714 1.51116 1.52133 Alpha virt. eigenvalues -- 1.54573 1.55795 1.58025 1.59922 1.60531 Alpha virt. eigenvalues -- 1.62228 1.62742 1.64319 1.66575 1.66753 Alpha virt. eigenvalues -- 1.67419 1.69529 1.71341 1.71572 1.72337 Alpha virt. eigenvalues -- 1.74913 1.75297 1.77457 1.82868 1.83785 Alpha virt. eigenvalues -- 1.85881 1.86614 1.86860 1.89842 1.92141 Alpha virt. eigenvalues -- 1.93477 1.95840 1.97586 2.02011 2.02613 Alpha virt. eigenvalues -- 2.04809 2.07050 2.07929 2.13079 2.15706 Alpha virt. eigenvalues -- 2.18701 2.20245 2.21061 2.22911 2.25252 Alpha virt. eigenvalues -- 2.28206 2.30438 2.37779 2.40235 2.41830 Alpha virt. eigenvalues -- 2.44706 2.45497 2.51351 2.51424 2.54785 Alpha virt. eigenvalues -- 2.55313 2.59285 2.60952 2.62426 2.63727 Alpha virt. eigenvalues -- 2.66029 2.69565 2.72974 2.74979 2.77410 Alpha virt. eigenvalues -- 2.78636 2.81053 2.84088 2.86064 2.87931 Alpha virt. eigenvalues -- 2.93469 2.95649 2.99515 3.06460 3.08024 Alpha virt. eigenvalues -- 3.08529 3.11853 3.21344 3.30678 3.38133 Alpha virt. eigenvalues -- 3.46599 3.50289 3.53067 3.59410 3.66910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226260 0.187609 0.129440 -0.174031 0.159596 0.166755 2 C 0.187609 5.167601 0.228647 0.111149 -0.174842 0.122185 3 C 0.129440 0.228647 5.156126 0.200397 0.101780 -0.144485 4 C -0.174031 0.111149 0.200397 5.867701 0.174947 0.057712 5 C 0.159596 -0.174842 0.101780 0.174947 5.153010 0.270143 6 C 0.166755 0.122185 -0.144485 0.057712 0.270143 5.177584 7 C -0.002185 0.015772 -0.051511 0.105305 -0.091771 0.018560 8 O -0.000033 0.000981 0.009474 -0.153569 -0.000282 -0.000016 9 O -0.000044 -0.000009 0.002042 -0.103029 -0.005189 0.000549 10 O 0.006933 -0.000134 0.004463 -0.075986 0.312248 -0.059415 11 C -0.000233 0.000120 -0.000206 -0.006975 -0.023642 -0.008166 12 O -0.000861 0.000077 -0.000358 -0.001415 0.019101 0.003545 13 C -0.000009 0.000002 0.000018 -0.000052 0.007748 -0.000226 14 H 0.436490 -0.074414 0.014811 -0.001387 0.015404 -0.068265 15 H -0.078581 0.445624 -0.074802 0.016813 -0.001481 0.015368 16 H 0.015755 -0.071637 0.444195 -0.072198 0.016796 -0.002052 17 H -0.081590 0.015832 -0.002425 0.022268 -0.071893 0.440228 18 H 0.000007 -0.000001 -0.001029 0.020430 -0.000042 0.000005 19 H -0.000001 0.000000 -0.000001 -0.000015 -0.000202 0.000042 20 H 0.000001 0.000000 0.000001 -0.000071 -0.000476 0.000003 21 H 0.000006 0.000000 -0.000001 -0.000030 0.000053 -0.000010 7 8 9 10 11 12 1 C -0.002185 -0.000033 -0.000044 0.006933 -0.000233 -0.000861 2 C 0.015772 0.000981 -0.000009 -0.000134 0.000120 0.000077 3 C -0.051511 0.009474 0.002042 0.004463 -0.000206 -0.000358 4 C 0.105305 -0.153569 -0.103029 -0.075986 -0.006975 -0.001415 5 C -0.091771 -0.000282 -0.005189 0.312248 -0.023642 0.019101 6 C 0.018560 -0.000016 0.000549 -0.059415 -0.008166 0.003545 7 C 4.795597 0.426464 0.704870 0.003089 0.000908 -0.000931 8 O 0.426464 7.641696 -0.075551 -0.000013 0.000090 0.000000 9 O 0.704870 -0.075551 7.640942 -0.005383 0.017340 -0.000923 10 O 0.003089 -0.000013 -0.005383 7.964405 0.275011 -0.081354 11 C 0.000908 0.000090 0.017340 0.275011 4.593096 0.680496 12 O -0.000931 0.000000 -0.000923 -0.081354 0.680496 7.639447 13 C -0.001513 -0.000003 -0.003782 -0.107544 0.360622 -0.079546 14 H 0.000039 0.000000 0.000000 -0.000108 -0.000033 -0.000004 15 H -0.000247 -0.000016 0.000001 0.000006 0.000002 0.000000 16 H -0.019448 0.013338 0.000204 -0.000086 -0.000015 0.000002 17 H -0.000153 0.000002 0.000009 -0.003373 0.000788 -0.000265 18 H -0.009967 0.294193 0.008971 0.000020 -0.000029 0.000000 19 H 0.000041 0.000000 0.000007 0.005131 0.000600 0.006697 20 H 0.000322 0.000006 0.004249 0.002197 0.005801 0.000676 21 H 0.000048 0.000000 0.000032 0.007159 0.002451 0.002468 13 14 15 16 17 18 1 C -0.000009 0.436490 -0.078581 0.015755 -0.081590 0.000007 2 C 0.000002 -0.074414 0.445624 -0.071637 0.015832 -0.000001 3 C 0.000018 0.014811 -0.074802 0.444195 -0.002425 -0.001029 4 C -0.000052 -0.001387 0.016813 -0.072198 0.022268 0.020430 5 C 0.007748 0.015404 -0.001481 0.016796 -0.071893 -0.000042 6 C -0.000226 -0.068265 0.015368 -0.002052 0.440228 0.000005 7 C -0.001513 0.000039 -0.000247 -0.019448 -0.000153 -0.009967 8 O -0.000003 0.000000 -0.000016 0.013338 0.000002 0.294193 9 O -0.003782 0.000000 0.000001 0.000204 0.000009 0.008971 10 O -0.107544 -0.000108 0.000006 -0.000086 -0.003373 0.000020 11 C 0.360622 -0.000033 0.000002 -0.000015 0.000788 -0.000029 12 O -0.079546 -0.000004 0.000000 0.000002 -0.000265 0.000000 13 C 4.777414 -0.000001 0.000000 -0.000001 -0.000771 0.000001 14 H -0.000001 0.694058 -0.013014 -0.000330 -0.013457 0.000000 15 H 0.000000 -0.013014 0.698534 -0.013318 -0.000277 -0.000003 16 H -0.000001 -0.000330 -0.013318 0.681467 0.000023 -0.000668 17 H -0.000771 -0.013457 -0.000277 0.000023 0.697592 -0.000001 18 H 0.000001 0.000000 -0.000003 -0.000668 -0.000001 0.500609 19 H 0.354757 0.000000 0.000000 0.000000 0.000023 0.000000 20 H 0.350519 0.000000 0.000000 0.000000 0.000015 -0.000002 21 H 0.342936 0.000000 0.000000 0.000000 0.000079 0.000000 19 20 21 1 C -0.000001 0.000001 0.000006 2 C 0.000000 0.000000 0.000000 3 C -0.000001 0.000001 -0.000001 4 C -0.000015 -0.000071 -0.000030 5 C -0.000202 -0.000476 0.000053 6 C 0.000042 0.000003 -0.000010 7 C 0.000041 0.000322 0.000048 8 O 0.000000 0.000006 0.000000 9 O 0.000007 0.004249 0.000032 10 O 0.005131 0.002197 0.007159 11 C 0.000600 0.005801 0.002451 12 O 0.006697 0.000676 0.002468 13 C 0.354757 0.350519 0.342936 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000023 0.000015 0.000079 18 H 0.000000 -0.000002 0.000000 19 H 0.605401 -0.010552 -0.015371 20 H -0.010552 0.583121 -0.010360 21 H -0.015371 -0.010360 0.617453 Mulliken atomic charges: 1 1 C 0.008716 2 C 0.025439 3 C -0.016574 4 C 0.012035 5 C 0.138994 6 C 0.009955 7 C 0.106711 8 O -0.156759 9 O -0.185305 10 O -0.247264 11 C 0.101976 12 O -0.186852 13 C -0.000569 14 H 0.010209 15 H 0.005389 16 H 0.007972 17 H -0.002655 18 H 0.187504 19 H 0.053442 20 H 0.074549 21 H 0.053086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018926 2 C 0.030828 3 C -0.008602 4 C 0.012035 5 C 0.138994 6 C 0.007300 7 C 0.106711 8 O 0.030745 9 O -0.185305 10 O -0.247264 11 C 0.101976 12 O -0.186852 13 C 0.180508 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): = 2323.4856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5125 Y= 0.0654 Z= -1.7641 Tot= 2.3247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3513 YY= -62.1604 ZZ= -79.0210 XY= 0.4322 XZ= 6.3853 YZ= 2.1226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1596 YY= 6.3505 ZZ= -10.5100 XY= 0.4322 XZ= 6.3853 YZ= 2.1226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.5881 YYY= 39.1927 ZZZ= -2.0169 XYY= 15.9673 XXY= -1.9458 XXZ= -3.0735 XZZ= -1.9381 YZZ= 11.3730 YYZ= -4.7503 XYZ= -1.9243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1568.4598 YYYY= -824.6942 ZZZZ= -187.9140 XXXY= -7.0036 XXXZ= 32.3210 YYYX= 54.3094 YYYZ= -0.7503 ZZZX= 3.7853 ZZZY= 1.2355 XXYY= -452.0048 XXZZ= -340.3895 YYZZ= -215.8152 XXYZ= 7.1267 YYXZ= 10.7125 ZZXY= 7.2986 N-N= 7.756885775357D+02 E-N=-3.064931418825D+03 KE= 6.419728548305D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 00:38:23 2003, MaxMem= 12582912 cpu: 1.3 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:38:25 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:38:25 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:38:54 2003, MaxMem= 12582912 cpu: 29.0 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.95058775D-01 2.57309324D-02-6.94061170D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552444 0.001352974 0.000662509 2 6 0.000835932 -0.000759705 -0.000159726 3 6 0.001593323 -0.000671091 0.000410210 4 6 -0.002114941 0.002091107 -0.001382832 5 6 0.015563527 0.005338860 0.006465038 6 6 -0.002721882 -0.001830543 -0.001558011 7 6 0.010252814 0.005163815 -0.002089038 8 8 -0.005760038 -0.000278832 0.000320198 9 8 -0.004888259 -0.000548027 0.002611470 10 8 -0.008081475 -0.001605170 0.000517646 11 6 -0.004298616 -0.003538252 -0.014965361 12 8 0.001594624 0.001727505 0.008107833 13 6 -0.002205510 -0.000170428 -0.000099629 14 1 -0.002434322 -0.007429958 -0.000005443 15 1 -0.007373807 -0.001785632 -0.001660523 16 1 -0.004300172 0.006052425 -0.001061034 17 1 0.004999975 -0.004549328 0.001523027 18 1 0.003436269 -0.000640539 -0.000629583 19 1 0.005022851 -0.001631584 -0.004741891 20 1 -0.000555245 0.006475914 0.001151386 21 1 0.000882509 -0.002763510 0.006583754 ------------------------------------------------------------------- Cartesian Forces: Max 0.015563527 RMS 0.004590093 Leave Link 716 at Tue Nov 11 00:38:54 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008524820 RMS 0.003246174 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00782 0.00923 0.01053 0.01343 0.01656 Eigenvalues --- 0.01662 0.01950 0.02007 0.02049 0.02077 Eigenvalues --- 0.02118 0.02123 0.02140 0.02150 0.02165 Eigenvalues --- 0.02239 0.07356 0.07602 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22484 0.24448 0.24834 Eigenvalues --- 0.24986 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.32505 0.33653 0.33846 0.34090 Eigenvalues --- 0.34499 0.34912 0.34951 0.34956 0.35053 Eigenvalues --- 0.41211 0.41854 0.44951 0.45176 0.45292 Eigenvalues --- 0.46234 0.46864 0.49008 0.51261 0.53224 Eigenvalues --- 0.93783 0.976041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.68755380D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08504375 RMS(Int)= 0.00319467 Iteration 2 RMS(Cart)= 0.00498466 RMS(Int)= 0.00010936 Iteration 3 RMS(Cart)= 0.00001506 RMS(Int)= 0.00010894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64352 0.00664 0.00000 0.01461 0.01455 2.65807 R2 2.63921 0.00644 0.00000 0.01400 0.01400 2.65321 R3 2.05818 0.00782 0.00000 0.02216 0.02216 2.08034 R4 2.63278 0.00761 0.00000 0.01620 0.01615 2.64893 R5 2.05746 0.00777 0.00000 0.02198 0.02198 2.07944 R6 2.66163 0.00527 0.00000 0.01164 0.01165 2.67328 R7 2.05589 0.00744 0.00000 0.02100 0.02100 2.07690 R8 2.65886 0.00582 0.00000 0.01275 0.01280 2.67167 R9 2.81219 0.00443 0.00000 0.01303 0.01303 2.82523 R10 2.63072 0.00852 0.00000 0.01795 0.01800 2.64873 R11 2.65071 -0.00847 0.00000 -0.01859 -0.01859 2.63212 R12 2.05754 0.00690 0.00000 0.01954 0.01954 2.07708 R13 2.56745 0.00108 0.00000 0.00201 0.00201 2.56946 R14 2.31237 -0.00528 0.00000 -0.00561 -0.00561 2.30676 R15 1.85314 0.00073 0.00000 0.00142 0.00142 1.85456 R16 2.60880 0.00297 0.00000 0.00601 0.00601 2.61481 R17 2.29614 -0.00839 0.00000 -0.00856 -0.00856 2.28758 R18 2.83230 0.00445 0.00000 0.01354 0.01354 2.84584 R19 2.06497 0.00708 0.00000 0.02031 0.02031 2.08528 R20 2.07590 0.00658 0.00000 0.01925 0.01925 2.09515 R21 2.07179 0.00717 0.00000 0.02081 0.02081 2.09259 A1 2.09592 -0.00006 0.00000 0.00031 0.00028 2.09620 A2 2.10012 -0.00010 0.00000 -0.00086 -0.00089 2.09924 A3 2.08705 0.00016 0.00000 0.00073 0.00070 2.08775 A4 2.09261 -0.00026 0.00000 -0.00084 -0.00089 2.09173 A5 2.09895 0.00005 0.00000 -0.00009 -0.00006 2.09888 A6 2.09162 0.00021 0.00000 0.00092 0.00094 2.09257 A7 2.11083 0.00012 0.00000 0.00010 0.00010 2.11093 A8 2.09698 0.00081 0.00000 0.00535 0.00531 2.10229 A9 2.07521 -0.00092 0.00000 -0.00523 -0.00526 2.06995 A10 2.06064 0.00083 0.00000 0.00235 0.00247 2.06311 A11 2.10207 0.00175 0.00000 0.00748 0.00741 2.10948 A12 2.12000 -0.00258 0.00000 -0.00961 -0.00968 2.11032 A13 2.11715 -0.00074 0.00000 -0.00200 -0.00227 2.11488 A14 2.09221 -0.00226 0.00000 -0.00693 -0.00747 2.08474 A15 2.06798 0.00312 0.00000 0.01446 0.01396 2.08194 A16 2.08878 0.00011 0.00000 0.00046 0.00056 2.08934 A17 2.11307 0.00055 0.00000 0.00352 0.00346 2.11653 A18 2.08130 -0.00067 0.00000 -0.00394 -0.00400 2.07731 A19 1.95540 -0.00023 0.00000 -0.00081 -0.00084 1.95456 A20 2.18964 0.00142 0.00000 0.00567 0.00564 2.19527 A21 2.13795 -0.00118 0.00000 -0.00458 -0.00461 2.13333 A22 1.87694 -0.00642 0.00000 -0.03923 -0.03923 1.83770 A23 2.06544 -0.00273 0.00000 -0.01077 -0.01077 2.05467 A24 2.14370 0.00145 0.00000 0.00570 0.00569 2.14938 A25 1.92611 -0.00229 0.00000 -0.00904 -0.00905 1.91706 A26 2.21336 0.00084 0.00000 0.00328 0.00327 2.21663 A27 1.91523 -0.00060 0.00000 -0.00316 -0.00316 1.91207 A28 1.90209 -0.00067 0.00000 -0.00510 -0.00511 1.89698 A29 1.93145 0.00062 0.00000 0.00425 0.00426 1.93571 A30 1.91055 0.00046 0.00000 0.00185 0.00184 1.91239 A31 1.92707 0.00036 0.00000 0.00406 0.00406 1.93113 A32 1.87684 -0.00015 0.00000 -0.00199 -0.00199 1.87485 D1 0.00866 -0.00019 0.00000 -0.00819 -0.00821 0.00045 D2 -3.13120 -0.00015 0.00000 -0.00620 -0.00621 -3.13741 D3 3.13537 0.00012 0.00000 0.00548 0.00550 3.14088 D4 -0.00448 0.00016 0.00000 0.00747 0.00750 0.00302 D5 -0.02544 0.00041 0.00000 0.01734 0.01739 -0.00805 D6 3.10699 0.00047 0.00000 0.02121 0.02133 3.12832 D7 3.13092 0.00010 0.00000 0.00379 0.00378 3.13470 D8 -0.01984 0.00016 0.00000 0.00766 0.00772 -0.01211 D9 0.01727 -0.00005 0.00000 -0.00242 -0.00245 0.01482 D10 3.13885 0.00023 0.00000 0.01079 0.01086 -3.13348 D11 -3.12605 -0.00009 0.00000 -0.00440 -0.00444 -3.13049 D12 -0.00447 0.00019 0.00000 0.00881 0.00887 0.00440 D13 -0.02562 0.00007 0.00000 0.00369 0.00374 -0.02188 D14 3.08320 0.00016 0.00000 0.01109 0.01122 3.09441 D15 3.13574 -0.00022 0.00000 -0.00948 -0.00945 3.12629 D16 -0.03863 -0.00014 0.00000 -0.00208 -0.00197 -0.04060 D17 0.00858 0.00014 0.00000 0.00565 0.00561 0.01419 D18 -3.01521 -0.00138 0.00000 -0.05072 -0.05042 -3.06563 D19 -3.09988 -0.00003 0.00000 -0.00217 -0.00221 -3.10209 D20 0.15952 -0.00155 0.00000 -0.05854 -0.05824 0.10128 D21 0.47558 -0.00120 0.00000 -0.09283 -0.09283 0.38276 D22 -2.64478 -0.00143 0.00000 -0.10681 -0.10684 -2.75161 D23 -2.69992 -0.00105 0.00000 -0.08493 -0.08490 -2.78482 D24 0.46291 -0.00127 0.00000 -0.09891 -0.09891 0.36399 D25 0.01672 -0.00038 0.00000 -0.01616 -0.01617 0.00054 D26 -3.11588 -0.00044 0.00000 -0.02000 -0.02006 -3.13594 D27 3.04210 0.00077 0.00000 0.03806 0.03836 3.08046 D28 -0.09050 0.00071 0.00000 0.03422 0.03447 -0.05603 D29 -1.76667 0.00070 0.00000 0.03090 0.03099 -1.73569 D30 1.48942 -0.00054 0.00000 -0.02283 -0.02292 1.46650 D31 -3.07079 -0.00037 0.00000 -0.01625 -0.01622 -3.08701 D32 0.05030 -0.00012 0.00000 -0.00261 -0.00264 0.04765 D33 -0.03430 -0.00207 0.00000 -0.08752 -0.08751 -0.12182 D34 3.10180 -0.00221 0.00000 -0.09692 -0.09693 3.00487 D35 2.97514 0.00025 0.00000 0.00442 0.00441 2.97955 D36 -1.21618 0.00004 0.00000 0.00166 0.00166 -1.21452 D37 0.84418 -0.00020 0.00000 -0.00138 -0.00138 0.84280 D38 -0.17221 0.00011 0.00000 -0.00545 -0.00545 -0.17766 D39 1.91965 -0.00010 0.00000 -0.00821 -0.00820 1.91145 D40 -2.30317 -0.00034 0.00000 -0.01124 -0.01124 -2.31441 Item Value Threshold Converged? Maximum Force 0.008525 0.000450 NO RMS Force 0.003246 0.000300 NO Maximum Displacement 0.411796 0.001800 NO RMS Displacement 0.087515 0.001200 NO Predicted change in Energy=-1.981328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:38:55 2003, MaxMem= 12582912 cpu: 0.5 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860462 -2.320661 0.052514 2 6 0 -2.753393 -1.281014 -0.264202 3 6 0 -2.311169 0.048991 -0.243451 4 6 0 -0.969527 0.364643 0.075233 5 6 0 -0.092307 -0.695793 0.398885 6 6 0 -0.529320 -2.027536 0.389267 7 6 0 -0.484723 1.778423 0.038449 8 8 0 -1.505066 2.669669 0.154074 9 8 0 0.677044 2.131501 -0.086877 10 8 0 1.208670 -0.408529 0.805079 11 6 0 2.216159 -0.517970 -0.137048 12 8 0 2.037938 -0.964549 -1.247990 13 6 0 3.506471 0.011925 0.430583 14 1 0 -2.200384 -3.367648 0.039089 15 1 0 -3.798235 -1.507581 -0.524657 16 1 0 -3.002335 0.869593 -0.481790 17 1 0 0.181310 -2.823843 0.651984 18 1 0 -1.087716 3.553635 0.067191 19 1 0 4.337430 -0.227681 -0.254813 20 1 0 3.421058 1.111860 0.540458 21 1 0 3.697267 -0.407997 1.437307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406593 0.000000 3 C 2.430223 1.401751 0.000000 4 C 2.829336 2.450629 1.414637 0.000000 5 C 2.426220 2.804202 2.427065 1.413786 0.000000 6 C 1.404017 2.435327 2.808431 2.452534 1.401646 7 C 4.323812 3.820813 2.531068 1.495045 2.530938 8 O 5.004000 4.164273 2.770520 2.367734 3.658163 9 O 5.126414 4.841962 3.645652 2.420591 2.970094 10 O 3.693531 4.195537 3.701081 2.423842 1.392858 11 C 4.461443 5.029399 4.563931 3.312501 2.376523 12 O 4.327572 4.901515 4.577237 3.544365 2.705989 13 C 5.864117 6.429643 5.856674 4.503914 3.667843 14 H 1.100867 2.179873 3.430091 3.930179 3.422316 15 H 2.179263 1.100392 2.171027 3.444805 3.904591 16 H 3.430318 2.175874 1.099047 2.167385 3.419691 17 H 2.186638 3.439796 3.907356 3.438533 2.160445 18 H 5.924923 5.124269 3.725032 3.191191 4.377042 19 H 6.548961 7.168638 6.654363 5.350100 4.502113 20 H 6.317812 6.670620 5.882400 4.477947 3.953655 21 H 6.038566 6.728172 6.255804 4.922518 3.939799 6 7 8 9 10 6 C 0.000000 7 C 3.822353 0.000000 8 O 4.803242 1.359702 0.000000 9 O 4.356560 1.220685 2.260373 0.000000 10 O 2.411367 2.870202 4.154934 2.744079 0.000000 11 C 3.177020 3.549504 4.908494 3.064489 1.383696 12 O 3.225115 3.942416 5.265568 3.575717 2.282967 13 C 4.522025 4.382227 5.679398 3.572958 2.365781 14 H 2.170479 5.424531 6.078312 6.207745 4.578730 15 H 3.433863 4.700454 4.813389 5.784694 5.295772 16 H 3.907416 2.726718 2.426193 3.909757 4.584996 17 H 1.099145 4.690509 5.768055 5.034591 2.629191 18 H 5.618275 1.875048 0.981390 2.271690 4.638600 19 H 5.228726 5.231024 6.534262 4.358024 3.308356 20 H 5.048183 3.993926 5.181000 2.993800 2.697456 21 H 4.646001 4.922019 6.179238 4.230123 2.567650 11 12 13 14 15 11 C 0.000000 12 O 1.210533 0.000000 13 C 1.505954 2.434686 0.000000 14 H 5.259044 5.039328 6.644017 0.000000 15 H 6.107578 5.905845 7.521975 2.516105 0.000000 16 H 5.410810 5.418071 6.628166 4.343806 2.507240 17 H 3.174939 3.242521 4.375762 2.518695 4.353596 18 H 5.247406 5.649195 5.812256 7.010205 5.771751 19 H 2.144277 2.610946 1.103481 7.258704 8.240146 20 H 2.137087 3.069698 1.108704 7.205413 7.753330 21 H 2.164339 3.205299 1.107353 6.745133 7.825658 16 17 18 19 20 16 H 0.000000 17 H 5.006247 0.000000 18 H 3.342339 6.528755 0.000000 19 H 7.424802 4.983541 6.620743 0.000000 20 H 6.508738 5.098840 5.149300 1.807363 0.000000 21 H 7.085184 4.337626 6.361431 1.818128 1.786223 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993407 -2.180703 -0.097986 2 6 0 2.835539 -1.098970 0.216926 3 6 0 2.321757 0.205189 0.227118 4 6 0 0.958409 0.452232 -0.058277 5 6 0 0.132934 -0.649296 -0.380789 6 6 0 0.641365 -1.955305 -0.402030 7 6 0 0.398845 1.836845 0.011687 8 8 0 1.366790 2.783893 -0.110673 9 8 0 -0.777300 2.124304 0.166999 10 8 0 -1.190187 -0.427059 -0.754976 11 6 0 -2.169568 -0.605376 0.206082 12 8 0 -1.943366 -1.058395 1.305625 13 6 0 -3.498661 -0.137868 -0.325749 14 1 0 2.389610 -3.207744 -0.108748 15 1 0 3.896512 -1.272323 0.451765 16 1 0 2.972598 1.058444 0.464323 17 1 0 -0.030749 -2.784993 -0.662800 18 1 0 0.904279 3.642445 -0.000680 19 1 0 -4.300361 -0.432654 0.372856 20 1 0 -3.475210 0.966623 -0.419426 21 1 0 -3.688337 -0.552233 -1.334984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0756640 0.7485342 0.4805854 Leave Link 202 at Tue Nov 11 00:38:55 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.6897458655 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:38:56 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70779666104 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:39:57 2003, MaxMem= 12582912 cpu: 60.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:39:57 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.567768998647 Leave Link 401 at Tue Nov 11 00:40:01 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.242205806143 DIIS: error= 5.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.242205806143 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 5.81D-03 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.147 Goal= None Shift= 0.000 GapD= 0.147 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.29D-03 MaxDP=3.91D-02 OVMax= 4.75D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.28D-03 CP: 9.94D-01 E= -648.274182206025 Delta-E= -0.031976399882 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.274182206025 IErMin= 2 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D-01 BMatC= 7.33D-04 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: 0.286D-01 0.971D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.281D-01 0.972D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=1.81D-02 DE=-3.20D-02 OVMax= 3.13D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.72D-04 CP: 9.95D-01 9.45D-01 E= -648.271251837445 Delta-E= 0.002930368580 Rises=F Damp=F DIIS: error= 5.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.274182206025 IErMin= 2 ErrMin= 1.83D-03 ErrMax= 5.18D-03 EMaxC= 1.00D-01 BMatC= 4.29D-03 BMatP= 7.33D-04 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: -0.173D-02 0.721D+00 0.280D+00 Coeff-En: 0.000D+00 0.804D+00 0.196D+00 Coeff: -0.211D-03 0.794D+00 0.206D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=1.22D-02 DE= 2.93D-03 OVMax= 2.11D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.16D-05 CP: 9.94D-01 9.58D-01 4.29D-01 E= -648.274630207768 Delta-E= -0.003378370323 Rises=F Damp=F DIIS: error= 8.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.274630207768 IErMin= 4 ErrMin= 8.43D-04 ErrMax= 8.43D-04 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 7.33D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.43D-03 Coeff-Com: -0.102D-02 0.329D+00 0.779D-02 0.664D+00 Coeff-En: 0.000D+00 0.222D+00 0.000D+00 0.778D+00 Coeff: -0.102D-02 0.329D+00 0.772D-02 0.665D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=1.92D-03 DE=-3.38D-03 OVMax= 3.46D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.26D-05 CP: 9.94D-01 9.69D-01 2.90D-01 6.81D-01 E= -648.274757586616 Delta-E= -0.000127378848 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.274757586616 IErMin= 5 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.852D-06 0.174D+00-0.116D-01 0.445D+00 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.593D-02 0.994D+00 Coeff: 0.851D-06 0.174D+00-0.115D-01 0.445D+00 0.393D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=6.68D-04 DE=-1.27D-04 OVMax= 9.84D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 8.27D-06 CP: 9.94D-01 9.70D-01 2.95D-01 7.31D-01 4.46D-01 E= -648.274772596690 Delta-E= -0.000015010073 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.274772596690 IErMin= 6 ErrMin= 5.10D-05 ErrMax= 5.10D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-04 0.102D+00-0.836D-02 0.269D+00 0.266D+00 0.371D+00 Coeff: 0.595D-04 0.102D+00-0.836D-02 0.269D+00 0.266D+00 0.371D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=2.27D-04 DE=-1.50D-05 OVMax= 3.13D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -648.274773202943 Delta-E= -0.000000606253 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.274773202943 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=2.27D-04 DE=-6.06D-07 OVMax= 4.52D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -648.274772532549 Delta-E= 0.000000670394 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.274773202943 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 5.64D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D+00 0.275D+00 Coeff: 0.725D+00 0.275D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=2.13D-04 DE= 6.70D-07 OVMax= 3.87D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.19D-06 CP: 1.00D+00 8.56D-01 E= -648.274773401731 Delta-E= -0.000000869182 Rises=F Damp=F DIIS: error= 9.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.274773401731 IErMin= 3 ErrMin= 9.06D-06 ErrMax= 9.06D-06 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00 0.139D+00 0.736D+00 Coeff: 0.125D+00 0.139D+00 0.736D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=4.75D-05 DE=-8.69D-07 OVMax= 6.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.85D-07 CP: 1.00D+00 8.73D-01 8.71D-01 E= -648.274773405107 Delta-E= -0.000000003375 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.274773405107 IErMin= 4 ErrMin= 5.41D-06 ErrMax= 5.41D-06 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-02 0.716D-01 0.559D+00 0.360D+00 Coeff: 0.966D-02 0.716D-01 0.559D+00 0.360D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.90D-07 MaxDP=2.16D-05 DE=-3.38D-09 OVMax= 5.38D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 8.77D-01 8.83D-01 3.53D-01 E= -648.274773422651 Delta-E= -0.000000017545 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.274773422651 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 7.57D-10 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-03 0.392D-01 0.328D+00 0.237D+00 0.397D+00 Coeff: -0.949D-03 0.392D-01 0.328D+00 0.237D+00 0.397D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=5.96D-06 DE=-1.75D-08 OVMax= 1.25D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 8.77D-01 8.87D-01 4.07D-01 5.07D-01 E= -648.274773423343 Delta-E= -0.000000000692 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.274773423343 IErMin= 6 ErrMin= 7.28D-07 ErrMax= 7.28D-07 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 7.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.176D-01 0.152D+00 0.116D+00 0.289D+00 0.427D+00 Coeff: -0.192D-02 0.176D-01 0.152D+00 0.116D+00 0.289D+00 0.427D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=2.12D-06 DE=-6.92D-10 OVMax= 4.32D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 1.00D+00 8.77D-01 8.88D-01 4.00D-01 5.48D-01 CP: 6.32D-01 E= -648.274773423367 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.274773423367 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.942D-02 0.825D-01 0.639D-01 0.176D+00 0.305D+00 Coeff-Com: 0.365D+00 Coeff: -0.123D-02 0.942D-02 0.825D-01 0.639D-01 0.176D+00 0.305D+00 Coeff: 0.365D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=6.80D-07 DE=-2.41D-11 OVMax= 1.25D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 8.77D-01 8.87D-01 3.96D-01 5.62D-01 CP: 6.40D-01 5.98D-01 E= -648.274773423450 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.274773423450 IErMin= 8 ErrMin= 5.92D-08 ErrMax= 5.92D-08 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03 0.350D-02 0.308D-01 0.241D-01 0.713D-01 0.136D+00 Coeff-Com: 0.255D+00 0.480D+00 Coeff: -0.542D-03 0.350D-02 0.308D-01 0.241D-01 0.713D-01 0.136D+00 Coeff: 0.255D+00 0.480D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.82D-09 MaxDP=2.20D-07 DE=-8.30D-11 OVMax= 4.15D-07 SCF Done: E(RB-VWN5+P8) = -648.274773423 A.U. after 14 cycles Convg = 0.6817D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417930839693D+02 PE=-3.064765141252D+03 EE= 9.990075379939D+02 Leave Link 502 at Tue Nov 11 00:42:39 2003, MaxMem= 12582912 cpu: 157.2 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:42:40 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:42:40 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:43:10 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.67227981D-01 1.14934070D-01-5.73415775D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000790006 0.000786932 0.000079660 2 6 0.000415023 0.000422535 0.000178369 3 6 -0.000192842 -0.000552316 0.000998869 4 6 -0.002314741 0.000067943 -0.001305780 5 6 0.005873102 0.000595506 0.001520005 6 6 -0.002075704 -0.000429081 -0.000302930 7 6 0.002270914 -0.002319361 0.000878139 8 8 -0.001919537 0.000875512 -0.000916800 9 8 -0.000684948 0.001367445 -0.000168647 10 8 -0.005491833 -0.002760594 0.001063126 11 6 0.002011770 0.000388484 -0.005082734 12 8 0.000097360 0.000776939 0.002529469 13 6 0.000902016 -0.000158091 0.000558498 14 1 -0.000020214 0.000136345 0.000016754 15 1 0.000168832 0.000014274 -0.000017460 16 1 0.000252731 -0.000031562 -0.000053503 17 1 0.000090224 0.000284271 -0.000022005 18 1 0.000600726 0.000730782 0.000085983 19 1 0.000114177 -0.000216087 0.000048021 20 1 -0.000824438 -0.000107308 -0.000144351 21 1 -0.000062623 0.000127434 0.000057316 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873102 RMS 0.001541801 Leave Link 716 at Tue Nov 11 00:43:10 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003727170 RMS 0.000847337 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 2.73D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00781 0.00879 0.01056 0.01349 0.01628 Eigenvalues --- 0.01663 0.01945 0.02003 0.02073 0.02115 Eigenvalues --- 0.02118 0.02139 0.02149 0.02165 0.02230 Eigenvalues --- 0.02244 0.07329 0.07643 0.15534 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16173 0.21997 0.22461 0.24095 0.24623 Eigenvalues --- 0.24972 0.24995 0.24998 0.25000 0.25000 Eigenvalues --- 0.25703 0.32438 0.33331 0.33879 0.34105 Eigenvalues --- 0.34451 0.34917 0.34953 0.34997 0.35116 Eigenvalues --- 0.41190 0.41850 0.43400 0.44973 0.45818 Eigenvalues --- 0.46310 0.47605 0.49965 0.51335 0.53522 Eigenvalues --- 0.93685 0.967011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.17580724D-04. Quartic linear search produced a step of 0.07778. Iteration 1 RMS(Cart)= 0.04220889 RMS(Int)= 0.00098768 Iteration 2 RMS(Cart)= 0.00150531 RMS(Int)= 0.00012546 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00012546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65807 -0.00071 0.00113 -0.00119 -0.00006 2.65801 R2 2.65321 -0.00114 0.00109 -0.00205 -0.00096 2.65225 R3 2.08034 -0.00012 0.00172 0.00073 0.00246 2.08279 R4 2.64893 -0.00112 0.00126 -0.00191 -0.00066 2.64827 R5 2.07944 -0.00016 0.00171 0.00061 0.00232 2.08176 R6 2.67328 -0.00065 0.00091 -0.00090 0.00000 2.67328 R7 2.07690 -0.00017 0.00163 0.00052 0.00215 2.07905 R8 2.67167 0.00208 0.00100 0.00593 0.00693 2.67860 R9 2.82523 0.00070 0.00101 0.00288 0.00390 2.82912 R10 2.64873 0.00017 0.00140 0.00145 0.00285 2.65158 R11 2.63212 -0.00373 -0.00145 -0.00979 -0.01123 2.62089 R12 2.07708 -0.00015 0.00152 0.00052 0.00204 2.07912 R13 2.56946 0.00198 0.00016 0.00409 0.00424 2.57371 R14 2.30676 -0.00024 -0.00044 -0.00056 -0.00100 2.30576 R15 1.85456 0.00090 0.00011 0.00196 0.00207 1.85663 R16 2.61481 0.00297 0.00047 0.00681 0.00728 2.62209 R17 2.28758 -0.00262 -0.00067 -0.00332 -0.00398 2.28359 R18 2.84584 0.00018 0.00105 0.00127 0.00232 2.84816 R19 2.08528 0.00011 0.00158 0.00135 0.00293 2.08820 R20 2.09515 -0.00005 0.00150 0.00080 0.00229 2.09744 R21 2.09259 -0.00002 0.00162 0.00099 0.00261 2.09520 A1 2.09620 0.00038 0.00002 0.00104 0.00106 2.09726 A2 2.09924 -0.00024 -0.00007 -0.00089 -0.00096 2.09827 A3 2.08775 -0.00014 0.00005 -0.00015 -0.00010 2.08765 A4 2.09173 0.00005 -0.00007 -0.00076 -0.00083 2.09089 A5 2.09888 -0.00005 0.00000 0.00021 0.00020 2.09909 A6 2.09257 0.00000 0.00007 0.00056 0.00064 2.09320 A7 2.11093 0.00026 0.00001 0.00103 0.00103 2.11196 A8 2.10229 0.00003 0.00041 0.00079 0.00120 2.10349 A9 2.06995 -0.00029 -0.00041 -0.00185 -0.00227 2.06768 A10 2.06311 0.00008 0.00019 0.00111 0.00130 2.06441 A11 2.10948 -0.00117 0.00058 -0.00493 -0.00436 2.10512 A12 2.11032 0.00109 -0.00075 0.00389 0.00314 2.11345 A13 2.11488 -0.00126 -0.00018 -0.00500 -0.00520 2.10968 A14 2.08474 0.00129 -0.00058 0.00465 0.00402 2.08876 A15 2.08194 -0.00004 0.00109 -0.00003 0.00102 2.08296 A16 2.08934 0.00049 0.00004 0.00246 0.00250 2.09184 A17 2.11653 0.00003 0.00027 0.00076 0.00102 2.11755 A18 2.07731 -0.00051 -0.00031 -0.00323 -0.00354 2.07376 A19 1.95456 -0.00022 -0.00007 -0.00112 -0.00184 1.95271 A20 2.19527 0.00184 0.00044 0.00803 0.00780 2.20307 A21 2.13333 -0.00162 -0.00036 -0.00734 -0.00835 2.12499 A22 1.83770 -0.00038 -0.00305 -0.00449 -0.00754 1.83016 A23 2.05467 0.00173 -0.00084 0.00690 0.00607 2.06074 A24 2.14938 0.00003 0.00044 0.00047 0.00090 2.15028 A25 1.91706 -0.00083 -0.00070 -0.00394 -0.00466 1.91240 A26 2.21663 0.00079 0.00025 0.00362 0.00386 2.22049 A27 1.91207 0.00027 -0.00025 0.00248 0.00223 1.91430 A28 1.89698 -0.00131 -0.00040 -0.00978 -0.01018 1.88680 A29 1.93571 0.00018 0.00033 0.00137 0.00170 1.93741 A30 1.91239 0.00055 0.00014 0.00395 0.00409 1.91648 A31 1.93113 -0.00001 0.00032 0.00153 0.00184 1.93297 A32 1.87485 0.00030 -0.00015 0.00022 0.00006 1.87491 D1 0.00045 0.00006 -0.00064 0.00296 0.00233 0.00278 D2 -3.13741 0.00000 -0.00048 0.00022 -0.00027 -3.13768 D3 3.14088 0.00000 0.00043 -0.00030 0.00014 3.14102 D4 0.00302 -0.00006 0.00058 -0.00304 -0.00245 0.00056 D5 -0.00805 -0.00003 0.00135 -0.00121 0.00016 -0.00788 D6 3.12832 -0.00010 0.00166 -0.00516 -0.00349 3.12483 D7 3.13470 0.00004 0.00029 0.00203 0.00234 3.13704 D8 -0.01211 -0.00004 0.00060 -0.00192 -0.00131 -0.01343 D9 0.01482 0.00002 -0.00019 0.00138 0.00118 0.01600 D10 -3.13348 -0.00011 0.00084 -0.00508 -0.00425 -3.13772 D11 -3.13049 0.00008 -0.00035 0.00411 0.00377 -3.12673 D12 0.00440 -0.00005 0.00069 -0.00235 -0.00166 0.00273 D13 -0.02188 -0.00014 0.00029 -0.00729 -0.00700 -0.02888 D14 3.09441 -0.00007 0.00087 -0.00400 -0.00314 3.09128 D15 3.12629 -0.00001 -0.00073 -0.00095 -0.00169 3.12460 D16 -0.04060 0.00006 -0.00015 0.00233 0.00217 -0.03843 D17 0.01419 0.00017 0.00044 0.00905 0.00948 0.02367 D18 -3.06563 0.00036 -0.00392 0.01630 0.01240 -3.05323 D19 -3.10209 0.00013 -0.00017 0.00590 0.00571 -3.09638 D20 0.10128 0.00032 -0.00453 0.01315 0.00863 0.10991 D21 0.38276 -0.00095 -0.00722 -0.08974 -0.09706 0.28570 D22 -2.75161 -0.00006 -0.00831 -0.02207 -0.03028 -2.78189 D23 -2.78482 -0.00089 -0.00660 -0.08641 -0.09311 -2.87793 D24 0.36399 -0.00001 -0.00769 -0.01874 -0.02634 0.33766 D25 0.00054 -0.00009 -0.00126 -0.00492 -0.00618 -0.00564 D26 -3.13594 -0.00002 -0.00156 -0.00107 -0.00264 -3.13858 D27 3.08046 -0.00023 0.00298 -0.01199 -0.00899 3.07147 D28 -0.05603 -0.00016 0.00268 -0.00814 -0.00544 -0.06147 D29 -1.73569 0.00078 0.00241 0.05258 0.05499 -1.68070 D30 1.46650 0.00101 -0.00178 0.05987 0.05809 1.52459 D31 -3.08701 0.00025 -0.00126 0.02424 0.02273 -3.06429 D32 0.04765 -0.00058 -0.00021 -0.04059 -0.04054 0.00711 D33 -0.12182 -0.00033 -0.00681 -0.02263 -0.02943 -0.15125 D34 3.00487 -0.00022 -0.00754 -0.01302 -0.02057 2.98430 D35 2.97955 -0.00003 0.00034 -0.01225 -0.01191 2.96765 D36 -1.21452 0.00001 0.00013 -0.01187 -0.01175 -1.22627 D37 0.84280 -0.00033 -0.00011 -0.01677 -0.01688 0.82592 D38 -0.17766 0.00007 -0.00042 -0.00221 -0.00263 -0.18029 D39 1.91145 0.00011 -0.00064 -0.00183 -0.00247 1.90898 D40 -2.31441 -0.00022 -0.00087 -0.00673 -0.00760 -2.32202 Item Value Threshold Converged? Maximum Force 0.003727 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.170373 0.001800 NO RMS Displacement 0.042620 0.001200 NO Predicted change in Energy=-2.775022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:43:10 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876029 -2.325962 0.050916 2 6 0 -2.762612 -1.274340 -0.243145 3 6 0 -2.306417 0.050376 -0.212369 4 6 0 -0.957789 0.349781 0.092199 5 6 0 -0.084868 -0.723370 0.401276 6 6 0 -0.539100 -2.050759 0.377607 7 6 0 -0.464484 1.762911 0.059887 8 8 0 -1.490030 2.658994 0.073658 9 8 0 0.697688 2.118699 -0.047617 10 8 0 1.214442 -0.456753 0.806537 11 6 0 2.218210 -0.497033 -0.150605 12 8 0 2.042676 -0.897582 -1.277122 13 6 0 3.500214 0.031807 0.439646 14 1 0 -2.227516 -3.370357 0.029305 15 1 0 -3.813242 -1.488147 -0.496176 16 1 0 -2.990530 0.882258 -0.436801 17 1 0 0.166726 -2.857331 0.626086 18 1 0 -1.059107 3.536632 -0.022967 19 1 0 4.337736 -0.163308 -0.254311 20 1 0 3.384699 1.125177 0.591678 21 1 0 3.698044 -0.422256 1.431604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406559 0.000000 3 C 2.429308 1.401404 0.000000 4 C 2.829217 2.451042 1.414639 0.000000 5 C 2.428850 2.808765 2.431157 1.417453 0.000000 6 C 1.403511 2.435603 2.808246 2.453436 1.403157 7 C 4.325670 3.820748 2.529746 1.497107 2.538158 8 O 4.999930 4.146196 2.748306 2.369829 3.677254 9 O 5.136997 4.850218 3.650993 2.426772 2.981820 10 O 3.689976 4.193714 3.700243 2.424740 1.386913 11 C 4.488695 5.041959 4.558039 3.295909 2.379069 12 O 4.377237 4.929690 4.576782 3.526151 2.715476 13 C 5.883381 6.433910 5.843152 4.482813 3.663956 14 H 1.102166 2.180331 3.430167 3.931359 3.425762 15 H 2.180375 1.101618 2.172124 3.446415 3.910381 16 H 3.431130 2.177238 1.100185 2.166889 3.423929 17 H 2.187698 3.441285 3.908222 3.440223 2.160469 18 H 5.919698 5.108410 3.707510 3.190540 4.390528 19 H 6.586435 7.186756 6.647721 5.331596 4.505873 20 H 6.314907 6.651620 5.847264 4.439360 3.935895 21 H 6.049850 6.728365 6.243363 4.905795 3.932259 6 7 8 9 10 6 C 0.000000 7 C 3.827609 0.000000 8 O 4.814397 1.361947 0.000000 9 O 4.369764 1.220158 2.256709 0.000000 10 O 2.408267 2.881524 4.190365 2.762167 0.000000 11 C 3.208712 3.514043 4.874612 3.027317 1.387549 12 O 3.276204 3.892514 5.191710 3.524007 2.285156 13 C 4.544995 4.342783 5.651424 3.527987 2.366020 14 H 2.171037 5.427675 6.074448 6.220327 4.576052 15 H 3.435117 4.700294 4.787568 5.793016 5.295134 16 H 3.908370 2.720875 2.380936 3.909374 4.584826 17 H 1.100223 4.697407 5.786178 5.049422 2.625461 18 H 5.625816 1.872573 0.982486 2.257758 4.669499 19 H 5.267383 5.183662 6.483503 4.301189 3.311567 20 H 5.052583 3.937729 5.136528 2.935271 2.694194 21 H 4.660077 4.897264 6.185000 4.200795 2.561284 11 12 13 14 15 11 C 0.000000 12 O 1.208425 0.000000 13 C 1.507183 2.436283 0.000000 14 H 5.296493 5.104498 6.674577 0.000000 15 H 6.122102 5.937206 7.528124 2.516618 0.000000 16 H 5.395862 5.404362 6.604633 4.345593 2.509821 17 H 3.222241 3.313910 4.415203 2.520265 4.355947 18 H 5.198803 5.554837 5.769334 7.005313 5.749573 19 H 2.148144 2.617748 1.105030 7.312191 8.261486 20 H 2.131490 3.063494 1.109917 7.212701 7.734549 21 H 2.167692 3.209888 1.108734 6.765353 7.827635 16 17 18 19 20 16 H 0.000000 17 H 5.008245 0.000000 18 H 3.308679 6.542682 0.000000 19 H 7.404728 5.042835 6.547442 0.000000 20 H 6.462223 5.120245 5.093164 1.812228 0.000000 21 H 7.066096 4.364477 6.357598 1.821695 1.788354 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.065933 -2.133314 -0.075926 2 6 0 2.873144 -1.016807 0.207325 3 6 0 2.313765 0.268060 0.195216 4 6 0 0.939702 0.462078 -0.079574 5 6 0 0.147483 -0.674735 -0.378269 6 6 0 0.704967 -1.962382 -0.373244 7 6 0 0.337713 1.831822 -0.027228 8 8 0 1.289195 2.805872 -0.055676 9 8 0 -0.846304 2.094489 0.106538 10 8 0 -1.176960 -0.508978 -0.754968 11 6 0 -2.154185 -0.633279 0.222208 12 8 0 -1.924165 -1.024863 1.342050 13 6 0 -3.485852 -0.203754 -0.337947 14 1 0 2.498741 -3.146921 -0.068864 15 1 0 3.942392 -1.148661 0.437291 16 1 0 2.934977 1.149959 0.411451 17 1 0 0.059622 -2.820629 -0.612897 18 1 0 0.792789 3.646352 0.055922 19 1 0 -4.290736 -0.467904 0.371614 20 1 0 -3.459783 0.896122 -0.484612 21 1 0 -3.668149 -0.666602 -1.328821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0808985 0.7468249 0.4815775 Leave Link 202 at Tue Nov 11 00:43:11 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.8081220772 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:43:11 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70550006135 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:44:14 2003, MaxMem= 12582912 cpu: 62.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:44:14 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.567439346370 Leave Link 401 at Tue Nov 11 00:44:18 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.264371565947 DIIS: error= 3.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.264371565947 IErMin= 1 ErrMin= 3.46D-03 ErrMax= 3.46D-03 EMaxC= 1.00D-01 BMatC= 7.72D-03 BMatP= 7.72D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.35D-04 MaxDP=1.57D-02 OVMax= 2.21D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.34D-04 CP: 9.99D-01 E= -648.274780756810 Delta-E= -0.010409190862 Rises=F Damp=F DIIS: error= 9.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.274780756810 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 9.65D-04 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 7.72D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03 Coeff-Com: 0.326D-01 0.967D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.322D-01 0.968D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.40D-04 MaxDP=1.28D-02 DE=-1.04D-02 OVMax= 2.17D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.36D-04 CP: 1.00D+00 9.41D-01 E= -648.273455186701 Delta-E= 0.001325570108 Rises=F Damp=F DIIS: error= 3.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.274780756810 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 3.14D-03 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 2.68D-04 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01 Coeff-Com: -0.327D-02 0.739D+00 0.265D+00 Coeff-En: 0.000D+00 0.821D+00 0.179D+00 Coeff: -0.496D-03 0.808D+00 0.192D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=7.69D-03 DE= 1.33D-03 OVMax= 1.31D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.81D-05 CP: 9.99D-01 9.60D-01 4.40D-01 E= -648.274913033216 Delta-E= -0.001457846515 Rises=F Damp=F DIIS: error= 6.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.274913033216 IErMin= 4 ErrMin= 6.34D-04 ErrMax= 6.34D-04 EMaxC= 1.00D-01 BMatC= 9.63D-05 BMatP= 2.68D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.34D-03 Coeff-Com: -0.273D-03 0.274D+00-0.838D-01 0.810D+00 Coeff-En: 0.000D+00 0.318D+00 0.000D+00 0.682D+00 Coeff: -0.272D-03 0.274D+00-0.833D-01 0.809D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=1.95D-03 DE=-1.46D-03 OVMax= 3.45D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 9.72D-01 2.75D-01 7.93D-01 E= -648.274987680941 Delta-E= -0.000074647725 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.274987680941 IErMin= 5 ErrMin= 5.96D-05 ErrMax= 5.96D-05 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 9.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04 0.177D+00-0.623D-01 0.560D+00 0.325D+00 Coeff: -0.162D-04 0.177D+00-0.623D-01 0.560D+00 0.325D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=2.44D-04 DE=-7.46D-05 OVMax= 4.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.274982458876 Delta-E= 0.000005222065 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.274982458876 IErMin= 1 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=2.44D-04 DE= 5.22D-06 OVMax= 6.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 E= -648.274981106704 Delta-E= 0.000001352171 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.274982458876 IErMin= 1 ErrMin= 2.58D-05 ErrMax= 8.04D-05 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D+00 0.259D+00 Coeff: 0.741D+00 0.259D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=2.97D-04 DE= 1.35D-06 OVMax= 5.09D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.99D-06 CP: 1.00D+00 7.41D-01 E= -648.274982755673 Delta-E= -0.000001648969 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.274982755673 IErMin= 3 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D+00 0.114D+00 0.764D+00 Coeff: 0.122D+00 0.114D+00 0.764D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.96D-05 DE=-1.65D-06 OVMax= 4.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.43D-07 CP: 1.00D+00 7.63D-01 9.28D-01 E= -648.274982769144 Delta-E= -0.000000013471 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.274982769144 IErMin= 4 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 9.30D-09 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01 0.502D-01 0.495D+00 0.443D+00 Coeff: 0.117D-01 0.502D-01 0.495D+00 0.443D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=2.05D-05 DE=-1.35D-08 OVMax= 3.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 7.66D-01 9.28D-01 4.65D-01 E= -648.274982776487 Delta-E= -0.000000007343 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.274982776487 IErMin= 5 ErrMin= 3.06D-06 ErrMax= 3.06D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 9.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.296D-01 0.321D+00 0.340D+00 0.310D+00 Coeff: -0.114D-02 0.296D-01 0.321D+00 0.340D+00 0.310D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=1.12D-05 DE=-7.34D-09 OVMax= 1.79D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 7.67D-01 9.29D-01 4.95D-01 4.02D-01 E= -648.274982778150 Delta-E= -0.000000001663 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.274982778150 IErMin= 6 ErrMin= 4.62D-07 ErrMax= 4.62D-07 EMaxC= 1.00D-01 BMatC= 6.39D-11 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.124D-01 0.139D+00 0.157D+00 0.194D+00 0.499D+00 Coeff: -0.164D-02 0.124D-01 0.139D+00 0.157D+00 0.194D+00 0.499D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=1.58D-06 DE=-1.66D-09 OVMax= 3.28D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 7.67D-01 9.29D-01 4.93D-01 4.27D-01 CP: 7.64D-01 E= -648.274982778203 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.274982778203 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 6.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-03 0.560D-02 0.637D-01 0.747D-01 0.104D+00 0.342D+00 Coeff-Com: 0.411D+00 Coeff: -0.974D-03 0.560D-02 0.637D-01 0.747D-01 0.104D+00 0.342D+00 Coeff: 0.411D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=5.75D-07 DE=-5.30D-11 OVMax= 1.38D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 7.67D-01 9.29D-01 4.94D-01 4.36D-01 CP: 7.58D-01 6.67D-01 E= -648.274982778290 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.274982778290 IErMin= 8 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 9.04D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-03 0.208D-02 0.243D-01 0.293D-01 0.436D-01 0.157D+00 Coeff-Com: 0.263D+00 0.481D+00 Coeff: -0.431D-03 0.208D-02 0.243D-01 0.293D-01 0.436D-01 0.157D+00 Coeff: 0.263D+00 0.481D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=2.00D-07 DE=-8.66D-11 OVMax= 6.24D-07 SCF Done: E(RB-VWN5+P8) = -648.274982778 A.U. after 13 cycles Convg = 0.6785D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417743725358D+02 PE=-3.064976897080D+03 EE= 9.991194196890D+02 Leave Link 502 at Tue Nov 11 00:46:48 2003, MaxMem= 12582912 cpu: 149.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:46:49 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:46:49 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:47:19 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.60626119D-01 1.00430652D-01-5.63060409D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082277 -0.000183664 0.000041763 2 6 -0.000111467 0.000080337 -0.000021588 3 6 -0.000467655 0.000208941 0.000113599 4 6 -0.000347950 0.000038979 0.001678634 5 6 0.001099288 0.000784189 0.000257976 6 6 -0.000520777 0.000055913 0.000203625 7 6 -0.001464878 -0.002375758 -0.007031110 8 8 -0.000208519 0.001252129 0.001781455 9 8 0.001423646 0.000324998 0.002983002 10 8 -0.002481168 -0.001753166 0.000696671 11 6 0.002954547 0.000300955 -0.001574120 12 8 -0.000693017 0.000501282 0.000652299 13 6 0.000495214 0.000198893 0.000352515 14 1 0.000305516 0.000881038 -0.000006313 15 1 0.000914939 0.000193184 0.000278711 16 1 0.000683926 -0.000860471 0.000146125 17 1 -0.000376041 0.000647481 -0.000201677 18 1 -0.000234367 -0.000037143 0.000120277 19 1 -0.000671505 0.000111230 0.000653650 20 1 -0.000096218 -0.000753832 -0.000273005 21 1 -0.000285791 0.000384487 -0.000852490 ------------------------------------------------------------------- Cartesian Forces: Max 0.007031110 RMS 0.001305218 Leave Link 716 at Tue Nov 11 00:47:19 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002137145 RMS 0.000687803 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 7.54D-01 RLast= 1.78D-01 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00380 0.00787 0.01056 0.01404 0.01662 Eigenvalues --- 0.01917 0.02003 0.02072 0.02113 0.02118 Eigenvalues --- 0.02139 0.02148 0.02165 0.02223 0.02234 Eigenvalues --- 0.04511 0.07311 0.07706 0.15323 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16211 0.22005 0.22356 0.23357 0.24623 Eigenvalues --- 0.24969 0.24988 0.24998 0.25000 0.25379 Eigenvalues --- 0.26189 0.32536 0.33773 0.33895 0.34208 Eigenvalues --- 0.34575 0.34923 0.34951 0.35000 0.36309 Eigenvalues --- 0.40276 0.41477 0.42726 0.44988 0.45878 Eigenvalues --- 0.46303 0.47614 0.50951 0.51301 0.53581 Eigenvalues --- 0.94295 0.958771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.02683646D-04. Quartic linear search produced a step of -0.19748. Iteration 1 RMS(Cart)= 0.07755746 RMS(Int)= 0.00309555 Iteration 2 RMS(Cart)= 0.00449330 RMS(Int)= 0.00023193 Iteration 3 RMS(Cart)= 0.00001701 RMS(Int)= 0.00023167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65801 -0.00075 0.00001 0.00145 0.00146 2.65947 R2 2.65225 -0.00090 0.00019 -0.00040 -0.00021 2.65204 R3 2.08279 -0.00093 -0.00049 0.00646 0.00598 2.08877 R4 2.64827 -0.00089 0.00013 0.00059 0.00072 2.64899 R5 2.08176 -0.00098 -0.00046 0.00610 0.00564 2.08740 R6 2.67328 -0.00064 0.00000 0.00122 0.00122 2.67450 R7 2.07905 -0.00111 -0.00042 0.00535 0.00493 2.08398 R8 2.67860 -0.00027 -0.00137 0.01381 0.01244 2.69103 R9 2.82912 -0.00091 -0.00077 0.00712 0.00635 2.83547 R10 2.65158 -0.00079 -0.00056 0.00707 0.00651 2.65809 R11 2.62089 -0.00102 0.00222 -0.02432 -0.02210 2.59878 R12 2.07912 -0.00076 -0.00040 0.00561 0.00521 2.08433 R13 2.57371 0.00116 -0.00084 0.00920 0.00836 2.58207 R14 2.30576 0.00119 0.00020 -0.00184 -0.00164 2.30413 R15 1.85663 -0.00015 -0.00041 0.00357 0.00316 1.85979 R16 2.62209 0.00194 -0.00144 0.01645 0.01501 2.63710 R17 2.28359 -0.00067 0.00079 -0.00892 -0.00814 2.27546 R18 2.84816 -0.00054 -0.00046 0.00532 0.00486 2.85302 R19 2.08820 -0.00094 -0.00058 0.00686 0.00629 2.09449 R20 2.09744 -0.00077 -0.00045 0.00592 0.00547 2.10291 R21 2.09520 -0.00098 -0.00052 0.00632 0.00580 2.10100 A1 2.09726 0.00005 -0.00021 0.00185 0.00163 2.09889 A2 2.09827 -0.00001 0.00019 -0.00176 -0.00157 2.09670 A3 2.08765 -0.00003 0.00002 -0.00008 -0.00006 2.08759 A4 2.09089 0.00004 0.00016 -0.00154 -0.00139 2.08950 A5 2.09909 -0.00003 -0.00004 0.00028 0.00024 2.09933 A6 2.09320 -0.00001 -0.00013 0.00127 0.00114 2.09435 A7 2.11196 -0.00011 -0.00020 0.00146 0.00124 2.11320 A8 2.10349 0.00002 -0.00024 0.00302 0.00278 2.10627 A9 2.06768 0.00009 0.00045 -0.00455 -0.00410 2.06358 A10 2.06441 0.00018 -0.00026 0.00332 0.00305 2.06746 A11 2.10512 0.00037 0.00086 -0.00495 -0.00408 2.10104 A12 2.11345 -0.00055 -0.00062 0.00173 0.00112 2.11457 A13 2.10968 -0.00039 0.00103 -0.01040 -0.00939 2.10029 A14 2.08876 0.00074 -0.00079 0.00748 0.00669 2.09545 A15 2.08296 -0.00035 -0.00020 0.00326 0.00306 2.08601 A16 2.09184 0.00023 -0.00049 0.00505 0.00454 2.09638 A17 2.11755 0.00003 -0.00020 0.00271 0.00252 2.12007 A18 2.07376 -0.00026 0.00070 -0.00781 -0.00711 2.06666 A19 1.95271 0.00080 0.00036 0.00193 0.00114 1.95385 A20 2.20307 -0.00034 -0.00154 0.01600 0.01329 2.21636 A21 2.12499 -0.00022 0.00165 -0.01268 -0.01218 2.11280 A22 1.83016 0.00037 0.00149 -0.01859 -0.01710 1.81305 A23 2.06074 0.00062 -0.00120 0.01003 0.00883 2.06956 A24 2.15028 -0.00084 -0.00018 0.00008 -0.00010 2.15018 A25 1.91240 0.00005 0.00092 -0.00956 -0.00865 1.90375 A26 2.22049 0.00079 -0.00076 0.00945 0.00868 2.22917 A27 1.91430 0.00015 -0.00044 0.00391 0.00346 1.91776 A28 1.88680 -0.00035 0.00201 -0.01994 -0.01794 1.86886 A29 1.93741 -0.00010 -0.00034 0.00324 0.00288 1.94029 A30 1.91648 0.00009 -0.00081 0.00763 0.00682 1.92330 A31 1.93297 0.00003 -0.00036 0.00421 0.00383 1.93680 A32 1.87491 0.00018 -0.00001 0.00035 0.00032 1.87523 D1 0.00278 0.00003 -0.00046 0.00324 0.00280 0.00558 D2 -3.13768 0.00001 0.00005 -0.00139 -0.00134 -3.13902 D3 3.14102 0.00004 -0.00003 0.00258 0.00258 -3.13959 D4 0.00056 0.00002 0.00048 -0.00205 -0.00156 -0.00100 D5 -0.00788 0.00003 -0.00003 0.00456 0.00457 -0.00331 D6 3.12483 0.00002 0.00069 -0.00120 -0.00051 3.12433 D7 3.13704 0.00002 -0.00046 0.00522 0.00479 -3.14135 D8 -0.01343 0.00001 0.00026 -0.00054 -0.00028 -0.01371 D9 0.01600 -0.00006 -0.00023 -0.00054 -0.00079 0.01521 D10 -3.13772 -0.00007 0.00084 -0.00729 -0.00649 3.13897 D11 -3.12673 -0.00004 -0.00074 0.00408 0.00335 -3.12338 D12 0.00273 -0.00005 0.00033 -0.00267 -0.00236 0.00038 D13 -0.02888 0.00003 0.00138 -0.00975 -0.00840 -0.03728 D14 3.09128 -0.00002 0.00062 -0.00399 -0.00340 3.08788 D15 3.12460 0.00004 0.00033 -0.00319 -0.00288 3.12172 D16 -0.03843 -0.00001 -0.00043 0.00258 0.00212 -0.03630 D17 0.02367 0.00003 -0.00187 0.01752 0.01562 0.03929 D18 -3.05323 0.00002 -0.00245 0.01123 0.00878 -3.04445 D19 -3.09638 0.00007 -0.00113 0.01181 0.01064 -3.08574 D20 0.10991 0.00006 -0.00170 0.00552 0.00380 0.11371 D21 0.28570 0.00152 0.01917 -0.10214 -0.08271 0.20299 D22 -2.78189 -0.00209 0.00598 -0.18190 -0.17618 -2.95807 D23 -2.87793 0.00148 0.01839 -0.09619 -0.07754 -2.95548 D24 0.33766 -0.00214 0.00520 -0.17595 -0.17102 0.16664 D25 -0.00564 -0.00006 0.00122 -0.01512 -0.01388 -0.01952 D26 -3.13858 -0.00005 0.00052 -0.00955 -0.00901 3.13560 D27 3.07147 -0.00002 0.00177 -0.00870 -0.00694 3.06453 D28 -0.06147 -0.00001 0.00107 -0.00313 -0.00207 -0.06353 D29 -1.68070 0.00092 -0.01086 0.13562 0.12477 -1.55593 D30 1.52459 0.00092 -0.01147 0.12994 0.11845 1.64305 D31 -3.06429 -0.00179 -0.00449 -0.05767 -0.06158 -3.12587 D32 0.00711 0.00163 0.00801 0.01935 0.02677 0.03388 D33 -0.15125 0.00014 0.00581 -0.05572 -0.04992 -0.20118 D34 2.98430 -0.00013 0.00406 -0.06121 -0.05713 2.92717 D35 2.96765 0.00010 0.00235 -0.01483 -0.01247 2.95518 D36 -1.22627 0.00008 0.00232 -0.01526 -0.01294 -1.23921 D37 0.82592 0.00003 0.00333 -0.02502 -0.02168 0.80424 D38 -0.18029 -0.00020 0.00052 -0.02065 -0.02013 -0.20042 D39 1.90898 -0.00021 0.00049 -0.02108 -0.02060 1.88837 D40 -2.32202 -0.00026 0.00150 -0.03084 -0.02934 -2.35136 Item Value Threshold Converged? Maximum Force 0.002137 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.275170 0.001800 NO RMS Displacement 0.077451 0.001200 NO Predicted change in Energy=-5.093598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:47:19 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912922 -2.339846 0.066684 2 6 0 -2.780124 -1.268976 -0.219298 3 6 0 -2.292303 0.045022 -0.198115 4 6 0 -0.933045 0.315138 0.089086 5 6 0 -0.075730 -0.777676 0.403158 6 6 0 -0.566611 -2.095614 0.378653 7 6 0 -0.412033 1.721392 0.040138 8 8 0 -1.422132 2.637562 -0.045299 9 8 0 0.754275 2.073680 0.087977 10 8 0 1.220575 -0.544667 0.798783 11 6 0 2.212527 -0.462751 -0.179337 12 8 0 2.034775 -0.781335 -1.326862 13 6 0 3.473057 0.089738 0.441286 14 1 0 -2.289892 -3.378773 0.050051 15 1 0 -3.840448 -1.460564 -0.462515 16 1 0 -2.957258 0.895793 -0.422123 17 1 0 0.126574 -2.918406 0.621708 18 1 0 -0.953862 3.502288 -0.084586 19 1 0 4.319718 -0.017694 -0.265876 20 1 0 3.286781 1.165430 0.657007 21 1 0 3.696789 -0.410301 1.408763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407334 0.000000 3 C 2.429330 1.401787 0.000000 4 C 2.830124 2.452798 1.415285 0.000000 5 C 2.434926 2.818257 2.439581 1.424034 0.000000 6 C 1.403398 2.437317 2.809448 2.455575 1.406601 7 C 4.329783 3.823279 2.530296 1.500466 2.547591 8 O 5.002800 4.139499 2.738944 2.377166 3.698346 9 O 5.156899 4.874397 3.671368 2.437113 2.986382 10 O 3.684757 4.191265 3.698899 2.425080 1.375216 11 C 4.539090 5.057485 4.533396 3.251428 2.382142 12 O 4.467128 4.964649 4.547586 3.466283 2.728959 13 C 5.920471 6.433098 5.800880 4.425899 3.653458 14 H 1.105329 2.182687 3.432778 3.935421 3.434080 15 H 2.183700 1.104603 2.175649 3.451141 3.922859 16 H 3.434957 2.181453 1.102794 2.167010 3.432898 17 H 2.191421 3.446274 3.912158 3.444167 2.161346 18 H 5.922263 5.110610 3.709043 3.191945 4.396260 19 H 6.659489 7.209413 6.612666 5.275253 4.510559 20 H 6.298599 6.595573 5.754366 4.341942 3.891861 21 H 6.082202 6.733373 6.217605 4.868591 3.921494 6 7 8 9 10 6 C 0.000000 7 C 3.835104 0.000000 8 O 4.828520 1.366370 0.000000 9 O 4.383178 1.219291 2.252215 0.000000 10 O 2.403327 2.894127 4.221724 2.752893 0.000000 11 C 3.271269 3.421543 4.779189 2.937930 1.395492 12 O 3.376880 3.757552 5.028068 3.434030 2.288515 13 C 4.593322 4.232864 5.539950 3.384173 2.367266 14 H 2.173516 5.434900 6.079341 6.244809 4.573416 15 H 3.439311 4.704416 4.776710 5.822834 5.295629 16 H 3.912154 2.715413 2.352098 3.927225 4.584738 17 H 1.102981 4.707021 5.806218 5.059625 2.619700 18 H 5.630369 1.865670 0.984160 2.233480 4.678286 19 H 5.348774 5.050498 6.329919 4.148667 3.319019 20 H 5.055741 3.790890 4.983399 2.749963 2.685841 21 H 4.698722 4.826973 6.132465 4.070998 2.553775 11 12 13 14 15 11 C 0.000000 12 O 1.204120 0.000000 13 C 1.509753 2.440035 0.000000 14 H 5.369132 5.229275 6.737597 0.000000 15 H 6.141198 5.977181 7.530448 2.519221 0.000000 16 H 5.350818 5.343379 6.537901 4.352039 2.516758 17 H 3.320108 3.464856 4.503380 2.525477 4.363268 18 H 5.075089 5.368857 5.614237 7.010856 5.753703 19 H 2.155417 2.632452 1.108357 7.421833 8.289080 20 H 2.122373 3.048467 1.112811 7.219243 7.677667 21 H 2.174362 3.222360 1.111803 6.818965 7.836752 16 17 18 19 20 16 H 0.000000 17 H 5.014750 0.000000 18 H 3.304745 6.549160 0.000000 19 H 7.335751 5.175364 6.343011 0.000000 20 H 6.342338 5.163901 4.898359 1.821662 0.000000 21 H 7.023843 4.433564 6.258355 1.829370 1.793369 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249544 -1.990400 -0.065316 2 6 0 2.957752 -0.802291 0.194350 3 6 0 2.284027 0.426817 0.174509 4 6 0 0.894391 0.494107 -0.085139 5 6 0 0.198577 -0.714562 -0.372948 6 6 0 0.875970 -1.947093 -0.349823 7 6 0 0.175869 1.810385 -0.034796 8 8 0 1.043804 2.864135 0.022373 9 8 0 -1.029954 1.989357 -0.059888 10 8 0 -1.125606 -0.675952 -0.742091 11 6 0 -2.098816 -0.728874 0.256638 12 8 0 -1.853369 -1.006753 1.402257 13 6 0 -3.438569 -0.371253 -0.340457 14 1 0 2.773594 -2.963475 -0.049556 15 1 0 4.039387 -0.835668 0.415934 16 1 0 2.822860 1.367218 0.378129 17 1 0 0.304762 -2.864095 -0.572072 18 1 0 0.455867 3.652185 0.065710 19 1 0 -4.246089 -0.593176 0.385570 20 1 0 -3.414848 0.717854 -0.567684 21 1 0 -3.607000 -0.908160 -1.299347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0950845 0.7461179 0.4858503 Leave Link 202 at Tue Nov 11 00:47:20 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.9145407809 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:47:20 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70036899612 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:48:20 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:48:21 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.573073023593 Leave Link 401 at Tue Nov 11 00:48:24 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.224320271935 DIIS: error= 7.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.224320271935 IErMin= 1 ErrMin= 7.28D-03 ErrMax= 7.28D-03 EMaxC= 1.00D-01 BMatC= 3.95D-02 BMatP= 3.95D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.54D-03 MaxDP=4.67D-02 OVMax= 5.15D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.53D-03 CP: 9.96D-01 E= -648.274493902171 Delta-E= -0.050173630236 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.274493902171 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 3.95D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: 0.174D-01 0.983D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.171D-01 0.983D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.00D-04 MaxDP=1.88D-02 DE=-5.02D-02 OVMax= 3.15D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.92D-04 CP: 9.97D-01 9.50D-01 E= -648.271339242376 Delta-E= 0.003154659795 Rises=F Damp=F DIIS: error= 6.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.274493902171 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 6.09D-03 EMaxC= 1.00D-01 BMatC= 4.73D-03 BMatP= 8.85D-04 IDIUse=3 WtCom= 1.14D-01 WtEn= 8.86D-01 Coeff-Com: -0.230D-02 0.715D+00 0.288D+00 Coeff-En: 0.000D+00 0.802D+00 0.198D+00 Coeff: -0.261D-03 0.792D+00 0.208D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=1.27D-02 DE= 3.15D-03 OVMax= 2.17D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 8.68D-05 CP: 9.96D-01 9.60D-01 4.30D-01 E= -648.275059193095 Delta-E= -0.003719950718 Rises=F Damp=F DIIS: error= 9.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275059193095 IErMin= 4 ErrMin= 9.23D-04 ErrMax= 9.23D-04 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 8.85D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 Coeff-Com: -0.474D-03 0.283D+00-0.659D-02 0.724D+00 Coeff-En: 0.000D+00 0.146D+00 0.000D+00 0.854D+00 Coeff: -0.469D-03 0.282D+00-0.653D-02 0.725D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=1.47D-03 DE=-3.72D-03 OVMax= 2.85D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.63D-05 CP: 9.96D-01 9.71D-01 3.07D-01 6.88D-01 E= -648.275166216191 Delta-E= -0.000107023096 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275166216191 IErMin= 5 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.857D-04 0.178D+00-0.106D-01 0.498D+00 0.335D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.856D-04 0.178D+00-0.106D-01 0.498D+00 0.336D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=6.68D-04 DE=-1.07D-04 OVMax= 9.75D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 7.44D-06 CP: 9.96D-01 9.71D-01 3.11D-01 7.32D-01 3.60D-01 E= -648.275177743307 Delta-E= -0.000011527115 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.275177743307 IErMin= 6 ErrMin= 6.16D-05 ErrMax= 6.16D-05 EMaxC= 1.00D-01 BMatC= 9.58D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-04 0.101D+00-0.723D-02 0.289D+00 0.232D+00 0.385D+00 Coeff: -0.239D-04 0.101D+00-0.723D-02 0.289D+00 0.232D+00 0.385D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=2.66D-04 DE=-1.15D-05 OVMax= 4.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -648.275109717848 Delta-E= 0.000068025458 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.275109717848 IErMin= 1 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 2.50D-07 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=2.66D-04 DE= 6.80D-05 OVMax= 4.42D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -648.275108768212 Delta-E= 0.000000949636 Rises=F Damp=F DIIS: error= 7.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.275109717848 IErMin= 1 ErrMin= 2.98D-05 ErrMax= 7.56D-05 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D+00 0.275D+00 Coeff: 0.725D+00 0.275D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=2.78D-04 DE= 9.50D-07 OVMax= 4.00D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.90D-06 CP: 1.00D+00 8.44D-01 E= -648.275109943041 Delta-E= -0.000001174829 Rises=F Damp=F DIIS: error= 8.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.275109943041 IErMin= 3 ErrMin= 8.74D-06 ErrMax= 8.74D-06 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D+00 0.162D+00 0.613D+00 Coeff: 0.225D+00 0.162D+00 0.613D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=4.80D-05 DE=-1.17D-06 OVMax= 7.76D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 8.59D-01 8.41D-01 E= -648.275109961939 Delta-E= -0.000000018898 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275109961939 IErMin= 4 ErrMin= 6.87D-06 ErrMax= 6.87D-06 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-02 0.635D-01 0.485D+00 0.445D+00 Coeff: 0.597D-02 0.635D-01 0.485D+00 0.445D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=2.55D-05 DE=-1.89D-08 OVMax= 2.88D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 8.65D-01 8.75D-01 4.50D-01 E= -648.275109980746 Delta-E= -0.000000018806 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275109980746 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 7.64D-10 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.375D-01 0.304D+00 0.294D+00 0.366D+00 Coeff: -0.165D-02 0.375D-01 0.304D+00 0.294D+00 0.366D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=7.38D-06 DE=-1.88D-08 OVMax= 1.30D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.69D-08 CP: 1.00D+00 8.65D-01 8.74D-01 4.60D-01 5.37D-01 E= -648.275109981319 Delta-E= -0.000000000573 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.275109981319 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 7.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-02 0.176D-01 0.149D+00 0.149D+00 0.282D+00 0.405D+00 Coeff: -0.215D-02 0.176D-01 0.149D+00 0.149D+00 0.282D+00 0.405D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=2.44D-06 DE=-5.73D-10 OVMax= 4.72D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 8.66D-01 8.74D-01 4.57D-01 5.59D-01 CP: 5.03D-01 E= -648.275109981389 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.275109981389 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.722D-02 0.628D-01 0.643D-01 0.141D+00 0.263D+00 Coeff-Com: 0.463D+00 Coeff: -0.108D-02 0.722D-02 0.628D-01 0.643D-01 0.141D+00 0.263D+00 Coeff: 0.463D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=5.28D-07 DE=-7.03D-11 OVMax= 7.42D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 8.66D-01 8.75D-01 4.60D-01 5.51D-01 CP: 5.40D-01 6.79D-01 E= -648.275109981346 Delta-E= 0.000000000043 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -648.275109981389 IErMin= 8 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 4.81D-13 BMatP= 9.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-03 0.217D-02 0.197D-01 0.207D-01 0.491D-01 0.101D+00 Coeff-Com: 0.245D+00 0.562D+00 Coeff: -0.410D-03 0.217D-02 0.197D-01 0.207D-01 0.491D-01 0.101D+00 Coeff: 0.245D+00 0.562D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.49D-09 MaxDP=1.77D-07 DE= 4.30D-11 OVMax= 3.18D-07 SCF Done: E(RB-VWN5+P8) = -648.275109981 A.U. after 14 cycles Convg = 0.4490D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417304556943D+02 PE=-3.067136995238D+03 EE= 1.000216888781D+03 Leave Link 502 at Tue Nov 11 00:51:02 2003, MaxMem= 12582912 cpu: 157.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:51:03 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:51:04 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:51:33 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.36412228D-01 9.89474079D-02-5.21591371D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827142 -0.001624509 -0.000080886 2 6 -0.001313652 -0.000102247 0.000073132 3 6 -0.000528583 0.001007082 -0.001326207 4 6 0.002108060 0.000164858 -0.001286848 5 6 -0.007529476 0.001249887 -0.003085993 6 6 0.001872503 0.000915295 0.001758146 7 6 -0.006556313 -0.001961089 0.004711367 8 8 0.002684558 0.000290241 -0.001106053 9 8 0.003579843 -0.000880124 -0.001424258 10 8 0.003745545 -0.001867922 0.000384423 11 6 0.004247454 0.002908280 0.005652695 12 8 -0.001724709 -0.000822268 -0.003583154 13 6 0.000287067 -0.000131409 0.000245870 14 1 0.001122641 0.002693019 -0.000079748 15 1 0.002740122 0.000535988 0.000880538 16 1 0.001466825 -0.002470856 0.000368948 17 1 -0.001598032 0.001670811 -0.000545083 18 1 -0.001846168 -0.000711826 -0.000079808 19 1 -0.002231682 0.000381732 0.002067010 20 1 0.000973876 -0.002375813 -0.000797820 21 1 -0.000672737 0.001130868 -0.002746272 ------------------------------------------------------------------- Cartesian Forces: Max 0.007529476 RMS 0.002310574 Leave Link 716 at Tue Nov 11 00:51:33 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004576946 RMS 0.001475007 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 2.50D-01 RLast= 3.45D-01 DXMaxT set to 2.67D-01 Eigenvalues --- 0.00343 0.00792 0.01054 0.01344 0.01663 Eigenvalues --- 0.01993 0.02068 0.02112 0.02117 0.02135 Eigenvalues --- 0.02148 0.02164 0.02204 0.02222 0.02276 Eigenvalues --- 0.05827 0.07281 0.07819 0.15699 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16284 0.22007 0.22287 0.23495 0.24636 Eigenvalues --- 0.24991 0.24998 0.24999 0.25107 0.25566 Eigenvalues --- 0.26793 0.32596 0.33850 0.33975 0.34272 Eigenvalues --- 0.34668 0.34928 0.34952 0.35024 0.39228 Eigenvalues --- 0.41324 0.42264 0.44011 0.44984 0.45985 Eigenvalues --- 0.46294 0.47628 0.51097 0.52984 0.54982 Eigenvalues --- 0.94749 0.983501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.22584081D-04. Quartic linear search produced a step of -0.41841. Iteration 1 RMS(Cart)= 0.03122878 RMS(Int)= 0.00063418 Iteration 2 RMS(Cart)= 0.00086071 RMS(Int)= 0.00005728 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00005727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65947 -0.00172 -0.00061 -0.00151 -0.00212 2.65735 R2 2.65204 -0.00141 0.00009 -0.00194 -0.00185 2.65019 R3 2.08877 -0.00291 -0.00250 -0.00230 -0.00480 2.08397 R4 2.64899 -0.00165 -0.00030 -0.00170 -0.00200 2.64699 R5 2.08740 -0.00292 -0.00236 -0.00246 -0.00482 2.08258 R6 2.67450 -0.00112 -0.00051 -0.00096 -0.00148 2.67302 R7 2.08398 -0.00286 -0.00206 -0.00272 -0.00478 2.07920 R8 2.69103 -0.00304 -0.00520 0.00128 -0.00393 2.68711 R9 2.83547 -0.00386 -0.00266 -0.00391 -0.00657 2.82890 R10 2.65809 -0.00291 -0.00272 -0.00091 -0.00363 2.65446 R11 2.59878 0.00458 0.00925 -0.00392 0.00533 2.60411 R12 2.08433 -0.00237 -0.00218 -0.00172 -0.00390 2.08043 R13 2.58207 -0.00083 -0.00350 0.00286 -0.00064 2.58143 R14 2.30413 0.00312 0.00069 0.00128 0.00197 2.30609 R15 1.85979 -0.00150 -0.00132 -0.00033 -0.00166 1.85813 R16 2.63710 0.00010 -0.00628 0.00678 0.00050 2.63759 R17 2.27546 0.00389 0.00340 -0.00129 0.00211 2.27757 R18 2.85302 -0.00225 -0.00203 -0.00190 -0.00393 2.84909 R19 2.09449 -0.00306 -0.00263 -0.00248 -0.00511 2.08938 R20 2.10291 -0.00262 -0.00229 -0.00214 -0.00443 2.09848 R21 2.10100 -0.00303 -0.00243 -0.00271 -0.00514 2.09587 A1 2.09889 -0.00034 -0.00068 -0.00006 -0.00074 2.09815 A2 2.09670 0.00027 0.00066 0.00008 0.00073 2.09744 A3 2.08759 0.00007 0.00002 -0.00001 0.00001 2.08760 A4 2.08950 -0.00016 0.00058 -0.00063 -0.00004 2.08946 A5 2.09933 0.00010 -0.00010 0.00018 0.00008 2.09940 A6 2.09435 0.00006 -0.00048 0.00045 -0.00003 2.09432 A7 2.11320 -0.00008 -0.00052 0.00053 0.00000 2.11320 A8 2.10627 -0.00036 -0.00117 -0.00017 -0.00134 2.10493 A9 2.06358 0.00044 0.00171 -0.00027 0.00144 2.06502 A10 2.06746 -0.00007 -0.00128 0.00125 -0.00003 2.06742 A11 2.10104 0.00038 0.00171 -0.00053 0.00118 2.10222 A12 2.11457 -0.00030 -0.00047 -0.00064 -0.00111 2.11347 A13 2.10029 0.00035 0.00393 -0.00347 0.00046 2.10074 A14 2.09545 0.00258 -0.00280 0.00863 0.00583 2.10128 A15 2.08601 -0.00294 -0.00128 -0.00515 -0.00642 2.07959 A16 2.09638 0.00031 -0.00190 0.00259 0.00069 2.09707 A17 2.12007 -0.00031 -0.00105 0.00030 -0.00075 2.11931 A18 2.06666 0.00000 0.00297 -0.00288 0.00009 2.06675 A19 1.95385 0.00023 -0.00048 0.00108 0.00089 1.95475 A20 2.21636 -0.00214 -0.00556 0.00021 -0.00507 2.21130 A21 2.11280 0.00195 0.00510 -0.00126 0.00413 2.11693 A22 1.81305 0.00240 0.00716 0.00110 0.00826 1.82131 A23 2.06956 0.00024 -0.00369 0.00432 0.00063 2.07019 A24 2.15018 -0.00199 0.00004 -0.00475 -0.00471 2.14547 A25 1.90375 0.00156 0.00362 -0.00015 0.00347 1.90722 A26 2.22917 0.00043 -0.00363 0.00494 0.00130 2.23047 A27 1.91776 0.00012 -0.00145 0.00150 0.00006 1.91782 A28 1.86886 0.00068 0.00751 -0.00499 0.00252 1.87138 A29 1.94029 -0.00039 -0.00121 -0.00013 -0.00133 1.93896 A30 1.92330 -0.00046 -0.00285 0.00110 -0.00175 1.92155 A31 1.93680 -0.00006 -0.00160 0.00083 -0.00076 1.93604 A32 1.87523 0.00013 -0.00013 0.00149 0.00137 1.87660 D1 0.00558 0.00001 -0.00117 0.00148 0.00030 0.00588 D2 -3.13902 0.00005 0.00056 0.00061 0.00117 -3.13785 D3 -3.13959 0.00009 -0.00108 0.00380 0.00271 -3.13688 D4 -0.00100 0.00013 0.00065 0.00293 0.00358 0.00258 D5 -0.00331 0.00001 -0.00191 0.00269 0.00077 -0.00255 D6 3.12433 0.00011 0.00021 0.00284 0.00305 3.12738 D7 -3.14135 -0.00008 -0.00201 0.00039 -0.00163 3.14020 D8 -0.01371 0.00003 0.00012 0.00053 0.00065 -0.01306 D9 0.01521 -0.00026 0.00033 -0.00727 -0.00693 0.00828 D10 3.13897 0.00007 0.00272 -0.00104 0.00169 3.14066 D11 -3.12338 -0.00030 -0.00140 -0.00640 -0.00780 -3.13119 D12 0.00038 0.00003 0.00099 -0.00017 0.00082 0.00119 D13 -0.03728 0.00048 0.00352 0.00864 0.01218 -0.02511 D14 3.08788 0.00058 0.00142 0.01385 0.01529 3.10317 D15 3.12172 0.00016 0.00121 0.00256 0.00377 3.12549 D16 -0.03630 0.00026 -0.00089 0.00777 0.00689 -0.02942 D17 0.03929 -0.00045 -0.00653 -0.00448 -0.01101 0.02828 D18 -3.04445 -0.00017 -0.00367 -0.00453 -0.00819 -3.05264 D19 -3.08574 -0.00056 -0.00445 -0.00973 -0.01416 -3.09990 D20 0.11371 -0.00028 -0.00159 -0.00977 -0.01135 0.10236 D21 0.20299 -0.00107 0.03461 -0.06441 -0.02987 0.17312 D22 -2.95807 0.00105 0.07371 -0.06236 0.01142 -2.94665 D23 -2.95548 -0.00096 0.03245 -0.05905 -0.02667 -2.98215 D24 0.16664 0.00116 0.07156 -0.05699 0.01463 0.18127 D25 -0.01952 0.00021 0.00581 -0.00111 0.00469 -0.01483 D26 3.13560 0.00011 0.00377 -0.00127 0.00248 3.13808 D27 3.06453 0.00012 0.00290 -0.00061 0.00231 3.06684 D28 -0.06353 0.00002 0.00086 -0.00077 0.00011 -0.06343 D29 -1.55593 0.00093 -0.05221 0.08952 0.03731 -1.51862 D30 1.64305 0.00110 -0.04956 0.08942 0.03987 1.68292 D31 -3.12587 0.00103 0.02576 -0.00544 0.02019 -3.10567 D32 0.03388 -0.00090 -0.01120 -0.00737 -0.01844 0.01544 D33 -0.20118 0.00098 0.02089 0.00291 0.02382 -0.17736 D34 2.92717 0.00120 0.02390 0.00567 0.02956 2.95673 D35 2.95518 -0.00027 0.00522 -0.01667 -0.01146 2.94372 D36 -1.23921 -0.00035 0.00541 -0.01746 -0.01204 -1.25125 D37 0.80424 -0.00001 0.00907 -0.01869 -0.00963 0.79461 D38 -0.20042 -0.00005 0.00842 -0.01385 -0.00542 -0.20585 D39 1.88837 -0.00013 0.00862 -0.01464 -0.00601 1.88237 D40 -2.35136 0.00021 0.01228 -0.01587 -0.00359 -2.35495 Item Value Threshold Converged? Maximum Force 0.004577 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.182533 0.001800 NO RMS Displacement 0.031201 0.001200 NO Predicted change in Energy=-3.058169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:51:34 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911667 -2.339780 0.077466 2 6 0 -2.778751 -1.272311 -0.215963 3 6 0 -2.291938 0.041051 -0.204262 4 6 0 -0.935418 0.314359 0.088956 5 6 0 -0.077523 -0.775056 0.403842 6 6 0 -0.566662 -2.091720 0.387636 7 6 0 -0.418820 1.718834 0.049513 8 8 0 -1.427566 2.631852 -0.072465 9 8 0 0.749839 2.067496 0.092828 10 8 0 1.223231 -0.546980 0.797545 11 6 0 2.207348 -0.425388 -0.184727 12 8 0 2.010321 -0.684743 -1.345121 13 6 0 3.482232 0.073204 0.447066 14 1 0 -2.285877 -3.377073 0.066052 15 1 0 -3.836741 -1.465615 -0.456404 16 1 0 -2.957285 0.887107 -0.432487 17 1 0 0.126336 -2.911103 0.633365 18 1 0 -0.966809 3.499141 -0.121013 19 1 0 4.318512 -0.019097 -0.270276 20 1 0 3.322677 1.139755 0.711926 21 1 0 3.703271 -0.474496 1.385808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406210 0.000000 3 C 2.427413 1.400729 0.000000 4 C 2.828011 2.451198 1.414504 0.000000 5 C 2.432892 2.815680 2.437099 1.421957 0.000000 6 C 1.402418 2.434974 2.806355 2.452428 1.404679 7 C 4.324548 3.819253 2.527435 1.496990 2.541951 8 O 4.997395 4.133858 2.734366 2.374667 3.695471 9 O 5.148585 4.868327 3.667036 2.431789 2.976804 10 O 3.682422 4.191559 3.702136 2.429767 1.378036 11 C 4.549717 5.057612 4.523442 3.240233 2.385230 12 O 4.488305 4.955345 4.509741 3.425224 2.725091 13 C 5.920577 6.438161 5.810877 4.438696 3.659681 14 H 1.102787 2.180018 3.428801 3.930767 3.429493 15 H 2.180618 1.102054 2.172565 3.447231 3.917731 16 H 3.430185 2.177577 1.100266 2.165153 3.428594 17 H 2.188353 3.441879 3.907030 3.439085 2.157994 18 H 5.918205 5.104792 3.704225 3.191851 4.397165 19 H 6.657449 7.207263 6.611054 5.276744 4.511213 20 H 6.317283 6.626195 5.794002 4.381866 3.914432 21 H 6.059585 6.724492 6.223877 4.880733 3.917780 6 7 8 9 10 6 C 0.000000 7 C 3.828381 0.000000 8 O 4.823378 1.366034 0.000000 9 O 4.372546 1.220331 2.255418 0.000000 10 O 2.399576 2.896514 4.229493 2.748856 0.000000 11 C 3.286243 3.398428 4.750991 2.901007 1.395754 12 O 3.409233 3.690923 4.943533 3.351317 2.286811 13 C 4.591728 4.252570 5.560818 3.401272 2.368659 14 H 2.170541 5.427194 6.071496 6.233748 4.567094 15 H 3.434797 4.698814 4.768729 5.815604 5.293355 16 H 3.906544 2.714387 2.348146 3.925818 4.587624 17 H 1.100917 4.698339 5.799755 5.046522 2.611362 18 H 5.628194 1.870526 0.983282 2.245488 4.691601 19 H 5.347293 5.056183 6.331198 4.149836 3.316575 20 H 5.067007 3.843556 5.040479 2.804190 2.694453 21 H 4.673767 4.856750 6.172637 4.105640 2.549884 11 12 13 14 15 11 C 0.000000 12 O 1.205238 0.000000 13 C 1.507675 2.439864 0.000000 14 H 5.381859 5.262829 6.732062 0.000000 15 H 6.138966 5.965544 7.533365 2.516308 0.000000 16 H 5.334554 5.289680 6.550070 4.345407 2.511836 17 H 3.343451 3.524270 4.494756 2.521457 4.356950 18 H 5.047897 5.278885 5.643910 7.004088 5.744372 19 H 2.151605 2.631753 1.105651 7.416676 8.284638 20 H 2.120759 3.046722 1.110469 7.230129 7.707803 21 H 2.169511 3.219978 1.109085 6.785029 7.824823 16 17 18 19 20 16 H 0.000000 17 H 5.007111 0.000000 18 H 3.298747 6.546395 0.000000 19 H 7.333808 5.172486 6.350976 0.000000 20 H 6.388383 5.160642 4.965902 1.816411 0.000000 21 H 7.037270 4.392914 6.314266 1.824425 1.790188 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.261898 -1.981224 -0.057444 2 6 0 2.961503 -0.788246 0.197081 3 6 0 2.279565 0.435058 0.174073 4 6 0 0.891485 0.492321 -0.091966 5 6 0 0.203873 -0.721384 -0.367775 6 6 0 0.888706 -1.947504 -0.340260 7 6 0 0.167244 1.802173 -0.064730 8 8 0 1.026902 2.860582 0.017770 9 8 0 -1.041610 1.967689 -0.086677 10 8 0 -1.124256 -0.702394 -0.734780 11 6 0 -2.095036 -0.711923 0.268029 12 8 0 -1.836925 -0.914179 1.427800 13 6 0 -3.443828 -0.426614 -0.342251 14 1 0 2.790385 -2.948910 -0.036860 15 1 0 4.041314 -0.813044 0.415976 16 1 0 2.812343 1.377165 0.371978 17 1 0 0.324172 -2.867831 -0.555476 18 1 0 0.440113 3.648338 0.062090 19 1 0 -4.241287 -0.630437 0.395977 20 1 0 -3.454604 0.646090 -0.629186 21 1 0 -3.597783 -1.020888 -1.265943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1033988 0.7448457 0.4878984 Leave Link 202 at Tue Nov 11 00:51:34 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.7836888683 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:51:35 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70090873239 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:52:35 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:52:36 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.577202702743 Leave Link 401 at Tue Nov 11 00:52:39 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.270294999248 DIIS: error= 3.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.270294999248 IErMin= 1 ErrMin= 3.66D-03 ErrMax= 3.66D-03 EMaxC= 1.00D-01 BMatC= 3.45D-03 BMatP= 3.45D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.140 Goal= None Shift= 0.000 GapD= 0.140 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.08D-04 MaxDP=2.23D-02 OVMax= 2.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.07D-04 CP: 1.00D+00 E= -648.275547605854 Delta-E= -0.005252606606 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.275547605854 IErMin= 2 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 5.99D-05 BMatP= 3.45D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: 0.596D-02 0.994D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.593D-02 0.994D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=8.07D-05 MaxDP=1.96D-03 DE=-5.25D-03 OVMax= 3.03D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.72D-05 CP: 1.00D+00 9.54D-01 E= -648.275520060312 Delta-E= 0.000027545542 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.275547605854 IErMin= 3 ErrMin= 4.36D-04 ErrMax= 4.36D-04 EMaxC= 1.00D-01 BMatC= 8.82D-05 BMatP= 5.99D-05 IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 Coeff-Com: -0.329D-02 0.556D+00 0.447D+00 Coeff-En: 0.000D+00 0.611D+00 0.389D+00 Coeff: -0.107D-02 0.593D+00 0.408D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=1.74D-03 DE= 2.75D-05 OVMax= 3.01D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.87D-05 CP: 1.00D+00 9.69D-01 4.48D-01 E= -648.275585464079 Delta-E= -0.000065403767 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275585464079 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 5.99D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.215D-03 0.253D+00 0.276D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D+00 0.881D+00 Coeff: -0.215D-03 0.253D+00 0.276D+00 0.471D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=5.92D-04 DE=-6.54D-05 OVMax= 1.24D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.98D-06 CP: 1.00D+00 9.73D-01 5.01D-01 4.45D-01 E= -648.275594940838 Delta-E= -0.000009476759 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275594940838 IErMin= 5 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-05 0.166D+00 0.186D+00 0.334D+00 0.313D+00 Coeff: 0.477D-05 0.166D+00 0.186D+00 0.334D+00 0.313D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=1.35D-04 DE=-9.48D-06 OVMax= 4.75D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.275524211213 Delta-E= 0.000070729625 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.275524211213 IErMin= 1 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=1.35D-04 DE= 7.07D-05 OVMax= 2.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -648.275524025407 Delta-E= 0.000000185806 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.275524211213 IErMin= 1 ErrMin= 1.56D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D+00 0.326D+00 Coeff: 0.674D+00 0.326D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=1.38D-04 DE= 1.86D-07 OVMax= 2.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.00D+00 9.49D-01 E= -648.275524337026 Delta-E= -0.000000311618 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.275524337026 IErMin= 3 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-01 0.274D+00 0.649D+00 Coeff: 0.767D-01 0.274D+00 0.649D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=4.52D-05 DE=-3.12D-07 OVMax= 8.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.84D-07 CP: 1.00D+00 9.66D-01 7.26D-01 E= -648.275524384191 Delta-E= -0.000000047166 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275524384191 IErMin= 4 ErrMin= 3.98D-06 ErrMax= 3.98D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 6.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02 0.165D+00 0.447D+00 0.387D+00 Coeff: 0.116D-02 0.165D+00 0.447D+00 0.387D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=1.62D-05 DE=-4.72D-08 OVMax= 2.95D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 9.69D-01 7.38D-01 4.63D-01 E= -648.275524392519 Delta-E= -0.000000008328 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275524392519 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.911D-01 0.253D+00 0.248D+00 0.411D+00 Coeff: -0.274D-02 0.911D-01 0.253D+00 0.248D+00 0.411D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=4.29D-06 DE=-8.33D-09 OVMax= 1.07D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.02D-08 CP: 1.00D+00 9.70D-01 7.41D-01 4.82D-01 5.46D-01 E= -648.275524392978 Delta-E= -0.000000000459 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.275524392978 IErMin= 6 ErrMin= 4.34D-07 ErrMax= 4.34D-07 EMaxC= 1.00D-01 BMatC= 4.96D-11 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.423D-01 0.119D+00 0.122D+00 0.277D+00 0.442D+00 Coeff: -0.181D-02 0.423D-01 0.119D+00 0.122D+00 0.277D+00 0.442D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=1.18D-06 DE=-4.59D-10 OVMax= 2.89D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 9.70D-01 7.39D-01 4.69D-01 5.81D-01 CP: 5.39D-01 E= -648.275524392964 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -648.275524392978 IErMin= 7 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 4.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-03 0.180D-01 0.512D-01 0.538D-01 0.145D+00 0.330D+00 Coeff-Com: 0.403D+00 Coeff: -0.906D-03 0.180D-01 0.512D-01 0.538D-01 0.145D+00 0.330D+00 Coeff: 0.403D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=5.28D-07 DE= 1.48D-11 OVMax= 8.94D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 9.99D-09 CP: 1.00D+00 9.70D-01 7.39D-01 4.70D-01 5.70D-01 CP: 6.21D-01 6.04D-01 E= -648.275524392964 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -648.275524392978 IErMin= 8 ErrMin= 5.62D-08 ErrMax= 5.62D-08 EMaxC= 1.00D-01 BMatC= 7.52D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.604D-02 0.176D-01 0.187D-01 0.557D-01 0.151D+00 Coeff-Com: 0.256D+00 0.495D+00 Coeff: -0.373D-03 0.604D-02 0.176D-01 0.187D-01 0.557D-01 0.151D+00 Coeff: 0.256D+00 0.495D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=1.86D-07 DE=-9.09D-13 OVMax= 3.41D-07 SCF Done: E(RB-VWN5+P8) = -648.275524393 A.U. after 13 cycles Convg = 0.5463D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417635400326D+02 PE=-3.068930378592D+03 EE= 1.001107625298D+03 Leave Link 502 at Tue Nov 11 00:55:09 2003, MaxMem= 12582912 cpu: 148.9 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:55:10 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:55:10 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:55:40 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.30681549D-01 6.78248610D-02-5.31047710D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513108 -0.000969407 -0.000030413 2 6 -0.000668915 -0.000025450 -0.000119671 3 6 -0.000340283 0.000360779 -0.000226742 4 6 0.001492908 0.000246582 -0.000193060 5 6 -0.004414508 0.001565539 -0.002056925 6 6 0.001366793 0.000413522 0.001293049 7 6 -0.003878842 -0.000839473 -0.001113889 8 8 0.002100808 0.000090434 0.000574724 9 8 0.001671956 -0.000071950 0.000700095 10 8 0.002841919 -0.002030815 0.000630457 11 6 0.001453500 0.001364626 0.003269516 12 8 -0.000681559 -0.000297132 -0.002196506 13 6 -0.000432371 -0.000115786 0.000154768 14 1 0.000507029 0.001187453 0.000020977 15 1 0.001200722 0.000249522 0.000340292 16 1 0.000638431 -0.001130045 0.000092458 17 1 -0.000688577 0.000697734 -0.000265108 18 1 -0.001011090 -0.000523487 -0.000029287 19 1 -0.001006519 0.000232880 0.000907274 20 1 0.000702281 -0.000972579 -0.000501157 21 1 -0.000340575 0.000567051 -0.001250851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414508 RMS 0.001290757 Leave Link 716 at Tue Nov 11 00:55:40 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002473863 RMS 0.000769972 Search for a local minimum. Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.36D+00 RLast= 9.62D-02 DXMaxT set to 2.89D-01 Eigenvalues --- 0.00217 0.00792 0.01053 0.01216 0.01672 Eigenvalues --- 0.01990 0.02003 0.02074 0.02117 0.02131 Eigenvalues --- 0.02142 0.02156 0.02164 0.02218 0.02239 Eigenvalues --- 0.07095 0.07415 0.07895 0.15630 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16204 0.21998 0.22217 0.23348 0.24117 Eigenvalues --- 0.24727 0.24997 0.24999 0.25089 0.26014 Eigenvalues --- 0.26539 0.32439 0.33852 0.33961 0.34200 Eigenvalues --- 0.34601 0.34924 0.34952 0.35012 0.36217 Eigenvalues --- 0.40963 0.41715 0.42937 0.44988 0.45870 Eigenvalues --- 0.46312 0.47544 0.49559 0.51378 0.54073 Eigenvalues --- 0.93903 0.964131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23334610D-04. Quartic linear search produced a step of 0.59557. Maximum step size ( 0.289) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.08759142 RMS(Int)= 0.00514528 Iteration 2 RMS(Cart)= 0.00655821 RMS(Int)= 0.00004535 Iteration 3 RMS(Cart)= 0.00004857 RMS(Int)= 0.00004077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65735 -0.00064 -0.00126 -0.00094 -0.00221 2.65514 R2 2.65019 -0.00049 -0.00110 -0.00151 -0.00262 2.64756 R3 2.08397 -0.00129 -0.00286 -0.00160 -0.00446 2.07951 R4 2.64699 -0.00058 -0.00119 -0.00113 -0.00233 2.64467 R5 2.08258 -0.00127 -0.00287 -0.00168 -0.00455 2.07803 R6 2.67302 -0.00026 -0.00088 0.00014 -0.00074 2.67229 R7 2.07920 -0.00127 -0.00285 -0.00198 -0.00482 2.07438 R8 2.68711 -0.00136 -0.00234 0.00338 0.00105 2.68815 R9 2.82890 -0.00165 -0.00391 -0.00327 -0.00718 2.82172 R10 2.65446 -0.00132 -0.00216 -0.00010 -0.00227 2.65219 R11 2.60411 0.00247 0.00317 -0.00477 -0.00160 2.60251 R12 2.08043 -0.00101 -0.00232 -0.00091 -0.00323 2.07720 R13 2.58143 -0.00115 -0.00038 0.00132 0.00094 2.58237 R14 2.30609 0.00161 0.00117 0.00141 0.00258 2.30867 R15 1.85813 -0.00093 -0.00099 -0.00080 -0.00179 1.85635 R16 2.63759 -0.00042 0.00030 0.00746 0.00776 2.64535 R17 2.27757 0.00229 0.00126 -0.00121 0.00005 2.27762 R18 2.84909 -0.00130 -0.00234 -0.00308 -0.00542 2.84368 R19 2.08938 -0.00137 -0.00304 -0.00179 -0.00483 2.08454 R20 2.09848 -0.00116 -0.00264 -0.00159 -0.00423 2.09425 R21 2.09587 -0.00141 -0.00306 -0.00234 -0.00540 2.09047 A1 2.09815 -0.00030 -0.00044 -0.00093 -0.00139 2.09676 A2 2.09744 0.00022 0.00044 0.00071 0.00115 2.09859 A3 2.08760 0.00008 0.00001 0.00023 0.00024 2.08784 A4 2.08946 -0.00005 -0.00003 -0.00089 -0.00092 2.08854 A5 2.09940 0.00005 0.00004 0.00043 0.00047 2.09988 A6 2.09432 0.00000 -0.00002 0.00046 0.00045 2.09477 A7 2.11320 0.00014 0.00000 0.00245 0.00244 2.11563 A8 2.10493 -0.00029 -0.00080 -0.00119 -0.00201 2.10292 A9 2.06502 0.00016 0.00086 -0.00123 -0.00039 2.06463 A10 2.06742 -0.00041 -0.00002 -0.00100 -0.00109 2.06633 A11 2.10222 0.00016 0.00070 -0.00255 -0.00194 2.10028 A12 2.11347 0.00025 -0.00066 0.00381 0.00306 2.11653 A13 2.10074 0.00049 0.00027 -0.00318 -0.00291 2.09784 A14 2.10128 0.00197 0.00347 0.01742 0.02088 2.12216 A15 2.07959 -0.00246 -0.00382 -0.01445 -0.01828 2.06131 A16 2.09707 0.00013 0.00041 0.00372 0.00412 2.10119 A17 2.11931 -0.00015 -0.00045 0.00019 -0.00026 2.11905 A18 2.06675 0.00002 0.00005 -0.00388 -0.00383 2.06292 A19 1.95475 0.00037 0.00053 0.00154 0.00193 1.95667 A20 2.21130 -0.00086 -0.00302 0.00366 0.00049 2.21179 A21 2.11693 0.00050 0.00246 -0.00481 -0.00250 2.11443 A22 1.82131 0.00121 0.00492 0.00076 0.00568 1.82700 A23 2.07019 -0.00068 0.00037 0.00106 0.00144 2.07163 A24 2.14547 -0.00059 -0.00280 -0.00294 -0.00583 2.13964 A25 1.90722 0.00061 0.00206 -0.00162 0.00036 1.90757 A26 2.23047 -0.00003 0.00078 0.00471 0.00540 2.23586 A27 1.91782 -0.00004 0.00004 0.00055 0.00059 1.91841 A28 1.87138 0.00069 0.00150 -0.00366 -0.00216 1.86922 A29 1.93896 -0.00025 -0.00079 -0.00001 -0.00080 1.93816 A30 1.92155 -0.00043 -0.00104 -0.00099 -0.00203 1.91951 A31 1.93604 0.00002 -0.00045 0.00125 0.00080 1.93684 A32 1.87660 0.00003 0.00082 0.00270 0.00351 1.88011 D1 0.00588 -0.00006 0.00018 -0.00293 -0.00276 0.00312 D2 -3.13785 0.00000 0.00070 -0.00062 0.00006 -3.13779 D3 -3.13688 -0.00002 0.00161 -0.00042 0.00120 -3.13568 D4 0.00258 0.00004 0.00213 0.00189 0.00402 0.00661 D5 -0.00255 0.00000 0.00046 0.00243 0.00290 0.00036 D6 3.12738 0.00009 0.00182 0.00480 0.00665 3.13403 D7 3.14020 -0.00004 -0.00097 -0.00006 -0.00104 3.13917 D8 -0.01306 0.00004 0.00039 0.00231 0.00271 -0.01035 D9 0.00828 -0.00003 -0.00413 -0.00161 -0.00575 0.00253 D10 3.14066 0.00007 0.00101 0.00206 0.00306 -3.13947 D11 -3.13119 -0.00009 -0.00465 -0.00391 -0.00857 -3.13975 D12 0.00119 0.00001 0.00049 -0.00024 0.00025 0.00144 D13 -0.02511 0.00018 0.00725 0.00650 0.01378 -0.01133 D14 3.10317 0.00035 0.00911 0.02858 0.03768 3.14085 D15 3.12549 0.00009 0.00225 0.00291 0.00516 3.13066 D16 -0.02942 0.00026 0.00410 0.02499 0.02907 -0.00035 D17 0.02828 -0.00023 -0.00656 -0.00704 -0.01359 0.01469 D18 -3.05264 -0.00004 -0.00488 -0.00246 -0.00727 -3.05991 D19 -3.09990 -0.00041 -0.00843 -0.02922 -0.03769 -3.13759 D20 0.10236 -0.00022 -0.00676 -0.02465 -0.03137 0.07099 D21 0.17312 0.00029 -0.01779 -0.08298 -0.10076 0.07236 D22 -2.94665 -0.00047 0.00680 -0.10343 -0.09667 -3.04332 D23 -2.98215 0.00046 -0.01588 -0.06034 -0.07619 -3.05833 D24 0.18127 -0.00030 0.00871 -0.08080 -0.07210 0.10917 D25 -0.01483 0.00014 0.00279 0.00263 0.00541 -0.00941 D26 3.13808 0.00006 0.00148 0.00030 0.00177 3.13985 D27 3.06684 0.00010 0.00138 -0.00080 0.00065 3.06749 D28 -0.06343 0.00002 0.00006 -0.00312 -0.00300 -0.06643 D29 -1.51862 0.00084 0.02222 0.14980 0.17201 -1.34661 D30 1.68292 0.00093 0.02374 0.15395 0.17770 1.86062 D31 -3.10567 -0.00033 0.01203 -0.01890 -0.00683 -3.11251 D32 0.01544 0.00037 -0.01098 0.00041 -0.01062 0.00482 D33 -0.17736 0.00038 0.01419 -0.01139 0.00287 -0.17448 D34 2.95673 0.00045 0.01760 0.00762 0.02515 2.98188 D35 2.94372 -0.00013 -0.00682 -0.03513 -0.04197 2.90175 D36 -1.25125 -0.00027 -0.00717 -0.03816 -0.04536 -1.29661 D37 0.79461 0.00004 -0.00573 -0.03709 -0.04285 0.75177 D38 -0.20585 -0.00006 -0.00323 -0.01498 -0.01819 -0.22403 D39 1.88237 -0.00019 -0.00358 -0.01802 -0.02157 1.86080 D40 -2.35495 0.00012 -0.00214 -0.01695 -0.01906 -2.37401 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.536025 0.001800 NO RMS Displacement 0.088730 0.001200 NO Predicted change in Energy=-3.287424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:55:41 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929858 -2.348084 0.114984 2 6 0 -2.784047 -1.277340 -0.198079 3 6 0 -2.279950 0.028077 -0.217299 4 6 0 -0.921032 0.293282 0.070322 5 6 0 -0.072516 -0.801026 0.395971 6 6 0 -0.581271 -2.108974 0.409985 7 6 0 -0.403792 1.693763 0.043251 8 8 0 -1.396210 2.604188 -0.188351 9 8 0 0.758347 2.046061 0.176889 10 8 0 1.236343 -0.609872 0.779380 11 6 0 2.189201 -0.319126 -0.204050 12 8 0 1.951441 -0.401091 -1.382785 13 6 0 3.484440 0.067330 0.457355 14 1 0 -2.314918 -3.378867 0.127397 15 1 0 -3.843846 -1.461284 -0.426585 16 1 0 -2.935676 0.874828 -0.458157 17 1 0 0.103812 -2.930032 0.664508 18 1 0 -0.937223 3.472409 -0.210933 19 1 0 4.301760 0.059006 -0.283411 20 1 0 3.350945 1.090190 0.862465 21 1 0 3.712763 -0.603999 1.306429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405041 0.000000 3 C 2.424689 1.399499 0.000000 4 C 2.827815 2.451473 1.414114 0.000000 5 C 2.433528 2.816411 2.436448 1.422510 0.000000 6 C 1.401030 2.431785 2.801069 2.449825 1.403480 7 C 4.320943 3.814618 2.522373 1.493190 2.541285 8 O 4.990169 4.122190 2.723634 2.373393 3.699876 9 O 5.151581 4.871771 3.668636 2.429795 2.973926 10 O 3.672551 4.190999 3.710076 2.443914 1.377191 11 C 4.602727 5.064721 4.482638 3.181803 2.389062 12 O 4.593318 4.959454 4.409900 3.293140 2.724027 13 C 5.938523 6.444506 5.803869 4.428208 3.661932 14 H 1.100427 2.177712 3.424515 3.928212 3.427209 15 H 2.177857 1.099647 2.169739 3.445034 3.916052 16 H 3.424517 2.173122 1.097714 2.162471 3.425742 17 H 2.185510 3.437321 3.900041 3.434111 2.153108 18 H 5.913517 5.096179 3.696806 3.191585 4.402079 19 H 6.692224 7.211224 6.582115 5.239997 4.509491 20 H 6.345654 6.660936 5.831033 4.417277 3.938832 21 H 6.024993 6.702646 6.215615 4.879049 3.898216 6 7 8 9 10 6 C 0.000000 7 C 3.824501 0.000000 8 O 4.820377 1.366530 0.000000 9 O 4.371868 1.221695 2.255442 0.000000 10 O 2.384844 2.922099 4.265796 2.765042 0.000000 11 C 3.355012 3.291883 4.626141 2.790443 1.399860 12 O 3.541965 3.459641 4.654582 3.137613 2.286901 13 C 4.611784 4.234987 5.538350 3.380181 2.369862 14 H 2.167490 5.421352 6.061408 6.235162 4.550150 15 H 3.429832 4.691379 4.751393 5.817716 5.290328 16 H 3.898714 2.707859 2.330974 3.926942 4.597997 17 H 1.099208 4.692879 5.796985 5.042588 2.584369 18 H 5.627084 1.874230 0.982337 2.249407 4.729707 19 H 5.387478 4.992130 6.241302 4.088526 3.312659 20 H 5.089372 3.890175 5.092335 2.846975 2.714527 21 H 4.637595 4.880712 6.215177 4.126409 2.531891 11 12 13 14 15 11 C 0.000000 12 O 1.205266 0.000000 13 C 1.504808 2.440414 0.000000 14 H 5.455177 5.417528 6.754087 0.000000 15 H 6.144241 5.968557 7.538022 2.514288 0.000000 16 H 5.268251 5.134863 6.535144 4.338448 2.506628 17 H 3.452545 3.741749 4.522802 2.517974 4.351059 18 H 4.914297 4.972084 5.620701 6.996605 5.730295 19 H 2.147600 2.635207 1.103094 7.467808 8.287501 20 H 2.115011 3.037051 1.108231 7.253605 7.741878 21 H 2.164241 3.221071 1.106228 6.739654 7.800039 16 17 18 19 20 16 H 0.000000 17 H 4.997582 0.000000 18 H 3.286695 6.545335 0.000000 19 H 7.285368 5.239815 6.253281 0.000000 20 H 6.427443 5.171580 5.021507 1.811193 0.000000 21 H 7.035796 4.341315 6.367249 1.820463 1.788376 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379734 -1.883577 -0.034457 2 6 0 3.005115 -0.646650 0.195865 3 6 0 2.247276 0.529439 0.162835 4 6 0 0.857368 0.498684 -0.095873 5 6 0 0.242069 -0.760863 -0.337708 6 6 0 1.005085 -1.938191 -0.299495 7 6 0 0.067541 1.765533 -0.125599 8 8 0 0.859140 2.868870 0.027455 9 8 0 -1.144313 1.868372 -0.241240 10 8 0 -1.085718 -0.859426 -0.689733 11 6 0 -2.057995 -0.710756 0.306351 12 8 0 -1.785171 -0.675624 1.479806 13 6 0 -3.417575 -0.631498 -0.333734 14 1 0 2.965481 -2.814697 -0.005214 15 1 0 4.084525 -0.600046 0.400625 16 1 0 2.722341 1.503244 0.338886 17 1 0 0.495798 -2.893565 -0.489611 18 1 0 0.234182 3.626724 0.019107 19 1 0 -4.201339 -0.761857 0.431470 20 1 0 -3.502338 0.372417 -0.795414 21 1 0 -3.521862 -1.382483 -1.139269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1284105 0.7426674 0.4934675 Leave Link 202 at Tue Nov 11 00:55:41 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.0862394390 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:55:42 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69950990044 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:56:42 2003, MaxMem= 12582912 cpu: 60.4 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:56:43 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.587590837083 Leave Link 401 at Tue Nov 11 00:56:46 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.210644188575 DIIS: error= 9.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.210644188575 IErMin= 1 ErrMin= 9.87D-03 ErrMax= 9.87D-03 EMaxC= 1.00D-01 BMatC= 4.55D-02 BMatP= 4.55D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.67D-03 MaxDP=7.42D-02 OVMax= 7.83D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.67D-03 CP: 9.98D-01 E= -648.275140981127 Delta-E= -0.064496792552 Rises=F Damp=F DIIS: error= 1.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.275140981127 IErMin= 2 ErrMin= 1.73D-03 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 4.55D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.181D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.178D-01 0.982D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=1.28D-02 DE=-6.45D-02 OVMax= 1.95D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.78D-04 CP: 9.98D-01 9.43D-01 E= -648.272805065677 Delta-E= 0.002335915450 Rises=F Damp=F DIIS: error= 3.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.275140981127 IErMin= 2 ErrMin= 1.73D-03 ErrMax= 3.97D-03 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 1.13D-03 IDIUse=3 WtCom= 1.37D-01 WtEn= 8.63D-01 Coeff-Com: -0.349D-02 0.670D+00 0.334D+00 Coeff-En: 0.000D+00 0.753D+00 0.247D+00 Coeff: -0.478D-03 0.742D+00 0.259D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=1.02D-02 DE= 2.34D-03 OVMax= 1.67D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.12D-04 CP: 9.98D-01 9.57D-01 4.31D-01 E= -648.275913495062 Delta-E= -0.003108429385 Rises=F Damp=F DIIS: error= 5.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275913495062 IErMin= 4 ErrMin= 5.64D-04 ErrMax= 5.64D-04 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.13D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.64D-03 Coeff-Com: -0.116D-02 0.321D+00 0.120D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.116D-02 0.319D+00 0.119D+00 0.563D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.29D-05 MaxDP=2.91D-03 DE=-3.11D-03 OVMax= 3.79D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.16D-05 CP: 9.98D-01 9.68D-01 3.78D-01 4.79D-01 E= -648.275957845325 Delta-E= -0.000044350263 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275957845325 IErMin= 5 ErrMin= 4.91D-04 ErrMax= 4.91D-04 EMaxC= 1.00D-01 BMatC= 7.72D-05 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: 0.200D-04 0.181D+00 0.600D-01 0.428D+00 0.331D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.380D+00 0.620D+00 Coeff: 0.199D-04 0.180D+00 0.597D-01 0.428D+00 0.333D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=1.36D-03 DE=-4.44D-05 OVMax= 2.05D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 7.29D-06 CP: 9.98D-01 9.68D-01 3.71D-01 5.93D-01 3.46D-01 E= -648.276019057189 Delta-E= -0.000061211864 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276019057189 IErMin= 6 ErrMin= 5.10D-05 ErrMax= 5.10D-05 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 7.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-04 0.900D-01 0.298D-01 0.217D+00 0.177D+00 0.486D+00 Coeff: 0.186D-04 0.900D-01 0.298D-01 0.217D+00 0.177D+00 0.486D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=2.50D-04 DE=-6.12D-05 OVMax= 5.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -648.275891832936 Delta-E= 0.000127224253 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.275891832936 IErMin= 1 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=2.50D-04 DE= 1.27D-04 OVMax= 8.86D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 E= -648.275890207093 Delta-E= 0.000001625843 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.275891832936 IErMin= 1 ErrMin= 3.89D-05 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 3.69D-07 IDIUse=3 WtCom= 4.89D-01 WtEn= 5.11D-01 Coeff-Com: 0.706D+00 0.294D+00 Coeff-En: 0.780D+00 0.220D+00 Coeff: 0.744D+00 0.256D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.70D-06 MaxDP=2.47D-04 DE= 1.63D-06 OVMax= 6.41D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.62D-06 CP: 1.00D+00 7.85D-01 E= -648.275892324702 Delta-E= -0.000002117609 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.275892324702 IErMin= 3 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D+00 0.171D-01 0.863D+00 Coeff: 0.120D+00 0.171D-01 0.863D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=4.58D-05 DE=-2.12D-06 OVMax= 7.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 7.89D-01 1.02D+00 E= -648.275892295123 Delta-E= 0.000000029579 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -648.275892324702 IErMin= 3 ErrMin= 4.87D-06 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-02-0.229D-01 0.707D+00 0.308D+00 Coeff: 0.780D-02-0.229D-01 0.707D+00 0.308D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=3.59D-05 DE= 2.96D-08 OVMax= 6.27D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 7.91D-01 1.04D+00 3.05D-01 E= -648.275892334123 Delta-E= -0.000000039000 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275892334123 IErMin= 5 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02-0.168D-01 0.424D+00 0.205D+00 0.390D+00 Coeff: -0.259D-02-0.168D-01 0.424D+00 0.205D+00 0.390D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=7.77D-06 DE=-3.90D-08 OVMax= 9.67D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 7.90D-01 1.04D+00 3.39D-01 6.44D-01 E= -648.275892335254 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.275892335254 IErMin= 6 ErrMin= 5.17D-07 ErrMax= 5.17D-07 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02-0.656D-02 0.154D+00 0.788D-01 0.254D+00 0.522D+00 Coeff: -0.198D-02-0.656D-02 0.154D+00 0.788D-01 0.254D+00 0.522D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=1.41D-06 DE=-1.13D-09 OVMax= 2.52D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 7.90D-01 1.04D+00 3.35D-01 6.17D-01 CP: 6.68D-01 E= -648.275892335307 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.275892335307 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 6.65D-12 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.967D-03-0.297D-02 0.704D-01 0.363D-01 0.134D+00 0.305D+00 Coeff-Com: 0.458D+00 Coeff: -0.967D-03-0.297D-02 0.704D-01 0.363D-01 0.134D+00 0.305D+00 Coeff: 0.458D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=6.08D-07 DE=-5.37D-11 OVMax= 1.16D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 7.90D-01 1.04D+00 3.38D-01 6.22D-01 CP: 6.51D-01 6.73D-01 E= -648.275892335271 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -648.275892335307 IErMin= 8 ErrMin= 7.51D-08 ErrMax= 7.51D-08 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 6.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03-0.113D-02 0.264D-01 0.137D-01 0.586D-01 0.138D+00 Coeff-Com: 0.341D+00 0.424D+00 Coeff: -0.448D-03-0.113D-02 0.264D-01 0.137D-01 0.586D-01 0.138D+00 Coeff: 0.341D+00 0.424D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=2.83D-07 DE= 3.64D-11 OVMax= 4.47D-07 SCF Done: E(RB-VWN5+P8) = -648.275892335 A.U. after 14 cycles Convg = 0.8031D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417946198150D+02 PE=-3.073592943508D+03 EE= 1.003436191919D+03 Leave Link 502 at Tue Nov 11 00:59:25 2003, MaxMem= 12582912 cpu: 158.0 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:59:27 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:59:27 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:59:56 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.00340060D-01-1.22053290D-02-5.17657515D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385659 -0.000327296 -0.000131177 2 6 -0.000120150 0.000068672 -0.000077173 3 6 0.000173473 -0.000260520 0.000236175 4 6 0.001704942 -0.000207787 0.000531156 5 6 -0.003943756 0.002051645 -0.001094843 6 6 0.001080852 -0.000269670 0.000848748 7 6 -0.001746355 0.001454492 -0.003248319 8 8 0.001429742 -0.000727502 0.001260810 9 8 0.000212214 -0.000287959 0.001685710 10 8 0.003486780 -0.000748771 -0.000249716 11 6 -0.001256246 -0.001683161 0.002236374 12 8 0.000379263 0.000394051 -0.001521224 13 6 -0.001253797 0.000500329 -0.000229539 14 1 -0.000068080 -0.000240114 0.000139690 15 1 -0.000266890 0.000004648 -0.000162683 16 1 -0.000229872 0.000185206 -0.000196124 17 1 0.000067354 -0.000178611 0.000025284 18 1 -0.000260655 -0.000309058 -0.000028528 19 1 0.000151511 0.000276117 -0.000237828 20 1 0.000827422 0.000422297 0.000061014 21 1 0.000017906 -0.000117009 0.000152192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003943756 RMS 0.001110581 Leave Link 716 at Tue Nov 11 00:59:57 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002171357 RMS 0.000566677 Search for a local minimum. Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.12D+00 RLast= 3.25D-01 DXMaxT set to 4.08D-01 Eigenvalues --- 0.00184 0.00791 0.01069 0.01250 0.01645 Eigenvalues --- 0.01880 0.02054 0.02085 0.02118 0.02132 Eigenvalues --- 0.02139 0.02155 0.02164 0.02233 0.02586 Eigenvalues --- 0.07213 0.07660 0.08450 0.14791 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16473 0.21966 0.22152 0.22429 0.24014 Eigenvalues --- 0.24691 0.24998 0.25043 0.25201 0.26003 Eigenvalues --- 0.26511 0.32463 0.33841 0.33967 0.34214 Eigenvalues --- 0.34626 0.34922 0.34948 0.35000 0.36173 Eigenvalues --- 0.40902 0.41529 0.42717 0.45003 0.45962 Eigenvalues --- 0.46313 0.47728 0.50679 0.51384 0.56928 Eigenvalues --- 0.93720 0.959411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.61491826D-04. Quartic linear search produced a step of 0.18287. Iteration 1 RMS(Cart)= 0.04570661 RMS(Int)= 0.00124768 Iteration 2 RMS(Cart)= 0.00186008 RMS(Int)= 0.00003339 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00003337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65514 0.00044 -0.00040 -0.00065 -0.00105 2.65409 R2 2.64756 0.00060 -0.00048 -0.00050 -0.00098 2.64658 R3 2.07951 0.00025 -0.00082 -0.00195 -0.00276 2.07674 R4 2.64467 0.00044 -0.00043 -0.00093 -0.00135 2.64332 R5 2.07803 0.00029 -0.00083 -0.00189 -0.00272 2.07531 R6 2.67229 0.00041 -0.00013 -0.00026 -0.00039 2.67190 R7 2.07438 0.00032 -0.00088 -0.00176 -0.00264 2.07174 R8 2.68815 -0.00104 0.00019 -0.00234 -0.00214 2.68601 R9 2.82172 0.00000 -0.00131 -0.00340 -0.00471 2.81701 R10 2.65219 0.00033 -0.00041 -0.00086 -0.00128 2.65092 R11 2.60251 0.00217 -0.00029 0.00445 0.00416 2.60667 R12 2.07720 0.00018 -0.00059 -0.00164 -0.00223 2.07497 R13 2.58237 -0.00175 0.00017 -0.00225 -0.00208 2.58029 R14 2.30867 0.00030 0.00047 0.00138 0.00185 2.31052 R15 1.85635 -0.00040 -0.00033 -0.00115 -0.00148 1.85487 R16 2.64535 -0.00116 0.00142 0.00104 0.00246 2.64781 R17 2.27762 0.00138 0.00001 0.00148 0.00149 2.27912 R18 2.84368 -0.00005 -0.00099 -0.00229 -0.00328 2.84040 R19 2.08454 0.00027 -0.00088 -0.00188 -0.00277 2.08178 R20 2.09425 0.00032 -0.00077 -0.00152 -0.00229 2.09196 R21 2.09047 0.00019 -0.00099 -0.00227 -0.00326 2.08721 A1 2.09676 -0.00032 -0.00025 -0.00124 -0.00151 2.09525 A2 2.09859 0.00022 0.00021 0.00109 0.00131 2.09990 A3 2.08784 0.00010 0.00004 0.00014 0.00018 2.08802 A4 2.08854 -0.00001 -0.00017 -0.00020 -0.00038 2.08817 A5 2.09988 0.00007 0.00009 0.00047 0.00056 2.10044 A6 2.09477 -0.00006 0.00008 -0.00027 -0.00019 2.09458 A7 2.11563 0.00023 0.00045 0.00167 0.00211 2.11775 A8 2.10292 -0.00020 -0.00037 -0.00175 -0.00213 2.10079 A9 2.06463 -0.00003 -0.00007 0.00008 0.00000 2.06463 A10 2.06633 -0.00045 -0.00020 -0.00195 -0.00224 2.06408 A11 2.10028 0.00030 -0.00035 -0.00037 -0.00082 2.09946 A12 2.11653 0.00014 0.00056 0.00214 0.00260 2.11913 A13 2.09784 0.00083 -0.00053 0.00131 0.00077 2.09861 A14 2.12216 0.00027 0.00382 0.00857 0.01239 2.13456 A15 2.06131 -0.00110 -0.00334 -0.00975 -0.01309 2.04822 A16 2.10119 -0.00028 0.00075 0.00059 0.00132 2.10251 A17 2.11905 0.00008 -0.00005 -0.00007 -0.00012 2.11893 A18 2.06292 0.00020 -0.00070 -0.00048 -0.00117 2.06174 A19 1.95667 0.00041 0.00035 0.00143 0.00177 1.95845 A20 2.21179 -0.00079 0.00009 -0.00285 -0.00277 2.20902 A21 2.11443 0.00042 -0.00046 0.00164 0.00117 2.11560 A22 1.82700 0.00017 0.00104 0.00453 0.00557 1.83257 A23 2.07163 -0.00093 0.00026 -0.00052 -0.00025 2.07137 A24 2.13964 0.00074 -0.00107 0.00016 -0.00105 2.13858 A25 1.90757 0.00030 0.00007 0.00201 0.00193 1.90950 A26 2.23586 -0.00103 0.00099 -0.00170 -0.00086 2.23501 A27 1.91841 -0.00023 0.00011 -0.00128 -0.00117 1.91724 A28 1.86922 0.00121 -0.00039 0.00565 0.00526 1.87448 A29 1.93816 -0.00011 -0.00015 -0.00055 -0.00070 1.93746 A30 1.91951 -0.00065 -0.00037 -0.00472 -0.00509 1.91442 A31 1.93684 0.00008 0.00015 0.00001 0.00016 1.93700 A32 1.88011 -0.00026 0.00064 0.00104 0.00167 1.88178 D1 0.00312 -0.00016 -0.00050 -0.00625 -0.00676 -0.00364 D2 -3.13779 -0.00009 0.00001 -0.00314 -0.00314 -3.14093 D3 -3.13568 -0.00011 0.00022 -0.00342 -0.00320 -3.13887 D4 0.00661 -0.00004 0.00074 -0.00032 0.00042 0.00703 D5 0.00036 0.00002 0.00053 0.00114 0.00168 0.00204 D6 3.13403 0.00016 0.00122 0.00780 0.00903 -3.14013 D7 3.13917 -0.00003 -0.00019 -0.00166 -0.00185 3.13732 D8 -0.01035 0.00011 0.00050 0.00500 0.00550 -0.00485 D9 0.00253 0.00009 -0.00105 -0.00036 -0.00142 0.00111 D10 -3.13947 0.00012 0.00056 0.00553 0.00607 -3.13340 D11 -3.13975 0.00001 -0.00157 -0.00345 -0.00502 3.13841 D12 0.00144 0.00005 0.00005 0.00243 0.00247 0.00391 D13 -0.01133 0.00013 0.00252 0.01175 0.01428 0.00295 D14 3.14085 0.00035 0.00689 0.03078 0.03764 -3.10469 D15 3.13066 0.00009 0.00094 0.00599 0.00694 3.13760 D16 -0.00035 0.00031 0.00532 0.02502 0.03030 0.02996 D17 0.01469 -0.00026 -0.00249 -0.01676 -0.01924 -0.00454 D18 -3.05991 -0.00038 -0.00133 -0.01879 -0.02011 -3.08002 D19 -3.13759 -0.00048 -0.00689 -0.03599 -0.04290 3.10270 D20 0.07099 -0.00060 -0.00574 -0.03803 -0.04377 0.02722 D21 0.07236 0.00060 -0.01843 -0.04974 -0.06819 0.00417 D22 -3.04332 -0.00120 -0.01768 -0.05947 -0.07716 -3.12048 D23 -3.05833 0.00083 -0.01393 -0.03013 -0.04405 -3.10238 D24 0.10917 -0.00097 -0.01318 -0.03986 -0.05302 0.05615 D25 -0.00941 0.00018 0.00099 0.01052 0.01152 0.00211 D26 3.13985 0.00005 0.00032 0.00407 0.00441 -3.13893 D27 3.06749 0.00035 0.00012 0.01317 0.01329 3.08079 D28 -0.06643 0.00022 -0.00055 0.00672 0.00618 -0.06025 D29 -1.34661 0.00022 0.03145 0.05896 0.09041 -1.25620 D30 1.86062 0.00003 0.03250 0.05658 0.08908 1.94970 D31 -3.11251 -0.00081 -0.00125 -0.00624 -0.00750 -3.12001 D32 0.00482 0.00086 -0.00194 0.00279 0.00086 0.00568 D33 -0.17448 -0.00042 0.00053 -0.00603 -0.00549 -0.17997 D34 2.98188 -0.00088 0.00460 -0.03830 -0.03371 2.94817 D35 2.90175 0.00024 -0.00768 0.00494 -0.00273 2.89901 D36 -1.29661 0.00004 -0.00829 0.00189 -0.00641 -1.30302 D37 0.75177 0.00038 -0.00784 0.00619 -0.00165 0.75012 D38 -0.22403 -0.00028 -0.00333 -0.02963 -0.03295 -0.25698 D39 1.86080 -0.00048 -0.00394 -0.03268 -0.03662 1.82417 D40 -2.37401 -0.00014 -0.00349 -0.02838 -0.03186 -2.40588 Item Value Threshold Converged? Maximum Force 0.002171 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.196346 0.001800 NO RMS Displacement 0.045216 0.001200 NO Predicted change in Energy=-1.661527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:59:57 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946905 -2.351319 0.136834 2 6 0 -2.785363 -1.276415 -0.201019 3 6 0 -2.265361 0.021602 -0.237795 4 6 0 -0.906691 0.278115 0.057759 5 6 0 -0.071434 -0.822077 0.392768 6 6 0 -0.596841 -2.122224 0.430551 7 6 0 -0.388026 1.675673 0.057436 8 8 0 -1.359494 2.586688 -0.243736 9 8 0 0.763177 2.025465 0.274960 10 8 0 1.247025 -0.660211 0.764495 11 6 0 2.181902 -0.297309 -0.214053 12 8 0 1.921341 -0.297189 -1.391627 13 6 0 3.475945 0.084208 0.448613 14 1 0 -2.343231 -3.375897 0.166610 15 1 0 -3.844896 -1.450403 -0.431619 16 1 0 -2.910955 0.870262 -0.492531 17 1 0 0.078780 -2.946092 0.695966 18 1 0 -0.904052 3.456134 -0.234496 19 1 0 4.281374 0.129126 -0.301623 20 1 0 3.333204 1.083600 0.902850 21 1 0 3.729214 -0.622296 1.258942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404484 0.000000 3 C 2.423327 1.398786 0.000000 4 C 2.828820 2.452130 1.413909 0.000000 5 C 2.433408 2.815034 2.433664 1.421375 0.000000 6 C 1.400510 2.429795 2.797613 2.448797 1.402805 7 C 4.318920 3.811673 2.519425 1.490698 2.539967 8 O 4.987364 4.118069 2.720349 2.371801 3.699178 9 O 5.149744 4.870432 3.667483 2.426699 2.969672 10 O 3.668105 4.191906 3.715685 2.453247 1.379390 11 C 4.624838 5.062859 4.458747 3.153474 2.391891 12 O 4.638854 4.952726 4.354473 3.229468 2.725936 13 C 5.952840 6.440287 5.782532 4.404301 3.661745 14 H 1.098964 2.176799 3.422368 3.927760 3.425523 15 H 2.176502 1.098207 2.167786 3.443881 3.913237 16 H 3.421123 2.170018 1.096315 2.161142 3.422082 17 H 2.183983 3.434489 3.895396 3.431321 2.150798 18 H 5.912016 5.092884 3.694480 3.191430 4.403385 19 H 6.718356 7.205861 6.547929 5.202631 4.509313 20 H 6.345470 6.650192 5.811441 4.397691 3.934889 21 H 6.038789 6.708134 6.212065 4.872903 3.903216 6 7 8 9 10 6 C 0.000000 7 C 3.821890 0.000000 8 O 4.817692 1.365432 0.000000 9 O 4.367743 1.222677 2.256047 0.000000 10 O 2.376729 2.937631 4.284020 2.772474 0.000000 11 C 3.386332 3.251291 4.567254 2.765356 1.401160 12 O 3.604487 3.365285 4.516446 3.084409 2.288088 13 C 4.632090 4.197148 5.488463 3.340321 2.371082 14 H 2.165927 5.417851 6.057107 6.231872 4.541185 15 H 3.427032 4.686308 4.744537 5.815089 5.289873 16 H 3.893864 2.704870 2.327026 3.927185 4.605569 17 H 1.098028 4.688959 5.793386 5.036072 2.568023 18 H 5.626255 1.876579 0.981554 2.255219 4.750728 19 H 5.422328 4.931939 6.153239 4.038101 3.311636 20 H 5.093685 3.861712 5.059184 2.808272 2.722528 21 H 4.653038 4.865793 6.200852 4.095880 2.531240 11 12 13 14 15 11 C 0.000000 12 O 1.206056 0.000000 13 C 1.503074 2.439004 0.000000 14 H 5.486296 5.485720 6.776037 0.000000 15 H 6.139973 5.958273 7.531571 2.514041 0.000000 16 H 5.232396 5.051971 6.503548 4.334356 2.502288 17 H 3.502472 3.843145 4.559017 2.516165 4.347846 18 H 4.859204 4.838309 5.569641 6.993480 5.723769 19 H 2.144131 2.634313 1.101629 7.509316 8.279377 20 H 2.116572 3.027302 1.107019 7.256106 7.728331 21 H 2.160904 3.224843 1.104502 6.756486 7.804544 16 17 18 19 20 16 H 0.000000 17 H 4.991553 0.000000 18 H 3.283439 6.543715 0.000000 19 H 7.232933 5.302259 6.161341 0.000000 20 H 6.401728 5.183869 4.987666 1.805769 0.000000 21 H 7.027605 4.363787 6.350677 1.817933 1.787095 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449295 -1.816447 -0.039240 2 6 0 3.024699 -0.557847 0.200364 3 6 0 2.220928 0.586646 0.174080 4 6 0 0.833978 0.505310 -0.088391 5 6 0 0.267564 -0.776922 -0.323686 6 6 0 1.077063 -1.922320 -0.298464 7 6 0 0.007872 1.744253 -0.157331 8 8 0 0.749645 2.871495 0.051238 9 8 0 -1.197090 1.806244 -0.355225 10 8 0 -1.060036 -0.946279 -0.657621 11 6 0 -2.033273 -0.739332 0.328905 12 8 0 -1.755896 -0.598182 1.494113 13 6 0 -3.393542 -0.709960 -0.309872 14 1 0 3.069979 -2.723118 -0.018733 15 1 0 4.100296 -0.469113 0.403529 16 1 0 2.659034 1.575769 0.351862 17 1 0 0.603822 -2.894955 -0.487383 18 1 0 0.106336 3.611318 0.003664 19 1 0 -4.172318 -0.798112 0.464288 20 1 0 -3.493751 0.261702 -0.830757 21 1 0 -3.493894 -1.510014 -1.064703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1400371 0.7427075 0.4967434 Leave Link 202 at Tue Nov 11 00:59:57 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.2917283736 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:59:58 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69623182453 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:00:58 2003, MaxMem= 12582912 cpu: 60.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:00:59 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.587863693413 Leave Link 401 at Tue Nov 11 01:01:03 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.258773269295 DIIS: error= 3.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.258773269295 IErMin= 1 ErrMin= 3.98D-03 ErrMax= 3.98D-03 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.03D-04 MaxDP=3.21D-02 OVMax= 3.54D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.03D-04 CP: 1.00D+00 E= -648.275990691749 Delta-E= -0.017217422454 Rises=F Damp=F DIIS: error= 8.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.275990691749 IErMin= 2 ErrMin= 8.71D-04 ErrMax= 8.71D-04 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.71D-03 Coeff-Com: 0.674D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.668D-02 0.993D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=5.17D-03 DE=-1.72D-02 OVMax= 8.25D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.61D-04 CP: 1.00D+00 9.52D-01 E= -648.275697334181 Delta-E= 0.000293357568 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.275990691749 IErMin= 2 ErrMin= 8.71D-04 ErrMax= 1.63D-03 EMaxC= 1.00D-01 BMatC= 5.72D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01 Coeff-Com: -0.341D-02 0.632D+00 0.371D+00 Coeff-En: 0.000D+00 0.713D+00 0.287D+00 Coeff: -0.677D-03 0.697D+00 0.304D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=5.02D-03 DE= 2.93D-04 OVMax= 7.99D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.75D-05 CP: 1.00D+00 9.63D-01 3.93D-01 E= -648.276133506433 Delta-E= -0.000436172253 Rises=F Damp=F DIIS: error= 4.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276133506433 IErMin= 4 ErrMin= 4.11D-04 ErrMax= 4.11D-04 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 Coeff-Com: -0.622D-03 0.290D+00 0.200D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.204D-01 0.980D+00 Coeff: -0.620D-03 0.289D+00 0.199D+00 0.512D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=1.63D-03 DE=-4.36D-04 OVMax= 2.64D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 9.71D-01 4.18D-01 4.54D-01 E= -648.276156112371 Delta-E= -0.000022605937 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276156112371 IErMin= 5 ErrMin= 2.15D-04 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 3.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.176D-04 0.180D+00 0.127D+00 0.380D+00 0.313D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.225D+00 0.775D+00 Coeff: -0.176D-04 0.179D+00 0.127D+00 0.380D+00 0.314D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=5.35D-04 DE=-2.26D-05 OVMax= 8.22D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 3.25D-06 CP: 1.00D+00 9.71D-01 4.13D-01 5.26D-01 3.54D-01 E= -648.276165110785 Delta-E= -0.000008998415 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276165110785 IErMin= 6 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 8.77D-08 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-06 0.868D-01 0.613D-01 0.187D+00 0.165D+00 0.500D+00 Coeff: 0.516D-06 0.868D-01 0.613D-01 0.187D+00 0.165D+00 0.500D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=8.44D-05 DE=-9.00D-06 OVMax= 1.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -648.276040555186 Delta-E= 0.000124555599 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276040555186 IErMin= 1 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=8.44D-05 DE= 1.25D-04 OVMax= 3.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 E= -648.276040215850 Delta-E= 0.000000339336 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.276040555186 IErMin= 1 ErrMin= 2.57D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 6.88D-07 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D+00 0.321D+00 Coeff: 0.679D+00 0.321D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=1.95D-04 DE= 3.39D-07 OVMax= 3.19D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.69D-06 CP: 1.00D+00 9.14D-01 E= -648.276040794631 Delta-E= -0.000000578781 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.276040794631 IErMin= 3 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-01 0.261D+00 0.704D+00 Coeff: 0.350D-01 0.261D+00 0.704D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=5.75D-05 DE=-5.79D-07 OVMax= 9.47D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.32D-07 CP: 1.00D+00 9.43D-01 7.86D-01 E= -648.276040857211 Delta-E= -0.000000062580 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276040857211 IErMin= 4 ErrMin= 8.17D-06 ErrMax= 8.17D-06 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 8.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.179D+00 0.515D+00 0.309D+00 Coeff: -0.273D-02 0.179D+00 0.515D+00 0.309D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=2.13D-05 DE=-6.26D-08 OVMax= 5.01D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 9.47D-01 7.63D-01 3.47D-01 E= -648.276040873497 Delta-E= -0.000000016286 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276040873497 IErMin= 5 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 4.85D-10 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.892D-01 0.259D+00 0.190D+00 0.467D+00 Coeff: -0.397D-02 0.892D-01 0.259D+00 0.190D+00 0.467D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=4.99D-06 DE=-1.63D-08 OVMax= 8.09D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 9.47D-01 7.65D-01 3.82D-01 6.75D-01 E= -648.276040873961 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 7.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276040873961 IErMin= 6 ErrMin= 7.12D-07 ErrMax= 7.12D-07 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 4.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.401D-01 0.117D+00 0.952D-01 0.344D+00 0.406D+00 Coeff: -0.235D-02 0.401D-01 0.117D+00 0.952D-01 0.344D+00 0.406D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=2.26D-06 DE=-4.64D-10 OVMax= 3.82D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 9.47D-01 7.65D-01 3.73D-01 6.59D-01 CP: 5.88D-01 E= -648.276040873973 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276040873973 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.189D-01 0.553D-01 0.468D-01 0.192D+00 0.286D+00 Coeff-Com: 0.402D+00 Coeff: -0.115D-02 0.189D-01 0.553D-01 0.468D-01 0.192D+00 0.286D+00 Coeff: 0.402D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=7.24D-07 DE=-1.21D-11 OVMax= 1.30D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 9.47D-01 7.65D-01 3.75D-01 6.60D-01 CP: 5.65D-01 6.16D-01 E= -648.276040873999 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 7.10D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.276040873999 IErMin= 8 ErrMin= 7.10D-08 ErrMax= 7.10D-08 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-03 0.599D-02 0.180D-01 0.158D-01 0.740D-01 0.128D+00 Coeff-Com: 0.284D+00 0.475D+00 Coeff: -0.441D-03 0.599D-02 0.180D-01 0.158D-01 0.740D-01 0.128D+00 Coeff: 0.284D+00 0.475D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.53D-09 MaxDP=2.37D-07 DE=-2.59D-11 OVMax= 4.71D-07 SCF Done: E(RB-VWN5+P8) = -648.276040874 A.U. after 14 cycles Convg = 0.7533D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.418115932437D+02 PE=-3.076027055982D+03 EE= 1.004647693491D+03 Leave Link 502 at Tue Nov 11 01:03:42 2003, MaxMem= 12582912 cpu: 158.7 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:03:43 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:03:43 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:04:13 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 4.90903342D-01-2.10784865D-02-4.91445852D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014116 0.000180262 -0.000103908 2 6 0.000285742 0.000081913 -0.000022525 3 6 0.000168886 -0.000524979 0.000577826 4 6 0.001078700 -0.000279884 0.000847965 5 6 -0.001304337 0.000738499 0.000130272 6 6 0.000322330 -0.000562129 -0.000007955 7 6 0.000737804 0.002392880 -0.003312514 8 8 0.000422362 -0.000970388 0.001029039 9 8 -0.001060894 -0.000127457 0.001279939 10 8 0.002552768 -0.000308814 -0.001116439 11 6 -0.003887978 0.002038919 0.001382670 12 8 0.001238187 -0.000931420 -0.000526300 13 6 -0.000576891 -0.001030379 -0.000431878 14 1 -0.000480155 -0.001099397 0.000216167 15 1 -0.001158544 -0.000156713 -0.000441999 16 1 -0.000684508 0.000989156 -0.000323708 17 1 0.000573394 -0.000702696 0.000220896 18 1 0.000352201 -0.000029161 0.000166243 19 1 0.000983372 0.000073233 -0.000899573 20 1 -0.000117338 0.000898926 0.000274995 21 1 0.000540781 -0.000670371 0.001060787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003887978 RMS 0.001062262 Leave Link 716 at Tue Nov 11 01:04:13 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001737602 RMS 0.000621553 Search for a local minimum. Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 8.94D-01 RLast= 2.11D-01 DXMaxT set to 5.77D-01 Eigenvalues --- 0.00142 0.00790 0.01120 0.01555 0.01755 Eigenvalues --- 0.02022 0.02078 0.02106 0.02126 0.02135 Eigenvalues --- 0.02151 0.02164 0.02204 0.02324 0.02638 Eigenvalues --- 0.07303 0.07683 0.08014 0.14850 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16168 Eigenvalues --- 0.16402 0.21198 0.22016 0.22392 0.24217 Eigenvalues --- 0.24699 0.24995 0.25044 0.25527 0.25858 Eigenvalues --- 0.26548 0.32468 0.33870 0.33964 0.34265 Eigenvalues --- 0.34686 0.34927 0.34944 0.35007 0.36845 Eigenvalues --- 0.40872 0.41478 0.42641 0.45003 0.45989 Eigenvalues --- 0.46315 0.47706 0.51265 0.51752 0.62136 Eigenvalues --- 0.94585 0.956331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.67543983D-04. Quartic linear search produced a step of -0.07140. Iteration 1 RMS(Cart)= 0.04324993 RMS(Int)= 0.00143658 Iteration 2 RMS(Cart)= 0.00170635 RMS(Int)= 0.00014058 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00014057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65409 0.00101 0.00008 -0.00031 -0.00023 2.65386 R2 2.64658 0.00097 0.00007 -0.00045 -0.00038 2.64620 R3 2.07674 0.00121 0.00020 -0.00153 -0.00133 2.07541 R4 2.64332 0.00099 0.00010 -0.00073 -0.00063 2.64269 R5 2.07531 0.00123 0.00019 -0.00149 -0.00130 2.07402 R6 2.67190 0.00092 0.00003 0.00042 0.00045 2.67235 R7 2.07174 0.00124 0.00019 -0.00144 -0.00125 2.07048 R8 2.68601 0.00001 0.00015 -0.00170 -0.00154 2.68447 R9 2.81701 0.00134 0.00034 -0.00339 -0.00305 2.81396 R10 2.65092 0.00127 0.00009 -0.00014 -0.00005 2.65086 R11 2.60667 0.00065 -0.00030 0.00380 0.00351 2.61018 R12 2.07497 0.00094 0.00016 -0.00129 -0.00113 2.07384 R13 2.58029 -0.00148 0.00015 -0.00265 -0.00250 2.57779 R14 2.31052 -0.00081 -0.00013 0.00158 0.00145 2.31197 R15 1.85487 0.00014 0.00011 -0.00128 -0.00117 1.85370 R16 2.64781 -0.00174 -0.00018 0.00185 0.00167 2.64948 R17 2.27912 0.00024 -0.00011 0.00130 0.00119 2.28031 R18 2.84040 0.00054 0.00023 -0.00284 -0.00261 2.83779 R19 2.08178 0.00133 0.00020 -0.00130 -0.00110 2.08068 R20 2.09196 0.00095 0.00016 -0.00155 -0.00138 2.09058 R21 2.08721 0.00133 0.00023 -0.00172 -0.00149 2.08572 A1 2.09525 -0.00020 0.00011 -0.00172 -0.00162 2.09362 A2 2.09990 0.00010 -0.00009 0.00136 0.00127 2.10117 A3 2.08802 0.00010 -0.00001 0.00034 0.00033 2.08836 A4 2.08817 0.00005 0.00003 -0.00036 -0.00034 2.08782 A5 2.10044 0.00003 -0.00004 0.00068 0.00064 2.10108 A6 2.09458 -0.00009 0.00001 -0.00033 -0.00031 2.09426 A7 2.11775 0.00022 -0.00015 0.00250 0.00235 2.12010 A8 2.10079 -0.00006 0.00015 -0.00212 -0.00198 2.09881 A9 2.06463 -0.00016 0.00000 -0.00042 -0.00042 2.06420 A10 2.06408 -0.00043 0.00016 -0.00287 -0.00278 2.06131 A11 2.09946 0.00008 0.00006 -0.00113 -0.00114 2.09832 A12 2.11913 0.00034 -0.00019 0.00327 0.00301 2.12214 A13 2.09861 0.00068 -0.00006 0.00111 0.00105 2.09966 A14 2.13456 -0.00072 -0.00088 0.01227 0.01138 2.14594 A15 2.04822 0.00005 0.00093 -0.01316 -0.01223 2.03600 A16 2.10251 -0.00033 -0.00009 0.00126 0.00115 2.10365 A17 2.11893 0.00016 0.00001 0.00025 0.00026 2.11919 A18 2.06174 0.00016 0.00008 -0.00150 -0.00141 2.06033 A19 1.95845 0.00023 -0.00013 0.00208 0.00187 1.96032 A20 2.20902 -0.00012 0.00020 -0.00268 -0.00256 2.20646 A21 2.11560 -0.00009 -0.00008 0.00096 0.00079 2.11639 A22 1.83257 -0.00065 -0.00040 0.00363 0.00323 1.83580 A23 2.07137 -0.00014 0.00002 0.00178 0.00179 2.07317 A24 2.13858 0.00115 0.00008 0.00019 -0.00051 2.13808 A25 1.90950 -0.00011 -0.00014 0.00204 0.00113 1.91063 A26 2.23501 -0.00103 0.00006 -0.00133 -0.00204 2.23296 A27 1.91724 -0.00006 0.00008 -0.00046 -0.00037 1.91686 A28 1.87448 -0.00015 -0.00038 0.00096 0.00058 1.87506 A29 1.93746 0.00052 0.00005 0.00204 0.00209 1.93955 A30 1.91442 -0.00005 0.00036 -0.00433 -0.00397 1.91045 A31 1.93700 -0.00015 -0.00001 -0.00012 -0.00013 1.93687 A32 1.88178 -0.00010 -0.00012 0.00188 0.00176 1.88354 D1 -0.00364 -0.00011 0.00048 -0.00757 -0.00709 -0.01073 D2 -3.14093 -0.00010 0.00022 -0.00496 -0.00475 3.13751 D3 -3.13887 -0.00011 0.00023 -0.00437 -0.00414 3.14018 D4 0.00703 -0.00011 -0.00003 -0.00176 -0.00180 0.00523 D5 0.00204 0.00004 -0.00012 0.00330 0.00318 0.00523 D6 -3.14013 0.00006 -0.00064 0.00967 0.00903 -3.13110 D7 3.13732 0.00005 0.00013 0.00012 0.00026 3.13758 D8 -0.00485 0.00007 -0.00039 0.00650 0.00610 0.00125 D9 0.00111 0.00011 0.00010 -0.00137 -0.00128 -0.00017 D10 -3.13340 0.00003 -0.00043 0.00514 0.00469 -3.12871 D11 3.13841 0.00011 0.00036 -0.00396 -0.00361 3.13480 D12 0.00391 0.00002 -0.00018 0.00255 0.00236 0.00627 D13 0.00295 -0.00006 -0.00102 0.01420 0.01318 0.01613 D14 -3.10469 0.00002 -0.00269 0.03829 0.03556 -3.06913 D15 3.13760 0.00003 -0.00050 0.00781 0.00732 -3.13827 D16 0.02996 0.00011 -0.00216 0.03190 0.02970 0.05966 D17 -0.00454 -0.00001 0.00137 -0.01836 -0.01698 -0.02152 D18 -3.08002 -0.00020 0.00144 -0.02195 -0.02052 -3.10054 D19 3.10270 -0.00009 0.00306 -0.04282 -0.03977 3.06293 D20 0.02722 -0.00028 0.00313 -0.04641 -0.04331 -0.01609 D21 0.00417 0.00066 0.00487 -0.07702 -0.07218 -0.06800 D22 -3.12048 -0.00105 0.00551 -0.10162 -0.09612 3.06659 D23 -3.10238 0.00075 0.00314 -0.05203 -0.04888 3.13193 D24 0.05615 -0.00096 0.00379 -0.07663 -0.07282 -0.01667 D25 0.00211 0.00002 -0.00082 0.00990 0.00909 0.01120 D26 -3.13893 0.00000 -0.00031 0.00373 0.00343 -3.13549 D27 3.08079 0.00016 -0.00095 0.01423 0.01326 3.09405 D28 -0.06025 0.00014 -0.00044 0.00807 0.00761 -0.05264 D29 -1.25620 -0.00004 -0.00646 0.10369 0.09723 -1.15897 D30 1.94970 -0.00025 -0.00636 0.09972 0.09337 2.04307 D31 -3.12001 -0.00087 0.00054 -0.01846 -0.01794 -3.13794 D32 0.00568 0.00073 -0.00006 0.00460 0.00456 0.01024 D33 -0.17997 -0.00084 0.00039 -0.04776 -0.04739 -0.22736 D34 2.94817 0.00019 0.00241 0.01839 0.02082 2.96899 D35 2.89901 -0.00051 0.00020 -0.05944 -0.05922 2.83979 D36 -1.30302 -0.00070 0.00046 -0.06433 -0.06386 -1.36688 D37 0.75012 -0.00063 0.00012 -0.06036 -0.06022 0.68990 D38 -0.25698 0.00062 0.00235 0.01141 0.01374 -0.24324 D39 1.82417 0.00043 0.00261 0.00651 0.00911 1.83328 D40 -2.40588 0.00050 0.00227 0.01049 0.01274 -2.39313 Item Value Threshold Converged? Maximum Force 0.001738 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.205983 0.001800 NO RMS Displacement 0.043222 0.001200 NO Predicted change in Energy=-1.383325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:04:14 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952692 -2.353823 0.157977 2 6 0 -2.784669 -1.281459 -0.202687 3 6 0 -2.258998 0.013286 -0.257248 4 6 0 -0.901755 0.272376 0.043714 5 6 0 -0.070749 -0.827354 0.387242 6 6 0 -0.602075 -2.124201 0.447752 7 6 0 -0.392984 1.671656 0.066891 8 8 0 -1.344279 2.574998 -0.307018 9 8 0 0.733397 2.029867 0.382750 10 8 0 1.255727 -0.683899 0.744624 11 6 0 2.169864 -0.235410 -0.219193 12 8 0 1.901717 -0.188188 -1.394761 13 6 0 3.482154 0.074837 0.441660 14 1 0 -2.352687 -3.375518 0.206116 15 1 0 -3.843362 -1.453994 -0.434967 16 1 0 -2.901634 0.859118 -0.525652 17 1 0 0.071770 -2.945634 0.722580 18 1 0 -0.901800 3.449109 -0.258286 19 1 0 4.279238 0.125434 -0.316233 20 1 0 3.379984 1.059545 0.935403 21 1 0 3.722544 -0.671307 1.218622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404360 0.000000 3 C 2.422693 1.398454 0.000000 4 C 2.830980 2.453667 1.414148 0.000000 5 C 2.434005 2.814176 2.431147 1.420558 0.000000 6 C 1.400308 2.428374 2.794865 2.448803 1.402776 7 C 4.318040 3.809688 2.517393 1.489084 2.539982 8 O 4.987952 4.117994 2.720580 2.370846 3.698631 9 O 5.146099 4.866663 3.664781 2.424343 2.968228 10 O 3.664254 4.192765 3.720633 2.461801 1.381246 11 C 4.650312 5.063782 4.436003 3.124389 2.395519 12 O 4.685877 4.957670 4.318110 3.184459 2.733988 13 C 5.959565 6.444206 5.783864 4.406363 3.666065 14 H 1.098259 2.176881 3.421619 3.929212 3.425374 15 H 2.176214 1.097522 2.166727 3.444204 3.911690 16 H 3.419186 2.167962 1.095652 2.160547 3.419279 17 H 2.183453 3.432906 3.892012 3.429898 2.149390 18 H 5.911994 5.091813 3.694166 3.191056 4.404030 19 H 6.723731 7.203543 6.539464 5.195560 4.508334 20 H 6.379100 6.691674 5.857917 4.443876 3.970948 21 H 6.013662 6.688514 6.198847 4.863649 3.886466 6 7 8 9 10 6 C 0.000000 7 C 3.820642 0.000000 8 O 4.816951 1.364110 0.000000 9 O 4.363942 1.223444 2.256033 0.000000 10 O 2.369395 2.954016 4.299581 2.787169 0.000000 11 C 3.419941 3.207325 4.500590 2.749046 1.402045 12 O 3.662236 3.295618 4.399416 3.073155 2.289104 13 C 4.638613 4.207966 5.486873 3.373615 2.371591 14 H 2.165370 5.416068 6.057131 6.226821 4.533813 15 H 3.425539 4.682591 4.742844 5.809705 5.290104 16 H 3.890460 2.702712 2.327531 3.925468 4.612825 17 H 1.097429 4.686715 5.791602 5.030790 2.552976 18 H 5.625843 1.877225 0.980934 2.258106 4.768911 19 H 5.428789 4.936319 6.133872 4.085148 3.304854 20 H 5.121605 3.919730 5.114574 2.872521 2.754716 21 H 4.626821 4.873759 6.207960 4.114611 2.511974 11 12 13 14 15 11 C 0.000000 12 O 1.206687 0.000000 13 C 1.501694 2.437090 0.000000 14 H 5.522195 5.551741 6.782757 0.000000 15 H 6.139251 5.960655 7.534520 2.515026 0.000000 16 H 5.197307 4.992432 6.504117 4.332317 2.499112 17 H 3.554469 3.928785 4.564305 2.515856 4.346628 18 H 4.797117 4.730878 5.576262 6.992587 5.720526 19 H 2.142215 2.629485 1.101048 7.517443 8.275587 20 H 2.115275 3.028494 1.106287 7.284584 7.769976 21 H 2.160586 3.221581 1.103715 6.726541 7.783951 16 17 18 19 20 16 H 0.000000 17 H 4.987520 0.000000 18 H 3.283119 6.542375 0.000000 19 H 7.221293 5.311627 6.155756 0.000000 20 H 6.452409 5.199138 5.046641 1.802169 0.000000 21 H 7.018862 4.329754 6.367389 1.816724 1.787011 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.480552 -1.790793 -0.044536 2 6 0 3.032958 -0.523562 0.202854 3 6 0 2.208230 0.605661 0.184136 4 6 0 0.822631 0.503661 -0.079542 5 6 0 0.278222 -0.788414 -0.307900 6 6 0 1.108817 -1.918782 -0.295186 7 6 0 -0.012932 1.731784 -0.184039 8 8 0 0.696725 2.865504 0.084032 9 8 0 -1.199255 1.780264 -0.479170 10 8 0 -1.050522 -0.999337 -0.620616 11 6 0 -2.025450 -0.709039 0.344254 12 8 0 -1.751593 -0.503728 1.501381 13 6 0 -3.387752 -0.779720 -0.283616 14 1 0 3.116878 -2.685866 -0.034230 15 1 0 4.106494 -0.415612 0.403903 16 1 0 2.630421 1.600612 0.363803 17 1 0 0.650271 -2.898207 -0.481766 18 1 0 0.053170 3.599784 -0.010316 19 1 0 -4.156457 -0.862461 0.500318 20 1 0 -3.539938 0.157345 -0.851612 21 1 0 -3.455337 -1.622000 -0.993676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1445130 0.7413380 0.4981501 Leave Link 202 at Tue Nov 11 01:04:14 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.5982590618 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:04:14 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69731625095 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:05:15 2003, MaxMem= 12582912 cpu: 59.7 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:05:15 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.586023871400 Leave Link 401 at Tue Nov 11 01:05:19 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.262946262955 DIIS: error= 4.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.262946262955 IErMin= 1 ErrMin= 4.25D-03 ErrMax= 4.25D-03 EMaxC= 1.00D-01 BMatC= 9.03D-03 BMatP= 9.03D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.15D-04 MaxDP=2.71D-02 OVMax= 3.18D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.15D-04 CP: 1.00D+00 E= -648.275973187676 Delta-E= -0.013026924721 Rises=F Damp=F DIIS: error= 7.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.275973187676 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 7.09D-04 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 9.03D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: 0.616D-02 0.994D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.612D-02 0.994D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=5.21D-03 DE=-1.30D-02 OVMax= 6.64D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.36D-04 CP: 9.99D-01 9.48D-01 E= -648.275816466992 Delta-E= 0.000156720684 Rises=F Damp=F DIIS: error= 9.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.275973187676 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 9.14D-04 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: -0.360D-02 0.603D+00 0.401D+00 Coeff-En: 0.000D+00 0.676D+00 0.324D+00 Coeff: -0.896D-03 0.658D+00 0.343D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.66D-05 MaxDP=4.33D-03 DE= 1.57D-04 OVMax= 6.40D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.33D-05 CP: 1.00D+00 9.62D-01 4.13D-01 E= -648.276073504884 Delta-E= -0.000257037892 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276073504884 IErMin= 4 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.530D-03 0.281D+00 0.247D+00 0.472D+00 Coeff-En: 0.000D+00 0.000D+00 0.111D+00 0.889D+00 Coeff: -0.529D-03 0.281D+00 0.247D+00 0.473D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=1.57D-03 DE=-2.57D-04 OVMax= 2.30D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 9.69D-01 4.59D-01 4.36D-01 E= -648.276100819895 Delta-E= -0.000027315011 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276100819895 IErMin= 5 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 9.52D-06 BMatP= 4.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.735D-04 0.177D+00 0.162D+00 0.357D+00 0.304D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.188D+00 0.812D+00 Coeff: 0.734D-04 0.177D+00 0.162D+00 0.357D+00 0.305D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.49D-04 DE=-2.73D-05 OVMax= 6.49D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 3.20D-06 CP: 1.00D+00 9.69D-01 4.52D-01 4.95D-01 3.38D-01 E= -648.276108612657 Delta-E= -0.000007792762 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276108612657 IErMin= 6 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 9.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-04 0.777D-01 0.716D-01 0.161D+00 0.152D+00 0.538D+00 Coeff: 0.372D-04 0.777D-01 0.716D-01 0.161D+00 0.152D+00 0.538D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=8.11D-05 DE=-7.79D-06 OVMax= 1.28D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -648.275988954746 Delta-E= 0.000119657911 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.275988954746 IErMin= 1 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=8.11D-05 DE= 1.20D-04 OVMax= 2.94D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 1.00D+00 E= -648.275988802228 Delta-E= 0.000000152518 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.275988954746 IErMin= 1 ErrMin= 2.14D-05 ErrMax= 4.84D-05 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D+00 0.347D+00 Coeff: 0.653D+00 0.347D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=2.13D-04 DE= 1.53D-07 OVMax= 3.11D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.56D-06 CP: 1.00D+00 9.41D-01 E= -648.275989181692 Delta-E= -0.000000379464 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.275989181692 IErMin= 1 ErrMin= 2.14D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-01 0.306D+00 0.677D+00 Coeff: 0.176D-01 0.306D+00 0.677D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=7.98D-05 DE=-3.79D-07 OVMax= 1.21D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.35D-07 CP: 1.00D+00 9.69D-01 7.20D-01 E= -648.275989260514 Delta-E= -0.000000078822 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275989260514 IErMin= 4 ErrMin= 6.36D-06 ErrMax= 6.36D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-02 0.210D+00 0.485D+00 0.309D+00 Coeff: -0.444D-02 0.210D+00 0.485D+00 0.309D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=1.86D-05 DE=-7.88D-08 OVMax= 4.84D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 9.71D-01 7.09D-01 4.29D-01 E= -648.275989271321 Delta-E= -0.000000010807 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275989271321 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02 0.101D+00 0.237D+00 0.197D+00 0.469D+00 Coeff: -0.404D-02 0.101D+00 0.237D+00 0.197D+00 0.469D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=3.45D-06 DE=-1.08D-08 OVMax= 9.59D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.51D-08 CP: 1.00D+00 9.71D-01 7.11D-01 4.56D-01 6.28D-01 E= -648.275989271802 Delta-E= -0.000000000482 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.275989271802 IErMin= 6 ErrMin= 4.29D-07 ErrMax= 4.29D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 4.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.469D-01 0.111D+00 0.104D+00 0.343D+00 0.397D+00 Coeff: -0.235D-02 0.469D-01 0.111D+00 0.104D+00 0.343D+00 0.397D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=2.11D-06 DE=-4.82D-10 OVMax= 3.44D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.02D-08 CP: 1.00D+00 9.71D-01 7.12D-01 4.40D-01 6.24D-01 CP: 5.97D-01 E= -648.275989271859 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.275989271859 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.199D-01 0.476D-01 0.465D-01 0.177D+00 0.287D+00 Coeff-Com: 0.423D+00 Coeff: -0.108D-02 0.199D-01 0.476D-01 0.465D-01 0.177D+00 0.287D+00 Coeff: 0.423D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=8.94D-07 DE=-5.64D-11 OVMax= 1.21D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 9.71D-01 7.12D-01 4.42D-01 6.42D-01 CP: 6.16D-01 7.02D-01 E= -648.275989271825 Delta-E= 0.000000000034 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -648.275989271859 IErMin= 8 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-03 0.656D-02 0.160D-01 0.166D-01 0.704D-01 0.141D+00 Coeff-Com: 0.290D+00 0.460D+00 Coeff: -0.433D-03 0.656D-02 0.160D-01 0.166D-01 0.704D-01 0.141D+00 Coeff: 0.290D+00 0.460D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=2.83D-07 DE= 3.37D-11 OVMax= 4.52D-07 SCF Done: E(RB-VWN5+P8) = -648.275989272 A.U. after 14 cycles Convg = 0.6950D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.418178500603D+02 PE=-3.076638269756D+03 EE= 1.004946171362D+03 Leave Link 502 at Tue Nov 11 01:07:58 2003, MaxMem= 12582912 cpu: 158.7 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:07:59 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:07:59 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:08:29 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 4.71029212D-01-4.67169322D-02-4.62865612D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376264 0.000636645 -0.000084190 2 6 0.000539554 0.000062290 0.000022356 3 6 0.000171713 -0.000539872 0.000619988 4 6 0.000411055 -0.000604247 0.000527430 5 6 0.000872326 -0.000159120 0.001096229 6 6 -0.000168476 -0.000693481 -0.000602133 7 6 0.001888489 0.002940817 -0.001313059 8 8 -0.000280161 -0.001187976 0.000270703 9 8 -0.001215889 -0.000438224 -0.000072319 10 8 0.000452802 0.002892579 -0.001442555 11 6 -0.002436219 -0.006473800 -0.000282481 12 8 0.000419414 0.002219684 0.000509501 13 6 -0.001021864 0.001680288 -0.000195220 14 1 -0.000676902 -0.001498432 0.000240411 15 1 -0.001583995 -0.000240040 -0.000544061 16 1 -0.000900794 0.001426338 -0.000343703 17 1 0.000810137 -0.000979371 0.000329699 18 1 0.000755847 0.000327237 0.000321035 19 1 0.001125043 0.000178896 -0.001342724 20 1 0.000280682 0.001422448 0.001065451 21 1 0.000180974 -0.000972659 0.001219642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006473800 RMS 0.001322268 Leave Link 716 at Tue Nov 11 01:08:29 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002320103 RMS 0.000849627 Search for a local minimum. Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 8 7 Trust test=-3.73D-01 RLast= 2.50D-01 DXMaxT set to 2.89D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.56858. Iteration 1 RMS(Cart)= 0.02454883 RMS(Int)= 0.00046330 Iteration 2 RMS(Cart)= 0.00055474 RMS(Int)= 0.00003493 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65386 0.00140 0.00013 0.00000 0.00013 2.65399 R2 2.64620 0.00110 0.00022 0.00000 0.00022 2.64642 R3 2.07541 0.00165 0.00076 0.00000 0.00076 2.07617 R4 2.64269 0.00122 0.00036 0.00000 0.00036 2.64305 R5 2.07402 0.00168 0.00074 0.00000 0.00074 2.07475 R6 2.67235 0.00094 -0.00026 0.00000 -0.00026 2.67209 R7 2.07048 0.00171 0.00071 0.00000 0.00071 2.07119 R8 2.68447 0.00021 0.00088 0.00000 0.00088 2.68534 R9 2.81396 0.00192 0.00174 0.00000 0.00174 2.81570 R10 2.65086 0.00153 0.00003 0.00000 0.00003 2.65089 R11 2.61018 -0.00097 -0.00199 0.00000 -0.00199 2.60818 R12 2.07384 0.00131 0.00064 0.00000 0.00064 2.07448 R13 2.57779 -0.00106 0.00142 0.00000 0.00142 2.57921 R14 2.31197 -0.00127 -0.00082 0.00000 -0.00082 2.31115 R15 1.85370 0.00065 0.00067 0.00000 0.00067 1.85436 R16 2.64948 -0.00226 -0.00095 0.00000 -0.00095 2.64853 R17 2.28031 -0.00051 -0.00068 0.00000 -0.00068 2.27963 R18 2.83779 0.00131 0.00148 0.00000 0.00148 2.83927 R19 2.08068 0.00174 0.00062 0.00000 0.00062 2.08130 R20 2.09058 0.00172 0.00079 0.00000 0.00079 2.09137 R21 2.08572 0.00156 0.00085 0.00000 0.00085 2.08657 A1 2.09362 0.00005 0.00092 0.00000 0.00093 2.09455 A2 2.10117 -0.00006 -0.00072 0.00000 -0.00072 2.10044 A3 2.08836 0.00001 -0.00019 0.00000 -0.00019 2.08817 A4 2.08782 0.00009 0.00019 0.00000 0.00020 2.08802 A5 2.10108 0.00001 -0.00037 0.00000 -0.00037 2.10071 A6 2.09426 -0.00009 0.00018 0.00000 0.00018 2.09444 A7 2.12010 -0.00014 -0.00134 0.00000 -0.00134 2.11876 A8 2.09881 0.00023 0.00112 0.00000 0.00113 2.09994 A9 2.06420 -0.00009 0.00024 0.00000 0.00024 2.06444 A10 2.06131 -0.00003 0.00158 0.00000 0.00160 2.06290 A11 2.09832 0.00069 0.00065 0.00000 0.00067 2.09899 A12 2.12214 -0.00065 -0.00171 0.00000 -0.00169 2.12045 A13 2.09966 0.00067 -0.00060 0.00000 -0.00060 2.09906 A14 2.14594 -0.00232 -0.00647 0.00000 -0.00647 2.13947 A15 2.03600 0.00166 0.00695 0.00000 0.00695 2.04295 A16 2.10365 -0.00062 -0.00065 0.00000 -0.00065 2.10301 A17 2.11919 0.00032 -0.00015 0.00000 -0.00015 2.11904 A18 2.06033 0.00030 0.00080 0.00000 0.00080 2.06113 A19 1.96032 0.00035 -0.00106 0.00000 -0.00104 1.95928 A20 2.20646 -0.00028 0.00146 0.00000 0.00148 2.20793 A21 2.11639 -0.00007 -0.00045 0.00000 -0.00043 2.11596 A22 1.83580 -0.00108 -0.00184 0.00000 -0.00184 1.83397 A23 2.07317 0.00007 -0.00102 0.00000 -0.00102 2.07215 A24 2.13808 0.00131 0.00029 0.00000 0.00048 2.13856 A25 1.91063 -0.00032 -0.00064 0.00000 -0.00045 1.91018 A26 2.23296 -0.00088 0.00116 0.00000 0.00135 2.23432 A27 1.91686 -0.00030 0.00021 0.00000 0.00021 1.91708 A28 1.87506 0.00082 -0.00033 0.00000 -0.00033 1.87473 A29 1.93955 -0.00019 -0.00119 0.00000 -0.00119 1.93836 A30 1.91045 -0.00017 0.00226 0.00000 0.00226 1.91271 A31 1.93687 0.00023 0.00007 0.00000 0.00007 1.93694 A32 1.88354 -0.00036 -0.00100 0.00000 -0.00100 1.88254 D1 -0.01073 0.00001 0.00403 0.00000 0.00403 -0.00670 D2 3.13751 -0.00006 0.00270 0.00000 0.00270 3.14021 D3 3.14018 -0.00007 0.00235 0.00000 0.00235 -3.14066 D4 0.00523 -0.00015 0.00102 0.00000 0.00102 0.00625 D5 0.00523 0.00004 -0.00181 0.00000 -0.00181 0.00341 D6 -3.13110 -0.00009 -0.00513 0.00000 -0.00514 -3.13623 D7 3.13758 0.00013 -0.00015 0.00000 -0.00015 3.13743 D8 0.00125 -0.00001 -0.00347 0.00000 -0.00347 -0.00222 D9 -0.00017 0.00010 0.00073 0.00000 0.00073 0.00056 D10 -3.12871 -0.00011 -0.00267 0.00000 -0.00266 -3.13137 D11 3.13480 0.00017 0.00205 0.00000 0.00205 3.13685 D12 0.00627 -0.00004 -0.00134 0.00000 -0.00134 0.00493 D13 0.01613 -0.00026 -0.00749 0.00000 -0.00750 0.00864 D14 -3.06913 -0.00040 -0.02022 0.00000 -0.02021 -3.08934 D15 -3.13827 -0.00005 -0.00416 0.00000 -0.00416 3.14075 D16 0.05966 -0.00020 -0.01689 0.00000 -0.01688 0.04278 D17 -0.02152 0.00030 0.00965 0.00000 0.00965 -0.01187 D18 -3.10054 0.00011 0.01167 0.00000 0.01167 -3.08887 D19 3.06293 0.00049 0.02261 0.00000 0.02261 3.08555 D20 -0.01609 0.00030 0.02463 0.00000 0.02463 0.00854 D21 -0.06800 0.00040 0.04104 0.00000 0.04104 -0.02696 D22 3.06659 -0.00008 0.05465 0.00000 0.05465 3.12124 D23 3.13193 0.00023 0.02779 0.00000 0.02779 -3.12347 D24 -0.01667 -0.00025 0.04140 0.00000 0.04140 0.02473 D25 0.01120 -0.00020 -0.00517 0.00000 -0.00517 0.00603 D26 -3.13549 -0.00007 -0.00195 0.00000 -0.00196 -3.13745 D27 3.09405 -0.00016 -0.00754 0.00000 -0.00754 3.08651 D28 -0.05264 -0.00003 -0.00433 0.00000 -0.00432 -0.05696 D29 -1.15897 0.00039 -0.05528 0.00000 -0.05528 -1.21425 D30 2.04307 0.00023 -0.05309 0.00000 -0.05309 1.98998 D31 -3.13794 -0.00033 0.01020 0.00000 0.01020 -3.12774 D32 0.01024 0.00013 -0.00259 0.00000 -0.00260 0.00764 D33 -0.22736 0.00054 0.02694 0.00000 0.02695 -0.20041 D34 2.96899 -0.00138 -0.01184 0.00000 -0.01185 2.95715 D35 2.83979 0.00105 0.03367 0.00000 0.03367 2.87346 D36 -1.36688 0.00115 0.03631 0.00000 0.03631 -1.33057 D37 0.68990 0.00110 0.03424 0.00000 0.03424 0.72413 D38 -0.24324 -0.00110 -0.00781 0.00000 -0.00781 -0.25105 D39 1.83328 -0.00099 -0.00518 0.00000 -0.00518 1.82810 D40 -2.39313 -0.00104 -0.00725 0.00000 -0.00724 -2.40038 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.117158 0.001800 NO RMS Displacement 0.024564 0.001200 NO Predicted change in Energy=-6.637547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:08:30 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949535 -2.352493 0.145995 2 6 0 -2.785108 -1.278584 -0.201803 3 6 0 -2.262584 0.018025 -0.246230 4 6 0 -0.904537 0.275551 0.051794 5 6 0 -0.071205 -0.824488 0.390578 6 6 0 -0.599248 -2.123231 0.438143 7 6 0 -0.390002 1.673858 0.061675 8 8 0 -1.353371 2.581587 -0.271185 9 8 0 0.751544 2.027239 0.321951 10 8 0 1.250748 -0.670570 0.756198 11 6 0 2.176603 -0.270542 -0.216988 12 8 0 1.912696 -0.250185 -1.393919 13 6 0 3.478622 0.080391 0.445608 14 1 0 -2.347504 -3.375847 0.183678 15 1 0 -3.844271 -1.451877 -0.433219 16 1 0 -2.906829 0.865526 -0.506940 17 1 0 0.075533 -2.946095 0.707704 18 1 0 -0.903048 3.453041 -0.244739 19 1 0 4.280615 0.127759 -0.307784 20 1 0 3.353187 1.073792 0.917000 21 1 0 3.726408 -0.643418 1.241773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404431 0.000000 3 C 2.423055 1.398642 0.000000 4 C 2.829755 2.452793 1.414011 0.000000 5 C 2.433669 2.814674 2.432590 1.421022 0.000000 6 C 1.400423 2.429186 2.796432 2.448801 1.402793 7 C 4.318652 3.810888 2.518561 1.490002 2.539988 8 O 4.987443 4.117718 2.720136 2.371406 3.699084 9 O 5.148673 4.869362 3.666706 2.425695 2.968833 10 O 3.666473 4.192324 3.717865 2.456946 1.380191 11 C 4.635870 5.063097 4.448652 3.140682 2.393456 12 O 4.659170 4.954606 4.338444 3.209874 2.729490 13 C 5.955970 6.442070 5.783077 4.405141 3.663755 14 H 1.098660 2.176834 3.422046 3.928391 3.425461 15 H 2.176378 1.097911 2.167328 3.444021 3.912581 16 H 3.420290 2.169131 1.096029 2.160885 3.420885 17 H 2.183754 3.433812 3.893943 3.430709 2.150190 18 H 5.912024 5.092373 3.694276 3.191297 4.403731 19 H 6.721036 7.205100 6.544408 5.199706 4.509192 20 H 6.360246 6.668137 5.831348 4.417463 3.950575 21 H 6.028101 6.699790 6.206423 4.868902 3.896047 6 7 8 9 10 6 C 0.000000 7 C 3.821439 0.000000 8 O 4.817381 1.364862 0.000000 9 O 4.366296 1.223008 2.256054 0.000000 10 O 2.373578 2.944616 4.291092 2.777759 0.000000 11 C 3.401030 3.231997 4.538534 2.756999 1.401542 12 O 3.629686 3.335133 4.466168 3.078822 2.288646 13 C 4.635195 4.201523 5.487981 3.352978 2.371462 14 H 2.165686 5.417215 6.056915 6.230293 4.538031 15 H 3.426391 4.684775 4.743382 5.813436 5.290025 16 H 3.892400 2.703912 2.326731 3.926873 4.608747 17 H 1.097770 4.688074 5.792690 5.033870 2.561542 18 H 5.626139 1.876859 0.981286 2.256485 4.758663 19 H 5.425535 4.933719 6.145275 4.056961 3.309000 20 H 5.106075 3.886273 5.083002 2.834023 2.736586 21 H 4.641872 4.869007 6.204341 4.102231 2.522977 11 12 13 14 15 11 C 0.000000 12 O 1.206328 0.000000 13 C 1.502478 2.438291 0.000000 14 H 5.501909 5.514335 6.779228 0.000000 15 H 6.139481 5.959000 7.532924 2.514465 0.000000 16 H 5.216896 5.025870 6.503674 4.333480 2.500918 17 H 3.525356 3.880711 4.561724 2.516029 4.347328 18 H 4.832193 4.791963 5.572287 6.993119 5.722285 19 H 2.143304 2.632407 1.101378 7.513238 8.277968 20 H 2.116013 3.027916 1.106703 7.268764 7.746321 21 H 2.160768 3.223516 1.104163 6.743749 7.795793 16 17 18 19 20 16 H 0.000000 17 H 4.989820 0.000000 18 H 3.283157 6.543219 0.000000 19 H 7.227953 5.306835 6.158883 0.000000 20 H 6.423299 5.190983 5.012584 1.804217 0.000000 21 H 7.023869 4.349303 6.357873 1.817411 1.787059 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.463334 -1.804952 -0.041623 2 6 0 3.028466 -0.542431 0.201471 3 6 0 2.215315 0.595310 0.178432 4 6 0 0.828963 0.504699 -0.084711 5 6 0 0.272372 -0.781957 -0.317149 6 6 0 1.091323 -1.920708 -0.297303 7 6 0 -0.001598 1.738864 -0.169028 8 8 0 0.726647 2.869129 0.065506 9 8 0 -1.199502 1.794686 -0.409148 10 8 0 -1.055839 -0.969557 -0.642093 11 6 0 -2.029487 -0.726518 0.336304 12 8 0 -1.753359 -0.557681 1.498403 13 6 0 -3.391102 -0.740498 -0.298716 14 1 0 3.091038 -2.706496 -0.025506 15 1 0 4.103170 -0.445127 0.403837 16 1 0 2.646281 1.587084 0.357127 17 1 0 0.624684 -2.896410 -0.485324 18 1 0 0.082650 3.606410 -0.002373 19 1 0 -4.165657 -0.826589 0.479543 20 1 0 -3.513899 0.216873 -0.840152 21 1 0 -3.477348 -1.559205 -1.034553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1421280 0.7420696 0.4973663 Leave Link 202 at Tue Nov 11 01:08:30 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.4324407392 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:08:30 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69674770244 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:09:31 2003, MaxMem= 12582912 cpu: 59.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:09:31 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.587264692610 Leave Link 401 at Tue Nov 11 01:09:35 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.271983547504 DIIS: error= 2.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.271983547504 IErMin= 1 ErrMin= 2.39D-03 ErrMax= 2.39D-03 EMaxC= 1.00D-01 BMatC= 2.91D-03 BMatP= 2.91D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.139 Goal= None Shift= 0.000 GapD= 0.139 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.65D-04 MaxDP=1.53D-02 OVMax= 1.87D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.64D-04 CP: 1.00D+00 E= -648.276181690938 Delta-E= -0.004198143435 Rises=F Damp=F DIIS: error= 4.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276181690938 IErMin= 2 ErrMin= 4.19D-04 ErrMax= 4.19D-04 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 2.91D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 Coeff-Com: 0.395D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.393D-02 0.996D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.02D-05 MaxDP=2.39D-03 DE=-4.20D-03 OVMax= 3.04D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.72D-05 CP: 9.99D-01 9.54D-01 E= -648.276136513134 Delta-E= 0.000045177804 Rises=F Damp=F DIIS: error= 5.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276181690938 IErMin= 2 ErrMin= 4.19D-04 ErrMax= 5.46D-04 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 5.25D-05 IDIUse=3 WtCom= 3.00D-01 WtEn= 7.00D-01 Coeff-Com: -0.337D-02 0.600D+00 0.403D+00 Coeff-En: 0.000D+00 0.674D+00 0.326D+00 Coeff: -0.101D-02 0.652D+00 0.349D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.78D-05 MaxDP=2.36D-03 DE= 4.52D-05 OVMax= 3.06D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.23D-05 CP: 1.00D+00 9.64D-01 3.86D-01 E= -648.276208283206 Delta-E= -0.000071770071 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276208283206 IErMin= 4 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 5.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: -0.258D-03 0.273D+00 0.271D+00 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.178D+00 0.822D+00 Coeff: -0.257D-03 0.272D+00 0.271D+00 0.457D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=7.01D-04 DE=-7.18D-05 OVMax= 1.31D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.67D-06 CP: 1.00D+00 9.71D-01 4.52D-01 4.31D-01 E= -648.276221587856 Delta-E= -0.000013304650 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276221587856 IErMin= 5 ErrMin= 6.16D-05 ErrMax= 6.16D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-04 0.170D+00 0.174D+00 0.318D+00 0.338D+00 Coeff: 0.605D-04 0.170D+00 0.174D+00 0.318D+00 0.338D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=1.93D-04 DE=-1.33D-05 OVMax= 2.62D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.276099228725 Delta-E= 0.000122359131 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276099228725 IErMin= 1 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=1.93D-04 DE= 1.22D-04 OVMax= 1.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 E= -648.276099382445 Delta-E= -0.000000153720 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276099382445 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D+00 0.538D+00 Coeff: 0.462D+00 0.538D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=8.99D-05 DE=-1.54D-07 OVMax= 2.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.26D-06 CP: 1.00D+00 9.77D-01 E= -648.276099378663 Delta-E= 0.000000003782 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276099382445 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-01 0.490D+00 0.475D+00 Coeff: 0.347D-01 0.490D+00 0.475D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=6.33D-05 DE= 3.78D-09 OVMax= 1.43D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.38D-07 CP: 1.00D+00 9.99D-01 4.52D-01 E= -648.276099500313 Delta-E= -0.000000121650 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276099500313 IErMin= 4 ErrMin= 6.26D-06 ErrMax= 6.26D-06 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.325D+00 0.349D+00 0.327D+00 Coeff: -0.201D-02 0.325D+00 0.349D+00 0.327D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=2.06D-05 DE=-1.22D-07 OVMax= 3.00D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.00D+00 4.98D-01 4.66D-01 E= -648.276099511690 Delta-E= -0.000000011377 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276099511690 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 7.89D-10 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.178D+00 0.196D+00 0.228D+00 0.402D+00 Coeff: -0.432D-02 0.178D+00 0.196D+00 0.228D+00 0.402D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=5.30D-06 DE=-1.14D-08 OVMax= 8.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.00D+00 5.07D-01 4.55D-01 5.55D-01 E= -648.276099512457 Delta-E= -0.000000000766 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276099512457 IErMin= 6 ErrMin= 5.03D-07 ErrMax= 5.03D-07 EMaxC= 1.00D-01 BMatC= 8.27D-11 BMatP= 7.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.765D-01 0.852D-01 0.112D+00 0.274D+00 0.454D+00 Coeff: -0.223D-02 0.765D-01 0.852D-01 0.112D+00 0.274D+00 0.454D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=1.82D-06 DE=-7.66D-10 OVMax= 4.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.42D-08 CP: 1.00D+00 1.00D+00 5.02D-01 4.51D-01 5.75D-01 CP: 6.39D-01 E= -648.276099512499 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276099512499 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 8.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.987D-03 0.296D-01 0.332D-01 0.475D-01 0.133D+00 0.291D+00 Coeff-Com: 0.467D+00 Coeff: -0.987D-03 0.296D-01 0.332D-01 0.475D-01 0.133D+00 0.291D+00 Coeff: 0.467D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=5.51D-07 DE=-4.25D-11 OVMax= 1.25D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.00D+00 5.03D-01 4.56D-01 5.68D-01 CP: 6.31D-01 6.91D-01 E= -648.276099512485 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -648.276099512499 IErMin= 8 ErrMin= 2.87D-08 ErrMax= 2.87D-08 EMaxC= 1.00D-01 BMatC= 5.26D-13 BMatP= 8.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03 0.677D-02 0.770D-02 0.120D-01 0.390D-01 0.990D-01 Coeff-Com: 0.251D+00 0.585D+00 Coeff: -0.278D-03 0.677D-02 0.770D-02 0.120D-01 0.390D-01 0.990D-01 Coeff: 0.251D+00 0.585D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=1.60D-07 DE= 1.46D-11 OVMax= 2.27D-07 SCF Done: E(RB-VWN5+P8) = -648.276099512 A.U. after 13 cycles Convg = 0.4655D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.418139941496D+02 PE=-3.076307990867D+03 EE= 1.004785456466D+03 Leave Link 502 at Tue Nov 11 01:12:05 2003, MaxMem= 12582912 cpu: 150.0 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:12:07 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:12:07 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:12:37 2003, MaxMem= 12582912 cpu: 29.6 (Enter /mf/frisch/g03/l716.exe) Dipole = 4.83090610D-01-3.17532190D-02-4.79500759D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170136 0.000378029 -0.000089145 2 6 0.000395649 0.000079556 -0.000003576 3 6 0.000164969 -0.000541648 0.000598485 4 6 0.000768239 -0.000393131 0.000703549 5 6 -0.000344898 0.000369572 0.000537259 6 6 0.000109443 -0.000617665 -0.000260006 7 6 0.001292462 0.002591728 -0.002463210 8 8 0.000108663 -0.001053321 0.000715372 9 8 -0.001157653 -0.000226747 0.000703198 10 8 0.001678173 0.001031004 -0.001319754 11 6 -0.003265107 -0.001628300 0.000780735 12 8 0.000887437 0.000428435 -0.000073306 13 6 -0.000801896 0.000131231 -0.000384382 14 1 -0.000564835 -0.001272021 0.000223834 15 1 -0.001341840 -0.000193315 -0.000486347 16 1 -0.000777434 0.001173652 -0.000331337 17 1 0.000676958 -0.000819886 0.000265956 18 1 0.000528667 0.000119313 0.000227668 19 1 0.001047207 0.000116320 -0.001089340 20 1 0.000042155 0.001131057 0.000615364 21 1 0.000383503 -0.000803864 0.001128984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265107 RMS 0.000945266 Leave Link 716 at Tue Nov 11 01:12:37 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002003848 RMS 0.000650440 Search for a local minimum. Step number 9 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 Eigenvalues --- 0.00188 0.00790 0.01210 0.01671 0.01920 Eigenvalues --- 0.02047 0.02085 0.02121 0.02133 0.02144 Eigenvalues --- 0.02162 0.02165 0.02240 0.02516 0.04471 Eigenvalues --- 0.07225 0.07315 0.07734 0.14914 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16128 Eigenvalues --- 0.16609 0.21346 0.22013 0.22535 0.24323 Eigenvalues --- 0.24702 0.24994 0.25058 0.25546 0.25855 Eigenvalues --- 0.26752 0.32527 0.33886 0.33997 0.34256 Eigenvalues --- 0.34668 0.34927 0.34945 0.35010 0.37351 Eigenvalues --- 0.39539 0.41433 0.42693 0.45001 0.45930 Eigenvalues --- 0.46316 0.47772 0.51259 0.51489 0.55057 Eigenvalues --- 0.94319 0.956671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15146402D-04. Quartic linear search produced a step of -0.04197. Iteration 1 RMS(Cart)= 0.01312065 RMS(Int)= 0.00005770 Iteration 2 RMS(Cart)= 0.00011805 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65399 0.00117 0.00000 0.00184 0.00184 2.65583 R2 2.64642 0.00102 0.00001 0.00146 0.00147 2.64789 R3 2.07617 0.00140 0.00002 0.00269 0.00271 2.07888 R4 2.64305 0.00109 0.00001 0.00146 0.00147 2.64452 R5 2.07475 0.00143 0.00002 0.00274 0.00276 2.07751 R6 2.67209 0.00094 -0.00001 0.00151 0.00150 2.67360 R7 2.07119 0.00144 0.00002 0.00280 0.00283 2.07402 R8 2.68534 0.00012 0.00003 -0.00016 -0.00013 2.68521 R9 2.81570 0.00160 0.00006 0.00296 0.00302 2.81871 R10 2.65089 0.00138 0.00000 0.00216 0.00216 2.65305 R11 2.60818 -0.00006 -0.00006 0.00028 0.00022 2.60840 R12 2.07448 0.00110 0.00002 0.00204 0.00206 2.07654 R13 2.57921 -0.00129 0.00005 -0.00203 -0.00198 2.57723 R14 2.31115 -0.00100 -0.00003 -0.00057 -0.00060 2.31055 R15 1.85436 0.00035 0.00002 0.00047 0.00049 1.85486 R16 2.64853 -0.00200 -0.00003 -0.00283 -0.00286 2.64567 R17 2.27963 -0.00012 -0.00002 0.00006 0.00003 2.27966 R18 2.83927 0.00085 0.00005 0.00161 0.00166 2.84093 R19 2.08130 0.00151 0.00002 0.00307 0.00308 2.08439 R20 2.09137 0.00128 0.00003 0.00249 0.00252 2.09388 R21 2.08657 0.00143 0.00003 0.00286 0.00289 2.08946 A1 2.09455 -0.00009 0.00003 -0.00020 -0.00017 2.09438 A2 2.10044 0.00003 -0.00002 0.00008 0.00005 2.10049 A3 2.08817 0.00006 -0.00001 0.00013 0.00012 2.08829 A4 2.08802 0.00007 0.00001 0.00024 0.00025 2.08827 A5 2.10071 0.00002 -0.00001 0.00022 0.00020 2.10092 A6 2.09444 -0.00009 0.00001 -0.00045 -0.00044 2.09399 A7 2.11876 0.00007 -0.00004 0.00036 0.00032 2.11908 A8 2.09994 0.00006 0.00004 0.00018 0.00021 2.10015 A9 2.06444 -0.00013 0.00001 -0.00051 -0.00050 2.06394 A10 2.06290 -0.00027 0.00005 -0.00114 -0.00109 2.06182 A11 2.09899 0.00033 0.00002 0.00087 0.00089 2.09988 A12 2.12045 -0.00006 -0.00006 0.00026 0.00020 2.12065 A13 2.09906 0.00067 -0.00002 0.00194 0.00191 2.10098 A14 2.13947 -0.00137 -0.00021 -0.00272 -0.00293 2.13654 A15 2.04295 0.00071 0.00022 0.00104 0.00126 2.04421 A16 2.10301 -0.00045 -0.00002 -0.00119 -0.00121 2.10179 A17 2.11904 0.00023 0.00000 0.00082 0.00082 2.11986 A18 2.06113 0.00022 0.00003 0.00037 0.00040 2.06153 A19 1.95928 0.00027 -0.00003 0.00088 0.00081 1.96009 A20 2.20793 -0.00015 0.00005 -0.00109 -0.00108 2.20686 A21 2.11596 -0.00011 -0.00002 0.00030 0.00025 2.11621 A22 1.83397 -0.00084 -0.00006 -0.00338 -0.00344 1.83053 A23 2.07215 -0.00006 -0.00003 0.00169 0.00166 2.07381 A24 2.13856 0.00123 0.00000 0.00332 0.00333 2.14188 A25 1.91018 -0.00024 -0.00003 -0.00027 -0.00029 1.90989 A26 2.23432 -0.00098 0.00003 -0.00305 -0.00301 2.23130 A27 1.91708 -0.00016 0.00001 -0.00043 -0.00042 1.91666 A28 1.87473 0.00026 -0.00001 0.00001 0.00000 1.87473 A29 1.93836 0.00021 -0.00004 0.00167 0.00163 1.93999 A30 1.91271 -0.00010 0.00007 -0.00065 -0.00058 1.91213 A31 1.93694 0.00001 0.00000 0.00014 0.00014 1.93708 A32 1.88254 -0.00021 -0.00003 -0.00078 -0.00081 1.88173 D1 -0.00670 -0.00006 0.00013 -0.00195 -0.00182 -0.00852 D2 3.14021 -0.00008 0.00009 -0.00370 -0.00362 3.13659 D3 -3.14066 -0.00010 0.00007 -0.00330 -0.00323 3.13930 D4 0.00625 -0.00012 0.00003 -0.00505 -0.00502 0.00123 D5 0.00341 0.00004 -0.00006 0.00233 0.00227 0.00569 D6 -3.13623 0.00000 -0.00016 0.00057 0.00040 -3.13583 D7 3.13743 0.00008 0.00000 0.00367 0.00366 3.14109 D8 -0.00222 0.00004 -0.00011 0.00190 0.00179 -0.00042 D9 0.00056 0.00011 0.00002 0.00189 0.00191 0.00247 D10 -3.13137 -0.00003 -0.00009 -0.00181 -0.00190 -3.13327 D11 3.13685 0.00013 0.00007 0.00364 0.00370 3.14055 D12 0.00493 -0.00001 -0.00004 -0.00006 -0.00011 0.00482 D13 0.00864 -0.00014 -0.00024 -0.00213 -0.00237 0.00627 D14 -3.08934 -0.00016 -0.00064 -0.00194 -0.00258 -3.09192 D15 3.14075 0.00000 -0.00013 0.00150 0.00137 -3.14106 D16 0.04278 -0.00003 -0.00054 0.00170 0.00116 0.04394 D17 -0.01187 0.00012 0.00031 0.00245 0.00276 -0.00910 D18 -3.08887 -0.00007 0.00037 -0.00249 -0.00211 -3.09098 D19 3.08555 0.00016 0.00072 0.00227 0.00299 3.08854 D20 0.00854 -0.00003 0.00078 -0.00267 -0.00188 0.00666 D21 -0.02696 0.00055 0.00131 -0.00642 -0.00511 -0.03207 D22 3.12124 -0.00064 0.00174 -0.02215 -0.02041 3.10083 D23 -3.12347 0.00053 0.00089 -0.00618 -0.00530 -3.12877 D24 0.02473 -0.00066 0.00132 -0.02192 -0.02060 0.00413 D25 0.00603 -0.00008 -0.00016 -0.00260 -0.00276 0.00326 D26 -3.13745 -0.00003 -0.00006 -0.00089 -0.00095 -3.13840 D27 3.08651 0.00003 -0.00024 0.00194 0.00171 3.08822 D28 -0.05696 0.00007 -0.00014 0.00365 0.00351 -0.05345 D29 -1.21425 0.00016 -0.00176 0.02436 0.02260 -1.19165 D30 1.98998 -0.00002 -0.00169 0.01953 0.01784 2.00782 D31 -3.12774 -0.00064 0.00032 -0.01208 -0.01176 -3.13950 D32 0.00764 0.00047 -0.00008 0.00271 0.00263 0.01027 D33 -0.20041 -0.00025 0.00086 -0.00873 -0.00787 -0.20828 D34 2.95715 -0.00048 -0.00038 -0.00866 -0.00904 2.94811 D35 2.87346 0.00016 0.00107 -0.00511 -0.00404 2.86942 D36 -1.33057 0.00010 0.00116 -0.00612 -0.00497 -1.33554 D37 0.72413 0.00011 0.00109 -0.00613 -0.00504 0.71909 D38 -0.25105 -0.00012 -0.00025 -0.00511 -0.00536 -0.25641 D39 1.82810 -0.00017 -0.00017 -0.00613 -0.00629 1.82181 D40 -2.40038 -0.00016 -0.00023 -0.00613 -0.00636 -2.40674 Item Value Threshold Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.045125 0.001800 NO RMS Displacement 0.013077 0.001200 NO Predicted change in Energy=-5.745812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:12:37 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956339 -2.356514 0.149361 2 6 0 -2.788368 -1.278717 -0.198843 3 6 0 -2.260681 0.016597 -0.244464 4 6 0 -0.900251 0.269463 0.050438 5 6 0 -0.071927 -0.834052 0.389902 6 6 0 -0.603745 -2.132449 0.438587 7 6 0 -0.378235 1.666723 0.056155 8 8 0 -1.334633 2.577976 -0.282822 9 8 0 0.760494 2.015519 0.332948 10 8 0 1.251925 -0.682321 0.749960 11 6 0 2.171111 -0.262815 -0.219160 12 8 0 1.907884 -0.228346 -1.395933 13 6 0 3.471874 0.092066 0.445787 14 1 0 -2.359586 -3.379193 0.190902 15 1 0 -3.849393 -1.448123 -0.431534 16 1 0 -2.902166 0.867430 -0.507411 17 1 0 0.069458 -2.958037 0.708209 18 1 0 -0.879169 3.446702 -0.246735 19 1 0 4.273759 0.151624 -0.309241 20 1 0 3.339804 1.082115 0.925478 21 1 0 3.726895 -0.636210 1.237704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405405 0.000000 3 C 2.424742 1.399419 0.000000 4 C 2.832113 2.454382 1.414808 0.000000 5 C 2.434493 2.814853 2.432420 1.420951 0.000000 6 C 1.401202 2.430586 2.798284 2.451073 1.403935 7 C 4.322677 3.814365 2.521288 1.491599 2.541474 8 O 4.992243 4.122436 2.723913 2.372548 3.699854 9 O 5.150685 4.871264 3.668323 2.426230 2.969213 10 O 3.668324 4.192837 3.716957 2.455012 1.380308 11 C 4.642760 5.062499 4.440663 3.128780 2.393426 12 O 4.674318 4.958940 4.331606 3.197722 2.734180 13 C 5.962291 6.440902 5.774455 4.393546 3.663243 14 H 1.100094 2.178934 3.425013 3.932185 3.427933 15 H 2.178592 1.099371 2.168964 3.446714 3.914216 16 H 3.423412 2.171201 1.097525 2.162504 3.422055 17 H 2.185862 3.436571 3.896868 3.433621 2.152352 18 H 5.915615 5.096756 3.697865 3.191176 4.402477 19 H 6.731656 7.206365 6.536156 5.187835 4.510582 20 H 6.362048 6.662740 5.819753 4.405015 3.949487 21 H 6.036811 6.702621 6.202745 4.862131 3.897302 6 7 8 9 10 6 C 0.000000 7 C 3.825025 0.000000 8 O 4.821072 1.363813 0.000000 9 O 4.367830 1.222693 2.255015 0.000000 10 O 2.375571 2.942243 4.287944 2.773759 0.000000 11 C 3.409983 3.209062 4.512692 2.735958 1.400029 12 O 3.646827 3.305479 4.430393 3.056217 2.289374 13 C 4.643188 4.177882 5.460141 3.326257 2.370733 14 H 2.167648 5.422654 6.063234 6.233618 4.541880 15 H 3.429233 4.689247 4.749274 5.816554 5.292053 16 H 3.895757 2.706788 2.331001 3.929299 4.608599 17 H 1.098860 4.691909 5.796642 5.035336 2.564928 18 H 5.627828 1.873767 0.981547 2.252291 4.752241 19 H 5.437488 4.906128 6.110806 4.028590 3.308905 20 H 5.110974 3.862810 5.054498 2.806273 2.739211 21 H 4.650996 4.853005 6.185634 4.080415 2.522994 11 12 13 14 15 11 C 0.000000 12 O 1.206346 0.000000 13 C 1.503357 2.437347 0.000000 14 H 5.514270 5.536893 6.791210 0.000000 15 H 6.139749 5.963569 7.532783 2.517137 0.000000 16 H 5.205639 5.012662 6.491392 4.337723 2.502954 17 H 3.541353 3.906205 4.576946 2.518974 4.351579 18 H 4.802654 4.753346 5.537576 6.998286 5.728498 19 H 2.144995 2.631091 1.103011 7.531141 8.280081 20 H 2.117753 3.025996 1.108035 7.275020 7.741326 21 H 2.163872 3.226639 1.105692 6.757589 7.800365 16 17 18 19 20 16 H 0.000000 17 H 4.994244 0.000000 18 H 3.288330 6.544654 0.000000 19 H 7.214260 5.327415 6.116708 0.000000 20 H 6.407920 5.202422 4.976453 1.806271 0.000000 21 H 7.017892 4.364412 6.331632 1.820105 1.788845 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.494229 -1.774899 -0.039342 2 6 0 3.039035 -0.501630 0.199686 3 6 0 2.207007 0.623291 0.174111 4 6 0 0.820848 0.509515 -0.085304 5 6 0 0.286194 -0.787007 -0.313949 6 6 0 1.122928 -1.914127 -0.291369 7 6 0 -0.032041 1.730321 -0.169460 8 8 0 0.674415 2.872615 0.067330 9 8 0 -1.226981 1.765236 -0.426124 10 8 0 -1.040700 -0.994550 -0.632583 11 6 0 -2.015913 -0.740225 0.339199 12 8 0 -1.746246 -0.550451 1.499602 13 6 0 -3.376975 -0.769569 -0.298555 14 1 0 3.138073 -2.666773 -0.024139 15 1 0 4.113269 -0.385818 0.402729 16 1 0 2.622001 1.623728 0.351501 17 1 0 0.670812 -2.898508 -0.475973 18 1 0 0.016723 3.596855 -0.012381 19 1 0 -4.153380 -0.850753 0.480699 20 1 0 -3.504623 0.182050 -0.851611 21 1 0 -3.458647 -1.597609 -1.026727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1469712 0.7419008 0.4982218 Leave Link 202 at Tue Nov 11 01:12:38 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.7751053004 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:12:38 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69627592016 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:13:39 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:13:39 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.583972307924 Leave Link 401 at Tue Nov 11 01:13:43 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.274816991568 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.274816991568 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 GapD= 0.137 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.67D-04 MaxDP=6.23D-03 OVMax= 8.16D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.67D-04 CP: 9.99D-01 E= -648.276252978360 Delta-E= -0.001435986793 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276252978360 IErMin= 2 ErrMin= 4.47D-04 ErrMax= 4.47D-04 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: 0.318D-01 0.968D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.317D-01 0.968D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.98D-05 MaxDP=5.05D-03 DE=-1.44D-03 OVMax= 6.87D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.70D-05 CP: 1.00D+00 9.18D-01 E= -648.276052416558 Delta-E= 0.000200561802 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276252978360 IErMin= 2 ErrMin= 4.47D-04 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 3.95D-05 IDIUse=3 WtCom= 2.17D-01 WtEn= 7.83D-01 Coeff-Com: -0.226D-02 0.738D+00 0.264D+00 Coeff-En: 0.000D+00 0.820D+00 0.180D+00 Coeff: -0.491D-03 0.802D+00 0.198D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=3.06D-03 DE= 2.01D-04 OVMax= 4.40D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.42D-05 CP: 9.99D-01 9.51D-01 4.32D-01 E= -648.276274442116 Delta-E= -0.000222025557 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276274442116 IErMin= 4 ErrMin= 2.39D-04 ErrMax= 2.39D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 3.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: -0.582D-03 0.309D+00-0.384D-01 0.730D+00 Coeff-En: 0.000D+00 0.295D+00 0.000D+00 0.705D+00 Coeff: -0.581D-03 0.309D+00-0.384D-01 0.730D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=7.40D-04 DE=-2.22D-04 OVMax= 8.17D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 5.75D-06 CP: 9.99D-01 9.67D-01 2.80D-01 7.33D-01 E= -648.276283838662 Delta-E= -0.000009396546 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276283838662 IErMin= 5 ErrMin= 3.70D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 8.19D-07 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.183D+00-0.410D-01 0.522D+00 0.336D+00 Coeff: -0.141D-03 0.183D+00-0.410D-01 0.522D+00 0.336D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=1.39D-04 DE=-9.40D-06 OVMax= 2.39D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.276174896613 Delta-E= 0.000108942049 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276174896613 IErMin= 1 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=1.39D-04 DE= 1.09D-04 OVMax= 2.73D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 E= -648.276174818861 Delta-E= 0.000000077752 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.276174896613 IErMin= 1 ErrMin= 2.34D-05 ErrMax= 4.08D-05 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D+00 0.357D+00 Coeff: 0.643D+00 0.357D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=2.04D-04 DE= 7.78D-08 OVMax= 2.85D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 1.00D+00 9.50D-01 E= -648.276175096216 Delta-E= -0.000000277355 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.276175096216 IErMin= 3 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-01 0.318D+00 0.631D+00 Coeff: 0.516D-01 0.318D+00 0.631D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=6.68D-05 DE=-2.77D-07 OVMax= 1.04D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.56D-07 CP: 1.00D+00 9.73D-01 6.63D-01 E= -648.276175174254 Delta-E= -0.000000078037 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276175174254 IErMin= 4 ErrMin= 4.16D-06 ErrMax= 4.16D-06 EMaxC= 1.00D-01 BMatC= 9.64D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.183D+00 0.415D+00 0.405D+00 Coeff: -0.318D-02 0.183D+00 0.415D+00 0.405D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.60D-07 MaxDP=1.64D-05 DE=-7.80D-08 OVMax= 2.97D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 1.00D+00 9.76D-01 6.81D-01 4.60D-01 E= -648.276175182512 Delta-E= -0.000000008259 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276175182512 IErMin= 5 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 9.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-02 0.113D+00 0.264D+00 0.298D+00 0.330D+00 Coeff: -0.498D-02 0.113D+00 0.264D+00 0.298D+00 0.330D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=6.31D-06 DE=-8.26D-09 OVMax= 1.17D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 9.76D-01 6.85D-01 4.99D-01 4.94D-01 E= -648.276175183605 Delta-E= -0.000000001093 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276175183605 IErMin= 6 ErrMin= 5.33D-07 ErrMax= 5.33D-07 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.483D-01 0.115D+00 0.141D+00 0.221D+00 0.478D+00 Coeff: -0.245D-02 0.483D-01 0.115D+00 0.141D+00 0.221D+00 0.478D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=2.66D-06 DE=-1.09D-09 OVMax= 2.97D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.15D-08 CP: 1.00D+00 9.76D-01 6.87D-01 4.91D-01 4.99D-01 CP: 6.62D-01 E= -648.276175183691 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276175183691 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 7.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.204D-01 0.494D-01 0.633D-01 0.116D+00 0.345D+00 Coeff-Com: 0.407D+00 Coeff: -0.122D-02 0.204D-01 0.494D-01 0.633D-01 0.116D+00 0.345D+00 Coeff: 0.407D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=9.40D-07 DE=-8.53D-11 OVMax= 1.44D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 9.76D-01 6.86D-01 4.90D-01 5.13D-01 CP: 6.90D-01 6.18D-01 E= -648.276175183711 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.276175183711 IErMin= 8 ErrMin= 5.74D-08 ErrMax= 5.74D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-03 0.697D-02 0.169D-01 0.228D-01 0.470D-01 0.164D+00 Coeff-Com: 0.266D+00 0.477D+00 Coeff: -0.449D-03 0.697D-02 0.169D-01 0.228D-01 0.470D-01 0.164D+00 Coeff: 0.266D+00 0.477D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=1.98D-07 DE=-2.05D-11 OVMax= 5.10D-07 SCF Done: E(RB-VWN5+P8) = -648.276175184 A.U. after 13 cycles Convg = 0.7274D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417929486509D+02 PE=-3.076968784612D+03 EE= 1.005124555477D+03 Leave Link 502 at Tue Nov 11 01:16:13 2003, MaxMem= 12582912 cpu: 150.0 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:16:15 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:16:15 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:16:45 2003, MaxMem= 12582912 cpu: 29.7 (Enter /mf/frisch/g03/l716.exe) Dipole = 4.90298032D-01-2.22496729D-02-4.79912835D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110081 0.000272614 -0.000028874 2 6 0.000200887 0.000052980 0.000021036 3 6 0.000090152 -0.000160234 0.000110854 4 6 0.000186570 -0.000282626 0.000112942 5 6 -0.000124495 0.000127116 0.000109236 6 6 0.000104380 -0.000191293 0.000050797 7 6 0.000192135 0.001233987 -0.000486144 8 8 0.000199517 -0.000686455 0.000200573 9 8 -0.000604914 0.000091512 0.000186563 10 8 0.000951046 0.000325577 -0.001020682 11 6 -0.001680601 -0.001035559 0.000750661 12 8 0.000419708 0.000111470 -0.000067123 13 6 -0.000101991 0.000105858 -0.000109625 14 1 -0.000192744 -0.000401136 0.000044679 15 1 -0.000433471 -0.000055357 -0.000137847 16 1 -0.000279800 0.000395995 -0.000067930 17 1 0.000227935 -0.000261520 0.000070328 18 1 0.000219721 0.000174411 0.000066187 19 1 0.000314428 0.000053064 -0.000356585 20 1 0.000049981 0.000380066 0.000180117 21 1 0.000151474 -0.000250468 0.000370836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680601 RMS 0.000425072 Leave Link 716 at Tue Nov 11 01:16:45 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001294352 RMS 0.000290312 Search for a local minimum. Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 10 Trust test= 1.32D+00 RLast= 5.00D-02 DXMaxT set to 2.89D-01 Eigenvalues --- 0.00224 0.00787 0.01297 0.01668 0.01868 Eigenvalues --- 0.02062 0.02078 0.02092 0.02129 0.02139 Eigenvalues --- 0.02149 0.02163 0.02207 0.02311 0.04422 Eigenvalues --- 0.06344 0.07304 0.07716 0.14752 0.15967 Eigenvalues --- 0.15994 0.16000 0.16001 0.16001 0.16040 Eigenvalues --- 0.16450 0.20505 0.22004 0.22540 0.24379 Eigenvalues --- 0.24686 0.24989 0.25030 0.25161 0.26144 Eigenvalues --- 0.29876 0.32246 0.33534 0.33968 0.34169 Eigenvalues --- 0.34582 0.34925 0.34944 0.35011 0.36021 Eigenvalues --- 0.37781 0.41465 0.43005 0.45220 0.45658 Eigenvalues --- 0.46325 0.46853 0.49393 0.51466 0.52440 Eigenvalues --- 0.93715 0.956451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.73689732D-05. Quartic linear search produced a step of 0.19165. Iteration 1 RMS(Cart)= 0.02922014 RMS(Int)= 0.00053022 Iteration 2 RMS(Cart)= 0.00069052 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65583 0.00025 0.00035 0.00074 0.00109 2.65692 R2 2.64789 0.00023 0.00028 0.00084 0.00112 2.64901 R3 2.07888 0.00045 0.00052 0.00129 0.00181 2.08069 R4 2.64452 0.00020 0.00028 0.00057 0.00085 2.64537 R5 2.07751 0.00046 0.00053 0.00138 0.00191 2.07942 R6 2.67360 0.00025 0.00029 0.00065 0.00094 2.67454 R7 2.07402 0.00049 0.00054 0.00161 0.00215 2.07618 R8 2.68521 0.00048 -0.00003 -0.00061 -0.00064 2.68457 R9 2.81871 0.00076 0.00058 0.00288 0.00345 2.82217 R10 2.65305 0.00034 0.00041 0.00039 0.00080 2.65385 R11 2.60840 0.00001 0.00004 0.00306 0.00310 2.61150 R12 2.07654 0.00035 0.00039 0.00088 0.00127 2.07782 R13 2.57723 -0.00070 -0.00038 -0.00298 -0.00336 2.57387 R14 2.31055 -0.00050 -0.00011 -0.00066 -0.00078 2.30978 R15 1.85486 0.00026 0.00009 0.00047 0.00056 1.85542 R16 2.64567 -0.00129 -0.00055 -0.00627 -0.00682 2.63885 R17 2.27966 -0.00003 0.00001 0.00108 0.00108 2.28075 R18 2.84093 0.00047 0.00032 0.00167 0.00199 2.84292 R19 2.08439 0.00047 0.00059 0.00152 0.00211 2.08650 R20 2.09388 0.00042 0.00048 0.00130 0.00178 2.09566 R21 2.08946 0.00047 0.00055 0.00157 0.00212 2.09158 A1 2.09438 0.00004 -0.00003 0.00010 0.00007 2.09445 A2 2.10049 -0.00004 0.00001 -0.00015 -0.00014 2.10035 A3 2.08829 0.00000 0.00002 0.00006 0.00008 2.08837 A4 2.08827 0.00004 0.00005 0.00042 0.00047 2.08874 A5 2.10092 0.00000 0.00004 0.00004 0.00008 2.10100 A6 2.09399 -0.00004 -0.00009 -0.00047 -0.00055 2.09344 A7 2.11908 0.00008 0.00006 -0.00001 0.00005 2.11913 A8 2.10015 -0.00002 0.00004 -0.00022 -0.00018 2.09997 A9 2.06394 -0.00006 -0.00010 0.00023 0.00013 2.06408 A10 2.06182 -0.00018 -0.00021 -0.00127 -0.00148 2.06034 A11 2.09988 -0.00056 0.00017 -0.00176 -0.00159 2.09829 A12 2.12065 0.00074 0.00004 0.00298 0.00302 2.12367 A13 2.10098 0.00013 0.00037 0.00248 0.00284 2.10382 A14 2.13654 0.00024 -0.00056 -0.00236 -0.00292 2.13362 A15 2.04421 -0.00036 0.00024 -0.00010 0.00014 2.04436 A16 2.10179 -0.00011 -0.00023 -0.00174 -0.00197 2.09982 A17 2.11986 0.00007 0.00016 0.00022 0.00037 2.12023 A18 2.06153 0.00004 0.00008 0.00152 0.00160 2.06313 A19 1.96009 -0.00015 0.00016 -0.00069 -0.00056 1.95952 A20 2.20686 0.00032 -0.00021 -0.00052 -0.00075 2.20610 A21 2.11621 -0.00017 0.00005 0.00114 0.00116 2.11736 A22 1.83053 -0.00022 -0.00066 -0.00004 -0.00070 1.82982 A23 2.07381 0.00021 0.00032 0.00065 0.00097 2.07478 A24 2.14188 0.00046 0.00064 0.00317 0.00379 2.14568 A25 1.90989 0.00008 -0.00006 0.00151 0.00144 1.91133 A26 2.23130 -0.00054 -0.00058 -0.00455 -0.00514 2.22616 A27 1.91666 -0.00009 -0.00008 -0.00114 -0.00122 1.91543 A28 1.87473 0.00012 0.00000 0.00299 0.00299 1.87772 A29 1.93999 0.00012 0.00031 0.00095 0.00126 1.94126 A30 1.91213 -0.00006 -0.00011 -0.00129 -0.00140 1.91074 A31 1.93708 0.00000 0.00003 -0.00048 -0.00046 1.93662 A32 1.88173 -0.00008 -0.00016 -0.00094 -0.00110 1.88064 D1 -0.00852 -0.00004 -0.00035 -0.00176 -0.00211 -0.01063 D2 3.13659 -0.00002 -0.00069 -0.00064 -0.00133 3.13526 D3 3.13930 -0.00003 -0.00062 -0.00249 -0.00310 3.13620 D4 0.00123 -0.00001 -0.00096 -0.00137 -0.00233 -0.00110 D5 0.00569 0.00000 0.00044 -0.00118 -0.00074 0.00494 D6 -3.13583 0.00004 0.00008 0.00061 0.00069 -3.13514 D7 3.14109 -0.00001 0.00070 -0.00046 0.00025 3.14134 D8 -0.00042 0.00003 0.00034 0.00133 0.00168 0.00125 D9 0.00247 0.00003 0.00037 0.00260 0.00297 0.00544 D10 -3.13327 0.00006 -0.00036 0.00319 0.00283 -3.13044 D11 3.14055 0.00001 0.00071 0.00149 0.00220 -3.14043 D12 0.00482 0.00004 -0.00002 0.00208 0.00206 0.00688 D13 0.00627 0.00001 -0.00045 -0.00051 -0.00096 0.00531 D14 -3.09192 0.00007 -0.00049 0.00059 0.00009 -3.09183 D15 -3.14106 -0.00001 0.00026 -0.00109 -0.00083 3.14130 D16 0.04394 0.00004 0.00022 0.00001 0.00023 0.04416 D17 -0.00910 -0.00006 0.00053 -0.00245 -0.00193 -0.01103 D18 -3.09098 -0.00008 -0.00040 -0.00294 -0.00334 -3.09432 D19 3.08854 -0.00015 0.00057 -0.00369 -0.00312 3.08542 D20 0.00666 -0.00018 -0.00036 -0.00417 -0.00453 0.00213 D21 -0.03207 0.00000 -0.00098 0.01933 0.01835 -0.01372 D22 3.10083 -0.00030 -0.00391 0.00977 0.00586 3.10669 D23 -3.12877 0.00008 -0.00102 0.02058 0.01956 -3.10921 D24 0.00413 -0.00022 -0.00395 0.01102 0.00707 0.01120 D25 0.00326 0.00005 -0.00053 0.00332 0.00279 0.00605 D26 -3.13840 0.00001 -0.00018 0.00159 0.00141 -3.13700 D27 3.08822 0.00009 0.00033 0.00369 0.00402 3.09224 D28 -0.05345 0.00005 0.00067 0.00196 0.00264 -0.05081 D29 -1.19165 -0.00034 0.00433 -0.05181 -0.04748 -1.23914 D30 2.00782 -0.00038 0.00342 -0.05236 -0.04894 1.95888 D31 -3.13950 -0.00015 -0.00225 -0.00275 -0.00501 3.13867 D32 0.01027 0.00013 0.00050 0.00625 0.00676 0.01704 D33 -0.20828 -0.00023 -0.00151 -0.00113 -0.00261 -0.21089 D34 2.94811 -0.00029 -0.00173 -0.01039 -0.01215 2.93595 D35 2.86942 0.00005 -0.00077 0.00922 0.00844 2.87786 D36 -1.33554 -0.00001 -0.00095 0.00879 0.00783 -1.32771 D37 0.71909 0.00003 -0.00097 0.00999 0.00902 0.72811 D38 -0.25641 -0.00003 -0.00103 -0.00074 -0.00176 -0.25817 D39 1.82181 -0.00008 -0.00121 -0.00117 -0.00237 1.81944 D40 -2.40674 -0.00004 -0.00122 0.00003 -0.00118 -2.40792 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.170906 0.001800 NO RMS Displacement 0.029438 0.001200 NO Predicted change in Energy=-3.374131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:16:45 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950819 -2.353368 0.141950 2 6 0 -2.784200 -1.277121 -0.210118 3 6 0 -2.260939 0.020687 -0.249166 4 6 0 -0.902340 0.277764 0.052838 5 6 0 -0.073550 -0.824641 0.393354 6 6 0 -0.599958 -2.125796 0.439303 7 6 0 -0.387146 1.679459 0.064975 8 8 0 -1.351925 2.586825 -0.252872 9 8 0 0.749870 2.031946 0.342324 10 8 0 1.250504 -0.667253 0.756523 11 6 0 2.178719 -0.300876 -0.220295 12 8 0 1.930280 -0.318786 -1.401231 13 6 0 3.473538 0.090014 0.438414 14 1 0 -2.352142 -3.377929 0.181077 15 1 0 -3.844073 -1.449506 -0.450516 16 1 0 -2.905157 0.870742 -0.512706 17 1 0 0.074818 -2.950130 0.711560 18 1 0 -0.901590 3.458241 -0.209836 19 1 0 4.281398 0.117149 -0.313732 20 1 0 3.337155 1.101888 0.871243 21 1 0 3.726271 -0.599869 1.266198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405982 0.000000 3 C 2.425960 1.399869 0.000000 4 C 2.833744 2.455242 1.415305 0.000000 5 C 2.433999 2.813635 2.431477 1.420613 0.000000 6 C 1.401797 2.431648 2.800042 2.453139 1.404358 7 C 4.326049 3.816139 2.522164 1.493426 2.544935 8 O 4.992000 4.121082 2.722386 2.372204 3.699993 9 O 5.154110 4.872860 3.668786 2.427087 2.973333 10 O 3.670035 4.193468 3.716840 2.454173 1.381948 11 C 4.625692 5.058036 4.451382 3.146799 2.392407 12 O 4.645844 4.956156 4.359910 3.239432 2.737108 13 C 5.956648 6.438085 5.775967 4.396842 3.663394 14 H 1.101052 2.180160 3.426954 3.934775 3.428749 15 H 2.179998 1.100381 2.169867 3.448278 3.914003 16 H 3.425525 2.172442 1.098665 2.163964 3.422465 17 H 2.187187 3.438377 3.899296 3.436284 2.154291 18 H 5.916033 5.095869 3.696777 3.191306 4.403699 19 H 6.719497 7.202598 6.543367 5.199164 4.511376 20 H 6.358721 6.655826 5.810591 4.395712 3.946238 21 H 6.047151 6.710023 6.207101 4.864824 3.905255 6 7 8 9 10 6 C 0.000000 7 C 3.829540 0.000000 8 O 4.822174 1.362035 0.000000 9 O 4.372443 1.222282 2.253817 0.000000 10 O 2.377433 2.944009 4.287253 2.776304 0.000000 11 C 3.389166 3.253731 4.561285 2.792885 1.396419 12 O 3.613164 3.393112 4.531465 3.155834 2.288979 13 C 4.637153 4.191738 5.476954 3.346445 2.369921 14 H 2.169024 5.426957 6.063582 6.238206 4.545103 15 H 3.431243 4.691109 4.747824 5.818369 5.293730 16 H 3.898654 2.707050 2.329159 3.929210 4.609326 17 H 1.099533 4.697295 5.798586 5.041141 2.568227 18 H 5.629728 1.871961 0.981846 2.250893 4.752374 19 H 5.424528 4.937564 6.151206 4.070448 3.308633 20 H 5.109342 3.854098 5.045408 2.799787 2.738089 21 H 4.661380 4.853707 6.184712 4.079088 2.528583 11 12 13 14 15 11 C 0.000000 12 O 1.206919 0.000000 13 C 1.504410 2.435786 0.000000 14 H 5.491635 5.495561 6.784644 0.000000 15 H 6.135664 5.960331 7.530455 2.518646 0.000000 16 H 5.225321 5.058251 6.496300 4.340318 2.503794 17 H 3.509031 3.851051 4.568192 2.520825 4.354308 18 H 4.859976 4.868762 5.559399 6.999295 5.727314 19 H 2.145865 2.626871 1.104128 7.514270 8.276256 20 H 2.121598 3.026838 1.108977 7.274145 7.734772 21 H 2.166558 3.227966 1.106815 6.770687 7.808911 16 17 18 19 20 16 H 0.000000 17 H 4.997813 0.000000 18 H 3.286513 6.547485 0.000000 19 H 7.228698 5.306104 6.167419 0.000000 20 H 6.398062 5.204535 4.968711 1.807062 0.000000 21 H 7.021611 4.377723 6.329615 1.821664 1.789798 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455556 -1.812567 -0.055773 2 6 0 3.024676 -0.553706 0.205291 3 6 0 2.216402 0.589126 0.189101 4 6 0 0.829123 0.507838 -0.079105 5 6 0 0.270761 -0.774644 -0.327323 6 6 0 1.082724 -1.920440 -0.317939 7 6 0 0.003590 1.750185 -0.152536 8 8 0 0.738852 2.873022 0.079339 9 8 0 -1.189708 1.813988 -0.409324 10 8 0 -1.061153 -0.948689 -0.652123 11 6 0 -2.028124 -0.744178 0.334350 12 8 0 -1.757431 -0.629885 1.504955 13 6 0 -3.391836 -0.703409 -0.299587 14 1 0 3.082029 -2.718006 -0.050860 15 1 0 4.100510 -0.462632 0.417717 16 1 0 2.651975 1.579279 0.381287 17 1 0 0.611296 -2.893178 -0.519207 18 1 0 0.098390 3.613277 0.002842 19 1 0 -4.168025 -0.814958 0.477707 20 1 0 -3.502322 0.283307 -0.793563 21 1 0 -3.495568 -1.483800 -1.077579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1335125 0.7417747 0.4964322 Leave Link 202 at Tue Nov 11 01:16:46 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.4907925768 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:16:46 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69796963816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:17:46 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:17:47 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.587873481822 Leave Link 401 at Tue Nov 11 01:17:51 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.269347151570 DIIS: error= 3.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.269347151570 IErMin= 1 ErrMin= 3.16D-03 ErrMax= 3.16D-03 EMaxC= 1.00D-01 BMatC= 4.88D-03 BMatP= 4.88D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.138 Goal= None Shift= 0.000 GapD= 0.138 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.37D-04 MaxDP=2.30D-02 OVMax= 2.61D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.37D-04 CP: 9.99D-01 E= -648.276171649976 Delta-E= -0.006824498406 Rises=F Damp=F DIIS: error= 6.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276171649976 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 6.72D-04 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 4.88D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 Coeff-Com: 0.235D-01 0.977D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.233D-01 0.977D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=7.30D-03 DE=-6.82D-03 OVMax= 1.08D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.57D-04 CP: 9.99D-01 9.39D-01 E= -648.275681076734 Delta-E= 0.000490573241 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276171649976 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 7.46D-04 BMatP= 1.40D-04 IDIUse=3 WtCom= 1.87D-01 WtEn= 8.13D-01 Coeff-Com: -0.374D-02 0.713D+00 0.291D+00 Coeff-En: 0.000D+00 0.797D+00 0.203D+00 Coeff: -0.699D-03 0.782D+00 0.219D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.79D-05 MaxDP=4.84D-03 DE= 4.91D-04 OVMax= 7.47D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.53D-05 CP: 9.99D-01 9.58D-01 4.25D-01 E= -648.276264059951 Delta-E= -0.000582983217 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276264059951 IErMin= 4 ErrMin= 2.13D-04 ErrMax= 2.13D-04 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: -0.650D-03 0.291D+00 0.152D-01 0.694D+00 Coeff-En: 0.000D+00 0.123D+00 0.000D+00 0.877D+00 Coeff: -0.648D-03 0.291D+00 0.152D-01 0.694D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=7.36D-04 DE=-5.83D-04 OVMax= 9.13D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 9.69D-01 3.13D-01 6.42D-01 E= -648.276278897763 Delta-E= -0.000014837811 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276278897763 IErMin= 5 ErrMin= 6.87D-05 ErrMax= 6.87D-05 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.170D+00 0.174D-02 0.452D+00 0.377D+00 Coeff: -0.122D-03 0.170D+00 0.174D-02 0.452D+00 0.377D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=2.09D-04 DE=-1.48D-05 OVMax= 3.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.276131538091 Delta-E= 0.000147359672 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276131538091 IErMin= 1 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=2.09D-04 DE= 1.47D-04 OVMax= 4.92D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -648.276130534048 Delta-E= 0.000001004043 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.276131538091 IErMin= 1 ErrMin= 2.39D-05 ErrMax= 7.16D-05 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D+00 0.282D+00 Coeff: 0.718D+00 0.282D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=2.62D-04 DE= 1.00D-06 OVMax= 4.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.87D-06 CP: 1.00D+00 8.54D-01 E= -648.276131905220 Delta-E= -0.000001371171 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.276131905220 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 7.88D-08 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-01 0.177D+00 0.742D+00 Coeff: 0.804D-01 0.177D+00 0.742D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=5.08D-05 DE=-1.37D-06 OVMax= 7.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 8.84D-01 8.43D-01 E= -648.276131951752 Delta-E= -0.000000046532 Rises=F Damp=F DIIS: error= 5.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276131951752 IErMin= 4 ErrMin= 5.63D-06 ErrMax= 5.63D-06 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 7.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-03 0.102D+00 0.519D+00 0.378D+00 Coeff: 0.812D-03 0.102D+00 0.519D+00 0.378D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=2.88D-05 DE=-4.65D-08 OVMax= 4.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.87D-07 CP: 1.00D+00 8.87D-01 8.51D-01 4.28D-01 E= -648.276131970807 Delta-E= -0.000000019055 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276131970807 IErMin= 5 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-02 0.601D-01 0.313D+00 0.262D+00 0.370D+00 Coeff: -0.411D-02 0.601D-01 0.313D+00 0.262D+00 0.370D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=6.75D-06 DE=-1.91D-08 OVMax= 1.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 8.88D-01 8.51D-01 4.52D-01 5.28D-01 E= -648.276131972210 Delta-E= -0.000000001403 Rises=F Damp=F DIIS: error= 6.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276131972210 IErMin= 6 ErrMin= 6.87D-07 ErrMax= 6.87D-07 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.272D-01 0.143D+00 0.128D+00 0.253D+00 0.452D+00 Coeff: -0.262D-02 0.272D-01 0.143D+00 0.128D+00 0.253D+00 0.452D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.89D-08 MaxDP=2.22D-06 DE=-1.40D-09 OVMax= 4.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.74D-08 CP: 1.00D+00 8.88D-01 8.50D-01 4.39D-01 5.31D-01 CP: 6.53D-01 E= -648.276131972268 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276131972268 IErMin= 7 ErrMin= 2.83D-07 ErrMax= 2.83D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.109D-01 0.580D-01 0.541D-01 0.128D+00 0.331D+00 Coeff-Com: 0.419D+00 Coeff: -0.112D-02 0.109D-01 0.580D-01 0.541D-01 0.128D+00 0.331D+00 Coeff: 0.419D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=8.40D-07 DE=-5.73D-11 OVMax= 1.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 8.88D-01 8.50D-01 4.44D-01 5.35D-01 CP: 6.27D-01 6.00D-01 E= -648.276131972324 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.276131972324 IErMin= 8 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-03 0.445D-02 0.242D-01 0.233D-01 0.593D-01 0.175D+00 Coeff-Com: 0.273D+00 0.441D+00 Coeff: -0.540D-03 0.445D-02 0.242D-01 0.233D-01 0.593D-01 0.175D+00 Coeff: 0.273D+00 0.441D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=3.44D-07 DE=-5.64D-11 OVMax= 8.33D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 7.06D-09 CP: 1.00D+00 8.88D-01 8.50D-01 4.45D-01 5.32D-01 CP: 6.43D-01 6.28D-01 6.77D-01 E= -648.276131972381 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.276131972381 IErMin= 9 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 4.00D-13 BMatP= 2.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.114D-02 0.654D-02 0.651D-02 0.186D-01 0.640D-01 Coeff-Com: 0.115D+00 0.317D+00 0.471D+00 Coeff: -0.176D-03 0.114D-02 0.654D-02 0.651D-02 0.186D-01 0.640D-01 Coeff: 0.115D+00 0.317D+00 0.471D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=1.07D-07 DE=-5.73D-11 OVMax= 2.65D-07 SCF Done: E(RB-VWN5+P8) = -648.276131972 A.U. after 14 cycles Convg = 0.3565D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417788628030D+02 PE=-3.074369959473D+03 EE= 1.003824172121D+03 Leave Link 502 at Tue Nov 11 01:20:35 2003, MaxMem= 12582912 cpu: 163.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:20:36 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:20:36 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:21:06 2003, MaxMem= 12582912 cpu: 29.6 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.14537381D-01 5.10547950D-03-4.85811713D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019109 0.000067346 0.000024468 2 6 0.000008209 -0.000030420 0.000067325 3 6 -0.000160971 0.000028567 -0.000003254 4 6 -0.000336712 -0.000097454 -0.000292310 5 6 0.000807984 -0.000529508 -0.000034523 6 6 -0.000373536 0.000170514 -0.000205711 7 6 0.000372182 -0.000600663 0.001219683 8 8 -0.000300782 0.000315433 -0.000518970 9 8 0.000311347 -0.000162708 -0.000695581 10 8 -0.000233564 0.000232533 -0.000295433 11 6 -0.000265178 0.000607782 0.000357243 12 8 -0.000440688 0.000156476 0.000298597 13 6 0.000614895 -0.000180494 0.000023577 14 1 0.000041310 0.000169746 -0.000052276 15 1 0.000196198 0.000007823 0.000063881 16 1 0.000173194 -0.000205777 0.000090884 17 1 -0.000040740 0.000160116 -0.000037843 18 1 0.000028541 0.000047935 0.000023379 19 1 -0.000132640 -0.000110524 0.000151185 20 1 -0.000232626 -0.000198312 -0.000092041 21 1 -0.000017315 0.000151592 -0.000092279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219683 RMS 0.000316290 Leave Link 716 at Tue Nov 11 01:21:06 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001015111 RMS 0.000336023 Search for a local minimum. Step number 11 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 Trust test=-1.28D+00 RLast= 7.91D-02 DXMaxT set to 1.44D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.73331. Iteration 1 RMS(Cart)= 0.02159490 RMS(Int)= 0.00028900 Iteration 2 RMS(Cart)= 0.00035354 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65692 -0.00020 -0.00080 0.00000 -0.00080 2.65612 R2 2.64901 -0.00013 -0.00082 0.00000 -0.00082 2.64819 R3 2.08069 -0.00017 -0.00133 0.00000 -0.00133 2.07936 R4 2.64537 -0.00018 -0.00062 0.00000 -0.00062 2.64474 R5 2.07942 -0.00020 -0.00140 0.00000 -0.00140 2.07802 R6 2.67454 -0.00015 -0.00069 0.00000 -0.00069 2.67385 R7 2.07618 -0.00028 -0.00158 0.00000 -0.00158 2.07460 R8 2.68457 -0.00050 0.00047 0.00000 0.00047 2.68504 R9 2.82217 -0.00024 -0.00253 0.00000 -0.00253 2.81963 R10 2.65385 -0.00026 -0.00059 0.00000 -0.00059 2.65327 R11 2.61150 -0.00050 -0.00227 0.00000 -0.00227 2.60923 R12 2.07782 -0.00015 -0.00093 0.00000 -0.00093 2.07688 R13 2.57387 0.00056 0.00246 0.00000 0.00246 2.57634 R14 2.30978 0.00008 0.00057 0.00000 0.00057 2.31035 R15 1.85542 0.00005 -0.00041 0.00000 -0.00041 1.85501 R16 2.63885 -0.00068 0.00500 0.00000 0.00500 2.64385 R17 2.28075 -0.00021 -0.00079 0.00000 -0.00079 2.27995 R18 2.84292 0.00012 -0.00146 0.00000 -0.00146 2.84146 R19 2.08650 -0.00021 -0.00155 0.00000 -0.00155 2.08495 R20 2.09566 -0.00018 -0.00131 0.00000 -0.00131 2.09436 R21 2.09158 -0.00017 -0.00156 0.00000 -0.00156 2.09002 A1 2.09445 0.00004 -0.00005 0.00000 -0.00005 2.09440 A2 2.10035 -0.00005 0.00011 0.00000 0.00011 2.10046 A3 2.08837 0.00001 -0.00006 0.00000 -0.00006 2.08831 A4 2.08874 -0.00003 -0.00034 0.00000 -0.00034 2.08839 A5 2.10100 -0.00002 -0.00006 0.00000 -0.00006 2.10094 A6 2.09344 0.00005 0.00040 0.00000 0.00040 2.09385 A7 2.11913 -0.00017 -0.00004 0.00000 -0.00004 2.11909 A8 2.09997 0.00010 0.00013 0.00000 0.00013 2.10010 A9 2.06408 0.00007 -0.00010 0.00000 -0.00010 2.06398 A10 2.06034 0.00026 0.00108 0.00000 0.00108 2.06142 A11 2.09829 0.00076 0.00117 0.00000 0.00117 2.09946 A12 2.12367 -0.00102 -0.00222 0.00000 -0.00222 2.12145 A13 2.10382 -0.00011 -0.00209 0.00000 -0.00209 2.10174 A14 2.13362 -0.00084 0.00214 0.00000 0.00214 2.13576 A15 2.04436 0.00095 -0.00011 0.00000 -0.00011 2.04425 A16 2.09982 0.00001 0.00145 0.00000 0.00145 2.10127 A17 2.12023 0.00007 -0.00027 0.00000 -0.00027 2.11996 A18 2.06313 -0.00008 -0.00117 0.00000 -0.00117 2.06196 A19 1.95952 0.00015 0.00041 0.00000 0.00042 1.95994 A20 2.20610 -0.00022 0.00055 0.00000 0.00056 2.20666 A21 2.11736 0.00008 -0.00085 0.00000 -0.00084 2.11652 A22 1.82982 -0.00001 0.00051 0.00000 0.00051 1.83034 A23 2.07478 -0.00053 -0.00071 0.00000 -0.00071 2.07407 A24 2.14568 -0.00060 -0.00278 0.00000 -0.00278 2.14290 A25 1.91133 0.00025 -0.00106 0.00000 -0.00105 1.91028 A26 2.22616 0.00035 0.00377 0.00000 0.00377 2.22993 A27 1.91543 0.00007 0.00090 0.00000 0.00090 1.91633 A28 1.87772 -0.00040 -0.00219 0.00000 -0.00219 1.87553 A29 1.94126 0.00011 -0.00093 0.00000 -0.00093 1.94033 A30 1.91074 0.00019 0.00102 0.00000 0.00102 1.91176 A31 1.93662 -0.00004 0.00034 0.00000 0.00034 1.93696 A32 1.88064 0.00006 0.00080 0.00000 0.00080 1.88144 D1 -0.01063 0.00009 0.00155 0.00000 0.00155 -0.00909 D2 3.13526 0.00002 0.00098 0.00000 0.00098 3.13624 D3 3.13620 0.00006 0.00228 0.00000 0.00228 3.13847 D4 -0.00110 -0.00002 0.00171 0.00000 0.00171 0.00061 D5 0.00494 0.00001 0.00054 0.00000 0.00054 0.00549 D6 -3.13514 -0.00011 -0.00050 0.00000 -0.00050 -3.13565 D7 3.14134 0.00004 -0.00018 0.00000 -0.00018 3.14116 D8 0.00125 -0.00007 -0.00123 0.00000 -0.00123 0.00002 D9 0.00544 -0.00004 -0.00218 0.00000 -0.00218 0.00326 D10 -3.13044 -0.00013 -0.00207 0.00000 -0.00207 -3.13251 D11 -3.14043 0.00003 -0.00161 0.00000 -0.00161 3.14114 D12 0.00688 -0.00005 -0.00151 0.00000 -0.00151 0.00537 D13 0.00531 -0.00010 0.00071 0.00000 0.00071 0.00602 D14 -3.09183 -0.00027 -0.00007 0.00000 -0.00006 -3.09189 D15 3.14130 -0.00002 0.00061 0.00000 0.00061 -3.14128 D16 0.04416 -0.00019 -0.00017 0.00000 -0.00017 0.04400 D17 -0.01103 0.00020 0.00141 0.00000 0.00141 -0.00962 D18 -3.09432 0.00023 0.00245 0.00000 0.00245 -3.09187 D19 3.08542 0.00042 0.00229 0.00000 0.00229 3.08771 D20 0.00213 0.00045 0.00332 0.00000 0.00332 0.00545 D21 -0.01372 -0.00019 -0.01346 0.00000 -0.01346 -0.02718 D22 3.10669 0.00063 -0.00430 0.00000 -0.00430 3.10239 D23 -3.10921 -0.00040 -0.01434 0.00000 -0.01434 -3.12355 D24 0.01120 0.00042 -0.00519 0.00000 -0.00519 0.00602 D25 0.00605 -0.00016 -0.00204 0.00000 -0.00204 0.00401 D26 -3.13700 -0.00005 -0.00103 0.00000 -0.00103 -3.13803 D27 3.09224 -0.00024 -0.00295 0.00000 -0.00295 3.08929 D28 -0.05081 -0.00013 -0.00194 0.00000 -0.00194 -0.05274 D29 -1.23914 0.00092 0.03482 0.00000 0.03482 -1.20432 D30 1.95888 0.00098 0.03589 0.00000 0.03589 1.99477 D31 3.13867 0.00037 0.00367 0.00000 0.00368 -3.14084 D32 0.01704 -0.00039 -0.00496 0.00000 -0.00496 0.01207 D33 -0.21089 0.00051 0.00191 0.00000 0.00191 -0.20898 D34 2.93595 0.00052 0.00891 0.00000 0.00891 2.94487 D35 2.87786 -0.00001 -0.00619 0.00000 -0.00619 2.87167 D36 -1.32771 0.00002 -0.00574 0.00000 -0.00574 -1.33345 D37 0.72811 -0.00009 -0.00661 0.00000 -0.00661 0.72150 D38 -0.25817 0.00000 0.00129 0.00000 0.00129 -0.25688 D39 1.81944 0.00003 0.00174 0.00000 0.00174 1.82118 D40 -2.40792 -0.00008 0.00087 0.00000 0.00087 -2.40706 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.125374 0.001800 NO RMS Displacement 0.021589 0.001200 NO Predicted change in Energy=-4.068825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:21:06 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954888 -2.355688 0.147404 2 6 0 -2.787269 -1.278302 -0.201846 3 6 0 -2.260750 0.017677 -0.245712 4 6 0 -0.900805 0.271662 0.051100 5 6 0 -0.072367 -0.831561 0.390861 6 6 0 -0.602752 -2.130692 0.438813 7 6 0 -0.380594 1.670106 0.058532 8 8 0 -1.339236 2.580366 -0.274823 9 8 0 0.757678 2.019883 0.335486 10 8 0 1.251538 -0.678327 0.751764 11 6 0 2.173166 -0.272970 -0.219665 12 8 0 1.913919 -0.252441 -1.397802 13 6 0 3.472318 0.091536 0.443860 14 1 0 -2.357629 -3.378866 0.188302 15 1 0 -3.847991 -1.448499 -0.436605 16 1 0 -2.902954 0.868307 -0.508828 17 1 0 0.070863 -2.955948 0.709151 18 1 0 -0.885134 3.449816 -0.236881 19 1 0 4.275826 0.142445 -0.310510 20 1 0 3.339044 1.087611 0.911162 21 1 0 3.726729 -0.626676 1.245524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405559 0.000000 3 C 2.425067 1.399539 0.000000 4 C 2.832548 2.454611 1.414940 0.000000 5 C 2.434362 2.814529 2.432169 1.420861 0.000000 6 C 1.401361 2.430870 2.798753 2.451624 1.404048 7 C 4.323577 3.814838 2.521522 1.492086 2.542397 8 O 4.992187 4.122068 2.723492 2.372459 3.699910 9 O 5.151602 4.871693 3.668450 2.426462 2.970315 10 O 3.668781 4.193007 3.716927 2.454789 1.380745 11 C 4.638241 5.061317 4.443508 3.133566 2.393154 12 O 4.666795 4.958212 4.339139 3.208842 2.734964 13 C 5.960818 6.440173 5.774862 4.394418 3.663292 14 H 1.100349 2.179261 3.425531 3.932877 3.428151 15 H 2.178967 1.099641 2.169205 3.447132 3.914160 16 H 3.423976 2.171532 1.097829 2.162893 3.422165 17 H 2.186215 3.437053 3.897516 3.434332 2.152869 18 H 5.915735 5.096513 3.697563 3.191214 4.402822 19 H 6.728458 7.205390 6.538087 5.190854 4.510808 20 H 6.361238 6.660935 5.817285 4.402477 3.948628 21 H 6.039546 6.704601 6.203940 4.862893 3.899431 6 7 8 9 10 6 C 0.000000 7 C 3.826230 0.000000 8 O 4.821385 1.363339 0.000000 9 O 4.369064 1.222583 2.254698 0.000000 10 O 2.376067 2.942714 4.287781 2.774441 0.000000 11 C 3.404475 3.220967 4.525653 2.751177 1.399067 12 O 3.637942 3.328946 4.457453 3.082959 2.289272 13 C 4.641608 4.181542 5.464598 3.331597 2.370519 14 H 2.168015 5.423802 6.063338 6.234845 4.542740 15 H 3.429769 4.689744 4.748872 5.817042 5.292502 16 H 3.896530 2.706858 2.330477 3.929277 4.608793 17 H 1.099039 4.693346 5.797185 5.036887 2.565807 18 H 5.628355 1.873285 0.981627 2.251921 4.752300 19 H 5.434074 4.914487 6.121572 4.039734 3.308838 20 H 5.110612 3.860309 5.051849 2.804280 2.738910 21 H 4.653736 4.853273 6.185513 4.080160 2.524487 11 12 13 14 15 11 C 0.000000 12 O 1.206499 0.000000 13 C 1.503637 2.436935 0.000000 14 H 5.508279 5.525974 6.789498 0.000000 15 H 6.138670 5.962723 7.532188 2.517539 0.000000 16 H 5.210866 5.024800 6.492695 4.338416 2.503178 17 H 3.532810 3.891665 4.574651 2.519468 4.352307 18 H 4.817949 4.784260 5.543361 6.998566 5.728168 19 H 2.145227 2.629971 1.103309 7.526697 8.279094 20 H 2.118778 3.026225 1.108286 7.274891 7.739626 21 H 2.164588 3.226997 1.105992 6.761042 7.802649 16 17 18 19 20 16 H 0.000000 17 H 4.995197 0.000000 18 H 3.287817 6.545436 0.000000 19 H 7.218109 5.321791 6.130223 0.000000 20 H 6.405234 5.203094 4.974103 1.806483 0.000000 21 H 7.018934 4.367901 6.331240 1.820521 1.789100 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484145 -1.784834 -0.043709 2 6 0 3.035346 -0.515282 0.201263 3 6 0 2.209511 0.614395 0.178162 4 6 0 0.823000 0.509143 -0.083690 5 6 0 0.282120 -0.783749 -0.317622 6 6 0 1.112389 -1.915844 -0.298530 7 6 0 -0.022754 1.735685 -0.165022 8 8 0 0.691323 2.872920 0.070530 9 8 0 -1.217311 1.778208 -0.421799 10 8 0 -1.046156 -0.982495 -0.637998 11 6 0 -2.019063 -0.741462 0.338087 12 8 0 -1.748969 -0.571750 1.501654 13 6 0 -3.380990 -0.752201 -0.299067 14 1 0 3.123465 -2.680313 -0.031232 15 1 0 4.110045 -0.405951 0.406879 16 1 0 2.629916 1.612186 0.359547 17 1 0 0.655192 -2.897220 -0.487632 18 1 0 0.038129 3.601415 -0.008354 19 1 0 -4.157260 -0.841559 0.479850 20 1 0 -3.504238 0.209157 -0.836562 21 1 0 -3.468569 -1.567887 -1.040824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1433272 0.7418428 0.4977622 Leave Link 202 at Tue Nov 11 01:21:07 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.4250204871 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:21:07 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69673587032 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:22:08 2003, MaxMem= 12582912 cpu: 60.4 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:22:08 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585262433453 Leave Link 401 at Tue Nov 11 01:22:12 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.272574236141 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.272574236141 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 2.62D-03 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.93D-04 MaxDP=1.68D-02 OVMax= 1.90D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.93D-04 CP: 1.00D+00 E= -648.276251431260 Delta-E= -0.003677195119 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276251431260 IErMin= 2 ErrMin= 4.92D-04 ErrMax= 4.92D-04 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: 0.198D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.197D-01 0.980D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=5.23D-03 DE=-3.68D-03 OVMax= 7.49D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 9.41D-01 E= -648.276023888970 Delta-E= 0.000227542290 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276251431260 IErMin= 2 ErrMin= 4.92D-04 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 3.50D-04 BMatP= 6.84D-05 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: -0.365D-02 0.710D+00 0.294D+00 Coeff-En: 0.000D+00 0.795D+00 0.205D+00 Coeff: -0.768D-03 0.777D+00 0.224D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.02D-05 MaxDP=3.66D-03 DE= 2.28D-04 OVMax= 5.46D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 9.58D-01 4.16D-01 E= -648.276297878729 Delta-E= -0.000273989758 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276297878729 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 8.39D-06 BMatP= 6.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.733D-03 0.301D+00 0.430D-01 0.657D+00 Coeff-En: 0.000D+00 0.672D-01 0.000D+00 0.933D+00 Coeff: -0.732D-03 0.301D+00 0.429D-01 0.657D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=5.26D-04 DE=-2.74D-04 OVMax= 8.92D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 9.65D-06 CP: 1.00D+00 9.69D-01 3.18D-01 5.88D-01 E= -648.276303044081 Delta-E= -0.000005165353 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276303044081 IErMin= 5 ErrMin= 6.34D-05 ErrMax= 6.34D-05 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 8.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.181D+00 0.173D-01 0.461D+00 0.341D+00 Coeff: -0.125D-03 0.181D+00 0.173D-01 0.461D+00 0.341D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=2.46D-04 DE=-5.17D-06 OVMax= 3.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.276183633592 Delta-E= 0.000119410489 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276183633592 IErMin= 1 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=2.46D-04 DE= 1.19D-04 OVMax= 3.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 E= -648.276183288550 Delta-E= 0.000000345042 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.276183633592 IErMin= 1 ErrMin= 2.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D+00 0.316D+00 Coeff: 0.684D+00 0.316D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=1.99D-04 DE= 3.45D-07 OVMax= 3.20D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.68D-06 CP: 1.00D+00 9.13D-01 E= -648.276183898333 Delta-E= -0.000000609783 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.276183898333 IErMin= 3 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-01 0.244D+00 0.679D+00 Coeff: 0.773D-01 0.244D+00 0.679D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=5.97D-05 DE=-6.10D-07 OVMax= 8.99D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 9.36D-01 7.80D-01 E= -648.276183957516 Delta-E= -0.000000059183 Rises=F Damp=F DIIS: error= 5.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276183957516 IErMin= 4 ErrMin= 5.76D-06 ErrMax= 5.76D-06 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 8.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02 0.141D+00 0.470D+00 0.387D+00 Coeff: 0.142D-02 0.141D+00 0.470D+00 0.387D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=2.59D-05 DE=-5.92D-08 OVMax= 3.47D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 1.00D+00 9.42D-01 7.70D-01 4.70D-01 E= -648.276183972133 Delta-E= -0.000000014617 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276183972133 IErMin= 5 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-02 0.840D-01 0.294D+00 0.282D+00 0.345D+00 Coeff: -0.456D-02 0.840D-01 0.294D+00 0.282D+00 0.345D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=8.45D-06 DE=-1.46D-08 OVMax= 1.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 9.42D-01 7.80D-01 4.84D-01 4.29D-01 E= -648.276183974008 Delta-E= -0.000000001875 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276183974008 IErMin= 6 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 9.10D-11 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.363D-01 0.130D+00 0.130D+00 0.218D+00 0.488D+00 Coeff: -0.259D-02 0.363D-01 0.130D+00 0.130D+00 0.218D+00 0.488D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=2.54D-06 DE=-1.87D-09 OVMax= 3.96D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 9.42D-01 7.82D-01 4.74D-01 4.60D-01 CP: 7.41D-01 E= -648.276183974095 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276183974095 IErMin= 7 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 9.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.163D-01 0.587D-01 0.601D-01 0.119D+00 0.369D+00 Coeff-Com: 0.378D+00 Coeff: -0.133D-02 0.163D-01 0.587D-01 0.601D-01 0.119D+00 0.369D+00 Coeff: 0.378D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=8.75D-07 DE=-8.69D-11 OVMax= 1.56D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 9.42D-01 7.81D-01 4.77D-01 4.68D-01 CP: 7.10D-01 5.29D-01 E= -648.276183974158 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 7.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.276183974158 IErMin= 8 ErrMin= 7.69D-08 ErrMax= 7.69D-08 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-03 0.525D-02 0.189D-01 0.196D-01 0.441D-01 0.164D+00 Coeff-Com: 0.249D+00 0.499D+00 Coeff: -0.463D-03 0.525D-02 0.189D-01 0.196D-01 0.441D-01 0.164D+00 Coeff: 0.249D+00 0.499D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=1.81D-07 DE=-6.23D-11 OVMax= 6.68D-07 SCF Done: E(RB-VWN5+P8) = -648.276183974 A.U. after 13 cycles Convg = 0.8730D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417890712181D+02 PE=-3.076260340700D+03 EE= 1.004770065020D+03 Leave Link 502 at Tue Nov 11 01:24:43 2003, MaxMem= 12582912 cpu: 150.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:24:44 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:24:45 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:25:14 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 4.96809728D-01-1.49200448D-02-4.81698135D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071068 0.000219146 -0.000015415 2 6 0.000150759 0.000029590 0.000035227 3 6 0.000023896 -0.000107194 0.000081665 4 6 0.000048472 -0.000235816 0.000006120 5 6 0.000122388 -0.000047130 0.000062894 6 6 -0.000021313 -0.000093616 -0.000016963 7 6 0.000233794 0.000747869 -0.000031939 8 8 0.000070579 -0.000421152 0.000007811 9 8 -0.000343394 0.000001387 -0.000063879 10 8 0.000642845 0.000293136 -0.000834348 11 6 -0.001314335 -0.000585980 0.000672719 12 8 0.000178218 0.000140084 0.000038933 13 6 0.000090471 0.000027474 -0.000078008 14 1 -0.000130254 -0.000248745 0.000018521 15 1 -0.000264781 -0.000038796 -0.000084820 16 1 -0.000159670 0.000234298 -0.000025717 17 1 0.000156681 -0.000148502 0.000041590 18 1 0.000168386 0.000140786 0.000054907 19 1 0.000195734 0.000004894 -0.000221777 20 1 -0.000025071 0.000227735 0.000101928 21 1 0.000105528 -0.000139471 0.000250551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314335 RMS 0.000294767 Leave Link 716 at Tue Nov 11 01:25:14 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001150023 RMS 0.000179972 Search for a local minimum. Step number 12 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 12 Eigenvalues --- 0.00235 0.00789 0.01323 0.01736 0.01960 Eigenvalues --- 0.02066 0.02088 0.02120 0.02134 0.02144 Eigenvalues --- 0.02161 0.02167 0.02238 0.03964 0.04735 Eigenvalues --- 0.07291 0.07387 0.07710 0.14781 0.15912 Eigenvalues --- 0.15991 0.16000 0.16001 0.16001 0.16043 Eigenvalues --- 0.16565 0.20243 0.21998 0.22555 0.24248 Eigenvalues --- 0.24690 0.24929 0.25049 0.25406 0.26135 Eigenvalues --- 0.31598 0.32749 0.33456 0.34004 0.34191 Eigenvalues --- 0.34602 0.34928 0.34945 0.35017 0.35875 Eigenvalues --- 0.38060 0.41498 0.43199 0.45198 0.45717 Eigenvalues --- 0.46274 0.46541 0.49292 0.51384 0.52868 Eigenvalues --- 0.93586 0.956581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.52410615D-05. Quartic linear search produced a step of 1.09543. Iteration 1 RMS(Cart)= 0.03278396 RMS(Int)= 0.00069624 Iteration 2 RMS(Cart)= 0.00094451 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65612 0.00013 0.00032 -0.00010 0.00022 2.65634 R2 2.64819 0.00014 0.00033 0.00033 0.00066 2.64885 R3 2.07936 0.00028 0.00053 0.00019 0.00072 2.08008 R4 2.64474 0.00010 0.00025 0.00015 0.00040 2.64514 R5 2.07802 0.00028 0.00056 0.00018 0.00074 2.07876 R6 2.67385 0.00014 0.00027 -0.00029 -0.00001 2.67384 R7 2.07460 0.00028 0.00063 0.00014 0.00077 2.07536 R8 2.68504 0.00019 -0.00019 -0.00105 -0.00123 2.68381 R9 2.81963 0.00048 0.00101 0.00104 0.00205 2.82168 R10 2.65327 0.00018 0.00023 -0.00056 -0.00033 2.65294 R11 2.60923 -0.00013 0.00091 0.00080 0.00170 2.61093 R12 2.07688 0.00022 0.00037 0.00009 0.00046 2.07734 R13 2.57634 -0.00036 -0.00098 0.00003 -0.00095 2.57539 R14 2.31035 -0.00034 -0.00023 -0.00055 -0.00078 2.30957 R15 1.85501 0.00020 0.00016 0.00031 0.00047 1.85548 R16 2.64385 -0.00115 -0.00199 -0.00384 -0.00583 2.63802 R17 2.27995 -0.00008 0.00032 0.00026 0.00058 2.28053 R18 2.84146 0.00038 0.00058 0.00125 0.00184 2.84330 R19 2.08495 0.00029 0.00062 0.00008 0.00070 2.08565 R20 2.09436 0.00026 0.00052 0.00011 0.00063 2.09499 R21 2.09002 0.00030 0.00062 0.00042 0.00104 2.09107 A1 2.09440 0.00004 0.00002 0.00051 0.00052 2.09493 A2 2.10046 -0.00004 -0.00004 -0.00048 -0.00052 2.09993 A3 2.08831 0.00000 0.00002 -0.00002 0.00001 2.08832 A4 2.08839 0.00002 0.00014 0.00031 0.00044 2.08883 A5 2.10094 -0.00001 0.00002 -0.00033 -0.00031 2.10063 A6 2.09385 -0.00001 -0.00016 0.00003 -0.00013 2.09372 A7 2.11909 0.00001 0.00001 -0.00114 -0.00113 2.11796 A8 2.10010 0.00001 -0.00005 0.00055 0.00049 2.10059 A9 2.06398 -0.00002 0.00004 0.00061 0.00064 2.06462 A10 2.06142 -0.00005 -0.00043 0.00083 0.00039 2.06181 A11 2.09946 -0.00017 -0.00046 0.00166 0.00117 2.10063 A12 2.12145 0.00022 0.00088 -0.00205 -0.00119 2.12027 A13 2.10174 0.00007 0.00083 0.00068 0.00151 2.10324 A14 2.13576 -0.00009 -0.00085 -0.00639 -0.00724 2.12852 A15 2.04425 0.00002 0.00004 0.00563 0.00567 2.04992 A16 2.10127 -0.00009 -0.00058 -0.00113 -0.00170 2.09956 A17 2.11996 0.00008 0.00011 0.00001 0.00012 2.12008 A18 2.06196 0.00002 0.00047 0.00111 0.00158 2.06354 A19 1.95994 -0.00005 -0.00016 -0.00056 -0.00072 1.95922 A20 2.20666 0.00014 -0.00022 -0.00028 -0.00050 2.20616 A21 2.11652 -0.00009 0.00034 0.00092 0.00126 2.11778 A22 1.83034 -0.00017 -0.00021 -0.00002 -0.00023 1.83011 A23 2.07407 -0.00001 0.00028 -0.00317 -0.00288 2.07118 A24 2.14290 0.00017 0.00111 -0.00022 0.00088 2.14378 A25 1.91028 0.00013 0.00042 0.00106 0.00148 1.91176 A26 2.22993 -0.00030 -0.00150 -0.00080 -0.00231 2.22763 A27 1.91633 -0.00005 -0.00036 -0.00015 -0.00051 1.91582 A28 1.87553 -0.00002 0.00087 0.00020 0.00107 1.87660 A29 1.94033 0.00012 0.00037 0.00035 0.00072 1.94105 A30 1.91176 0.00001 -0.00041 0.00082 0.00041 1.91217 A31 1.93696 -0.00001 -0.00013 -0.00045 -0.00059 1.93637 A32 1.88144 -0.00005 -0.00032 -0.00073 -0.00105 1.88039 D1 -0.00909 0.00000 -0.00062 0.00220 0.00158 -0.00750 D2 3.13624 -0.00001 -0.00039 0.00096 0.00057 3.13681 D3 3.13847 -0.00001 -0.00091 0.00058 -0.00033 3.13815 D4 0.00061 -0.00001 -0.00068 -0.00066 -0.00134 -0.00073 D5 0.00549 0.00000 -0.00022 -0.00173 -0.00195 0.00354 D6 -3.13565 0.00000 0.00020 -0.00379 -0.00359 -3.13924 D7 3.14116 0.00001 0.00007 -0.00013 -0.00005 3.14110 D8 0.00002 0.00000 0.00049 -0.00219 -0.00170 -0.00168 D9 0.00326 0.00001 0.00087 0.00176 0.00263 0.00589 D10 -3.13251 0.00000 0.00083 -0.00150 -0.00068 -3.13319 D11 3.14114 0.00002 0.00064 0.00300 0.00364 -3.13841 D12 0.00537 0.00001 0.00060 -0.00027 0.00033 0.00570 D13 0.00602 -0.00002 -0.00028 -0.00602 -0.00630 -0.00029 D14 -3.09189 -0.00003 0.00003 -0.01726 -0.01724 -3.10913 D15 -3.14128 -0.00002 -0.00024 -0.00282 -0.00306 3.13884 D16 0.04400 -0.00003 0.00007 -0.01406 -0.01400 0.03000 D17 -0.00962 0.00002 -0.00056 0.00644 0.00588 -0.00374 D18 -3.09187 0.00001 -0.00098 0.00782 0.00685 -3.08503 D19 3.08771 0.00003 -0.00091 0.01793 0.01701 3.10472 D20 0.00545 0.00002 -0.00132 0.01931 0.01798 0.02343 D21 -0.02718 -0.00004 0.00536 0.05254 0.05790 0.03072 D22 3.10239 -0.00003 0.00171 0.06039 0.06210 -3.11869 D23 -3.12355 -0.00005 0.00571 0.04083 0.04655 -3.07701 D24 0.00602 -0.00003 0.00207 0.04868 0.05075 0.05677 D25 0.00401 -0.00001 0.00081 -0.00268 -0.00187 0.00214 D26 -3.13803 -0.00001 0.00041 -0.00069 -0.00027 -3.13830 D27 3.08929 -0.00001 0.00118 -0.00439 -0.00321 3.08608 D28 -0.05274 0.00000 0.00077 -0.00239 -0.00162 -0.05436 D29 -1.20432 0.00005 -0.01387 -0.05260 -0.06647 -1.27079 D30 1.99477 0.00004 -0.01430 -0.05112 -0.06542 1.92935 D31 -3.14084 0.00000 -0.00146 0.00861 0.00714 -3.13369 D32 0.01207 -0.00002 0.00197 0.00122 0.00320 0.01527 D33 -0.20898 0.00000 -0.00077 0.01455 0.01379 -0.19519 D34 2.94487 -0.00005 -0.00354 0.01146 0.00791 2.95278 D35 2.87167 0.00004 0.00247 0.01294 0.01540 2.88708 D36 -1.33345 0.00000 0.00229 0.01395 0.01624 -1.31721 D37 0.72150 0.00000 0.00264 0.01338 0.01602 0.73752 D38 -0.25688 -0.00002 -0.00052 0.00964 0.00913 -0.24775 D39 1.82118 -0.00006 -0.00069 0.01066 0.00997 1.83115 D40 -2.40706 -0.00006 -0.00035 0.01009 0.00974 -2.39731 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.167220 0.001800 NO RMS Displacement 0.032869 0.001200 NO Predicted change in Energy=-3.827981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:25:15 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944905 -2.352491 0.134346 2 6 0 -2.783262 -1.278258 -0.210764 3 6 0 -2.265846 0.021931 -0.243739 4 6 0 -0.907932 0.281693 0.057303 5 6 0 -0.075201 -0.817468 0.397008 6 6 0 -0.595495 -2.120824 0.434708 7 6 0 -0.389108 1.681827 0.055748 8 8 0 -1.364331 2.593336 -0.218868 9 8 0 0.761744 2.029133 0.276243 10 8 0 1.244667 -0.647538 0.768518 11 6 0 2.177584 -0.304911 -0.211806 12 8 0 1.929378 -0.340930 -1.392262 13 6 0 3.475077 0.084895 0.442725 14 1 0 -2.341589 -3.378746 0.166718 15 1 0 -3.841980 -1.454489 -0.451855 16 1 0 -2.912809 0.870288 -0.504215 17 1 0 0.081655 -2.943424 0.705305 18 1 0 -0.908781 3.462928 -0.199735 19 1 0 4.282306 0.102280 -0.309725 20 1 0 3.342470 1.099947 0.868310 21 1 0 3.725069 -0.599741 1.275322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405674 0.000000 3 C 2.425660 1.399749 0.000000 4 C 2.831991 2.454012 1.414933 0.000000 5 C 2.433327 2.813416 2.431887 1.420210 0.000000 6 C 1.401710 2.431640 2.800314 2.451967 1.403876 7 C 4.324627 3.816426 2.523310 1.493169 2.541942 8 O 4.992297 4.123430 2.724972 2.372396 3.697937 9 O 5.152156 4.872687 3.669543 2.426787 2.969545 10 O 3.671840 4.192972 3.714371 2.450098 1.381646 11 C 4.615985 5.055432 4.455549 3.152290 2.389227 12 O 4.624606 4.948081 4.364709 3.246418 2.728904 13 C 5.950811 6.438326 5.782161 4.404321 3.663444 14 H 1.100730 2.179361 3.426195 3.932705 3.427784 15 H 2.179205 1.100030 2.169637 3.447058 3.913437 16 H 3.425041 2.172360 1.098235 2.163626 3.422388 17 H 2.186810 3.437980 3.899329 3.435195 2.153913 18 H 5.916439 5.098298 3.699192 3.191602 4.401448 19 H 6.708297 7.199857 6.548978 5.206291 4.509243 20 H 6.357229 6.659193 5.818245 4.403769 3.947034 21 H 6.043390 6.710232 6.211690 4.870852 3.906519 6 7 8 9 10 6 C 0.000000 7 C 3.827057 0.000000 8 O 4.820952 1.362835 0.000000 9 O 4.369137 1.222170 2.254695 0.000000 10 O 2.380798 2.933122 4.276104 2.764077 0.000000 11 C 3.377202 3.256781 4.576575 2.773185 1.395981 12 O 3.588988 3.400538 4.564569 3.124816 2.287315 13 C 4.629776 4.199032 5.490887 3.342148 2.370090 14 H 2.168647 5.425302 6.063784 6.236011 4.547846 15 H 3.430693 4.692170 4.751622 5.818936 5.292869 16 H 3.898496 2.709468 2.334117 3.931205 4.605242 17 H 1.099284 4.694303 5.796609 5.037156 2.574429 18 H 5.628406 1.872872 0.981877 2.252326 4.740336 19 H 5.411961 4.944760 6.172368 4.055920 3.309394 20 H 5.105776 3.863097 5.056296 2.806078 2.732112 21 H 4.656996 4.859976 6.191150 4.085393 2.532100 11 12 13 14 15 11 C 0.000000 12 O 1.206806 0.000000 13 C 1.504609 2.436737 0.000000 14 H 5.478565 5.468081 6.775441 0.000000 15 H 6.133050 5.952559 7.530557 2.517254 0.000000 16 H 5.232465 5.069759 6.505276 4.339440 2.504134 17 H 3.492243 3.819273 4.555763 2.520257 4.353258 18 H 4.870565 4.893526 5.571540 6.999695 5.731336 19 H 2.145984 2.627659 1.103677 7.498035 8.273316 20 H 2.120669 3.030370 1.108620 7.270451 7.738494 21 H 2.166376 3.226065 1.106544 6.764335 7.808583 16 17 18 19 20 16 H 0.000000 17 H 4.997414 0.000000 18 H 3.290990 6.545334 0.000000 19 H 7.238601 5.286972 6.184937 0.000000 20 H 6.408204 5.196954 4.979712 1.807319 0.000000 21 H 7.027742 4.369467 6.336690 1.820912 1.789128 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439088 -1.827036 -0.048906 2 6 0 3.020241 -0.572920 0.206774 3 6 0 2.223414 0.577682 0.184851 4 6 0 0.835947 0.507256 -0.083495 5 6 0 0.266015 -0.769508 -0.332583 6 6 0 1.066262 -1.922840 -0.315297 7 6 0 0.014529 1.752795 -0.142299 8 8 0 0.764256 2.874951 0.047428 9 8 0 -1.189359 1.818926 -0.342254 10 8 0 -1.065580 -0.923152 -0.667536 11 6 0 -2.031141 -0.738158 0.323540 12 8 0 -1.756681 -0.644254 1.494964 13 6 0 -3.396486 -0.690514 -0.306865 14 1 0 3.056488 -2.738241 -0.037531 15 1 0 4.096195 -0.492039 0.420892 16 1 0 2.667397 1.563963 0.375245 17 1 0 0.586852 -2.891463 -0.516193 18 1 0 0.123825 3.617397 -0.004581 19 1 0 -4.170942 -0.807821 0.470669 20 1 0 -3.505390 0.299997 -0.792732 21 1 0 -3.502722 -1.464110 -1.090896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1347921 0.7429805 0.4961728 Leave Link 202 at Tue Nov 11 01:25:15 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.8342870345 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:25:16 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69797086156 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:26:16 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:26:16 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.587877105876 Leave Link 401 at Tue Nov 11 01:26:20 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.266969873835 DIIS: error= 3.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.266969873835 IErMin= 1 ErrMin= 3.09D-03 ErrMax= 3.09D-03 EMaxC= 1.00D-01 BMatC= 6.68D-03 BMatP= 6.68D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.138 Goal= None Shift= 0.000 GapD= 0.138 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.55D-04 MaxDP=2.34D-02 OVMax= 2.69D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.55D-04 CP: 9.99D-01 E= -648.276148154268 Delta-E= -0.009178280434 Rises=F Damp=F DIIS: error= 6.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276148154268 IErMin= 2 ErrMin= 6.43D-04 ErrMax= 6.43D-04 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 6.68D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03 Coeff-Com: 0.151D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.150D-01 0.985D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=6.96D-03 DE=-9.18D-03 OVMax= 9.45D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.61D-04 CP: 9.99D-01 9.44D-01 E= -648.275689322957 Delta-E= 0.000458831312 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276148154268 IErMin= 2 ErrMin= 6.43D-04 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 7.23D-04 BMatP= 1.63D-04 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: -0.424D-02 0.697D+00 0.307D+00 Coeff-En: 0.000D+00 0.783D+00 0.217D+00 Coeff: -0.810D-03 0.766D+00 0.234D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=4.86D-03 DE= 4.59D-04 OVMax= 7.09D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.09D-05 CP: 9.99D-01 9.58D-01 4.09D-01 E= -648.276263774356 Delta-E= -0.000574451399 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276263774356 IErMin= 4 ErrMin= 2.28D-04 ErrMax= 2.28D-04 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: -0.383D-03 0.279D+00 0.590D-01 0.662D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.382D-03 0.278D+00 0.589D-01 0.663D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=5.72D-04 DE=-5.74D-04 OVMax= 6.83D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 9.99D-01 9.68D-01 3.34D-01 6.42D-01 E= -648.276272979496 Delta-E= -0.000009205140 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276272979496 IErMin= 5 ErrMin= 9.75D-05 ErrMax= 9.75D-05 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.171D+00 0.323D-01 0.446D+00 0.350D+00 Coeff: -0.150D-04 0.171D+00 0.323D-01 0.446D+00 0.350D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=3.37D-04 DE=-9.21D-06 OVMax= 4.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.276136466987 Delta-E= 0.000136512508 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276136466987 IErMin= 1 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=3.37D-04 DE= 1.37D-04 OVMax= 3.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -648.276136168808 Delta-E= 0.000000298179 Rises=F Damp=F DIIS: error= 5.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.276136466987 IErMin= 1 ErrMin= 2.38D-05 ErrMax= 5.82D-05 EMaxC= 1.00D-01 BMatC= 7.33D-07 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D+00 0.328D+00 Coeff: 0.672D+00 0.328D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=1.67D-04 DE= 2.98D-07 OVMax= 3.13D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 1.00D+00 9.12D-01 E= -648.276136708182 Delta-E= -0.000000539374 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.276136708182 IErMin= 3 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-01 0.268D+00 0.647D+00 Coeff: 0.851D-01 0.268D+00 0.647D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=5.88D-05 DE=-5.39D-07 OVMax= 9.55D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 9.40D-01 7.42D-01 E= -648.276136776307 Delta-E= -0.000000068125 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276136776307 IErMin= 4 ErrMin= 5.67D-06 ErrMax= 5.67D-06 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02 0.163D+00 0.466D+00 0.368D+00 Coeff: 0.320D-02 0.163D+00 0.466D+00 0.368D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.53D-07 MaxDP=2.79D-05 DE=-6.81D-08 OVMax= 5.58D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.75D-07 CP: 1.00D+00 9.45D-01 7.49D-01 3.95D-01 E= -648.276136797308 Delta-E= -0.000000021001 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276136797308 IErMin= 5 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.920D-01 0.271D+00 0.249D+00 0.391D+00 Coeff: -0.380D-02 0.920D-01 0.271D+00 0.249D+00 0.391D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=6.94D-06 DE=-2.10D-08 OVMax= 1.67D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 9.45D-01 7.53D-01 4.29D-01 5.27D-01 E= -648.276136798658 Delta-E= -0.000000001350 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276136798658 IErMin= 6 ErrMin= 5.66D-07 ErrMax= 5.66D-07 EMaxC= 1.00D-01 BMatC= 8.81D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.375D-01 0.112D+00 0.110D+00 0.249D+00 0.493D+00 Coeff: -0.226D-02 0.375D-01 0.112D+00 0.110D+00 0.249D+00 0.493D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.44D-08 MaxDP=1.96D-06 DE=-1.35D-09 OVMax= 4.57D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 1.00D+00 9.46D-01 7.51D-01 4.18D-01 5.42D-01 CP: 6.48D-01 E= -648.276136798712 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276136798712 IErMin= 7 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 8.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.172D-01 0.519D-01 0.528D-01 0.137D+00 0.346D+00 Coeff-Com: 0.396D+00 Coeff: -0.111D-02 0.172D-01 0.519D-01 0.528D-01 0.137D+00 0.346D+00 Coeff: 0.396D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=7.46D-07 DE=-5.43D-11 OVMax= 1.32D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 9.46D-01 7.52D-01 4.23D-01 5.42D-01 CP: 6.30D-01 6.02D-01 E= -648.276136798753 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.276136798753 IErMin= 8 ErrMin= 8.68D-08 ErrMax= 8.68D-08 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-03 0.698D-02 0.215D-01 0.224D-01 0.630D-01 0.176D+00 Coeff-Com: 0.271D+00 0.440D+00 Coeff: -0.537D-03 0.698D-02 0.215D-01 0.224D-01 0.630D-01 0.176D+00 Coeff: 0.271D+00 0.440D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=3.63D-07 DE=-4.02D-11 OVMax= 4.65D-07 SCF Done: E(RB-VWN5+P8) = -648.276136799 A.U. after 13 cycles Convg = 0.8408D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417877341431D+02 PE=-3.075076693208D+03 EE= 1.004178535231D+03 Leave Link 502 at Tue Nov 11 01:28:51 2003, MaxMem= 12582912 cpu: 149.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:28:52 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:28:52 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:29:22 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.17480479D-01 7.21442661D-03-5.00699489D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025932 0.000037626 0.000042883 2 6 0.000013552 0.000036078 0.000027047 3 6 -0.000035089 -0.000023033 0.000057815 4 6 -0.000180079 0.000103879 -0.000230729 5 6 0.000376166 0.000115270 -0.000090971 6 6 -0.000131011 0.000033657 0.000130945 7 6 0.000090184 -0.000237367 0.000113929 8 8 -0.000024647 0.000066293 -0.000095414 9 8 -0.000060488 0.000269699 0.000019630 10 8 0.000078215 -0.000698627 -0.000022281 11 6 -0.000266286 0.000381222 0.000035347 12 8 0.000004649 0.000003262 0.000049704 13 6 0.000110096 -0.000050601 0.000017313 14 1 -0.000012884 -0.000033711 -0.000033871 15 1 -0.000035978 -0.000004373 0.000020610 16 1 0.000000004 0.000024579 -0.000007520 17 1 0.000051739 -0.000001322 0.000001828 18 1 0.000031099 0.000002547 0.000006638 19 1 0.000015657 -0.000048031 -0.000035641 20 1 -0.000047347 0.000027412 -0.000044018 21 1 -0.000003484 -0.000004460 0.000036754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698627 RMS 0.000139324 Leave Link 716 at Tue Nov 11 01:29:22 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000371711 RMS 0.000106144 Search for a local minimum. Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 13 12 Trust test=-1.23D+00 RLast= 1.53D-01 DXMaxT set to 7.21D-02 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00026434 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65634 -0.00002 0.00000 -0.00001 -0.00001 2.65633 R2 2.64885 -0.00002 0.00000 -0.00001 -0.00001 2.64884 R3 2.08008 0.00004 0.00000 0.00002 0.00002 2.08010 R4 2.64514 -0.00003 0.00000 -0.00001 -0.00001 2.64513 R5 2.07876 0.00003 0.00000 0.00002 0.00002 2.07877 R6 2.67384 0.00003 0.00000 0.00002 0.00002 2.67385 R7 2.07536 0.00002 0.00000 0.00001 0.00001 2.07537 R8 2.68381 0.00034 0.00000 0.00017 0.00017 2.68398 R9 2.82168 0.00010 0.00000 0.00005 0.00005 2.82173 R10 2.65294 0.00001 0.00000 0.00000 0.00000 2.65294 R11 2.61093 -0.00013 0.00000 -0.00007 -0.00007 2.61087 R12 2.07734 0.00003 0.00000 0.00002 0.00002 2.07736 R13 2.57539 0.00006 0.00000 0.00003 0.00003 2.57542 R14 2.30957 0.00002 0.00000 0.00001 0.00001 2.30958 R15 1.85548 0.00001 0.00000 0.00001 0.00001 1.85548 R16 2.63802 -0.00011 0.00000 -0.00006 -0.00006 2.63796 R17 2.28053 -0.00005 0.00000 -0.00003 -0.00003 2.28051 R18 2.84330 0.00005 0.00000 0.00002 0.00002 2.84332 R19 2.08565 0.00003 0.00000 0.00001 0.00001 2.08566 R20 2.09499 0.00002 0.00000 0.00001 0.00001 2.09500 R21 2.09107 0.00003 0.00000 0.00002 0.00002 2.09108 A1 2.09493 0.00002 0.00000 0.00001 0.00001 2.09494 A2 2.09993 -0.00001 0.00000 -0.00001 -0.00001 2.09993 A3 2.08832 0.00000 0.00000 0.00000 0.00000 2.08831 A4 2.08883 0.00001 0.00000 0.00000 0.00000 2.08884 A5 2.10063 -0.00001 0.00000 -0.00001 -0.00001 2.10062 A6 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A7 2.11796 0.00005 0.00000 0.00003 0.00003 2.11799 A8 2.10059 -0.00001 0.00000 -0.00001 -0.00001 2.10059 A9 2.06462 -0.00004 0.00000 -0.00002 -0.00002 2.06461 A10 2.06181 -0.00005 0.00000 -0.00003 -0.00003 2.06179 A11 2.10063 -0.00023 0.00000 -0.00011 -0.00011 2.10052 A12 2.12027 0.00028 0.00000 0.00014 0.00014 2.12041 A13 2.10324 -0.00010 0.00000 -0.00005 -0.00005 2.10320 A14 2.12852 0.00034 0.00000 0.00017 0.00017 2.12869 A15 2.04992 -0.00024 0.00000 -0.00012 -0.00012 2.04980 A16 2.09956 0.00008 0.00000 0.00004 0.00004 2.09960 A17 2.12008 0.00000 0.00000 0.00000 0.00000 2.12009 A18 2.06354 -0.00008 0.00000 -0.00004 -0.00004 2.06350 A19 1.95922 -0.00011 0.00000 -0.00006 -0.00006 1.95916 A20 2.20616 0.00037 0.00000 0.00019 0.00019 2.20634 A21 2.11778 -0.00026 0.00000 -0.00013 -0.00013 2.11765 A22 1.83011 -0.00004 0.00000 -0.00002 -0.00002 1.83009 A23 2.07118 -0.00020 0.00000 -0.00010 -0.00010 2.07109 A24 2.14378 -0.00002 0.00000 -0.00001 -0.00001 2.14377 A25 1.91176 0.00004 0.00000 0.00002 0.00002 1.91178 A26 2.22763 -0.00002 0.00000 -0.00001 -0.00001 2.22762 A27 1.91582 -0.00002 0.00000 -0.00001 -0.00001 1.91581 A28 1.87660 -0.00009 0.00000 -0.00005 -0.00005 1.87655 A29 1.94105 0.00003 0.00000 0.00001 0.00001 1.94106 A30 1.91217 0.00004 0.00000 0.00002 0.00002 1.91220 A31 1.93637 0.00001 0.00000 0.00000 0.00000 1.93638 A32 1.88039 0.00003 0.00000 0.00002 0.00002 1.88040 D1 -0.00750 0.00001 0.00000 0.00001 0.00001 -0.00750 D2 3.13681 0.00001 0.00000 0.00000 0.00000 3.13681 D3 3.13815 0.00002 0.00000 0.00001 0.00001 3.13816 D4 -0.00073 0.00002 0.00000 0.00001 0.00001 -0.00072 D5 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D6 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D7 3.14110 -0.00001 0.00000 -0.00001 -0.00001 3.14110 D8 -0.00168 -0.00001 0.00000 -0.00001 -0.00001 -0.00169 D9 0.00589 -0.00002 0.00000 -0.00001 -0.00001 0.00588 D10 -3.13319 -0.00001 0.00000 0.00000 0.00000 -3.13319 D11 -3.13841 -0.00001 0.00000 -0.00001 -0.00001 -3.13841 D12 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D13 -0.00029 0.00001 0.00000 0.00001 0.00001 -0.00028 D14 -3.10913 0.00002 0.00000 0.00001 0.00001 -3.10912 D15 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D16 0.03000 0.00001 0.00000 0.00001 0.00001 0.03000 D17 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D18 -3.08503 0.00004 0.00000 0.00002 0.00002 -3.08501 D19 3.10472 -0.00002 0.00000 -0.00001 -0.00001 3.10471 D20 0.02343 0.00002 0.00000 0.00001 0.00001 0.02344 D21 0.03072 -0.00011 0.00000 -0.00006 -0.00006 0.03067 D22 -3.11869 -0.00006 0.00000 -0.00003 -0.00003 -3.11872 D23 -3.07701 -0.00010 0.00000 -0.00005 -0.00005 -3.07706 D24 0.05677 -0.00005 0.00000 -0.00002 -0.00002 0.05674 D25 0.00214 -0.00001 0.00000 0.00000 0.00000 0.00214 D26 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13831 D27 3.08608 -0.00002 0.00000 -0.00001 -0.00001 3.08607 D28 -0.05436 -0.00002 0.00000 -0.00001 -0.00001 -0.05437 D29 -1.27079 0.00032 0.00000 0.00016 0.00016 -1.27063 D30 1.92935 0.00035 0.00000 0.00017 0.00017 1.92952 D31 -3.13369 0.00003 0.00000 0.00002 0.00002 -3.13368 D32 0.01527 -0.00002 0.00000 -0.00001 -0.00001 0.01526 D33 -0.19519 -0.00001 0.00000 -0.00001 -0.00001 -0.19520 D34 2.95278 0.00004 0.00000 0.00002 0.00002 2.95280 D35 2.88708 -0.00005 0.00000 -0.00003 -0.00003 2.88705 D36 -1.31721 -0.00007 0.00000 -0.00003 -0.00003 -1.31724 D37 0.73752 -0.00007 0.00000 -0.00003 -0.00003 0.73748 D38 -0.24775 0.00000 0.00000 0.00000 0.00000 -0.24775 D39 1.83115 -0.00001 0.00000 0.00000 0.00000 1.83115 D40 -2.39731 -0.00001 0.00000 -0.00001 -0.00001 -2.39732 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-4.668221D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4057 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4017 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1007 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3997 -DE/DX = 0.0 ! ! R5 R(2,15) 1.1 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4149 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0982 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4202 -DE/DX = 0.0003 ! ! R9 R(4,7) 1.4932 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.4039 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3816 -DE/DX = -0.0001 ! ! R12 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3628 -DE/DX = 0.0001 ! ! R14 R(7,9) 1.2222 -DE/DX = 0.0 ! ! R15 R(8,18) 0.9819 -DE/DX = 0.0 ! ! R16 R(10,11) 1.396 -DE/DX = -0.0001 ! ! R17 R(11,12) 1.2068 -DE/DX = -0.0001 ! ! R18 R(11,13) 1.5046 -DE/DX = 0.0 ! ! R19 R(13,19) 1.1037 -DE/DX = 0.0 ! ! R20 R(13,20) 1.1086 -DE/DX = 0.0 ! ! R21 R(13,21) 1.1065 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0305 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.3174 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.6517 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6814 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.3572 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.9612 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3503 -DE/DX = 0.0001 ! ! A8 A(2,3,16) 120.3552 -DE/DX = 0.0 ! ! A9 A(4,3,16) 118.2943 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1331 -DE/DX = -0.0001 ! ! A11 A(3,4,7) 120.3572 -DE/DX = -0.0002 ! ! A12 A(5,4,7) 121.4824 -DE/DX = 0.0003 ! ! A13 A(4,5,6) 120.5071 -DE/DX = -0.0001 ! ! A14 A(4,5,10) 121.9551 -DE/DX = 0.0003 ! ! A15 A(6,5,10) 117.452 -DE/DX = -0.0002 ! ! A16 A(1,6,5) 120.2962 -DE/DX = 0.0001 ! ! A17 A(1,6,17) 121.4719 -DE/DX = 0.0 ! ! A18 A(5,6,17) 118.2319 -DE/DX = -0.0001 ! ! A19 A(4,7,8) 112.255 -DE/DX = -0.0001 ! ! A20 A(4,7,9) 126.4034 -DE/DX = 0.0004 ! ! A21 A(8,7,9) 121.3401 -DE/DX = -0.0003 ! ! A22 A(7,8,18) 104.8577 -DE/DX = 0.0 ! ! A23 A(5,10,11) 118.6701 -DE/DX = -0.0002 ! ! A24 A(10,11,12) 122.8295 -DE/DX = 0.0 ! ! A25 A(10,11,13) 109.5356 -DE/DX = 0.0 ! ! A26 A(12,11,13) 127.6337 -DE/DX = 0.0 ! ! A27 A(11,13,19) 109.7685 -DE/DX = 0.0 ! ! A28 A(11,13,20) 107.5211 -DE/DX = -0.0001 ! ! A29 A(11,13,21) 111.2138 -DE/DX = 0.0 ! ! A30 A(19,13,20) 109.5595 -DE/DX = 0.0 ! ! A31 A(19,13,21) 110.946 -DE/DX = 0.0 ! ! A32 A(20,13,21) 107.7384 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.43 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.7258 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.8025 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) -0.0417 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2028 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) -179.8653 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 179.9719 -DE/DX = 0.0 ! ! D8 D(14,1,6,17) -0.0962 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3376 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) -179.5184 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8175 -DE/DX = 0.0 ! ! D12 D(15,2,3,16) 0.3264 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0164 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) -178.1401 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 179.8425 -DE/DX = 0.0 ! ! D16 D(16,3,4,7) 1.7188 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.214 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.7589 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) 177.8874 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 1.3425 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) 1.7603 -DE/DX = -0.0001 ! ! D22 D(3,4,7,9) -178.6878 -DE/DX = -0.0001 ! ! D23 D(5,4,7,8) -176.2995 -DE/DX = -0.0001 ! ! D24 D(5,4,7,9) 3.2525 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1225 -DE/DX = 0.0 ! ! D26 D(4,5,6,17) -179.8116 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 176.8192 -DE/DX = 0.0 ! ! D28 D(10,5,6,17) -3.1149 -DE/DX = 0.0 ! ! D29 D(4,5,10,11) -72.8109 -DE/DX = 0.0003 ! ! D30 D(6,5,10,11) 110.5435 -DE/DX = 0.0003 ! ! D31 D(4,7,8,18) -179.5473 -DE/DX = 0.0 ! ! D32 D(9,7,8,18) 0.8749 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -11.1836 -DE/DX = 0.0 ! ! D34 D(5,10,11,13) 169.1817 -DE/DX = 0.0 ! ! D35 D(10,11,13,19) 165.4173 -DE/DX = -0.0001 ! ! D36 D(10,11,13,20) -75.4704 -DE/DX = -0.0001 ! ! D37 D(10,11,13,21) 42.2565 -DE/DX = -0.0001 ! ! D38 D(12,11,13,19) -14.1952 -DE/DX = 0.0 ! ! D39 D(12,11,13,20) 104.9172 -DE/DX = 0.0 ! ! D40 D(12,11,13,21) -137.3559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 18 0.996 Angstoms. Leave Link 103 at Tue Nov 11 01:29:23 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944905 -2.352491 0.134346 2 6 0 -2.783262 -1.278258 -0.210764 3 6 0 -2.265846 0.021931 -0.243739 4 6 0 -0.907932 0.281693 0.057303 5 6 0 -0.075201 -0.817468 0.397008 6 6 0 -0.595495 -2.120824 0.434708 7 6 0 -0.389108 1.681827 0.055748 8 8 0 -1.364331 2.593336 -0.218868 9 8 0 0.761744 2.029133 0.276243 10 8 0 1.244667 -0.647538 0.768518 11 6 0 2.177584 -0.304911 -0.211806 12 8 0 1.929378 -0.340930 -1.392262 13 6 0 3.475077 0.084895 0.442725 14 1 0 -2.341589 -3.378746 0.166718 15 1 0 -3.841980 -1.454489 -0.451855 16 1 0 -2.912809 0.870288 -0.504215 17 1 0 0.081655 -2.943424 0.705305 18 1 0 -0.908781 3.462928 -0.199735 19 1 0 4.282306 0.102280 -0.309725 20 1 0 3.342470 1.099947 0.868310 21 1 0 3.725069 -0.599741 1.275322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405674 0.000000 3 C 2.425660 1.399749 0.000000 4 C 2.831991 2.454012 1.414933 0.000000 5 C 2.433327 2.813416 2.431887 1.420210 0.000000 6 C 1.401710 2.431640 2.800314 2.451967 1.403876 7 C 4.324627 3.816426 2.523310 1.493169 2.541942 8 O 4.992297 4.123430 2.724972 2.372396 3.697937 9 O 5.152156 4.872687 3.669543 2.426787 2.969545 10 O 3.671840 4.192972 3.714371 2.450098 1.381646 11 C 4.615985 5.055432 4.455549 3.152290 2.389227 12 O 4.624606 4.948081 4.364709 3.246418 2.728904 13 C 5.950811 6.438326 5.782161 4.404321 3.663444 14 H 1.100730 2.179361 3.426195 3.932705 3.427784 15 H 2.179205 1.100030 2.169637 3.447058 3.913437 16 H 3.425041 2.172360 1.098235 2.163626 3.422388 17 H 2.186810 3.437980 3.899329 3.435195 2.153913 18 H 5.916439 5.098298 3.699192 3.191602 4.401448 19 H 6.708297 7.199857 6.548978 5.206291 4.509243 20 H 6.357229 6.659193 5.818245 4.403769 3.947034 21 H 6.043390 6.710232 6.211690 4.870852 3.906519 6 7 8 9 10 6 C 0.000000 7 C 3.827057 0.000000 8 O 4.820952 1.362835 0.000000 9 O 4.369137 1.222170 2.254695 0.000000 10 O 2.380798 2.933122 4.276104 2.764077 0.000000 11 C 3.377202 3.256781 4.576575 2.773185 1.395981 12 O 3.588988 3.400538 4.564569 3.124816 2.287315 13 C 4.629776 4.199032 5.490887 3.342148 2.370090 14 H 2.168647 5.425302 6.063784 6.236011 4.547846 15 H 3.430693 4.692170 4.751622 5.818936 5.292869 16 H 3.898496 2.709468 2.334117 3.931205 4.605242 17 H 1.099284 4.694303 5.796609 5.037156 2.574429 18 H 5.628406 1.872872 0.981877 2.252326 4.740336 19 H 5.411961 4.944760 6.172368 4.055920 3.309394 20 H 5.105776 3.863097 5.056296 2.806078 2.732112 21 H 4.656996 4.859976 6.191150 4.085393 2.532100 11 12 13 14 15 11 C 0.000000 12 O 1.206806 0.000000 13 C 1.504609 2.436737 0.000000 14 H 5.478565 5.468081 6.775441 0.000000 15 H 6.133050 5.952559 7.530557 2.517254 0.000000 16 H 5.232465 5.069759 6.505276 4.339440 2.504134 17 H 3.492243 3.819273 4.555763 2.520257 4.353258 18 H 4.870565 4.893526 5.571540 6.999695 5.731336 19 H 2.145984 2.627659 1.103677 7.498035 8.273316 20 H 2.120669 3.030370 1.108620 7.270451 7.738494 21 H 2.166376 3.226065 1.106544 6.764335 7.808583 16 17 18 19 20 16 H 0.000000 17 H 4.997414 0.000000 18 H 3.290990 6.545334 0.000000 19 H 7.238601 5.286972 6.184937 0.000000 20 H 6.408204 5.196954 4.979712 1.807319 0.000000 21 H 7.027742 4.369467 6.336690 1.820912 1.789128 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439088 -1.827036 -0.048906 2 6 0 3.020241 -0.572920 0.206774 3 6 0 2.223414 0.577682 0.184851 4 6 0 0.835947 0.507256 -0.083495 5 6 0 0.266015 -0.769508 -0.332583 6 6 0 1.066262 -1.922840 -0.315297 7 6 0 0.014529 1.752795 -0.142299 8 8 0 0.764256 2.874951 0.047428 9 8 0 -1.189359 1.818926 -0.342254 10 8 0 -1.065580 -0.923152 -0.667536 11 6 0 -2.031141 -0.738158 0.323540 12 8 0 -1.756681 -0.644254 1.494964 13 6 0 -3.396486 -0.690514 -0.306865 14 1 0 3.056488 -2.738241 -0.037531 15 1 0 4.096195 -0.492039 0.420892 16 1 0 2.667397 1.563963 0.375245 17 1 0 0.586852 -2.891463 -0.516193 18 1 0 0.123825 3.617397 -0.004581 19 1 0 -4.170942 -0.807821 0.470669 20 1 0 -3.505390 0.299997 -0.792732 21 1 0 -3.502722 -1.464110 -1.090896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1347921 0.7429805 0.4961728 Leave Link 202 at Tue Nov 11 01:29:23 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.82993 -18.82696 -18.77350 -18.76709 -10.04506 Alpha occ. eigenvalues -- -10.03699 -9.99396 -9.94495 -9.94008 -9.93809 Alpha occ. eigenvalues -- -9.93367 -9.93306 -9.92302 -1.01142 -1.00443 Alpha occ. eigenvalues -- -0.92677 -0.91875 -0.78883 -0.70524 -0.70085 Alpha occ. eigenvalues -- -0.66263 -0.60758 -0.57299 -0.56085 -0.51021 Alpha occ. eigenvalues -- -0.47555 -0.43987 -0.43781 -0.43494 -0.42815 Alpha occ. eigenvalues -- -0.41691 -0.40715 -0.40063 -0.39311 -0.36314 Alpha occ. eigenvalues -- -0.36183 -0.35504 -0.34408 -0.33719 -0.32755 Alpha occ. eigenvalues -- -0.32161 -0.28626 -0.27409 -0.24957 -0.24089 Alpha occ. eigenvalues -- -0.23572 -0.22771 Alpha virt. eigenvalues -- -0.09150 -0.05537 -0.02976 0.00330 0.02821 Alpha virt. eigenvalues -- 0.04320 0.06397 0.07913 0.09471 0.10133 Alpha virt. eigenvalues -- 0.10958 0.11854 0.12805 0.13804 0.17232 Alpha virt. eigenvalues -- 0.19035 0.19525 0.21181 0.23652 0.25384 Alpha virt. eigenvalues -- 0.25533 0.27044 0.29235 0.31170 0.31563 Alpha virt. eigenvalues -- 0.35614 0.36057 0.38941 0.40073 0.40843 Alpha virt. eigenvalues -- 0.41505 0.42729 0.43811 0.44006 0.45191 Alpha virt. eigenvalues -- 0.46759 0.47513 0.48489 0.49203 0.50530 Alpha virt. eigenvalues -- 0.51909 0.53318 0.54837 0.56454 0.57475 Alpha virt. eigenvalues -- 0.58144 0.59068 0.59399 0.60614 0.60956 Alpha virt. eigenvalues -- 0.61618 0.61863 0.62901 0.65326 0.65681 Alpha virt. eigenvalues -- 0.66703 0.67646 0.69382 0.71318 0.73152 Alpha virt. eigenvalues -- 0.74311 0.76519 0.79394 0.83823 0.85074 Alpha virt. eigenvalues -- 0.87384 0.89496 0.91890 0.94895 0.95656 Alpha virt. eigenvalues -- 1.01738 1.03270 1.04098 1.08329 1.11380 Alpha virt. eigenvalues -- 1.12720 1.13845 1.14828 1.16703 1.17700 Alpha virt. eigenvalues -- 1.19525 1.20555 1.21457 1.24019 1.25759 Alpha virt. eigenvalues -- 1.26810 1.29023 1.31014 1.32954 1.41138 Alpha virt. eigenvalues -- 1.43813 1.44388 1.47546 1.50464 1.52843 Alpha virt. eigenvalues -- 1.54858 1.56371 1.57715 1.58582 1.60337 Alpha virt. eigenvalues -- 1.62089 1.63141 1.64017 1.65873 1.67115 Alpha virt. eigenvalues -- 1.67260 1.69760 1.70379 1.71350 1.72951 Alpha virt. eigenvalues -- 1.73395 1.75594 1.77207 1.81483 1.81901 Alpha virt. eigenvalues -- 1.85137 1.85891 1.86456 1.89098 1.92607 Alpha virt. eigenvalues -- 1.92930 1.95734 1.98247 2.01613 2.02781 Alpha virt. eigenvalues -- 2.05395 2.07195 2.07267 2.13650 2.13762 Alpha virt. eigenvalues -- 2.17313 2.19687 2.20778 2.22866 2.23731 Alpha virt. eigenvalues -- 2.25849 2.29453 2.36688 2.38771 2.41719 Alpha virt. eigenvalues -- 2.42292 2.47065 2.49761 2.50774 2.54918 Alpha virt. eigenvalues -- 2.56158 2.56781 2.60448 2.61550 2.62592 Alpha virt. eigenvalues -- 2.65190 2.68419 2.71844 2.72664 2.77827 Alpha virt. eigenvalues -- 2.78990 2.81653 2.82728 2.84999 2.87330 Alpha virt. eigenvalues -- 2.91001 2.94540 2.99733 3.04651 3.06916 Alpha virt. eigenvalues -- 3.09758 3.12158 3.20608 3.31017 3.36762 Alpha virt. eigenvalues -- 3.46909 3.50806 3.53498 3.58365 3.68524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207772 0.202582 0.116063 -0.158173 0.140473 0.187299 2 C 0.202582 5.170559 0.228124 0.099490 -0.164033 0.111552 3 C 0.116063 0.228124 5.181715 0.204403 0.075521 -0.131447 4 C -0.158173 0.099490 0.204403 5.890335 0.189140 0.050677 5 C 0.140473 -0.164033 0.075521 0.189140 5.161624 0.286789 6 C 0.187299 0.111552 -0.131447 0.050677 0.286789 5.167148 7 C -0.002389 0.017806 -0.049448 0.090313 -0.098117 0.018380 8 O -0.000025 0.001211 0.012697 -0.161868 0.001152 -0.000001 9 O -0.000040 -0.000004 0.003892 -0.113200 -0.002152 0.000741 10 O 0.006318 -0.000170 0.005177 -0.071472 0.321942 -0.054236 11 C 0.000150 0.000026 0.000153 -0.008862 -0.025548 -0.009647 12 O -0.000273 0.000068 -0.000976 0.005531 0.017012 -0.001890 13 C 0.000012 0.000000 0.000020 0.001815 0.006720 -0.001155 14 H 0.432224 -0.071721 0.014201 -0.001647 0.014769 -0.065982 15 H -0.074852 0.440054 -0.070808 0.015552 -0.001367 0.014241 16 H 0.014420 -0.069861 0.434495 -0.057677 0.015476 -0.001872 17 H -0.079159 0.014995 -0.002432 0.021826 -0.070171 0.433955 18 H 0.000007 -0.000025 -0.001620 0.022893 0.000034 0.000004 19 H -0.000001 0.000000 -0.000001 -0.000075 -0.000122 0.000052 20 H 0.000000 0.000000 -0.000005 -0.000143 -0.000213 -0.000009 21 H 0.000004 0.000000 -0.000002 -0.000074 -0.000149 0.000127 7 8 9 10 11 12 1 C -0.002389 -0.000025 -0.000040 0.006318 0.000150 -0.000273 2 C 0.017806 0.001211 -0.000004 -0.000170 0.000026 0.000068 3 C -0.049448 0.012697 0.003892 0.005177 0.000153 -0.000976 4 C 0.090313 -0.161868 -0.113200 -0.071472 -0.008862 0.005531 5 C -0.098117 0.001152 -0.002152 0.321942 -0.025548 0.017012 6 C 0.018380 -0.000001 0.000741 -0.054236 -0.009647 -0.001890 7 C 4.797541 0.442760 0.701876 -0.006896 0.000118 -0.000225 8 O 0.442760 7.624204 -0.076171 -0.000008 0.000109 -0.000002 9 O 0.701876 -0.076171 7.643831 -0.006436 0.027442 -0.003179 10 O -0.006896 -0.000008 -0.006436 7.951331 0.267003 -0.079717 11 C 0.000118 0.000109 0.027442 0.267003 4.583387 0.685050 12 O -0.000225 -0.000002 -0.003179 -0.079717 0.685050 7.620470 13 C -0.002346 -0.000012 -0.010154 -0.103761 0.368890 -0.076606 14 H 0.000027 0.000000 0.000000 -0.000104 -0.000015 -0.000001 15 H -0.000209 -0.000019 0.000001 0.000005 0.000001 0.000000 16 H -0.023577 0.016837 0.000287 -0.000071 -0.000030 0.000001 17 H -0.000082 0.000001 0.000012 -0.000326 -0.000242 -0.000033 18 H -0.013003 0.294854 0.010134 0.000031 -0.000060 -0.000003 19 H 0.000092 0.000000 0.000077 0.004974 -0.001443 0.006067 20 H -0.000220 0.000021 0.011031 0.000899 0.006682 0.000130 21 H 0.000136 0.000000 0.000160 0.007593 0.000953 0.002634 13 14 15 16 17 18 1 C 0.000012 0.432224 -0.074852 0.014420 -0.079159 0.000007 2 C 0.000000 -0.071721 0.440054 -0.069861 0.014995 -0.000025 3 C 0.000020 0.014201 -0.070808 0.434495 -0.002432 -0.001620 4 C 0.001815 -0.001647 0.015552 -0.057677 0.021826 0.022893 5 C 0.006720 0.014769 -0.001367 0.015476 -0.070171 0.000034 6 C -0.001155 -0.065982 0.014241 -0.001872 0.433955 0.000004 7 C -0.002346 0.000027 -0.000209 -0.023577 -0.000082 -0.013003 8 O -0.000012 0.000000 -0.000019 0.016837 0.000001 0.294854 9 O -0.010154 0.000000 0.000001 0.000287 0.000012 0.010134 10 O -0.103761 -0.000104 0.000005 -0.000071 -0.000326 0.000031 11 C 0.368890 -0.000015 0.000001 -0.000030 -0.000242 -0.000060 12 O -0.076606 -0.000001 0.000000 0.000001 -0.000033 -0.000003 13 C 4.783301 -0.000001 0.000000 0.000000 -0.000429 -0.000002 14 H -0.000001 0.687696 -0.012232 -0.000299 -0.013079 0.000000 15 H 0.000000 -0.012232 0.691064 -0.012328 -0.000256 -0.000003 16 H 0.000000 -0.000299 -0.012328 0.665774 0.000023 -0.000612 17 H -0.000429 -0.013079 -0.000256 0.000023 0.692775 -0.000001 18 H -0.000002 0.000000 -0.000003 -0.000612 -0.000001 0.501908 19 H 0.353733 0.000000 0.000000 0.000000 0.000006 0.000000 20 H 0.348852 0.000000 0.000000 0.000000 0.000011 0.000001 21 H 0.342752 0.000000 0.000000 0.000000 0.000094 0.000000 19 20 21 1 C -0.000001 0.000000 0.000004 2 C 0.000000 0.000000 0.000000 3 C -0.000001 -0.000005 -0.000002 4 C -0.000075 -0.000143 -0.000074 5 C -0.000122 -0.000213 -0.000149 6 C 0.000052 -0.000009 0.000127 7 C 0.000092 -0.000220 0.000136 8 O 0.000000 0.000021 0.000000 9 O 0.000077 0.011031 0.000160 10 O 0.004974 0.000899 0.007593 11 C -0.001443 0.006682 0.000953 12 O 0.006067 0.000130 0.002634 13 C 0.353733 0.348852 0.342752 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000006 0.000011 0.000094 18 H 0.000000 0.000001 0.000000 19 H 0.608818 -0.010334 -0.016815 20 H -0.010334 0.574408 -0.009634 21 H -0.016815 -0.009634 0.616652 Mulliken atomic charges: 1 1 C 0.007589 2 C 0.019348 3 C -0.019721 4 C -0.018784 5 C 0.131222 6 C -0.004724 7 C 0.127463 8 O -0.155740 9 O -0.188149 10 O -0.242074 11 C 0.105886 12 O -0.174058 13 C -0.011629 14 H 0.016165 15 H 0.011154 16 H 0.019016 17 H 0.002512 18 H 0.185462 19 H 0.054971 20 H 0.078523 21 H 0.055569 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023755 2 C 0.030502 3 C -0.000705 4 C -0.018784 5 C 0.131222 6 C -0.002212 7 C 0.127463 8 O 0.029722 9 O -0.188149 10 O -0.242074 11 C 0.105886 12 O -0.174058 13 C 0.177433 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): = 2267.4780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3153 Y= 0.0183 Z= -1.2727 Tot= 1.8303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6584 YY= -61.8946 ZZ= -79.7061 XY= -0.3063 XZ= 3.5463 YZ= 1.9705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0946 YY= 6.8584 ZZ= -10.9530 XY= -0.3063 XZ= 3.5463 YZ= 1.9705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.6481 YYY= 38.1958 ZZZ= -4.2669 XYY= -1.1173 XXY= -11.3197 XXZ= -0.3407 XZZ= -3.9903 YZZ= 9.9734 YYZ= -0.7341 XYZ= -2.4806 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1561.1261 YYYY= -781.7543 ZZZZ= -199.6889 XXXY= 12.4094 XXXZ= 23.7418 YYYX= -18.8499 YYYZ= 4.6943 ZZZX= 7.0874 ZZZY= 0.1142 XXYY= -445.8261 XXZZ= -342.7782 YYZZ= -202.8852 XXYZ= 4.4747 YYXZ= -2.2808 ZZXY= 4.3956 N-N= 7.808342870345D+02 E-N=-3.075076697118D+03 KE= 6.417877341431D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 01:29:25 2003, MaxMem= 12582912 cpu: 1.4 (Enter /mf/frisch/g03/l9999.exe) Test job not archived. 1\1\GINC-GORDY\FOpt\RBVWN5+P86\SVP/Auto\C9H8O4\FRISCH\11-Nov-2003\0\\# P BVP86/SVP/AUTO OPT TEST\\Gaussian Test Job 698 aspirin COSMO optimiz ation\\0,1\C,-1.9677076558,-2.3249313906,0.1114488295\C,-2.8060649457, -1.2506990136,-0.2336608931\C,-2.2886489941,0.0494899687,-0.2666359634 \C,-0.9307346044,0.3092527282,0.0344057385\C,-0.0980037095,-0.78990821 11,0.3741110058\C,-0.6182984183,-2.0932650204,0.4118109426\C,-0.411911 43,1.7093862482,0.0328503375\O,-1.3871336219,2.6208950499,-0.241765446 7\O,0.7389408413,2.0566926959,0.2533452234\O,1.2218642253,-0.619978749 9,0.7456207514\C,2.15478077,-0.2773513547,-0.2347032385\O,1.9065753714 ,-0.3133703188,-1.4151597388\C,3.4522736915,0.1124548101,0.4198277674\ H,-2.3643924409,-3.3511869237,0.143820334\H,-3.8647826662,-1.426929674 5,-0.4747525644\H,-2.9356118369,0.8978475758,-0.5271119681\H,0.0588517 486,-2.9158642112,0.6824074704\H,-0.9315838837,3.4904870519,-0.2226318 579\H,4.259503363,0.1298390126,-0.3326223857\H,3.3196665265,1.12750654 82,0.8454129892\H,3.7022664393,-0.5721813858,1.25242451\\Version=SGI64 -G03RevB.05\State=1-A\HF=-648.2761368\RMSD=8.408e-09\RMSF=1.393e-04\Di pole=-0.5227814,-0.0818836,0.4883981\PG=C01 [X(C9H8O4)]\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 54 minutes 51.2 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Tue Nov 11 01:29:25 2003. Initial command: /mf/frisch/g03/l1.exe /gordy/s0/scratch/Gau-985756.inp -scrdir=/gordy/s0/scratch/,17000mw,/gordy/s1/scratch/,17000mw Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /mf/frisch/g03/l1.exe PID= 987746. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.05, 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., Pittsburgh PA, 2003. ****************************************** Gaussian 03: SGI64-G03RevB.05 8-Nov-2003 11-Nov-2003 ****************************************** %chk=test698 --------------------------------------------------------------------- #p BVP86/SVP/Auto opt=readfc geom=allcheck guess=read scrf=cosmo test --------------------------------------------------------------------- 1/10=3,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,40=1/2; 3/5=18,7=101,11=2,16=1,25=1,30=1,70=22101,71=1,72=1,74=418,82=28/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=18,7=101,11=2,16=1,25=1,30=1,70=22105,71=1,74=418,82=28/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Nov 11 01:29:26 2003, MaxMem= 0 cpu: 0.8 (Enter /mf/frisch/g03/l101.exe) ------------------------------------------------ Gaussian Test Job 698 aspirin COSMO optimization ------------------------------------------------ Redundant internal coordinates taken from checkpoint file: test698.chk Charge = 0 Multiplicity = 1 C,0,-1.9677076558,-2.3249313906,0.1114488295 C,0,-2.8060649457,-1.2506990136,-0.2336608931 C,0,-2.2886489941,0.0494899687,-0.2666359634 C,0,-0.9307346044,0.3092527282,0.0344057385 C,0,-0.0980037095,-0.7899082111,0.3741110058 C,0,-0.6182984183,-2.0932650204,0.4118109426 C,0,-0.41191143,1.7093862482,0.0328503375 O,0,-1.3871336219,2.6208950499,-0.2417654467 O,0,0.7389408413,2.0566926959,0.2533452234 O,0,1.2218642253,-0.6199787499,0.7456207514 C,0,2.15478077,-0.2773513547,-0.2347032385 O,0,1.9065753714,-0.3133703188,-1.4151597388 C,0,3.4522736915,0.1124548101,0.4198277674 H,0,-2.3643924409,-3.3511869237,0.143820334 H,0,-3.8647826662,-1.4269296745,-0.4747525644 H,0,-2.9356118369,0.8978475758,-0.5271119681 H,0,0.0588517486,-2.9158642112,0.6824074704 H,0,-0.9315838837,3.4904870519,-0.2226318579 H,0,4.259503363,0.1298390126,-0.3326223857 H,0,3.3196665265,1.1275065482,0.8454129892 H,0,3.7022664393,-0.5721813858,1.25242451 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 16 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 IAtSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -5.6000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 16 12 1 1 1 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= -3.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 IAtSpn= 1 AtZEff= -1.0000000 AtQMom= 0.0000000 AtGFac= 2.7928460 Leave Link 101 at Tue Nov 11 01:29:26 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Force constant matrix read from checkpoint file: test698.chk NVar current= 93 chk= 93 common= 93. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4057 D2E/DX2 = 0.4616 ! ! R2 R(1,6) 1.4017 D2E/DX2 = 0.4656 ! ! R3 R(1,14) 1.1007 D2E/DX2 = 0.3506 ! ! R4 R(2,3) 1.3997 D2E/DX2 = 0.4742 ! ! R5 R(2,15) 1.1 D2E/DX2 = 0.3514 ! ! R6 R(3,4) 1.4149 D2E/DX2 = 0.4451 ! ! R7 R(3,16) 1.0982 D2E/DX2 = 0.3525 ! ! R8 R(4,5) 1.4202 D2E/DX2 = 0.4415 ! ! R9 R(4,7) 1.4932 D2E/DX2 = 0.3326 ! ! R10 R(5,6) 1.4039 D2E/DX2 = 0.4726 ! ! R11 R(5,10) 1.3816 D2E/DX2 = 0.413 ! ! R12 R(6,17) 1.0993 D2E/DX2 = 0.3509 ! ! R13 R(7,8) 1.3628 D2E/DX2 = 0.5106 ! ! R14 R(7,9) 1.2222 D2E/DX2 = 0.9365 ! ! R15 R(8,18) 0.9819 D2E/DX2 = 0.5118 ! ! R16 R(10,11) 1.396 D2E/DX2 = 0.4241 ! ! R17 R(11,12) 1.2068 D2E/DX2 = 0.9508 ! ! R18 R(11,13) 1.5046 D2E/DX2 = 0.321 ! ! R19 R(13,19) 1.1037 D2E/DX2 = 0.3462 ! ! R20 R(13,20) 1.1086 D2E/DX2 = 0.3395 ! ! R21 R(13,21) 1.1065 D2E/DX2 = 0.3418 ! ! A1 A(2,1,6) 120.0305 D2E/DX2 = 0.2501 ! ! A2 A(2,1,14) 120.3174 D2E/DX2 = 0.1601 ! ! A3 A(6,1,14) 119.6517 D2E/DX2 = 0.1601 ! ! A4 A(1,2,3) 119.6814 D2E/DX2 = 0.2499 ! ! A5 A(1,2,15) 120.3572 D2E/DX2 = 0.16 ! ! A6 A(3,2,15) 119.9612 D2E/DX2 = 0.16 ! ! A7 A(2,3,4) 121.3503 D2E/DX2 = 0.2504 ! ! A8 A(2,3,16) 120.3552 D2E/DX2 = 0.16 ! ! A9 A(4,3,16) 118.2943 D2E/DX2 = 0.1602 ! ! A10 A(3,4,5) 118.1331 D2E/DX2 = 0.2493 ! ! A11 A(3,4,7) 120.3572 D2E/DX2 = 0.2655 ! ! A12 A(5,4,7) 121.4824 D2E/DX2 = 0.2724 ! ! A13 A(4,5,6) 120.5071 D2E/DX2 = 0.2475 ! ! A14 A(4,5,10) 121.9551 D2E/DX2 = 0.2701 ! ! A15 A(6,5,10) 117.452 D2E/DX2 = 0.2588 ! ! A16 A(1,6,5) 120.2962 D2E/DX2 = 0.2493 ! ! A17 A(1,6,17) 121.4719 D2E/DX2 = 0.1601 ! ! A18 A(5,6,17) 118.2319 D2E/DX2 = 0.1599 ! ! A19 A(4,7,8) 112.255 D2E/DX2 = 0.2518 ! ! A20 A(4,7,9) 126.4034 D2E/DX2 = 0.2537 ! ! A21 A(8,7,9) 121.3401 D2E/DX2 = 0.2514 ! ! A22 A(7,8,18) 104.8577 D2E/DX2 = 0.1595 ! ! A23 A(5,10,11) 118.6701 D2E/DX2 = 0.2615 ! ! A24 A(10,11,12) 122.8295 D2E/DX2 = 0.2521 ! ! A25 A(10,11,13) 109.5356 D2E/DX2 = 0.2498 ! ! A26 A(12,11,13) 127.6337 D2E/DX2 = 0.2412 ! ! A27 A(11,13,19) 109.7685 D2E/DX2 = 0.1598 ! ! A28 A(11,13,20) 107.5211 D2E/DX2 = 0.1609 ! ! A29 A(11,13,21) 111.2138 D2E/DX2 = 0.1606 ! ! A30 A(19,13,20) 109.5595 D2E/DX2 = 0.1588 ! ! A31 A(19,13,21) 110.946 D2E/DX2 = 0.1601 ! ! A32 A(20,13,21) 107.7384 D2E/DX2 = 0.1601 ! ! D1 D(6,1,2,3) -0.43 D2E/DX2 = 0.0211 ! ! D2 D(6,1,2,15) 179.7258 D2E/DX2 = 0.021 ! ! D3 D(14,1,2,3) 179.8025 D2E/DX2 = 0.0211 ! ! D4 D(14,1,2,15) -0.0417 D2E/DX2 = 0.0211 ! ! D5 D(2,1,6,5) 0.2028 D2E/DX2 = 0.0213 ! ! D6 D(2,1,6,17) -179.8653 D2E/DX2 = 0.0215 ! ! D7 D(14,1,6,5) 179.9719 D2E/DX2 = 0.0214 ! ! D8 D(14,1,6,17) -0.0962 D2E/DX2 = 0.0214 ! ! D9 D(1,2,3,4) 0.3376 D2E/DX2 = 0.0219 ! ! D10 D(1,2,3,16) -179.5184 D2E/DX2 = 0.022 ! ! D11 D(15,2,3,4) -179.8175 D2E/DX2 = 0.0219 ! ! D12 D(15,2,3,16) 0.3264 D2E/DX2 = 0.0218 ! ! D13 D(2,3,4,5) -0.0164 D2E/DX2 = 0.0202 ! ! D14 D(2,3,4,7) -178.1401 D2E/DX2 = 0.0205 ! ! D15 D(16,3,4,5) 179.8425 D2E/DX2 = 0.0198 ! ! D16 D(16,3,4,7) 1.7188 D2E/DX2 = 0.0199 ! ! D17 D(3,4,5,6) -0.214 D2E/DX2 = 0.0206 ! ! D18 D(3,4,5,10) -176.7589 D2E/DX2 = 0.021 ! ! D19 D(7,4,5,6) 177.8874 D2E/DX2 = 0.0222 ! ! D20 D(7,4,5,10) 1.3425 D2E/DX2 = 0.0223 ! ! D21 D(3,4,7,8) 1.7603 D2E/DX2 = 0.0213 ! ! D22 D(3,4,7,9) -178.6878 D2E/DX2 = 0.0215 ! ! D23 D(5,4,7,8) -176.2995 D2E/DX2 = 0.0211 ! ! D24 D(5,4,7,9) 3.2525 D2E/DX2 = 0.0201 ! ! D25 D(4,5,6,1) 0.1225 D2E/DX2 = 0.0222 ! ! D26 D(4,5,6,17) -179.8116 D2E/DX2 = 0.0219 ! ! D27 D(10,5,6,1) 176.8192 D2E/DX2 = 0.0227 ! ! D28 D(10,5,6,17) -3.1149 D2E/DX2 = 0.0221 ! ! D29 D(4,5,10,11) -72.8109 D2E/DX2 = 0.0242 ! ! D30 D(6,5,10,11) 110.5435 D2E/DX2 = 0.0251 ! ! D31 D(4,7,8,18) -179.5473 D2E/DX2 = 0.0277 ! ! D32 D(9,7,8,18) 0.8749 D2E/DX2 = 0.0285 ! ! D33 D(5,10,11,12) -11.1836 D2E/DX2 = 0.0242 ! ! D34 D(5,10,11,13) 169.1817 D2E/DX2 = 0.0234 ! ! D35 D(10,11,13,19) 165.4173 D2E/DX2 = 0.0122 ! ! D36 D(10,11,13,20) -75.4704 D2E/DX2 = 0.0136 ! ! D37 D(10,11,13,21) 42.2565 D2E/DX2 = 0.0142 ! ! D38 D(12,11,13,19) -14.1952 D2E/DX2 = 0.0136 ! ! D39 D(12,11,13,20) 104.9172 D2E/DX2 = 0.0125 ! ! D40 D(12,11,13,21) -137.3559 D2E/DX2 = 0.012 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 103 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:29:27 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967708 -2.324931 0.111449 2 6 0 -2.806065 -1.250699 -0.233661 3 6 0 -2.288649 0.049490 -0.266636 4 6 0 -0.930735 0.309253 0.034406 5 6 0 -0.098004 -0.789908 0.374111 6 6 0 -0.618298 -2.093265 0.411811 7 6 0 -0.411911 1.709386 0.032850 8 8 0 -1.387134 2.620895 -0.241765 9 8 0 0.738941 2.056693 0.253345 10 8 0 1.221864 -0.619979 0.745621 11 6 0 2.154781 -0.277351 -0.234703 12 8 0 1.906575 -0.313370 -1.415160 13 6 0 3.452274 0.112455 0.419828 14 1 0 -2.364392 -3.351187 0.143820 15 1 0 -3.864783 -1.426930 -0.474753 16 1 0 -2.935612 0.897848 -0.527112 17 1 0 0.058852 -2.915864 0.682407 18 1 0 -0.931584 3.490487 -0.222632 19 1 0 4.259503 0.129839 -0.332622 20 1 0 3.319667 1.127507 0.845413 21 1 0 3.702266 -0.572181 1.252425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405674 0.000000 3 C 2.425660 1.399749 0.000000 4 C 2.831991 2.454012 1.414933 0.000000 5 C 2.433327 2.813416 2.431887 1.420210 0.000000 6 C 1.401710 2.431640 2.800314 2.451967 1.403876 7 C 4.324627 3.816426 2.523310 1.493169 2.541942 8 O 4.992297 4.123430 2.724972 2.372396 3.697937 9 O 5.152156 4.872687 3.669543 2.426787 2.969545 10 O 3.671840 4.192972 3.714371 2.450098 1.381646 11 C 4.615985 5.055432 4.455549 3.152290 2.389227 12 O 4.624606 4.948081 4.364709 3.246418 2.728904 13 C 5.950811 6.438326 5.782161 4.404321 3.663444 14 H 1.100730 2.179361 3.426195 3.932705 3.427784 15 H 2.179205 1.100030 2.169637 3.447058 3.913437 16 H 3.425041 2.172360 1.098235 2.163626 3.422388 17 H 2.186810 3.437980 3.899329 3.435195 2.153913 18 H 5.916439 5.098298 3.699192 3.191602 4.401448 19 H 6.708297 7.199857 6.548978 5.206291 4.509243 20 H 6.357229 6.659193 5.818245 4.403769 3.947034 21 H 6.043390 6.710232 6.211690 4.870852 3.906519 6 7 8 9 10 6 C 0.000000 7 C 3.827057 0.000000 8 O 4.820952 1.362835 0.000000 9 O 4.369137 1.222170 2.254695 0.000000 10 O 2.380798 2.933122 4.276104 2.764077 0.000000 11 C 3.377202 3.256781 4.576575 2.773185 1.395981 12 O 3.588988 3.400538 4.564569 3.124816 2.287315 13 C 4.629776 4.199032 5.490887 3.342148 2.370090 14 H 2.168647 5.425302 6.063784 6.236011 4.547846 15 H 3.430693 4.692170 4.751622 5.818936 5.292869 16 H 3.898496 2.709468 2.334117 3.931205 4.605242 17 H 1.099284 4.694303 5.796609 5.037156 2.574429 18 H 5.628406 1.872872 0.981877 2.252326 4.740336 19 H 5.411961 4.944760 6.172368 4.055920 3.309394 20 H 5.105776 3.863097 5.056296 2.806078 2.732112 21 H 4.656996 4.859976 6.191150 4.085393 2.532100 11 12 13 14 15 11 C 0.000000 12 O 1.206806 0.000000 13 C 1.504609 2.436737 0.000000 14 H 5.478565 5.468081 6.775441 0.000000 15 H 6.133050 5.952559 7.530557 2.517254 0.000000 16 H 5.232465 5.069759 6.505276 4.339440 2.504134 17 H 3.492243 3.819273 4.555763 2.520257 4.353258 18 H 4.870565 4.893526 5.571540 6.999695 5.731336 19 H 2.145984 2.627659 1.103677 7.498035 8.273316 20 H 2.120669 3.030370 1.108620 7.270451 7.738494 21 H 2.166376 3.226065 1.106544 6.764335 7.808583 16 17 18 19 20 16 H 0.000000 17 H 4.997414 0.000000 18 H 3.290990 6.545334 0.000000 19 H 7.238601 5.286972 6.184937 0.000000 20 H 6.408204 5.196954 4.979712 1.807319 0.000000 21 H 7.027742 4.369467 6.336690 1.820912 1.789128 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439088 -1.827036 -0.048906 2 6 0 3.020241 -0.572920 0.206774 3 6 0 2.223414 0.577682 0.184851 4 6 0 0.835947 0.507256 -0.083495 5 6 0 0.266015 -0.769508 -0.332583 6 6 0 1.066262 -1.922840 -0.315297 7 6 0 0.014529 1.752795 -0.142299 8 8 0 0.764256 2.874951 0.047428 9 8 0 -1.189359 1.818926 -0.342254 10 8 0 -1.065580 -0.923152 -0.667536 11 6 0 -2.031141 -0.738158 0.323540 12 8 0 -1.756681 -0.644254 1.494964 13 6 0 -3.396486 -0.690514 -0.306865 14 1 0 3.056488 -2.738241 -0.037531 15 1 0 4.096195 -0.492039 0.420892 16 1 0 2.667397 1.563963 0.375245 17 1 0 0.586852 -2.891463 -0.516193 18 1 0 0.123825 3.617397 -0.004581 19 1 0 -4.170942 -0.807821 0.470669 20 1 0 -3.505390 0.299997 -0.792732 21 1 0 -3.502722 -1.464110 -1.090896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1347921 0.7429805 0.4961728 Leave Link 202 at Tue Nov 11 01:29:27 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.8342870345 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2049 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7602 GePol: Maximum number of vertices in a tessera = 9 GePol: Cavity surface area = 202.146 Ang**2 GePol: Cavity volume = 202.734 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 534 Leave Link 301 at Tue Nov 11 01:29:28 2003, MaxMem= 12582912 cpu: 1.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69797086179 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:30:29 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:30:29 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the checkpoint file: test698.chk Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Nov 11 01:30:30 2003, MaxMem= 12582912 cpu: 0.7 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 40 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13970D-09 Emax= 0.70533D-09 E= -648.289495357697 DIIS: error= 1.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.289495357697 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 1.77D-03 EMaxC= 1.00D-01 BMatC= 7.86D-04 BMatP= 7.86D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.147 Goal= None Shift= 0.000 GapD= 0.147 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.54D-04 MaxDP=2.20D-02 OVMax= 2.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.51D-04 CP: 1.00D+00 QIter: Polarization charges converged after 35 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14622D-09 Emax= 0.70684D-09 E= -648.289748816521 Delta-E= -0.000253458824 Rises=F Damp=F DIIS: error= 2.56D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.289748816521 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 2.56D-03 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 7.86D-04 IDIUse=3 WtCom= 1.65D-01 WtEn= 8.35D-01 Coeff-Com: 0.648D+00 0.352D+00 Coeff-En: 0.455D+00 0.545D+00 Coeff: 0.487D+00 0.513D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.68D-04 MaxDP=1.45D-02 DE=-2.53D-04 OVMax= 2.10D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.95D-04 CP: 1.00D+00 7.69D-01 QIter: Polarization charges converged after 35 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.99842D-10 Emax= 0.46194D-09 E= -648.290393180217 Delta-E= -0.000644363696 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.290393180217 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 7.86D-04 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: 0.190D+00 0.400D+00 0.410D+00 Coeff-En: 0.000D+00 0.418D+00 0.582D+00 Coeff: 0.339D-01 0.415D+00 0.552D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=8.03D-03 DE=-6.44D-04 OVMax= 1.23D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 8.26D-01 5.43D-01 QIter: Polarization charges converged after 32 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.29682D-09 Emax= 0.86912D-09 E= -648.291357672430 Delta-E= -0.000964492213 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291357672430 IErMin= 4 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 7.86D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.546D-01 0.229D+00 0.346D+00 0.370D+00 Coeff-En: 0.000D+00 0.000D+00 0.170D+00 0.830D+00 Coeff: 0.540D-01 0.227D+00 0.344D+00 0.375D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.55D-05 MaxDP=2.68D-03 DE=-9.64D-04 OVMax= 4.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.11D-05 CP: 1.00D+00 8.36D-01 6.29D-01 4.49D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15734D-09 Emax= 0.94985D-09 E= -648.291529321315 Delta-E= -0.000171648885 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291529321315 IErMin= 5 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.168D-01 0.112D+00 0.193D+00 0.272D+00 0.406D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.692D-02 0.993D+00 Coeff: 0.168D-01 0.112D+00 0.193D+00 0.271D+00 0.407D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=7.02D-04 DE=-1.72D-04 OVMax= 1.50D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 8.37D-01 6.34D-01 5.06D-01 5.21D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18181D-09 Emax= 0.78068D-09 E= -648.291541808876 Delta-E= -0.000012487561 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291541808876 IErMin= 6 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03 0.275D-01 0.510D-01 0.965D-01 0.225D+00 0.599D+00 Coeff: 0.672D-03 0.275D-01 0.510D-01 0.965D-01 0.225D+00 0.599D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=1.35D-04 DE=-1.25D-05 OVMax= 2.11D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 8.38D-01 6.34D-01 5.12D-01 5.75D-01 CP: 7.07D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12446D-09 Emax= 0.50780D-09 E= -648.291542369399 Delta-E= -0.000000560522 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291542369399 IErMin= 7 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 6.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-03 0.101D-01 0.185D-01 0.431D-01 0.117D+00 0.392D+00 Coeff-Com: 0.420D+00 Coeff: -0.606D-03 0.101D-01 0.185D-01 0.431D-01 0.117D+00 0.392D+00 Coeff: 0.420D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=7.52D-05 DE=-5.61D-07 OVMax= 9.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 8.38D-01 6.33D-01 5.12D-01 5.71D-01 CP: 7.32D-01 5.37D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18180D-09 Emax= 0.78046D-09 E= -648.291542453794 Delta-E= -0.000000084395 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291542453794 IErMin= 8 ErrMin= 7.09D-06 ErrMax= 7.09D-06 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-03 0.300D-02 0.468D-02 0.140D-01 0.425D-01 0.164D+00 Coeff-Com: 0.293D+00 0.479D+00 Coeff: -0.341D-03 0.300D-02 0.468D-02 0.140D-01 0.425D-01 0.164D+00 Coeff: 0.293D+00 0.479D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=3.01D-05 DE=-8.44D-08 OVMax= 4.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 8.38D-01 6.33D-01 5.13D-01 5.72D-01 CP: 7.36D-01 5.87D-01 5.27D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17798D-09 Emax= 0.80007D-09 E= -648.291542465376 Delta-E= -0.000000011583 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291542465376 IErMin= 9 ErrMin= 2.97D-06 ErrMax= 2.97D-06 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.866D-03 0.104D-02 0.496D-02 0.169D-01 0.718D-01 Coeff-Com: 0.163D+00 0.341D+00 0.401D+00 Coeff: -0.194D-03 0.866D-03 0.104D-02 0.496D-02 0.169D-01 0.718D-01 Coeff: 0.163D+00 0.341D+00 0.401D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=9.09D-06 DE=-1.16D-08 OVMax= 1.41D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 8.38D-01 6.33D-01 5.13D-01 5.74D-01 CP: 7.36D-01 5.93D-01 5.96D-01 5.11D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22605D-09 Emax= 0.83207D-09 E= -648.291542467871 Delta-E= -0.000000002494 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291542467871 IErMin=10 ErrMin= 5.35D-07 ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 2.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-04 0.167D-03 0.111D-03 0.111D-02 0.421D-02 0.194D-01 Coeff-Com: 0.523D-01 0.121D+00 0.217D+00 0.585D+00 Coeff: -0.571D-04 0.167D-03 0.111D-03 0.111D-02 0.421D-02 0.194D-01 Coeff: 0.523D-01 0.121D+00 0.217D+00 0.585D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.19D-08 MaxDP=2.12D-06 DE=-2.49D-09 OVMax= 3.37D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 1.00D+00 8.38D-01 6.33D-01 5.13D-01 5.73D-01 CP: 7.37D-01 5.96D-01 5.96D-01 5.51D-01 7.30D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.35605D-09 Emax= 0.73260D-09 E= -648.291542467945 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -648.291542467945 IErMin=11 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-04-0.439D-05-0.511D-04 0.116D-03 0.680D-03 0.370D-02 Coeff-Com: 0.134D-01 0.352D-01 0.894D-01 0.360D+00 0.497D+00 Coeff: -0.168D-04-0.439D-05-0.511D-04 0.116D-03 0.680D-03 0.370D-02 Coeff: 0.134D-01 0.352D-01 0.894D-01 0.360D+00 0.497D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.03D-06 DE=-7.37D-11 OVMax= 1.11D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 8.38D-01 6.33D-01 5.13D-01 5.74D-01 CP: 7.37D-01 5.97D-01 5.97D-01 5.62D-01 7.48D-01 CP: 6.21D-01 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21610D-09 Emax= 0.82264D-09 E= -648.291542467984 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 4.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -648.291542467984 IErMin=12 ErrMin= 4.66D-08 ErrMax= 4.66D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-05-0.202D-04-0.453D-04-0.371D-04 0.322D-04 0.521D-03 Coeff-Com: 0.343D-02 0.108D-01 0.338D-01 0.162D+00 0.281D+00 0.509D+00 Coeff: -0.487D-05-0.202D-04-0.453D-04-0.371D-04 0.322D-04 0.521D-03 Coeff: 0.343D-02 0.108D-01 0.338D-01 0.162D+00 0.281D+00 0.509D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.91D-09 MaxDP=2.19D-07 DE=-3.92D-11 OVMax= 3.78D-07 QIter: Polarization charges converged after 11 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21140D-09 Emax= 0.88555D-09 Error on total polarization charges = 0.01995 SCF Done: E(RB-VWN5+P8) = -648.291542468 A.U. after 12 cycles Convg = 0.6914D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417727858454D+02 PE=-3.075660135821D+03 EE= 1.004761520473D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.273622 (a.u.) = -648.291542 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277257 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.25 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.23 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 8.96 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.45 0.001 -0.13 1.64 -1.03 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.06 0.005 -0.09 1.46 -0.97 4 C4 2.77 0.005 -0.03 0.65 -0.24 5 C5 2.81 0.000 0.00 0.61 -0.27 6 C6 9.77 0.004 -0.11 1.60 -0.90 7 C7 6.68 -0.023 0.02 1.19 -0.70 8 O8 11.78 0.054 -0.36 1.77 -1.28 9 O9 9.90 0.107 -1.33 1.91 -1.13 10 O10 5.54 0.048 -0.40 1.04 -0.56 11 C11 3.35 -0.011 -0.01 0.76 -0.30 12 O12 14.89 0.158 -3.00 2.32 -1.54 13 C13 14.81 -0.018 -0.03 2.17 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.53 -0.044 -0.44 0.92 -0.82 16 H16 4.54 -0.034 -0.22 0.78 -0.58 17 H17 6.07 -0.046 -0.38 0.92 -0.81 18 H18 6.46 -0.117 -2.13 1.16 -0.91 19 H19 5.49 -0.033 -0.12 0.93 -0.74 20 H20 3.96 -0.028 -0.07 0.88 -0.53 21 H21 5.31 -0.035 -0.24 0.93 -0.76 Added spheres: 42.95 0.025 -1.57 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291542468 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 01:35:16 2003, MaxMem= 12582912 cpu: 285.2 (Enter /mf/frisch/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.83553 -18.82733 -18.78213 -18.77877 -10.04920 Alpha occ. eigenvalues -- -10.04916 -9.99603 -9.94685 -9.93736 -9.93687 Alpha occ. eigenvalues -- -9.93241 -9.93020 -9.92265 -1.01773 -1.00764 Alpha occ. eigenvalues -- -0.93977 -0.92162 -0.78970 -0.70633 -0.70224 Alpha occ. eigenvalues -- -0.66328 -0.60671 -0.57443 -0.56017 -0.50890 Alpha occ. eigenvalues -- -0.47451 -0.44454 -0.44278 -0.43894 -0.43408 Alpha occ. eigenvalues -- -0.41985 -0.41121 -0.40168 -0.39480 -0.36874 Alpha occ. eigenvalues -- -0.36129 -0.35712 -0.34441 -0.33729 -0.33106 Alpha occ. eigenvalues -- -0.32252 -0.29037 -0.28201 -0.25189 -0.24900 Alpha occ. eigenvalues -- -0.24298 -0.23463 Alpha virt. eigenvalues -- -0.09396 -0.05738 -0.03911 0.00154 0.04291 Alpha virt. eigenvalues -- 0.06123 0.06744 0.08939 0.09646 0.10452 Alpha virt. eigenvalues -- 0.11677 0.12519 0.13120 0.14359 0.17034 Alpha virt. eigenvalues -- 0.18846 0.19442 0.21344 0.23149 0.24744 Alpha virt. eigenvalues -- 0.25734 0.27105 0.28904 0.30876 0.31354 Alpha virt. eigenvalues -- 0.35509 0.36082 0.39013 0.40016 0.40430 Alpha virt. eigenvalues -- 0.41684 0.42817 0.43559 0.43838 0.45166 Alpha virt. eigenvalues -- 0.46590 0.47575 0.48281 0.49061 0.51449 Alpha virt. eigenvalues -- 0.51908 0.53141 0.54541 0.56247 0.56936 Alpha virt. eigenvalues -- 0.57867 0.58958 0.59570 0.61056 0.61288 Alpha virt. eigenvalues -- 0.61628 0.61972 0.62981 0.65602 0.65951 Alpha virt. eigenvalues -- 0.66658 0.67406 0.69517 0.71240 0.72710 Alpha virt. eigenvalues -- 0.74323 0.76401 0.78878 0.82606 0.83524 Alpha virt. eigenvalues -- 0.87529 0.88912 0.91893 0.93889 0.94993 Alpha virt. eigenvalues -- 1.00865 1.02761 1.03767 1.07164 1.10670 Alpha virt. eigenvalues -- 1.12994 1.13552 1.14602 1.15916 1.17802 Alpha virt. eigenvalues -- 1.19530 1.20683 1.21060 1.23999 1.25554 Alpha virt. eigenvalues -- 1.26442 1.28836 1.30937 1.33745 1.40721 Alpha virt. eigenvalues -- 1.43999 1.44599 1.47147 1.50133 1.52186 Alpha virt. eigenvalues -- 1.54804 1.56218 1.57473 1.58891 1.60184 Alpha virt. eigenvalues -- 1.61956 1.63352 1.63926 1.65886 1.67108 Alpha virt. eigenvalues -- 1.67403 1.69940 1.70462 1.71434 1.73187 Alpha virt. eigenvalues -- 1.73235 1.75800 1.77145 1.81304 1.81594 Alpha virt. eigenvalues -- 1.85147 1.86415 1.86769 1.89311 1.92668 Alpha virt. eigenvalues -- 1.92853 1.95379 1.98425 2.01814 2.02692 Alpha virt. eigenvalues -- 2.06534 2.07347 2.07635 2.13533 2.14195 Alpha virt. eigenvalues -- 2.17292 2.19723 2.20862 2.23004 2.23422 Alpha virt. eigenvalues -- 2.25898 2.29258 2.36587 2.38932 2.41570 Alpha virt. eigenvalues -- 2.42105 2.46779 2.49509 2.50742 2.54279 Alpha virt. eigenvalues -- 2.55242 2.56453 2.59633 2.62033 2.62328 Alpha virt. eigenvalues -- 2.64722 2.68571 2.71937 2.72328 2.77961 Alpha virt. eigenvalues -- 2.78916 2.81684 2.82812 2.84530 2.87238 Alpha virt. eigenvalues -- 2.90683 2.94798 2.99531 3.03739 3.06344 Alpha virt. eigenvalues -- 3.08784 3.11932 3.20247 3.30491 3.36601 Alpha virt. eigenvalues -- 3.45989 3.49927 3.52532 3.57765 3.68887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259650 0.163965 0.130805 -0.170692 0.155070 0.154506 2 C 0.163965 5.224950 0.196001 0.114339 -0.175927 0.126753 3 C 0.130805 0.196001 5.243533 0.169819 0.087331 -0.142161 4 C -0.170692 0.114339 0.169819 5.946148 0.154396 0.066315 5 C 0.155070 -0.175927 0.087331 0.154396 5.254915 0.245929 6 C 0.154506 0.126753 -0.142161 0.066315 0.245929 5.226334 7 C -0.002489 0.017724 -0.053992 0.107116 -0.095821 0.017751 8 O -0.000026 0.001255 0.012257 -0.161900 0.001312 0.000000 9 O -0.000039 -0.000006 0.003931 -0.114830 -0.001868 0.000744 10 O 0.006309 -0.000232 0.005094 -0.073574 0.316848 -0.055378 11 C 0.000200 0.000010 0.000288 -0.009303 -0.028417 -0.009607 12 O -0.000282 0.000071 -0.001006 0.005288 0.018703 -0.002105 13 C 0.000012 0.000000 0.000022 0.001805 0.006157 -0.001156 14 H 0.443526 -0.072056 0.014107 -0.001853 0.014888 -0.067244 15 H -0.075013 0.450103 -0.071434 0.015558 -0.001525 0.014047 16 H 0.014336 -0.066513 0.442696 -0.065437 0.015096 -0.001947 17 H -0.076965 0.014791 -0.002596 0.021378 -0.074792 0.445802 18 H 0.000006 -0.000020 -0.001301 0.020085 -0.000004 0.000003 19 H -0.000001 0.000000 -0.000001 -0.000073 -0.000106 0.000053 20 H 0.000000 0.000000 -0.000006 -0.000132 -0.000262 -0.000010 21 H 0.000004 0.000000 -0.000002 -0.000074 -0.000069 0.000123 7 8 9 10 11 12 1 C -0.002489 -0.000026 -0.000039 0.006309 0.000200 -0.000282 2 C 0.017724 0.001255 -0.000006 -0.000232 0.000010 0.000071 3 C -0.053992 0.012257 0.003931 0.005094 0.000288 -0.001006 4 C 0.107116 -0.161900 -0.114830 -0.073574 -0.009303 0.005288 5 C -0.095821 0.001312 -0.001868 0.316848 -0.028417 0.018703 6 C 0.017751 0.000000 0.000744 -0.055378 -0.009607 -0.002105 7 C 4.762096 0.453232 0.700543 -0.006395 0.000900 -0.000071 8 O 0.453232 7.612043 -0.075511 -0.000009 0.000117 -0.000002 9 O 0.700543 -0.075511 7.679043 -0.006750 0.028958 -0.003376 10 O -0.006395 -0.000009 -0.006750 7.951487 0.273279 -0.080344 11 C 0.000900 0.000117 0.028958 0.273279 4.566210 0.674856 12 O -0.000071 -0.000002 -0.003376 -0.080344 0.674856 7.678660 13 C -0.002389 -0.000013 -0.010375 -0.095954 0.387158 -0.074260 14 H 0.000024 0.000000 0.000000 -0.000092 -0.000013 0.000000 15 H -0.000193 -0.000020 0.000001 0.000005 0.000001 0.000000 16 H -0.022258 0.017246 0.000306 -0.000066 -0.000030 0.000001 17 H -0.000061 0.000001 0.000012 -0.000718 -0.000186 -0.000027 18 H -0.009370 0.302651 0.008105 0.000026 -0.000057 -0.000003 19 H 0.000090 0.000000 0.000079 0.004845 -0.002517 0.005532 20 H -0.000168 0.000022 0.011261 0.000444 0.005207 0.000190 21 H 0.000131 0.000000 0.000155 0.006784 0.000202 0.002537 13 14 15 16 17 18 1 C 0.000012 0.443526 -0.075013 0.014336 -0.076965 0.000006 2 C 0.000000 -0.072056 0.450103 -0.066513 0.014791 -0.000020 3 C 0.000022 0.014107 -0.071434 0.442696 -0.002596 -0.001301 4 C 0.001805 -0.001853 0.015558 -0.065437 0.021378 0.020085 5 C 0.006157 0.014888 -0.001525 0.015096 -0.074792 -0.000004 6 C -0.001156 -0.067244 0.014047 -0.001947 0.445802 0.000003 7 C -0.002389 0.000024 -0.000193 -0.022258 -0.000061 -0.009370 8 O -0.000013 0.000000 -0.000020 0.017246 0.000001 0.302651 9 O -0.010375 0.000000 0.000001 0.000306 0.000012 0.008105 10 O -0.095954 -0.000092 0.000005 -0.000066 -0.000718 0.000026 11 C 0.387158 -0.000013 0.000001 -0.000030 -0.000186 -0.000057 12 O -0.074260 0.000000 0.000000 0.000001 -0.000027 -0.000003 13 C 4.745539 0.000000 0.000000 0.000000 -0.000390 -0.000002 14 H 0.000000 0.647467 -0.011373 -0.000258 -0.012216 0.000000 15 H 0.000000 -0.011373 0.653422 -0.011820 -0.000215 -0.000002 16 H 0.000000 -0.000258 -0.011820 0.646252 0.000019 -0.000524 17 H -0.000390 -0.012216 -0.000215 0.000019 0.658996 0.000000 18 H -0.000002 0.000000 -0.000002 -0.000524 0.000000 0.461289 19 H 0.357875 0.000000 0.000000 0.000000 0.000006 0.000000 20 H 0.350222 0.000000 0.000000 0.000000 0.000011 0.000001 21 H 0.351395 0.000000 0.000000 0.000000 0.000083 0.000000 19 20 21 1 C -0.000001 0.000000 0.000004 2 C 0.000000 0.000000 0.000000 3 C -0.000001 -0.000006 -0.000002 4 C -0.000073 -0.000132 -0.000074 5 C -0.000106 -0.000262 -0.000069 6 C 0.000053 -0.000010 0.000123 7 C 0.000090 -0.000168 0.000131 8 O 0.000000 0.000022 0.000000 9 O 0.000079 0.011261 0.000155 10 O 0.004845 0.000444 0.006784 11 C -0.002517 0.005207 0.000202 12 O 0.005532 0.000190 0.002537 13 C 0.357875 0.350222 0.351395 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000006 0.000011 0.000083 18 H 0.000000 0.000001 0.000000 19 H 0.593236 -0.010263 -0.014710 20 H -0.010263 0.569629 -0.008359 21 H -0.014710 -0.008359 0.583833 Mulliken atomic charges: 1 1 C -0.002882 2 C 0.004792 3 C -0.033385 4 C -0.024378 5 C 0.108147 6 C -0.018751 7 C 0.133601 8 O -0.162657 9 O -0.220386 10 O -0.245613 11 C 0.112743 12 O -0.224361 13 C -0.015648 14 H 0.045094 15 H 0.038459 16 H 0.032902 17 H 0.027067 18 H 0.219116 19 H 0.065955 20 H 0.082214 21 H 0.077969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042213 2 C 0.043251 3 C -0.000483 4 C -0.024378 5 C 0.108147 6 C 0.008316 7 C 0.133601 8 O 0.056459 9 O -0.220386 10 O -0.245613 11 C 0.112743 12 O -0.224361 13 C 0.210490 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): = 2263.0501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9571 Y= -0.1675 Z= -1.6857 Tot= 2.5884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1196 YY= -58.9366 ZZ= -80.2473 XY= -0.4149 XZ= 4.4430 YZ= 2.4612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6483 YY= 7.8312 ZZ= -13.4795 XY= -0.4149 XZ= 4.4430 YZ= 2.4612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8631 YYY= 39.8453 ZZZ= -5.8645 XYY= 1.7887 XXY= -16.6946 XXZ= -1.9892 XZZ= -3.0800 YZZ= 10.0104 YYZ= -1.5470 XYZ= -3.1927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1483.8969 YYYY= -737.6455 ZZZZ= -202.2896 XXXY= 11.5840 XXXZ= 33.4809 YYYX= -23.8407 YYYZ= 7.0817 ZZZX= 10.3379 ZZZY= 1.5111 XXYY= -432.8089 XXZZ= -341.1692 YYZZ= -201.8242 XXYZ= 7.0019 YYXZ= -1.5279 ZZXY= 4.3133 N-N= 7.808342870345D+02 E-N=-3.075660133671D+03 KE= 6.417727858454D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 01:35:18 2003, MaxMem= 12582912 cpu: 1.4 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 01:35:41 2003, MaxMem= 12582912 cpu: 23.2 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:35:41 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:36:11 2003, MaxMem= 12582912 cpu: 29.6 (Enter /mf/frisch/g03/l716.exe) Dipole = 7.69997160D-01-6.59057939D-02-6.63187206D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000606874 -0.000785898 -0.000081702 2 6 -0.000731784 0.000130007 -0.000209853 3 6 -0.000280988 0.000748241 -0.000145432 4 6 0.001627716 0.000423742 0.000076070 5 6 -0.004003897 -0.001416090 -0.000981254 6 6 0.001827956 0.000085723 0.000367962 7 6 -0.010499171 0.002452887 -0.001771239 8 8 0.004715363 -0.005180548 0.001152126 9 8 0.005556990 0.000342336 0.000787943 10 8 0.004508540 0.001275491 -0.002862275 11 6 0.002519141 0.000069893 0.012995802 12 8 -0.002703938 -0.000357396 -0.007543441 13 6 -0.000945013 -0.000785837 -0.001674797 14 1 0.000077623 -0.000006316 0.000023104 15 1 -0.000071378 0.000027268 0.000053757 16 1 -0.000487848 -0.000311017 -0.000071758 17 1 -0.000142280 -0.000537067 0.000123603 18 1 -0.001005921 0.003662568 -0.000364481 19 1 0.000454332 0.000052420 0.000183521 20 1 0.000304278 0.000147434 0.000139754 21 1 -0.000112848 -0.000037840 -0.000197410 ------------------------------------------------------------------- Cartesian Forces: Max 0.012995802 RMS 0.002869342 Leave Link 716 at Tue Nov 11 01:36:11 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007940078 RMS 0.001513234 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00222 0.00783 0.01342 0.01735 0.01962 Eigenvalues --- 0.02070 0.02087 0.02120 0.02134 0.02144 Eigenvalues --- 0.02159 0.02166 0.02239 0.03891 0.04810 Eigenvalues --- 0.07278 0.07374 0.07704 0.14884 0.15875 Eigenvalues --- 0.15991 0.16000 0.16001 0.16001 0.16050 Eigenvalues --- 0.16587 0.20393 0.21998 0.22559 0.24140 Eigenvalues --- 0.24692 0.24890 0.25053 0.25589 0.26261 Eigenvalues --- 0.30911 0.32833 0.33334 0.33987 0.34196 Eigenvalues --- 0.34616 0.34928 0.34947 0.35016 0.36031 Eigenvalues --- 0.38423 0.41503 0.42969 0.44916 0.45757 Eigenvalues --- 0.46282 0.46904 0.49353 0.51368 0.52882 Eigenvalues --- 0.93625 0.956531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.86798652D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05042979 RMS(Int)= 0.00069881 Iteration 2 RMS(Cart)= 0.00135760 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65634 0.00065 0.00000 0.00220 0.00220 2.65854 R2 2.64885 0.00091 0.00000 0.00326 0.00326 2.65211 R3 2.08008 -0.00002 0.00000 0.00036 0.00036 2.08044 R4 2.64514 0.00054 0.00000 0.00194 0.00194 2.64708 R5 2.07876 0.00005 0.00000 0.00072 0.00072 2.07948 R6 2.67384 0.00123 0.00000 0.00342 0.00342 2.67726 R7 2.07536 0.00006 0.00000 0.00100 0.00100 2.07637 R8 2.68381 0.00193 0.00000 0.00043 0.00043 2.68424 R9 2.82168 0.00076 0.00000 0.00344 0.00344 2.82512 R10 2.65294 0.00035 0.00000 0.00038 0.00038 2.65332 R11 2.61093 0.00418 0.00000 0.01664 0.01664 2.62758 R12 2.07734 0.00035 0.00000 0.00107 0.00107 2.07841 R13 2.57539 -0.00382 0.00000 -0.01136 -0.01136 2.56402 R14 2.30957 0.00547 0.00000 0.00573 0.00573 2.31530 R15 1.85548 0.00277 0.00000 0.00488 0.00488 1.86036 R16 2.63802 -0.00332 0.00000 -0.01454 -0.01454 2.62348 R17 2.28053 0.00794 0.00000 0.01078 0.01078 2.29132 R18 2.84330 -0.00108 0.00000 -0.00304 -0.00304 2.84026 R19 2.08565 0.00020 0.00000 0.00122 0.00122 2.08686 R20 2.09499 0.00016 0.00000 0.00103 0.00103 2.09602 R21 2.09107 -0.00015 0.00000 0.00022 0.00022 2.09128 A1 2.09493 0.00004 0.00000 -0.00073 -0.00073 2.09420 A2 2.09993 0.00006 0.00000 0.00109 0.00109 2.10103 A3 2.08832 -0.00011 0.00000 -0.00035 -0.00035 2.08796 A4 2.08883 0.00013 0.00000 0.00103 0.00103 2.08986 A5 2.10063 -0.00004 0.00000 -0.00002 -0.00002 2.10061 A6 2.09372 -0.00009 0.00000 -0.00101 -0.00101 2.09271 A7 2.11796 0.00024 0.00000 0.00103 0.00103 2.11899 A8 2.10059 -0.00073 0.00000 -0.00503 -0.00503 2.09557 A9 2.06462 0.00048 0.00000 0.00400 0.00400 2.06863 A10 2.06181 -0.00067 0.00000 -0.00452 -0.00452 2.05729 A11 2.10063 -0.00112 0.00000 -0.00255 -0.00255 2.09807 A12 2.12027 0.00179 0.00000 0.00701 0.00700 2.12727 A13 2.10324 0.00029 0.00000 0.00599 0.00600 2.10924 A14 2.12852 0.00173 0.00000 0.00113 0.00113 2.12965 A15 2.04992 -0.00202 0.00000 -0.00729 -0.00729 2.04263 A16 2.09956 -0.00004 0.00000 -0.00283 -0.00283 2.09674 A17 2.12008 -0.00044 0.00000 -0.00285 -0.00285 2.11723 A18 2.06354 0.00048 0.00000 0.00568 0.00567 2.06921 A19 1.95922 0.00013 0.00000 0.00089 0.00089 1.96011 A20 2.20616 -0.00150 0.00000 -0.00941 -0.00941 2.19674 A21 2.11778 0.00136 0.00000 0.00851 0.00850 2.12629 A22 1.83011 0.00487 0.00000 0.03285 0.03285 1.86296 A23 2.07118 0.00165 0.00000 0.00171 0.00171 2.07289 A24 2.14378 -0.00241 0.00000 -0.00608 -0.00608 2.13770 A25 1.91176 0.00237 0.00000 0.01189 0.01188 1.92364 A26 2.22763 0.00004 0.00000 -0.00583 -0.00583 2.22180 A27 1.91582 0.00065 0.00000 0.00207 0.00205 1.91788 A28 1.87660 0.00048 0.00000 0.01093 0.01092 1.88752 A29 1.94105 -0.00046 0.00000 -0.00341 -0.00341 1.93764 A30 1.91217 -0.00036 0.00000 -0.00454 -0.00456 1.90761 A31 1.93637 -0.00023 0.00000 -0.00302 -0.00302 1.93335 A32 1.88039 -0.00008 0.00000 -0.00173 -0.00173 1.87866 D1 -0.00750 0.00001 0.00000 -0.00202 -0.00201 -0.00951 D2 3.13681 0.00005 0.00000 0.00010 0.00011 3.13691 D3 3.13815 -0.00002 0.00000 -0.00523 -0.00522 3.13293 D4 -0.00073 0.00001 0.00000 -0.00311 -0.00311 -0.00383 D5 0.00354 -0.00001 0.00000 -0.00194 -0.00193 0.00161 D6 -3.13924 -0.00007 0.00000 -0.00386 -0.00385 3.14009 D7 3.14110 0.00003 0.00000 0.00125 0.00126 -3.14083 D8 -0.00168 -0.00003 0.00000 -0.00067 -0.00066 -0.00234 D9 0.00589 -0.00001 0.00000 0.00475 0.00475 0.01064 D10 -3.13319 0.00001 0.00000 0.00198 0.00199 -3.13120 D11 -3.13841 -0.00004 0.00000 0.00264 0.00264 -3.13576 D12 0.00570 -0.00002 0.00000 -0.00012 -0.00012 0.00558 D13 -0.00029 0.00000 0.00000 -0.00343 -0.00343 -0.00371 D14 -3.10913 0.00004 0.00000 -0.00127 -0.00128 -3.11041 D15 3.13884 -0.00002 0.00000 -0.00073 -0.00072 3.13812 D16 0.03000 0.00001 0.00000 0.00143 0.00143 0.03142 D17 -0.00374 0.00001 0.00000 -0.00058 -0.00059 -0.00432 D18 -3.08503 0.00018 0.00000 0.00296 0.00297 -3.08206 D19 3.10472 -0.00009 0.00000 -0.00296 -0.00296 3.10176 D20 0.02343 0.00008 0.00000 0.00059 0.00059 0.02402 D21 0.03072 -0.00007 0.00000 0.04723 0.04722 0.07794 D22 -3.11869 0.00019 0.00000 0.04505 0.04505 -3.07364 D23 -3.07701 0.00002 0.00000 0.04968 0.04968 -3.02732 D24 0.05677 0.00028 0.00000 0.04751 0.04752 0.10428 D25 0.00214 0.00000 0.00000 0.00324 0.00324 0.00538 D26 -3.13830 0.00006 0.00000 0.00511 0.00512 -3.13319 D27 3.08608 -0.00004 0.00000 0.00012 0.00012 3.08619 D28 -0.05436 0.00001 0.00000 0.00199 0.00199 -0.05237 D29 -1.27079 -0.00018 0.00000 -0.04220 -0.04219 -1.31298 D30 1.92935 -0.00008 0.00000 -0.03919 -0.03919 1.89015 D31 -3.13369 -0.00001 0.00000 -0.00136 -0.00137 -3.13506 D32 0.01527 -0.00024 0.00000 0.00077 0.00078 0.01605 D33 -0.19519 0.00109 0.00000 0.05778 0.05778 -0.13741 D34 2.95278 0.00148 0.00000 0.06197 0.06197 3.01475 D35 2.88708 -0.00034 0.00000 0.00117 0.00116 2.88824 D36 -1.31721 -0.00013 0.00000 0.00329 0.00330 -1.31390 D37 0.73752 -0.00019 0.00000 0.00589 0.00589 0.74341 D38 -0.24775 0.00008 0.00000 0.00561 0.00560 -0.24215 D39 1.83115 0.00030 0.00000 0.00774 0.00775 1.83890 D40 -2.39731 0.00024 0.00000 0.01034 0.01033 -2.38698 Item Value Threshold Converged? Maximum Force 0.007940 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.189263 0.001800 NO RMS Displacement 0.050307 0.001200 NO Predicted change in Energy=-4.023130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:36:22 2003, MaxMem= 12582912 cpu: 9.5 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947479 -2.320749 0.110894 2 6 0 -2.797969 -1.258468 -0.246068 3 6 0 -2.298827 0.049912 -0.280343 4 6 0 -0.944539 0.331744 0.025656 5 6 0 -0.102168 -0.757241 0.375184 6 6 0 -0.601860 -2.068636 0.419726 7 6 0 -0.449808 1.742485 0.019594 8 8 0 -1.445713 2.636521 -0.203658 9 8 0 0.708601 2.097693 0.201371 10 8 0 1.221499 -0.571933 0.758495 11 6 0 2.164063 -0.274684 -0.216470 12 8 0 1.907879 -0.306980 -1.401170 13 6 0 3.483524 0.058945 0.421285 14 1 0 -2.330732 -3.352097 0.149159 15 1 0 -3.852954 -1.449818 -0.493656 16 1 0 -2.960765 0.884779 -0.548897 17 1 0 0.081730 -2.882417 0.702805 18 1 0 -1.031737 3.529684 -0.196866 19 1 0 4.284091 0.038606 -0.339112 20 1 0 3.411568 1.079122 0.850601 21 1 0 3.711444 -0.638284 1.249912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406840 0.000000 3 C 2.428281 1.400777 0.000000 4 C 2.837054 2.457195 1.416743 0.000000 5 C 2.433019 2.811499 2.430334 1.420439 0.000000 6 C 1.403435 2.433629 2.803220 2.456532 1.404078 7 C 4.331423 3.819706 2.524606 1.494987 2.548711 8 O 4.992518 4.123267 2.724744 2.369759 3.695645 9 O 5.156121 4.874428 3.670161 2.425350 2.972912 10 O 3.676978 4.199596 3.722711 2.458741 1.390454 11 C 4.604164 5.058702 4.475134 3.176443 2.391384 12 O 4.604931 4.938076 4.368066 3.252706 2.720011 13 C 5.937599 6.452758 5.824770 4.454064 3.677699 14 H 1.100920 2.181238 3.429163 3.937953 3.427953 15 H 2.180559 1.100412 2.170254 3.450003 3.911897 16 H 3.426001 2.170648 1.098765 2.168207 3.423701 17 H 2.187125 3.439511 3.902843 3.441306 2.158130 18 H 5.929660 5.103762 3.704226 3.206858 4.423693 19 H 6.678437 7.200460 6.583190 5.249529 4.514738 20 H 6.389497 6.724981 5.911592 4.496085 3.993068 21 H 6.012609 6.707835 6.240084 4.911002 3.914452 6 7 8 9 10 6 C 0.000000 7 C 3.835084 0.000000 8 O 4.820706 1.356823 0.000000 9 O 4.373018 1.225205 2.257311 0.000000 10 O 2.383175 2.948859 4.281815 2.774951 0.000000 11 C 3.357579 3.310138 4.637431 2.814451 1.388286 12 O 3.566214 3.431846 4.620045 3.128716 2.281550 13 C 4.606187 4.297297 5.597484 3.450370 2.372440 14 H 2.170133 5.432258 6.063933 6.240231 4.551808 15 H 3.433193 4.694212 4.751534 5.820282 5.299872 16 H 3.901964 2.713622 2.341617 3.936789 4.617642 17 H 1.099848 4.705212 5.797709 5.044393 2.576919 18 H 5.648554 1.891977 0.984460 2.288661 4.776301 19 H 5.374832 5.043973 6.292707 4.161260 3.310131 20 H 5.118754 4.005103 5.208660 2.960577 2.744242 21 H 4.619492 4.949521 6.279608 4.195482 2.538842 11 12 13 14 15 11 C 0.000000 12 O 1.212513 0.000000 13 C 1.503003 2.436780 0.000000 14 H 5.459609 5.444454 6.746468 0.000000 15 H 6.136959 5.942799 7.545687 2.519730 0.000000 16 H 5.264857 5.084324 6.569026 4.339970 2.499879 17 H 3.461422 3.793996 4.505892 2.519344 4.354950 18 H 4.968575 4.981133 5.728501 7.011849 5.730862 19 H 2.146558 2.625600 1.104321 7.449239 8.273499 20 H 2.127839 3.041846 1.109167 7.287094 7.808703 21 H 2.162607 3.223483 1.106660 6.714487 7.805045 16 17 18 19 20 16 H 0.000000 17 H 5.001529 0.000000 18 H 3.292505 6.569950 0.000000 19 H 7.297119 5.222816 6.361280 0.000000 20 H 6.527097 5.177205 5.181255 1.805376 0.000000 21 H 7.076284 4.302358 6.477877 1.819643 1.788535 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352589 -1.919688 -0.050498 2 6 0 2.990187 -0.694542 0.217243 3 6 0 2.248714 0.493725 0.196882 4 6 0 0.858575 0.491977 -0.076373 5 6 0 0.234275 -0.757321 -0.335510 6 6 0 0.976624 -1.949062 -0.325247 7 6 0 0.100985 1.779647 -0.130684 8 8 0 0.910516 2.859671 0.007793 9 8 0 -1.108224 1.894831 -0.290915 10 8 0 -1.109035 -0.852470 -0.681668 11 6 0 -2.067687 -0.682357 0.307973 12 8 0 -1.781851 -0.592865 1.482909 13 6 0 -3.441598 -0.646886 -0.300408 14 1 0 2.926788 -2.858993 -0.045312 15 1 0 4.067875 -0.664999 0.437749 16 1 0 2.743174 1.454620 0.395569 17 1 0 0.456507 -2.894329 -0.538828 18 1 0 0.331793 3.654984 -0.033656 19 1 0 -4.204758 -0.773768 0.487635 20 1 0 -3.578309 0.340149 -0.787565 21 1 0 -3.550305 -1.423958 -1.080817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1216564 0.7413511 0.4921693 Leave Link 202 at Tue Nov 11 01:36:22 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0589123242 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2099 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7824 GePol: Maximum number of vertices in a tessera = 9 GePol: Cavity surface area = 202.577 Ang**2 GePol: Cavity volume = 203.897 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 462 Leave Link 301 at Tue Nov 11 01:36:24 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70964017950 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:37:24 2003, MaxMem= 12582912 cpu: 59.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:37:24 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585887700617 Leave Link 401 at Tue Nov 11 01:37:28 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 40 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21282D-09 Emax= 0.93758D-09 E= -648.281781602392 DIIS: error= 3.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.281781602392 IErMin= 1 ErrMin= 3.83D-03 ErrMax= 3.83D-03 EMaxC= 1.00D-01 BMatC= 8.48D-03 BMatP= 8.48D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.144 Goal= None Shift= 0.000 GapD= 0.144 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.06D-04 MaxDP=1.67D-02 OVMax= 2.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.06D-04 CP: 9.99D-01 QIter: Polarization charges converged after 32 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14682D-09 Emax= 0.70950D-09 E= -648.291555044837 Delta-E= -0.009773442446 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291555044837 IErMin= 2 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 8.48D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.540D-01 0.946D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.532D-01 0.947D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=1.54D-02 DE=-9.77D-03 OVMax= 1.89D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.68D-04 CP: 9.98D-01 9.10D-01 QIter: Polarization charges converged after 34 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13623D-09 Emax= 0.69558D-09 E= -648.290029493915 Delta-E= 0.001525550923 Rises=F Damp=F DIIS: error= 3.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291555044837 IErMin= 2 ErrMin= 1.50D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 2.33D-03 BMatP= 3.89D-04 IDIUse=3 WtCom= 1.40D-01 WtEn= 8.60D-01 Coeff-Com: -0.123D-02 0.715D+00 0.286D+00 Coeff-En: 0.000D+00 0.798D+00 0.202D+00 Coeff: -0.173D-03 0.786D+00 0.214D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=8.59D-03 DE= 1.53D-03 OVMax= 1.09D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 9.98D-01 9.47D-01 4.54D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17182D-09 Emax= 0.68781D-09 E= -648.291746486530 Delta-E= -0.001716992615 Rises=F Damp=F DIIS: error= 8.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291746486530 IErMin= 4 ErrMin= 8.41D-04 ErrMax= 8.41D-04 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 3.89D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 Coeff-Com: -0.512D-03 0.295D+00-0.626D-01 0.768D+00 Coeff-En: 0.000D+00 0.313D+00 0.000D+00 0.687D+00 Coeff: -0.508D-03 0.295D+00-0.621D-01 0.767D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=2.68D-03 DE=-1.72D-03 OVMax= 2.63D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 9.99D-01 9.64D-01 2.83D-01 7.82D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12239D-09 Emax= 0.63796D-09 E= -648.291844486873 Delta-E= -0.000098000343 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291844486873 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.140D-03 0.158D+00-0.555D-01 0.511D+00 0.386D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.139D-03 0.158D+00-0.554D-01 0.511D+00 0.387D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=3.38D-04 DE=-9.80D-05 OVMax= 3.62D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.82D-06 CP: 9.99D-01 9.64D-01 2.84D-01 8.28D-01 4.75D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13200D-09 Emax= 0.69929D-09 E= -648.291846806185 Delta-E= -0.000002319312 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291846806185 IErMin= 6 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 8.68D-08 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-04 0.766D-01-0.277D-01 0.253D+00 0.220D+00 0.478D+00 Coeff: -0.722D-04 0.766D-01-0.277D-01 0.253D+00 0.220D+00 0.478D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=9.84D-05 DE=-2.32D-06 OVMax= 1.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 9.99D-01 9.64D-01 2.85D-01 8.35D-01 4.92D-01 CP: 6.20D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17651D-09 Emax= 0.95009D-09 E= -648.291846851961 Delta-E= -0.000000045776 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291846851961 IErMin= 7 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 8.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-04 0.208D-01-0.780D-02 0.721D-01 0.771D-01 0.377D+00 Coeff-Com: 0.461D+00 Coeff: -0.219D-04 0.208D-01-0.780D-02 0.721D-01 0.771D-01 0.377D+00 Coeff: 0.461D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=4.39D-05 DE=-4.58D-08 OVMax= 5.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 9.99D-01 9.64D-01 2.85D-01 8.33D-01 4.91D-01 CP: 6.81D-01 5.70D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.73024D-10 Emax= 0.42647D-09 E= -648.291846874641 Delta-E= -0.000000022680 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291846874641 IErMin= 8 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-05 0.618D-02-0.243D-02 0.226D-01 0.291D-01 0.205D+00 Coeff-Com: 0.312D+00 0.428D+00 Coeff: -0.984D-05 0.618D-02-0.243D-02 0.226D-01 0.291D-01 0.205D+00 Coeff: 0.312D+00 0.428D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=7.49D-06 DE=-2.27D-08 OVMax= 1.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 9.99D-01 9.64D-01 2.85D-01 8.32D-01 4.93D-01 CP: 6.98D-01 5.76D-01 4.90D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14559D-09 Emax= 0.84306D-09 E= -648.291846877509 Delta-E= -0.000000002868 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291846877509 IErMin= 9 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D-01 BMatC= 8.87D-11 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-05 0.171D-02-0.719D-03 0.652D-02 0.929D-02 0.771D-01 Coeff-Com: 0.125D+00 0.219D+00 0.561D+00 Coeff: -0.455D-05 0.171D-02-0.719D-03 0.652D-02 0.929D-02 0.771D-01 Coeff: 0.125D+00 0.219D+00 0.561D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=2.82D-06 DE=-2.87D-09 OVMax= 4.71D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.12D-08 CP: 9.99D-01 9.64D-01 2.85D-01 8.32D-01 4.93D-01 CP: 7.02D-01 5.76D-01 5.18D-01 6.58D-01 QIter: Polarization charges converged after 18 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14485D-09 Emax= 0.56150D-09 E= -648.291846877509 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291846877509 IErMin=10 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 8.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-05 0.509D-03-0.244D-03 0.206D-02 0.325D-02 0.304D-01 Coeff-Com: 0.523D-01 0.104D+00 0.380D+00 0.428D+00 Coeff: -0.183D-05 0.509D-03-0.244D-03 0.206D-02 0.325D-02 0.304D-01 Coeff: 0.523D-01 0.104D+00 0.380D+00 0.428D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=1.23D-06 DE= 4.55D-13 OVMax= 1.98D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 9.99D-01 9.64D-01 2.85D-01 8.32D-01 4.93D-01 CP: 7.01D-01 5.79D-01 5.20D-01 7.11D-01 5.34D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19029D-09 Emax= 0.75813D-09 E= -648.291846877492 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -648.291846877509 IErMin=11 ErrMin= 5.75D-08 ErrMax= 5.75D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 2.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-06 0.981D-04-0.598D-04 0.440D-03 0.811D-03 0.869D-02 Coeff-Com: 0.160D-01 0.351D-01 0.154D+00 0.237D+00 0.548D+00 Coeff: -0.514D-06 0.981D-04-0.598D-04 0.440D-03 0.811D-03 0.869D-02 Coeff: 0.160D-01 0.351D-01 0.154D+00 0.237D+00 0.548D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=2.06D-07 DE= 1.73D-11 OVMax= 4.45D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14352D-09 Emax= 0.60905D-09 Error on total polarization charges = 0.01983 SCF Done: E(RB-VWN5+P8) = -648.291846877 A.U. after 11 cycles Convg = 0.6334D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417169287061D+02 PE=-3.072132667617D+03 EE= 1.003064979709D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.273009 (a.u.) = -648.291847 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277322 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.82 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.38 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.11 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.13 1.65 -1.03 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.03 0.005 -0.09 1.46 -0.96 4 C4 2.68 0.005 -0.04 0.65 -0.24 5 C5 2.81 0.000 0.00 0.60 -0.27 6 C6 9.73 0.003 -0.11 1.60 -0.89 7 C7 6.55 -0.022 0.02 1.20 -0.72 8 O8 11.01 0.046 -0.31 1.75 -1.26 9 O9 10.12 0.111 -1.48 1.98 -1.15 10 O10 5.62 0.049 -0.41 1.04 -0.56 11 C11 3.03 -0.009 -0.01 0.77 -0.28 12 O12 13.94 0.154 -3.06 2.32 -1.52 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.50 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.58 -0.034 -0.22 0.79 -0.58 17 H17 6.06 -0.047 -0.39 0.92 -0.80 18 H18 6.62 -0.121 -2.25 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.18 -0.030 -0.08 0.93 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.45 0.036 -1.79 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291846877 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 01:41:51 2003, MaxMem= 12582912 cpu: 262.4 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 01:42:14 2003, MaxMem= 12582912 cpu: 22.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:42:14 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:42:43 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.13209129D-01-9.67955095D-02-7.00008423D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069308 0.000215406 0.000035249 2 6 0.000089197 -0.000155723 0.000092587 3 6 0.000122062 -0.000003283 -0.000124756 4 6 -0.000543754 -0.000140964 0.000037349 5 6 0.000699827 -0.000426197 -0.000208445 6 6 0.000074786 0.000524738 -0.000066665 7 6 -0.002516682 0.001812943 0.000269603 8 8 0.001412720 -0.001624798 0.000077174 9 8 0.001348901 -0.000159111 -0.000059977 10 8 0.000402270 0.000599182 -0.001146292 11 6 -0.000709913 -0.000309333 0.002378269 12 8 -0.000147849 -0.000143193 -0.001147795 13 6 -0.000168639 -0.000071722 -0.000481484 14 1 0.000093141 0.000139715 -0.000092253 15 1 0.000199375 0.000048770 0.000127983 16 1 0.000141058 -0.000250267 0.000083152 17 1 -0.000091168 0.000079680 -0.000038325 18 1 -0.000006192 -0.000103511 -0.000032445 19 1 -0.000242598 -0.000046185 0.000235861 20 1 -0.000054278 -0.000065204 0.000099874 21 1 -0.000032957 0.000079056 -0.000038665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516682 RMS 0.000663028 Leave Link 716 at Tue Nov 11 01:42:44 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002178783 RMS 0.000407115 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.57D-01 RLast= 1.50D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00211 0.00784 0.01349 0.01740 0.02006 Eigenvalues --- 0.02079 0.02099 0.02120 0.02136 0.02144 Eigenvalues --- 0.02165 0.02173 0.02242 0.03954 0.04884 Eigenvalues --- 0.07279 0.07394 0.07636 0.14334 0.15886 Eigenvalues --- 0.15991 0.16000 0.16001 0.16003 0.16077 Eigenvalues --- 0.16612 0.20013 0.21998 0.22521 0.24069 Eigenvalues --- 0.24695 0.24885 0.25181 0.25790 0.26249 Eigenvalues --- 0.31049 0.32804 0.33203 0.33999 0.34249 Eigenvalues --- 0.34613 0.34930 0.34947 0.35018 0.36009 Eigenvalues --- 0.37486 0.41490 0.42675 0.44627 0.45753 Eigenvalues --- 0.46287 0.48067 0.50061 0.51725 0.52567 Eigenvalues --- 0.91301 0.952871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.64757387D-03. Quartic linear search produced a step of 0.91413. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.11297893 RMS(Int)= 0.00756250 Iteration 2 RMS(Cart)= 0.01278388 RMS(Int)= 0.00010076 Iteration 3 RMS(Cart)= 0.00017554 RMS(Int)= 0.00002947 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65854 -0.00039 0.00201 -0.00184 0.00016 2.65870 R2 2.65211 -0.00025 0.00298 -0.00078 0.00220 2.65430 R3 2.08044 -0.00017 0.00033 -0.00075 -0.00042 2.08002 R4 2.64708 -0.00020 0.00178 -0.00053 0.00123 2.64832 R5 2.07948 -0.00023 0.00066 -0.00099 -0.00033 2.07915 R6 2.67726 -0.00032 0.00313 -0.00277 0.00036 2.67762 R7 2.07637 -0.00029 0.00092 -0.00122 -0.00030 2.07606 R8 2.68424 -0.00032 0.00040 -0.00412 -0.00371 2.68053 R9 2.82512 0.00001 0.00314 0.00060 0.00374 2.82885 R10 2.65332 -0.00069 0.00035 -0.00359 -0.00323 2.65009 R11 2.62758 -0.00092 0.01521 -0.00273 0.01248 2.64006 R12 2.07841 -0.00013 0.00098 -0.00108 -0.00011 2.07830 R13 2.56402 -0.00218 -0.01039 0.00006 -0.01032 2.55370 R14 2.31530 0.00122 0.00524 -0.00213 0.00311 2.31842 R15 1.86036 -0.00010 0.00446 -0.00229 0.00218 1.86254 R16 2.62348 -0.00180 -0.01329 -0.00665 -0.01994 2.60354 R17 2.29132 0.00115 0.00986 -0.00134 0.00852 2.29984 R18 2.84026 -0.00053 -0.00277 0.00102 -0.00176 2.83851 R19 2.08686 -0.00034 0.00111 -0.00184 -0.00073 2.08613 R20 2.09602 -0.00002 0.00094 -0.00067 0.00028 2.09630 R21 2.09128 -0.00008 0.00020 0.00011 0.00031 2.09160 A1 2.09420 0.00002 -0.00067 0.00102 0.00033 2.09453 A2 2.10103 0.00000 0.00100 -0.00088 0.00012 2.10115 A3 2.08796 -0.00002 -0.00032 -0.00014 -0.00046 2.08750 A4 2.08986 -0.00002 0.00094 0.00058 0.00150 2.09136 A5 2.10061 0.00001 -0.00002 -0.00085 -0.00086 2.09975 A6 2.09271 0.00001 -0.00093 0.00027 -0.00065 2.09206 A7 2.11899 -0.00010 0.00094 -0.00318 -0.00225 2.11674 A8 2.09557 0.00000 -0.00459 0.00242 -0.00218 2.09339 A9 2.06863 0.00009 0.00366 0.00075 0.00440 2.07302 A10 2.05729 0.00003 -0.00413 0.00275 -0.00143 2.05587 A11 2.09807 0.00055 -0.00234 0.00647 0.00406 2.10213 A12 2.12727 -0.00057 0.00640 -0.00850 -0.00217 2.12510 A13 2.10924 0.00007 0.00548 0.00086 0.00633 2.11557 A14 2.12965 -0.00028 0.00103 -0.01800 -0.01700 2.11265 A15 2.04263 0.00020 -0.00667 0.01660 0.00989 2.05252 A16 2.09674 0.00000 -0.00259 -0.00203 -0.00461 2.09212 A17 2.11723 -0.00002 -0.00260 -0.00010 -0.00271 2.11452 A18 2.06921 0.00002 0.00519 0.00212 0.00730 2.07651 A19 1.96011 -0.00019 0.00081 -0.00341 -0.00264 1.95747 A20 2.19674 -0.00050 -0.00860 0.00170 -0.00695 2.18979 A21 2.12629 0.00069 0.00777 0.00188 0.00961 2.13590 A22 1.86296 -0.00006 0.03002 -0.00910 0.02093 1.88388 A23 2.07289 -0.00013 0.00156 -0.01253 -0.01097 2.06193 A24 2.13770 0.00021 -0.00556 0.00420 -0.00137 2.13633 A25 1.92364 -0.00026 0.01086 -0.00322 0.00763 1.93127 A26 2.22180 0.00005 -0.00533 -0.00090 -0.00624 2.21556 A27 1.91788 0.00003 0.00188 -0.00171 0.00014 1.91801 A28 1.88752 -0.00002 0.00998 0.00144 0.01141 1.89893 A29 1.93764 -0.00002 -0.00312 -0.00056 -0.00368 1.93396 A30 1.90761 0.00008 -0.00417 0.00365 -0.00057 1.90705 A31 1.93335 0.00000 -0.00276 -0.00093 -0.00370 1.92965 A32 1.87866 -0.00006 -0.00158 -0.00172 -0.00329 1.87537 D1 -0.00951 0.00003 -0.00184 0.00496 0.00314 -0.00637 D2 3.13691 0.00003 0.00010 0.00447 0.00459 3.14150 D3 3.13293 0.00005 -0.00477 0.00209 -0.00268 3.13024 D4 -0.00383 0.00005 -0.00284 0.00160 -0.00124 -0.00507 D5 0.00161 -0.00002 -0.00177 -0.00699 -0.00878 -0.00717 D6 3.14009 -0.00002 -0.00352 -0.01032 -0.01387 3.12622 D7 -3.14083 -0.00004 0.00115 -0.00415 -0.00300 3.13936 D8 -0.00234 -0.00004 -0.00061 -0.00747 -0.00808 -0.01043 D9 0.01064 -0.00005 0.00434 0.00458 0.00893 0.01957 D10 -3.13120 0.00000 0.00182 -0.00165 0.00018 -3.13102 D11 -3.13576 -0.00004 0.00242 0.00506 0.00749 -3.12827 D12 0.00558 0.00000 -0.00011 -0.00117 -0.00126 0.00432 D13 -0.00371 0.00004 -0.00313 -0.01174 -0.01488 -0.01859 D14 -3.11041 0.00001 -0.00117 -0.03464 -0.03587 3.13690 D15 3.13812 0.00000 -0.00066 -0.00560 -0.00622 3.13190 D16 0.03142 -0.00003 0.00130 -0.02850 -0.02721 0.00421 D17 -0.00432 -0.00003 -0.00054 0.00964 0.00913 0.00481 D18 -3.08206 0.00006 0.00271 0.01952 0.02219 -3.05987 D19 3.10176 0.00003 -0.00271 0.03327 0.03055 3.13230 D20 0.02402 0.00011 0.00054 0.04315 0.04360 0.06763 D21 0.07794 -0.00023 0.04316 0.16279 0.20600 0.28394 D22 -3.07364 0.00022 0.04119 0.18262 0.22379 -2.84984 D23 -3.02732 -0.00028 0.04542 0.13871 0.18414 -2.84319 D24 0.10428 0.00017 0.04344 0.15853 0.20193 0.30621 D25 0.00538 0.00002 0.00296 -0.00047 0.00250 0.00789 D26 -3.13319 0.00002 0.00468 0.00277 0.00750 -3.12569 D27 3.08619 -0.00008 0.00011 -0.01107 -0.01107 3.07512 D28 -0.05237 -0.00008 0.00182 -0.00783 -0.00608 -0.05845 D29 -1.31298 -0.00030 -0.03857 -0.17464 -0.21317 -1.52615 D30 1.89015 -0.00022 -0.03583 -0.16462 -0.20049 1.68967 D31 -3.13506 0.00024 -0.00125 0.02705 0.02585 -3.10921 D32 0.01605 -0.00018 0.00071 0.00814 0.00880 0.02485 D33 -0.13741 -0.00016 0.05282 0.04063 0.09346 -0.04396 D34 3.01475 -0.00013 0.05665 0.03305 0.08969 3.10444 D35 2.88824 -0.00003 0.00106 0.03633 0.03738 2.92562 D36 -1.31390 0.00006 0.00302 0.04062 0.04366 -1.27025 D37 0.74341 -0.00003 0.00539 0.03908 0.04446 0.78787 D38 -0.24215 0.00000 0.00512 0.02825 0.03336 -0.20879 D39 1.83890 0.00010 0.00708 0.03254 0.03964 1.87853 D40 -2.38698 0.00000 0.00945 0.03100 0.04044 -2.34654 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.480317 0.001800 NO RMS Displacement 0.118030 0.001200 NO Predicted change in Energy=-2.835166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:42:44 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893463 -2.304004 0.082733 2 6 0 -2.776735 -1.267551 -0.270861 3 6 0 -2.323387 0.058386 -0.290168 4 6 0 -0.978469 0.380631 0.018143 5 6 0 -0.107794 -0.682265 0.370638 6 6 0 -0.559107 -2.009508 0.407784 7 6 0 -0.512771 1.802951 -0.014063 8 8 0 -1.543411 2.676955 -0.005457 9 8 0 0.657879 2.167980 -0.052801 10 8 0 1.204225 -0.433014 0.780827 11 6 0 2.180717 -0.339143 -0.186545 12 8 0 1.946241 -0.509418 -1.368564 13 6 0 3.511070 -0.018688 0.432885 14 1 0 -2.242499 -3.347508 0.111278 15 1 0 -3.822929 -1.492657 -0.526455 16 1 0 -3.014057 0.870220 -0.556320 17 1 0 0.143614 -2.803190 0.700688 18 1 0 -1.169747 3.587470 -0.058070 19 1 0 4.315563 -0.163585 -0.309048 20 1 0 3.505318 1.039878 0.764517 21 1 0 3.689593 -0.645754 1.327300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406924 0.000000 3 C 2.429975 1.401429 0.000000 4 C 2.837015 2.456376 1.416934 0.000000 5 C 2.429308 2.806657 2.427773 1.418477 0.000000 6 C 1.404597 2.434940 2.806422 2.457733 1.402368 7 C 4.333908 3.823540 2.529441 1.496966 2.547215 8 O 4.994024 4.141335 2.747058 2.364914 3.672439 9 O 5.150374 4.862817 3.659874 2.424311 2.981519 10 O 3.685595 4.201254 3.719214 2.451094 1.397060 11 C 4.531239 5.044341 4.522800 3.246603 2.380225 12 O 4.479969 4.907771 4.440165 3.356944 2.696991 13 C 5.878287 6.449140 5.879595 4.526305 3.679727 14 H 1.100700 2.181206 3.430424 3.937698 3.424580 15 H 2.179962 1.100238 2.170298 3.449166 3.906884 16 H 3.426342 2.169763 1.098606 2.171018 3.422838 17 H 2.186489 3.439554 3.905958 3.444076 2.161125 18 H 5.937428 5.118487 3.720106 3.213442 4.420653 19 H 6.579277 7.177805 6.642687 5.331979 4.505229 20 H 6.386956 6.772032 6.004123 4.593041 4.021878 21 H 5.955607 6.689854 6.266415 4.955620 3.916208 6 7 8 9 10 6 C 0.000000 7 C 3.836006 0.000000 8 O 4.806512 1.351361 0.000000 9 O 4.375454 1.226852 2.259862 0.000000 10 O 2.394542 2.929073 4.223702 2.785427 0.000000 11 C 3.263431 3.445750 4.795704 2.936425 1.377736 12 O 3.417960 3.637095 4.918202 3.249550 2.275150 13 C 4.531042 4.439530 5.745121 3.627411 2.369444 14 H 2.170707 5.434602 6.066012 6.233756 4.563165 15 H 3.434017 4.699013 4.780513 5.805364 5.301331 16 H 3.905010 2.724052 2.393855 3.926935 4.613055 17 H 1.099792 4.707255 5.777256 5.054182 2.597894 18 H 5.649430 1.902120 0.985611 2.314130 4.743815 19 H 5.261529 5.221790 6.518314 4.345171 3.307695 20 H 5.093679 4.163353 5.363073 3.169942 2.732162 21 H 4.555962 5.045322 6.340424 4.360398 2.553615 11 12 13 14 15 11 C 0.000000 12 O 1.217022 0.000000 13 C 1.502074 2.436130 0.000000 14 H 5.357592 5.271644 6.654926 0.000000 15 H 6.122900 5.912633 7.541914 2.518915 0.000000 16 H 5.346491 5.212264 6.659277 4.339379 2.497670 17 H 3.317906 3.576683 4.377778 2.517384 4.353946 18 H 5.163372 5.311428 5.929204 7.019500 5.750343 19 H 2.145552 2.618370 1.103934 7.302207 8.249167 20 H 2.135600 3.062855 1.109313 7.260391 7.860251 21 H 2.159270 3.213340 1.106825 6.630830 7.784064 16 17 18 19 20 16 H 0.000000 17 H 5.004487 0.000000 18 H 3.321623 6.568194 0.000000 19 H 7.406296 5.039072 6.649965 0.000000 20 H 6.653994 5.106301 5.387310 1.804817 0.000000 21 H 7.126368 4.197755 6.591861 1.817130 1.786627 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114704 -2.115018 -0.065890 2 6 0 2.890760 -0.979574 0.230651 3 6 0 2.299324 0.290903 0.220873 4 6 0 0.920716 0.458503 -0.060290 5 6 0 0.160025 -0.701852 -0.355252 6 6 0 0.749150 -1.974450 -0.363201 7 6 0 0.307044 1.823902 -0.059859 8 8 0 1.238198 2.801140 -0.124167 9 8 0 -0.894563 2.064261 -0.000406 10 8 0 -1.180550 -0.606788 -0.736823 11 6 0 -2.137975 -0.583756 0.253613 12 8 0 -1.858380 -0.687931 1.433493 13 6 0 -3.509385 -0.426993 -0.338743 14 1 0 2.572142 -3.116149 -0.071322 15 1 0 3.960817 -1.084005 0.464312 16 1 0 2.905761 1.179782 0.442378 17 1 0 0.128158 -2.847474 -0.611673 18 1 0 0.771027 3.668321 -0.089846 19 1 0 -4.275814 -0.630751 0.429200 20 1 0 -3.624408 0.614338 -0.703402 21 1 0 -3.641508 -1.099516 -1.207833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0938454 0.7418857 0.4855880 Leave Link 202 at Tue Nov 11 01:42:44 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.5189801192 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2111 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7930 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 203.645 Ang**2 GePol: Cavity volume = 204.803 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 546 Leave Link 301 at Tue Nov 11 01:42:46 2003, MaxMem= 12582912 cpu: 1.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.71862351853 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:43:48 2003, MaxMem= 12582912 cpu: 62.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:43:49 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.571899467520 Leave Link 401 at Tue Nov 11 01:43:52 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 42 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14885D-09 Emax= 0.74705D-09 E= -648.177385906240 DIIS: error= 1.14D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.177385906240 IErMin= 1 ErrMin= 1.14D-02 ErrMax= 1.14D-02 EMaxC= 1.00D-01 BMatC= 8.72D-02 BMatP= 8.72D-02 IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.73D-03 MaxDP=8.03D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.72D-03 CP: 9.89D-01 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14145D-09 Emax= 0.93272D-09 E= -647.977338984354 Delta-E= 0.200046921886 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.53D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.177385906240 IErMin= 1 ErrMin= 1.14D-02 ErrMax= 2.53D-02 EMaxC= 1.00D+00 BMatC= 3.45D-01 BMatP= 8.72D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D+00 0.188D+00 Coeff: 0.812D+00 0.188D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=2.49D-03 MaxDP=6.77D-02 DE= 2.00D-01 OVMax= 1.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.38D-03 CP: 9.94D-01 1.98D-01 QIter: Polarization charges converged after 39 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13826D-09 Emax= 0.77319D-09 E= -648.241955502618 Delta-E= -0.264616518264 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.241955502618 IErMin= 3 ErrMin= 1.11D-02 ErrMax= 1.11D-02 EMaxC= 1.00D+00 BMatC= 6.13D-02 BMatP= 8.72D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-01 0.262D+00 0.660D+00 Coeff: 0.777D-01 0.262D+00 0.660D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.46D-03 MaxDP=6.43D-02 DE=-2.65D-01 OVMax= 7.52D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.93D-04 CP: 9.89D-01 3.74D-01 6.46D-01 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13367D-09 Emax= 0.85724D-09 E= -648.271239096570 Delta-E= -0.029283593952 Rises=F Damp=F DIIS: error= 7.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.271239096570 IErMin= 4 ErrMin= 7.61D-03 ErrMax= 7.61D-03 EMaxC= 1.00D+00 BMatC= 2.33D-02 BMatP= 6.13D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02 0.158D+00 0.479D+00 0.360D+00 Coeff: 0.259D-02 0.158D+00 0.479D+00 0.360D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=7.13D-04 MaxDP=2.94D-02 DE=-2.93D-02 OVMax= 4.69D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.64D-04 CP: 9.92D-01 3.57D-01 7.24D-01 3.69D-01 QIter: Polarization charges converged after 36 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19228D-09 Emax= 0.80919D-09 E= -648.290851448681 Delta-E= -0.019612352111 Rises=F Damp=F DIIS: error= 1.76D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.290851448681 IErMin= 5 ErrMin= 1.76D-03 ErrMax= 1.76D-03 EMaxC= 1.00D+00 BMatC= 8.71D-04 BMatP= 2.33D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-03 0.741D-01 0.239D+00 0.223D+00 0.465D+00 Coeff: -0.716D-03 0.741D-01 0.239D+00 0.223D+00 0.465D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=6.73D-03 DE=-1.96D-02 OVMax= 9.72D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 9.93D-01 3.64D-01 7.21D-01 3.92D-01 6.45D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11285D-09 Emax= 0.90320D-09 E= -648.291455895036 Delta-E= -0.000604446356 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291455895036 IErMin= 6 ErrMin= 4.95D-04 ErrMax= 4.95D-04 EMaxC= 1.00D+00 BMatC= 1.07D-04 BMatP= 8.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-04 0.262D-01 0.863D-01 0.956D-01 0.296D+00 0.496D+00 Coeff: 0.896D-04 0.262D-01 0.863D-01 0.956D-01 0.296D+00 0.496D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=2.20D-03 DE=-6.04D-04 OVMax= 3.20D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.17D-05 CP: 9.92D-01 3.64D-01 7.21D-01 3.97D-01 6.50D-01 CP: 5.35D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21126D-09 Emax= 0.93257D-09 E= -648.291540801976 Delta-E= -0.000084906940 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291540801976 IErMin= 7 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D+00 BMatC= 1.34D-05 BMatP= 1.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03 0.963D-02 0.320D-01 0.417D-01 0.146D+00 0.315D+00 Coeff-Com: 0.455D+00 Coeff: 0.247D-03 0.963D-02 0.320D-01 0.417D-01 0.146D+00 0.315D+00 Coeff: 0.455D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=7.58D-04 DE=-8.49D-05 OVMax= 1.30D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 9.92D-01 3.64D-01 7.21D-01 3.98D-01 6.47D-01 CP: 5.74D-01 5.68D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15253D-09 Emax= 0.67344D-09 E= -648.291549745732 Delta-E= -0.000008943755 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291549745732 IErMin= 8 ErrMin= 9.25D-05 ErrMax= 9.25D-05 EMaxC= 1.00D+00 BMatC= 3.21D-06 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-04 0.257D-02 0.830D-02 0.146D-01 0.552D-01 0.145D+00 Coeff-Com: 0.337D+00 0.438D+00 Coeff: 0.582D-04 0.257D-02 0.830D-02 0.146D-01 0.552D-01 0.145D+00 Coeff: 0.337D+00 0.438D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=8.96D-06 MaxDP=3.33D-04 DE=-8.94D-06 OVMax= 6.01D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.55D-01 CP: 5.75D-01 6.43D-01 5.40D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13232D-09 Emax= 0.97914D-09 E= -648.291552079042 Delta-E= -0.000002333310 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291552079042 IErMin= 9 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D+00 BMatC= 3.22D-07 BMatP= 3.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-06 0.396D-03 0.105D-02 0.414D-02 0.159D-01 0.518D-01 Coeff-Com: 0.158D+00 0.293D+00 0.476D+00 Coeff: -0.317D-06 0.396D-03 0.105D-02 0.414D-02 0.159D-01 0.518D-01 Coeff: 0.158D+00 0.293D+00 0.476D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=1.03D-04 DE=-2.33D-06 OVMax= 1.54D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.53D-01 CP: 5.77D-01 6.48D-01 5.82D-01 5.82D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13372D-09 Emax= 0.69438D-09 E= -648.291552338505 Delta-E= -0.000000259464 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291552338505 IErMin=10 ErrMin= 6.92D-06 ErrMax= 6.92D-06 EMaxC= 1.00D+00 BMatC= 1.85D-08 BMatP= 3.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-05 0.135D-03 0.245D-03 0.193D-02 0.722D-02 0.255D-01 Coeff-Com: 0.825D-01 0.163D+00 0.301D+00 0.418D+00 Coeff: -0.290D-05 0.135D-03 0.245D-03 0.193D-02 0.722D-02 0.255D-01 Coeff: 0.825D-01 0.163D+00 0.301D+00 0.418D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=8.37D-07 MaxDP=3.51D-05 DE=-2.59D-07 OVMax= 8.63D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.53D-01 CP: 5.78D-01 6.44D-01 5.80D-01 5.70D-01 4.98D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10534D-09 Emax= 0.75823D-09 E= -648.291552356428 Delta-E= -0.000000017923 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -648.291552356428 IErMin=11 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D+00 BMatC= 1.80D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-06 0.102D-04-0.716D-04 0.401D-03 0.135D-02 0.559D-02 Coeff-Com: 0.191D-01 0.411D-01 0.866D-01 0.248D+00 0.598D+00 Coeff: -0.466D-06 0.102D-04-0.716D-04 0.401D-03 0.135D-02 0.559D-02 Coeff: 0.191D-01 0.411D-01 0.866D-01 0.248D+00 0.598D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=9.06D-06 DE=-1.79D-08 OVMax= 1.94D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.53D-01 CP: 5.78D-01 6.45D-01 5.81D-01 5.80D-01 5.70D-01 CP: 6.50D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13384D-09 Emax= 0.78622D-09 E= -648.291552358305 Delta-E= -0.000000001877 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -648.291552358305 IErMin=12 ErrMin= 4.26D-07 ErrMax= 4.26D-07 EMaxC= 1.00D+00 BMatC= 1.42D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-07-0.971D-07-0.571D-04 0.141D-03 0.431D-03 0.202D-02 Coeff-Com: 0.710D-02 0.162D-01 0.364D-01 0.126D+00 0.352D+00 0.459D+00 Coeff: -0.686D-07-0.971D-07-0.571D-04 0.141D-03 0.431D-03 0.202D-02 Coeff: 0.710D-02 0.162D-01 0.364D-01 0.126D+00 0.352D+00 0.459D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=3.47D-06 DE=-1.88D-09 OVMax= 4.11D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.53D-01 CP: 5.78D-01 6.45D-01 5.81D-01 5.79D-01 5.73D-01 CP: 6.82D-01 5.81D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.23140D-09 Emax= 0.91251D-09 E= -648.291552358468 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -648.291552358468 IErMin=13 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D+00 BMatC= 1.34D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-07 0.437D-06-0.132D-04 0.196D-04 0.423D-04 0.235D-03 Coeff-Com: 0.811D-03 0.214D-02 0.555D-02 0.256D-01 0.859D-01 0.261D+00 Coeff-Com: 0.619D+00 Coeff: 0.168D-07 0.437D-06-0.132D-04 0.196D-04 0.423D-04 0.235D-03 Coeff: 0.811D-03 0.214D-02 0.555D-02 0.256D-01 0.859D-01 0.261D+00 Coeff: 0.619D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.02D-06 DE=-1.64D-10 OVMax= 1.07D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.53D-01 CP: 5.78D-01 6.45D-01 5.81D-01 5.79D-01 5.74D-01 CP: 6.85D-01 6.21D-01 6.56D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17297D-09 Emax= 0.95083D-09 E= -648.291552358373 Delta-E= 0.000000000095 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -648.291552358468 IErMin=14 ErrMin= 5.00D-08 ErrMax= 5.00D-08 EMaxC= 1.00D+00 BMatC= 1.12D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-07 0.241D-06-0.454D-05 0.346D-05 0.106D-05 0.226D-04 Coeff-Com: 0.735D-04 0.337D-03 0.123D-02 0.820D-02 0.302D-01 0.124D+00 Coeff-Com: 0.349D+00 0.487D+00 Coeff: 0.146D-07 0.241D-06-0.454D-05 0.346D-05 0.106D-05 0.226D-04 Coeff: 0.735D-04 0.337D-03 0.123D-02 0.820D-02 0.302D-01 0.124D+00 Coeff: 0.349D+00 0.487D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=2.48D-07 DE= 9.55D-11 OVMax= 3.72D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22307D-09 Emax= 0.84671D-09 Error on total polarization charges = 0.01973 SCF Done: E(RB-VWN5+P8) = -648.291552358 A.U. after 14 cycles Convg = 0.5767D-08 -V/T = 2.0103 S**2 = 0.0000 KE= 6.417099160812D+02 PE=-3.067062447158D+03 EE= 1.000541998599D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.271452 (a.u.) = -648.291552 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.276702 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -12.61 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.58 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.51 Total non electrostatic (kcal/mol) = 9.32 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.007 -0.12 1.65 -1.04 3 C3 9.01 0.005 -0.09 1.46 -0.95 4 C4 3.06 0.005 -0.04 0.67 -0.26 5 C5 2.70 0.000 -0.01 0.56 -0.26 6 C6 9.43 0.002 -0.12 1.58 -0.83 7 C7 6.71 -0.023 0.00 1.23 -0.75 8 O8 11.01 0.045 -0.31 1.76 -1.25 9 O9 9.99 0.110 -1.54 2.05 -1.18 10 O10 5.19 0.044 -0.37 1.02 -0.57 11 C11 2.50 -0.008 -0.02 0.80 -0.22 12 O12 14.24 0.160 -3.32 2.36 -1.52 13 C13 14.78 -0.019 -0.03 2.20 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.67 -0.035 -0.25 0.81 -0.60 17 H17 5.97 -0.047 -0.40 0.92 -0.79 18 H18 6.73 -0.123 -2.38 1.20 -0.93 19 H19 5.24 -0.033 -0.12 0.93 -0.73 20 H20 4.49 -0.032 -0.10 0.94 -0.60 21 H21 5.36 -0.035 -0.26 0.93 -0.76 Added spheres: 46.57 0.046 -2.07 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291552358 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 01:49:33 2003, MaxMem= 12582912 cpu: 339.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 01:49:56 2003, MaxMem= 12582912 cpu: 22.8 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:49:56 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:50:26 2003, MaxMem= 12582912 cpu: 29.1 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.60979616D-01-9.57664055D-02-8.38145566D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315422 0.000575502 0.000049001 2 6 0.000475104 -0.000242432 0.000215055 3 6 0.000539799 0.000007807 0.000078364 4 6 -0.001450459 -0.000733104 0.000447712 5 6 0.002828755 0.001509722 0.000582982 6 6 -0.001244904 0.000003656 -0.000240660 7 6 0.002962475 0.000958541 -0.000354315 8 8 -0.001709886 0.000631266 -0.000103699 9 8 -0.001543538 -0.000856399 0.000548166 10 8 -0.003124845 -0.001233126 0.000768010 11 6 -0.000612614 -0.000466666 -0.005293898 12 8 0.001188512 0.000191855 0.002934907 13 6 0.000651300 0.000650633 0.000399211 14 1 0.000019192 0.000062733 -0.000121197 15 1 0.000081856 0.000036385 0.000113291 16 1 0.000186807 0.000245760 -0.000033544 17 1 0.000159254 0.000226840 -0.000034844 18 1 0.000807825 -0.001571152 -0.000071326 19 1 -0.000249704 0.000024552 -0.000011297 20 1 -0.000205923 -0.000066655 0.000032874 21 1 -0.000074429 0.000044282 0.000095208 ------------------------------------------------------------------- Cartesian Forces: Max 0.005293898 RMS 0.001180082 Leave Link 716 at Tue Nov 11 01:50:26 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003107269 RMS 0.000722829 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 Trust test=-1.04D+00 RLast= 5.37D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.83314. Iteration 1 RMS(Cart)= 0.09870581 RMS(Int)= 0.00554925 Iteration 2 RMS(Cart)= 0.00816355 RMS(Int)= 0.00002759 Iteration 3 RMS(Cart)= 0.00005337 RMS(Int)= 0.00000406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65870 -0.00045 -0.00013 0.00000 -0.00013 2.65857 R2 2.65430 -0.00061 -0.00183 0.00000 -0.00183 2.65247 R3 2.08002 -0.00007 0.00035 0.00000 0.00035 2.08037 R4 2.64832 -0.00025 -0.00103 0.00000 -0.00103 2.64729 R5 2.07915 -0.00011 0.00027 0.00000 0.00027 2.07942 R6 2.67762 -0.00115 -0.00030 0.00000 -0.00030 2.67732 R7 2.07606 0.00007 0.00025 0.00000 0.00025 2.07631 R8 2.68053 -0.00112 0.00309 0.00000 0.00309 2.68362 R9 2.82885 -0.00064 -0.00312 0.00000 -0.00312 2.82574 R10 2.65009 -0.00031 0.00269 0.00000 0.00269 2.65278 R11 2.64006 -0.00274 -0.01040 0.00000 -0.01040 2.62966 R12 2.07830 -0.00007 0.00009 0.00000 0.00009 2.07839 R13 2.55370 0.00008 0.00860 0.00000 0.00860 2.56230 R14 2.31842 -0.00175 -0.00259 0.00000 -0.00259 2.31582 R15 1.86254 -0.00114 -0.00181 0.00000 -0.00181 1.86072 R16 2.60354 0.00181 0.01661 0.00000 0.01661 2.62015 R17 2.29984 -0.00311 -0.00710 0.00000 -0.00710 2.29274 R18 2.83851 0.00046 0.00146 0.00000 0.00146 2.83997 R19 2.08613 -0.00018 0.00061 0.00000 0.00061 2.08674 R20 2.09630 -0.00005 -0.00023 0.00000 -0.00023 2.09607 R21 2.09160 0.00004 -0.00026 0.00000 -0.00026 2.09134 A1 2.09453 0.00005 -0.00027 0.00000 -0.00027 2.09425 A2 2.10115 -0.00006 -0.00010 0.00000 -0.00010 2.10105 A3 2.08750 0.00000 0.00039 0.00000 0.00039 2.08788 A4 2.09136 -0.00004 -0.00125 0.00000 -0.00125 2.09011 A5 2.09975 0.00002 0.00072 0.00000 0.00072 2.10046 A6 2.09206 0.00002 0.00054 0.00000 0.00054 2.09260 A7 2.11674 -0.00039 0.00188 0.00000 0.00188 2.11862 A8 2.09339 0.00050 0.00182 0.00000 0.00182 2.09521 A9 2.07302 -0.00011 -0.00367 0.00000 -0.00366 2.06936 A10 2.05587 0.00075 0.00119 0.00000 0.00119 2.05706 A11 2.10213 0.00065 -0.00338 0.00000 -0.00337 2.09876 A12 2.12510 -0.00140 0.00181 0.00000 0.00182 2.12692 A13 2.11557 -0.00034 -0.00528 0.00000 -0.00527 2.11030 A14 2.11265 -0.00086 0.01417 0.00000 0.01417 2.12681 A15 2.05252 0.00120 -0.00824 0.00000 -0.00823 2.04429 A16 2.09212 -0.00003 0.00384 0.00000 0.00384 2.09597 A17 2.11452 0.00030 0.00226 0.00000 0.00226 2.11678 A18 2.07651 -0.00026 -0.00608 0.00000 -0.00608 2.07043 A19 1.95747 -0.00028 0.00220 0.00000 0.00221 1.95968 A20 2.18979 -0.00028 0.00579 0.00000 0.00580 2.19559 A21 2.13590 0.00055 -0.00800 0.00000 -0.00800 2.12790 A22 1.88388 -0.00250 -0.01743 0.00000 -0.01743 1.86645 A23 2.06193 0.00039 0.00914 0.00000 0.00914 2.07106 A24 2.13633 0.00121 0.00114 0.00000 0.00114 2.13747 A25 1.93127 -0.00117 -0.00636 0.00000 -0.00636 1.92491 A26 2.21556 -0.00004 0.00519 0.00000 0.00520 2.22076 A27 1.91801 -0.00016 -0.00011 0.00000 -0.00011 1.91790 A28 1.89893 -0.00026 -0.00950 0.00000 -0.00950 1.88942 A29 1.93396 0.00004 0.00307 0.00000 0.00307 1.93702 A30 1.90705 0.00020 0.00047 0.00000 0.00048 1.90752 A31 1.92965 0.00017 0.00309 0.00000 0.00309 1.93274 A32 1.87537 0.00002 0.00275 0.00000 0.00274 1.87811 D1 -0.00637 0.00003 -0.00262 0.00000 -0.00262 -0.00899 D2 3.14150 0.00001 -0.00383 0.00000 -0.00383 3.13768 D3 3.13024 0.00008 0.00224 0.00000 0.00224 3.13248 D4 -0.00507 0.00006 0.00103 0.00000 0.00103 -0.00404 D5 -0.00717 0.00000 0.00731 0.00000 0.00732 0.00015 D6 3.12622 0.00004 0.01155 0.00000 0.01156 3.13778 D7 3.13936 -0.00005 0.00250 0.00000 0.00250 -3.14133 D8 -0.01043 -0.00001 0.00673 0.00000 0.00673 -0.00369 D9 0.01957 -0.00010 -0.00744 0.00000 -0.00744 0.01213 D10 -3.13102 -0.00006 -0.00015 0.00000 -0.00015 -3.13117 D11 -3.12827 -0.00007 -0.00624 0.00000 -0.00624 -3.13451 D12 0.00432 -0.00004 0.00105 0.00000 0.00105 0.00537 D13 -0.01859 0.00011 0.01239 0.00000 0.01240 -0.00620 D14 3.13690 -0.00003 0.02988 0.00000 0.02989 -3.11639 D15 3.13190 0.00007 0.00518 0.00000 0.00518 3.13708 D16 0.00421 -0.00007 0.02267 0.00000 0.02267 0.02689 D17 0.00481 -0.00007 -0.00760 0.00000 -0.00761 -0.00280 D18 -3.05987 -0.00017 -0.01848 0.00000 -0.01848 -3.07835 D19 3.13230 0.00010 -0.02545 0.00000 -0.02545 3.10686 D20 0.06763 0.00000 -0.03633 0.00000 -0.03632 0.03131 D21 0.28394 -0.00027 -0.17163 0.00000 -0.17163 0.11231 D22 -2.84984 -0.00032 -0.18645 0.00000 -0.18645 -3.03629 D23 -2.84319 -0.00044 -0.15341 0.00000 -0.15341 -2.99660 D24 0.30621 -0.00048 -0.16823 0.00000 -0.16823 0.13798 D25 0.00789 0.00002 -0.00209 0.00000 -0.00209 0.00580 D26 -3.12569 -0.00002 -0.00625 0.00000 -0.00625 -3.13194 D27 3.07512 0.00003 0.00923 0.00000 0.00924 3.08436 D28 -0.05845 -0.00001 0.00506 0.00000 0.00508 -0.05338 D29 -1.52615 0.00010 0.17760 0.00000 0.17760 -1.34856 D30 1.68967 0.00007 0.16703 0.00000 0.16704 1.85671 D31 -3.10921 0.00008 -0.02154 0.00000 -0.02155 -3.13076 D32 0.02485 0.00012 -0.00733 0.00000 -0.00732 0.01753 D33 -0.04396 -0.00111 -0.07786 0.00000 -0.07786 -0.12182 D34 3.10444 -0.00139 -0.07473 0.00000 -0.07473 3.02971 D35 2.92562 0.00022 -0.03114 0.00000 -0.03114 2.89448 D36 -1.27025 0.00020 -0.03637 0.00000 -0.03637 -1.30662 D37 0.78787 0.00009 -0.03704 0.00000 -0.03704 0.75083 D38 -0.20879 -0.00009 -0.02779 0.00000 -0.02779 -0.23658 D39 1.87853 -0.00011 -0.03303 0.00000 -0.03303 1.84551 D40 -2.34654 -0.00022 -0.03369 0.00000 -0.03369 -2.38023 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.405395 0.001800 NO RMS Displacement 0.098581 0.001200 NO Predicted change in Energy=-7.330007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:50:26 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938880 -2.318119 0.105939 2 6 0 -2.794380 -1.259929 -0.251267 3 6 0 -2.302584 0.051421 -0.282567 4 6 0 -0.950021 0.339790 0.025111 5 6 0 -0.103378 -0.745031 0.375933 6 6 0 -0.595288 -2.059117 0.418754 7 6 0 -0.459874 1.752457 0.015167 8 8 0 -1.464524 2.643903 -0.170574 9 8 0 0.703523 2.108588 0.161725 10 8 0 1.218265 -0.549232 0.764970 11 6 0 2.166899 -0.285971 -0.211370 12 8 0 1.914329 -0.341698 -1.396746 13 6 0 3.488469 0.046464 0.422264 14 1 0 -2.316661 -3.351516 0.142213 15 1 0 -3.847772 -1.456767 -0.501193 16 1 0 -2.968979 0.882627 -0.551342 17 1 0 0.091147 -2.869683 0.704123 18 1 0 -1.056118 3.539857 -0.173872 19 1 0 4.289766 0.005229 -0.336422 20 1 0 3.427168 1.074151 0.835066 21 1 0 3.708742 -0.639239 1.262531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406855 0.000000 3 C 2.428566 1.400886 0.000000 4 C 2.837050 2.457060 1.416774 0.000000 5 C 2.432400 2.810692 2.429910 1.420111 0.000000 6 C 1.403629 2.433851 2.803762 2.456734 1.403792 7 C 4.331892 3.820390 2.525421 1.495317 2.548468 8 O 4.992308 4.124917 2.726876 2.368955 3.692731 9 O 5.155690 4.873683 3.669606 2.425184 2.973233 10 O 3.678430 4.199899 3.722163 2.457482 1.391556 11 C 4.592139 5.056133 4.482765 3.187898 2.389523 12 O 4.583833 4.932262 4.379303 3.269649 2.715918 13 C 5.928527 6.452480 5.833790 4.465866 3.678311 14 H 1.100884 2.181233 3.429376 3.937913 3.427391 15 H 2.180460 1.100383 2.170261 3.449866 3.911062 16 H 3.426061 2.170502 1.098739 2.168678 3.423562 17 H 2.187020 3.439526 3.903377 3.441773 2.158632 18 H 5.930720 5.105438 3.706033 3.208003 4.423829 19 H 6.662557 7.196735 6.592732 5.262889 4.513320 20 H 6.390117 6.733179 5.926646 4.511662 3.998122 21 H 6.004330 6.705776 6.245029 4.918717 3.915292 6 7 8 9 10 6 C 0.000000 7 C 3.835273 0.000000 8 O 4.818846 1.355912 0.000000 9 O 4.372955 1.225480 2.257745 0.000000 10 O 2.385077 2.945528 4.274192 2.773603 0.000000 11 C 3.342272 3.332634 4.666162 2.831004 1.386526 12 O 3.541715 3.466385 4.672683 3.146233 2.280481 13 C 4.594623 4.320365 5.624081 3.475077 2.371946 14 H 2.170229 5.432711 6.063747 6.239762 4.553716 15 H 3.433333 4.695061 4.754437 5.819407 5.300144 16 H 3.902480 2.715353 2.347437 3.936840 4.616916 17 H 1.099839 4.705578 5.795243 5.045035 2.580424 18 H 5.649078 1.893684 0.984652 2.292922 4.772305 19 H 5.356825 5.073017 6.332611 4.187291 3.309775 20 H 5.115744 4.030066 5.234891 2.990266 2.742178 21 H 4.610064 4.965228 6.292496 4.218255 2.541288 11 12 13 14 15 11 C 0.000000 12 O 1.213265 0.000000 13 C 1.502848 2.436674 0.000000 14 H 5.442876 5.415596 6.732327 0.000000 15 H 6.134414 5.936935 7.545390 2.519593 0.000000 16 H 5.278110 5.104937 6.583746 4.339875 2.499512 17 H 3.438378 3.758770 4.486107 2.519016 4.354790 18 H 5.002620 5.038397 5.763023 7.012839 5.732951 19 H 2.146392 2.624375 1.104256 7.425746 8.269468 20 H 2.129140 3.045373 1.109191 7.284102 7.817665 21 H 2.162051 3.221832 1.106688 6.702018 7.802563 16 17 18 19 20 16 H 0.000000 17 H 5.002039 0.000000 18 H 3.295814 6.570334 0.000000 19 H 7.314738 5.193867 6.410810 0.000000 20 H 6.547480 5.167205 5.215123 1.805285 0.000000 21 H 7.085067 4.286455 6.498614 1.819225 1.788216 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315807 -1.952462 -0.053318 2 6 0 2.975986 -0.740710 0.220656 3 6 0 2.257822 0.461944 0.202062 4 6 0 0.868423 0.487520 -0.073919 5 6 0 0.221886 -0.748464 -0.340471 6 6 0 0.940375 -1.954430 -0.333242 7 6 0 0.133188 1.788814 -0.119020 8 8 0 0.965816 2.853682 -0.012784 9 8 0 -1.078425 1.923614 -0.244012 10 8 0 -1.122467 -0.812886 -0.694014 11 6 0 -2.079018 -0.668347 0.299250 12 8 0 -1.791923 -0.611900 1.476706 13 6 0 -3.453732 -0.612192 -0.305363 14 1 0 2.871855 -2.902590 -0.049922 15 1 0 4.053339 -0.732792 0.444471 16 1 0 2.770600 1.412117 0.405670 17 1 0 0.403783 -2.888816 -0.553782 18 1 0 0.403506 3.661485 -0.041093 19 1 0 -4.216024 -0.752780 0.481102 20 1 0 -3.587802 0.385300 -0.771561 21 1 0 -3.567699 -1.372032 -1.101864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1168094 0.7416060 0.4910640 Leave Link 202 at Tue Nov 11 01:50:27 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.6506899859 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2084 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7758 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.858 Ang**2 GePol: Cavity volume = 203.953 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 459 Leave Link 301 at Tue Nov 11 01:50:28 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.71122947851 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 233 234 234 234. Leave Link 302 at Tue Nov 11 01:51:29 2003, MaxMem= 12582912 cpu: 60.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:51:29 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.583557894540 Leave Link 401 at Tue Nov 11 01:51:33 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 48 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.62150D-10 Emax= 0.53260D-09 E= -648.212653061020 DIIS: error= 9.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.212653061020 IErMin= 1 ErrMin= 9.36D-03 ErrMax= 9.36D-03 EMaxC= 1.00D-01 BMatC= 5.96D-02 BMatP= 5.96D-02 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.151 Goal= None Shift= 0.000 GapD= 0.151 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.91D-03 MaxDP=5.69D-02 OVMax= 6.56D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.91D-03 CP: 9.96D-01 QIter: Polarization charges converged after 36 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.68455D-10 Emax= 0.37990D-09 E= -648.290902051616 Delta-E= -0.078248990596 Rises=F Damp=F DIIS: error= 2.38D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.290902051616 IErMin= 2 ErrMin= 2.38D-03 ErrMax= 2.38D-03 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 5.96D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 Coeff-Com: 0.159D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.155D-01 0.984D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=1.72D-02 DE=-7.82D-02 OVMax= 2.55D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.10D-04 CP: 9.96D-01 9.49D-01 QIter: Polarization charges converged after 36 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16050D-09 Emax= 0.93994D-09 E= -648.288107671587 Delta-E= 0.002794380029 Rises=F Damp=F DIIS: error= 5.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.290902051616 IErMin= 2 ErrMin= 2.38D-03 ErrMax= 5.83D-03 EMaxC= 1.00D-01 BMatC= 4.82D-03 BMatP= 1.27D-03 IDIUse=3 WtCom= 1.16D-01 WtEn= 8.84D-01 Coeff-Com: -0.299D-02 0.676D+00 0.327D+00 Coeff-En: 0.000D+00 0.761D+00 0.239D+00 Coeff: -0.347D-03 0.751D+00 0.249D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=1.28D-02 DE= 2.79D-03 OVMax= 1.91D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 9.96D-01 9.60D-01 4.29D-01 QIter: Polarization charges converged after 36 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10584D-09 Emax= 0.60461D-09 E= -648.291765168449 Delta-E= -0.003657496861 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291765168449 IErMin= 4 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: -0.891D-03 0.290D+00 0.684D-01 0.643D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.887D-03 0.288D+00 0.680D-01 0.645D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.80D-05 MaxDP=1.98D-03 DE=-3.66D-03 OVMax= 2.65D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.95D-05 CP: 9.96D-01 9.70D-01 3.54D-01 5.90D-01 QIter: Polarization charges converged after 32 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22220D-09 Emax= 0.90774D-09 E= -648.291828083838 Delta-E= -0.000062915389 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291828083838 IErMin= 5 ErrMin= 3.24D-04 ErrMax= 3.24D-04 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 1.22D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: -0.185D-04 0.163D+00 0.298D-01 0.451D+00 0.356D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.211D+00 0.789D+00 Coeff: -0.185D-04 0.163D+00 0.297D-01 0.450D+00 0.357D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=9.85D-04 DE=-6.29D-05 OVMax= 1.32D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.64D-06 CP: 9.96D-01 9.70D-01 3.49D-01 6.67D-01 3.99D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14199D-09 Emax= 0.75845D-09 E= -648.291858479631 Delta-E= -0.000030395794 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291858479631 IErMin= 6 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 4.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-05 0.700D-01 0.126D-01 0.198D+00 0.174D+00 0.546D+00 Coeff: 0.678D-05 0.700D-01 0.126D-01 0.198D+00 0.174D+00 0.546D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.48D-04 DE=-3.04D-05 OVMax= 2.48D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 9.96D-01 9.70D-01 3.51D-01 6.68D-01 4.10D-01 CP: 6.56D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17450D-09 Emax= 0.69316D-09 E= -648.291858647704 Delta-E= -0.000000168072 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291858647704 IErMin= 7 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-05 0.215D-01 0.381D-02 0.627D-01 0.621D-01 0.404D+00 Coeff-Com: 0.446D+00 Coeff: -0.512D-05 0.215D-01 0.381D-02 0.627D-01 0.621D-01 0.404D+00 Coeff: 0.446D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.05D-04 DE=-1.68D-07 OVMax= 1.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 9.96D-01 9.70D-01 3.51D-01 6.69D-01 4.08D-01 CP: 7.39D-01 5.32D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11051D-09 Emax= 0.48109D-09 E= -648.291858760557 Delta-E= -0.000000112853 Rises=F Damp=F DIIS: error= 7.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291858760557 IErMin= 8 ErrMin= 7.52D-06 ErrMax= 7.52D-06 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-05 0.570D-02 0.988D-03 0.176D-01 0.204D-01 0.216D+00 Coeff-Com: 0.328D+00 0.412D+00 Coeff: -0.711D-05 0.570D-02 0.988D-03 0.176D-01 0.204D-01 0.216D+00 Coeff: 0.328D+00 0.412D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.96D-07 MaxDP=3.10D-05 DE=-1.13D-07 OVMax= 3.43D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 9.96D-01 9.70D-01 3.51D-01 6.68D-01 4.10D-01 CP: 7.46D-01 5.73D-01 4.99D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17473D-09 Emax= 0.87927D-09 E= -648.291858782351 Delta-E= -0.000000021794 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291858782351 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 8.12D-10 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-05 0.203D-02 0.334D-03 0.652D-02 0.819D-02 0.102D+00 Coeff-Com: 0.165D+00 0.238D+00 0.478D+00 Coeff: -0.359D-05 0.203D-02 0.334D-03 0.652D-02 0.819D-02 0.102D+00 Coeff: 0.165D+00 0.238D+00 0.478D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=7.89D-06 DE=-2.18D-08 OVMax= 1.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 9.96D-01 9.70D-01 3.51D-01 6.68D-01 4.10D-01 CP: 7.47D-01 5.72D-01 4.86D-01 5.87D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15898D-09 Emax= 0.83646D-09 E= -648.291858783009 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291858783009 IErMin=10 ErrMin= 4.86D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 8.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-05 0.388D-03 0.481D-04 0.135D-02 0.190D-02 0.299D-01 Coeff-Com: 0.528D-01 0.852D-01 0.305D+00 0.523D+00 Coeff: -0.117D-05 0.388D-03 0.481D-04 0.135D-02 0.190D-02 0.299D-01 Coeff: 0.528D-01 0.852D-01 0.305D+00 0.523D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=2.06D-06 DE=-6.58D-10 OVMax= 4.93D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 9.96D-01 9.70D-01 3.51D-01 6.68D-01 4.10D-01 CP: 7.48D-01 5.74D-01 4.97D-01 6.38D-01 5.53D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10666D-09 Emax= 0.49076D-09 E= -648.291858783079 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -648.291858783079 IErMin=11 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-06 0.126D-03 0.110D-04 0.465D-03 0.689D-03 0.120D-01 Coeff-Com: 0.218D-01 0.360D-01 0.145D+00 0.286D+00 0.498D+00 Coeff: -0.456D-06 0.126D-03 0.110D-04 0.465D-03 0.689D-03 0.120D-01 Coeff: 0.218D-01 0.360D-01 0.145D+00 0.286D+00 0.498D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=7.27D-07 DE=-6.99D-11 OVMax= 1.24D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 9.96D-01 9.70D-01 3.51D-01 6.68D-01 4.10D-01 CP: 7.48D-01 5.75D-01 4.97D-01 6.39D-01 5.91D-01 CP: 6.63D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16433D-09 Emax= 0.70824D-09 E= -648.291858783145 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -648.291858783145 IErMin=12 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 5.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-07 0.328D-05-0.327D-05 0.304D-04 0.658D-04 0.192D-02 Coeff-Com: 0.390D-02 0.676D-02 0.367D-01 0.901D-01 0.344D+00 0.516D+00 Coeff: -0.618D-07 0.328D-05-0.327D-05 0.304D-04 0.658D-04 0.192D-02 Coeff: 0.390D-02 0.676D-02 0.367D-01 0.901D-01 0.344D+00 0.516D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=2.73D-07 DE=-6.63D-11 OVMax= 4.38D-07 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11309D-09 Emax= 0.62371D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291858783 A.U. after 12 cycles Convg = 0.5902D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417155991731D+02 PE=-3.071320757509D+03 EE= 1.002662609567D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272810 (a.u.) = -648.291859 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277268 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.42 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.16 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.03 0.005 -0.09 1.46 -0.96 4 C4 2.55 0.004 -0.03 0.65 -0.24 5 C5 2.80 0.000 0.00 0.60 -0.26 6 C6 9.70 0.003 -0.11 1.60 -0.88 7 C7 6.57 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.31 1.75 -1.26 9 O9 10.21 0.113 -1.51 1.99 -1.15 10 O10 5.67 0.049 -0.41 1.03 -0.56 11 C11 3.24 -0.010 -0.01 0.77 -0.27 12 O12 14.26 0.157 -3.12 2.33 -1.52 13 C13 14.61 -0.018 -0.03 2.19 -1.35 14 H14 6.55 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.047 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.27 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.23 -0.030 -0.09 0.93 -0.57 21 H21 5.33 -0.035 -0.25 0.93 -0.76 Added spheres: 45.13 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291858783 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 01:56:24 2003, MaxMem= 12582912 cpu: 290.6 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 01:56:46 2003, MaxMem= 12582912 cpu: 21.8 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:56:46 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:57:16 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.24619018D-01-9.51583957D-02-7.21042332D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000699 0.000259013 0.000052739 2 6 0.000153542 -0.000171664 0.000114229 3 6 0.000162397 -0.000046486 -0.000096820 4 6 -0.000759902 -0.000156319 0.000082888 5 6 0.001104291 -0.000134291 -0.000093422 6 6 -0.000118514 0.000469951 -0.000087163 7 6 -0.001614254 0.001563102 0.000283730 8 8 0.000919718 -0.001190665 -0.000028407 9 8 0.000873379 -0.000187769 -0.000026313 10 8 -0.000103680 0.000195585 -0.000837819 11 6 -0.000698090 -0.000188740 0.001187020 12 8 -0.000009545 -0.000157521 -0.000513856 13 6 -0.000046030 0.000038405 -0.000326348 14 1 0.000088678 0.000130389 -0.000100860 15 1 0.000175992 0.000045261 0.000120517 16 1 0.000169468 -0.000180050 0.000067586 17 1 -0.000052571 0.000111870 -0.000035873 18 1 0.000126614 -0.000374012 -0.000027054 19 1 -0.000242436 -0.000034890 0.000192310 20 1 -0.000089611 -0.000062714 0.000087247 21 1 -0.000038746 0.000071546 -0.000014331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614254 RMS 0.000471251 Leave Link 716 at Tue Nov 11 01:57:16 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001798434 RMS 0.000352031 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 Eigenvalues --- 0.00201 0.00783 0.01352 0.01742 0.01908 Eigenvalues --- 0.02084 0.02097 0.02119 0.02132 0.02141 Eigenvalues --- 0.02155 0.02166 0.02245 0.03946 0.04908 Eigenvalues --- 0.07293 0.07409 0.07626 0.14583 0.15887 Eigenvalues --- 0.15993 0.16000 0.16001 0.16006 0.16093 Eigenvalues --- 0.16624 0.20091 0.21998 0.22506 0.24048 Eigenvalues --- 0.24685 0.24876 0.25163 0.25441 0.26790 Eigenvalues --- 0.30988 0.32793 0.33295 0.33996 0.34251 Eigenvalues --- 0.34617 0.34929 0.34948 0.35024 0.36055 Eigenvalues --- 0.37750 0.41470 0.42623 0.44635 0.45754 Eigenvalues --- 0.46295 0.48089 0.50244 0.52035 0.52479 Eigenvalues --- 0.91136 0.952281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.66656540D-05. Quartic linear search produced a step of 1.20757. Iteration 1 RMS(Cart)= 0.03382249 RMS(Int)= 0.00076589 Iteration 2 RMS(Cart)= 0.00099285 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65857 -0.00040 0.00003 -0.00082 -0.00079 2.65778 R2 2.65247 -0.00032 0.00044 -0.00072 -0.00028 2.65219 R3 2.08037 -0.00016 -0.00008 -0.00045 -0.00054 2.07983 R4 2.64729 -0.00022 0.00025 -0.00035 -0.00010 2.64719 R5 2.07942 -0.00020 -0.00007 -0.00050 -0.00057 2.07885 R6 2.67732 -0.00043 0.00007 -0.00128 -0.00120 2.67611 R7 2.07631 -0.00025 -0.00006 -0.00055 -0.00061 2.07571 R8 2.68362 -0.00038 -0.00075 -0.00067 -0.00141 2.68221 R9 2.82574 -0.00008 0.00075 -0.00035 0.00040 2.82614 R10 2.65278 -0.00066 -0.00065 -0.00129 -0.00194 2.65084 R11 2.62966 -0.00124 0.00252 -0.00300 -0.00049 2.62917 R12 2.07839 -0.00013 -0.00002 -0.00030 -0.00033 2.07807 R13 2.56230 -0.00180 -0.00208 -0.00160 -0.00368 2.55862 R14 2.31582 0.00077 0.00063 0.00018 0.00081 2.31663 R15 1.86072 -0.00029 0.00044 -0.00061 -0.00018 1.86055 R16 2.62015 -0.00129 -0.00402 -0.00119 -0.00520 2.61495 R17 2.29274 0.00051 0.00172 -0.00017 0.00155 2.29429 R18 2.83997 -0.00038 -0.00035 -0.00031 -0.00066 2.83931 R19 2.08674 -0.00031 -0.00015 -0.00076 -0.00091 2.08584 R20 2.09607 -0.00002 0.00006 -0.00022 -0.00016 2.09591 R21 2.09134 -0.00006 0.00006 -0.00012 -0.00006 2.09128 A1 2.09425 0.00003 0.00007 0.00036 0.00042 2.09467 A2 2.10105 -0.00001 0.00002 -0.00023 -0.00020 2.10085 A3 2.08788 -0.00002 -0.00009 -0.00013 -0.00022 2.08766 A4 2.09011 -0.00002 0.00031 0.00008 0.00038 2.09049 A5 2.10046 0.00001 -0.00017 -0.00011 -0.00028 2.10018 A6 2.09260 0.00001 -0.00013 0.00004 -0.00009 2.09250 A7 2.11862 -0.00012 -0.00045 -0.00100 -0.00145 2.11717 A8 2.09521 0.00009 -0.00044 0.00105 0.00060 2.09581 A9 2.06936 0.00004 0.00089 -0.00004 0.00084 2.07020 A10 2.05706 0.00011 -0.00028 0.00128 0.00098 2.05804 A11 2.09876 0.00058 0.00083 0.00233 0.00312 2.10188 A12 2.12692 -0.00069 -0.00042 -0.00331 -0.00378 2.12314 A13 2.11030 0.00000 0.00128 -0.00063 0.00065 2.11095 A14 2.12681 -0.00029 -0.00342 -0.00268 -0.00611 2.12071 A15 2.04429 0.00029 0.00200 0.00323 0.00522 2.04951 A16 2.09597 0.00001 -0.00093 -0.00005 -0.00098 2.09499 A17 2.11678 0.00002 -0.00055 0.00032 -0.00022 2.11656 A18 2.07043 -0.00004 0.00147 -0.00027 0.00120 2.07163 A19 1.95968 -0.00018 -0.00052 -0.00084 -0.00138 1.95830 A20 2.19559 -0.00040 -0.00139 -0.00074 -0.00215 2.19344 A21 2.12790 0.00058 0.00194 0.00161 0.00354 2.13144 A22 1.86645 -0.00049 0.00422 -0.00459 -0.00038 1.86607 A23 2.07106 -0.00032 -0.00221 -0.00257 -0.00478 2.06629 A24 2.13747 0.00026 -0.00028 0.00023 -0.00004 2.13743 A25 1.92491 -0.00037 0.00154 -0.00133 0.00020 1.92512 A26 2.22076 0.00012 -0.00126 0.00111 -0.00014 2.22061 A27 1.91790 0.00000 0.00003 0.00038 0.00041 1.91831 A28 1.88942 -0.00007 0.00230 -0.00130 0.00100 1.89042 A29 1.93702 -0.00002 -0.00074 -0.00050 -0.00124 1.93579 A30 1.90752 0.00011 -0.00011 0.00170 0.00159 1.90911 A31 1.93274 0.00003 -0.00074 0.00034 -0.00041 1.93233 A32 1.87811 -0.00004 -0.00066 -0.00064 -0.00130 1.87681 D1 -0.00899 0.00003 0.00063 0.00248 0.00311 -0.00588 D2 3.13768 0.00002 0.00092 0.00110 0.00202 3.13970 D3 3.13248 0.00006 -0.00054 0.00403 0.00349 3.13597 D4 -0.00404 0.00005 -0.00025 0.00265 0.00240 -0.00164 D5 0.00015 -0.00002 -0.00177 -0.00120 -0.00297 -0.00282 D6 3.13778 0.00000 -0.00279 -0.00106 -0.00386 3.13392 D7 -3.14133 -0.00005 -0.00060 -0.00274 -0.00334 3.13852 D8 -0.00369 -0.00003 -0.00163 -0.00261 -0.00424 -0.00793 D9 0.01213 -0.00005 0.00180 -0.00231 -0.00052 0.01161 D10 -3.13117 -0.00002 0.00003 -0.00276 -0.00274 -3.13391 D11 -3.13451 -0.00004 0.00151 -0.00094 0.00056 -3.13395 D12 0.00537 -0.00001 -0.00026 -0.00139 -0.00166 0.00371 D13 -0.00620 0.00005 -0.00300 0.00083 -0.00216 -0.00836 D14 -3.11639 0.00000 -0.00722 -0.00971 -0.01697 -3.13336 D15 3.13708 0.00002 -0.00126 0.00127 0.00003 3.13711 D16 0.02689 -0.00004 -0.00548 -0.00927 -0.01478 0.01211 D17 -0.00280 -0.00004 0.00184 0.00047 0.00231 -0.00049 D18 -3.07835 0.00000 0.00448 0.00193 0.00640 -3.07195 D19 3.10686 0.00004 0.00616 0.01131 0.01744 3.12430 D20 0.03131 0.00008 0.00880 0.01276 0.02153 0.05284 D21 0.11231 -0.00023 0.04150 0.01726 0.05876 0.17107 D22 -3.03629 0.00013 0.04510 0.02331 0.06839 -2.96790 D23 -2.99660 -0.00030 0.03710 0.00619 0.04330 -2.95330 D24 0.13798 0.00005 0.04070 0.01224 0.05293 0.19092 D25 0.00580 0.00002 0.00050 -0.00029 0.00022 0.00601 D26 -3.13194 0.00000 0.00150 -0.00042 0.00109 -3.13085 D27 3.08436 -0.00004 -0.00221 -0.00188 -0.00412 3.08024 D28 -0.05338 -0.00006 -0.00121 -0.00202 -0.00324 -0.05662 D29 -1.34856 -0.00022 -0.04296 -0.02723 -0.07019 -1.41875 D30 1.85671 -0.00017 -0.04039 -0.02571 -0.06610 1.79061 D31 -3.13076 0.00022 0.00520 0.00847 0.01368 -3.11708 D32 0.01753 -0.00011 0.00178 0.00270 0.00447 0.02200 D33 -0.12182 -0.00029 0.01883 -0.01044 0.00839 -0.11343 D34 3.02971 -0.00032 0.01807 -0.01179 0.00629 3.03600 D35 2.89448 0.00001 0.00753 0.00862 0.01615 2.91063 D36 -1.30662 0.00009 0.00880 0.01012 0.01892 -1.28771 D37 0.75083 -0.00001 0.00896 0.00827 0.01723 0.76805 D38 -0.23658 -0.00002 0.00672 0.00720 0.01392 -0.22266 D39 1.84551 0.00006 0.00798 0.00870 0.01669 1.86219 D40 -2.38023 -0.00004 0.00815 0.00685 0.01500 -2.36523 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.175059 0.001800 NO RMS Displacement 0.033920 0.001200 NO Predicted change in Energy=-2.413024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:57:16 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925919 -2.313365 0.092648 2 6 0 -2.789687 -1.259869 -0.256807 3 6 0 -2.308949 0.055706 -0.278903 4 6 0 -0.959197 0.351189 0.031424 5 6 0 -0.105183 -0.728410 0.377436 6 6 0 -0.585404 -2.045989 0.410904 7 6 0 -0.469347 1.764084 0.011996 8 8 0 -1.481468 2.654835 -0.112071 9 8 0 0.702207 2.115773 0.093387 10 8 0 1.211112 -0.515758 0.774753 11 6 0 2.169541 -0.316429 -0.203259 12 8 0 1.927048 -0.434335 -1.387022 13 6 0 3.487872 0.039311 0.423605 14 1 0 -2.294653 -3.350042 0.118299 15 1 0 -3.840901 -1.463737 -0.508936 16 1 0 -2.981013 0.883070 -0.544077 17 1 0 0.105993 -2.852946 0.693848 18 1 0 -1.073263 3.550371 -0.139309 19 1 0 4.293451 -0.035294 -0.327261 20 1 0 3.426743 1.082417 0.795503 21 1 0 3.700866 -0.612398 1.292282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406438 0.000000 3 C 2.428428 1.400834 0.000000 4 C 2.835163 2.455459 1.416138 0.000000 5 C 2.430693 2.809142 2.429446 1.419366 0.000000 6 C 1.403481 2.433657 2.804205 2.455644 1.402763 7 C 4.330555 3.821064 2.527314 1.495528 2.545327 8 O 4.992241 4.130048 2.732770 2.366463 3.685123 9 O 5.150176 4.869386 3.667361 2.424429 2.970175 10 O 3.679351 4.198120 3.718547 2.452422 1.391299 11 C 4.565973 5.048455 4.494562 3.207771 2.383549 12 O 4.534924 4.920009 4.405876 3.310506 2.707352 13 C 5.912169 6.446594 5.839257 4.475208 3.674448 14 H 1.100600 2.180501 3.428862 3.935747 3.425476 15 H 2.179662 1.100082 2.169907 3.448212 3.909214 16 H 3.425762 2.170557 1.098416 2.168373 3.422931 17 H 2.186608 3.438983 3.903646 3.440918 2.158324 18 H 5.929943 5.108652 3.709325 3.205764 4.417259 19 H 6.636753 7.188560 6.603205 5.279047 4.508324 20 H 6.377800 6.725895 5.925087 4.511649 3.991037 21 H 5.999427 6.704191 6.247629 4.922850 3.916173 6 7 8 9 10 6 C 0.000000 7 C 3.832656 0.000000 8 O 4.813957 1.353965 0.000000 9 O 4.367953 1.225906 2.258592 0.000000 10 O 2.387773 2.933158 4.253128 2.765537 0.000000 11 C 3.310332 3.367283 4.708141 2.855989 1.383773 12 O 3.484592 3.540199 4.773516 3.192945 2.278698 13 C 4.576047 4.336340 5.641122 3.490081 2.369608 14 H 2.169725 5.431144 6.064066 6.233532 4.555709 15 H 3.432693 4.696550 4.763094 5.815110 5.298052 16 H 3.902604 2.719168 2.361020 3.935991 4.611935 17 H 1.099667 4.702436 5.788367 5.040257 2.586558 18 H 5.644465 1.891674 0.984559 2.294453 4.752608 19 H 5.328321 5.102656 6.374386 4.207264 3.308489 20 H 5.102172 4.032129 5.233233 2.997313 2.731962 21 H 4.604793 4.967642 6.285190 4.227555 2.544809 11 12 13 14 15 11 C 0.000000 12 O 1.214084 0.000000 13 C 1.502499 2.436982 0.000000 14 H 5.406962 5.346971 6.709583 0.000000 15 H 6.126595 5.924520 7.539210 2.518423 0.000000 16 H 5.299355 5.151231 6.595059 4.339248 2.499629 17 H 3.390715 3.673682 4.458170 2.518226 4.353684 18 H 5.046980 5.141648 5.783457 7.012407 5.739139 19 H 2.146021 2.623393 1.103777 7.388450 8.260819 20 H 2.129519 3.051727 1.109106 7.269090 7.810449 21 H 2.160832 3.218199 1.106657 6.694713 7.800475 16 17 18 19 20 16 H 0.000000 17 H 5.001988 0.000000 18 H 3.304216 6.564089 0.000000 19 H 7.335409 5.149430 6.457085 0.000000 20 H 6.549317 5.150223 5.216773 1.805840 0.000000 21 H 7.089157 4.278000 6.493875 1.818551 1.787270 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260527 -1.994607 -0.058673 2 6 0 2.954082 -0.803619 0.221678 3 6 0 2.271104 0.419340 0.205918 4 6 0 0.884495 0.484191 -0.074359 5 6 0 0.204798 -0.730857 -0.350527 6 6 0 0.887311 -1.956378 -0.346028 7 6 0 0.176997 1.801599 -0.096396 8 8 0 1.037424 2.845445 -0.039196 9 8 0 -1.037163 1.960153 -0.155749 10 8 0 -1.137716 -0.746298 -0.715399 11 6 0 -2.091886 -0.657454 0.282847 12 8 0 -1.805396 -0.683030 1.462368 13 6 0 -3.464652 -0.542243 -0.316938 14 1 0 2.788560 -2.960258 -0.054171 15 1 0 4.030079 -0.827757 0.449340 16 1 0 2.809350 1.353280 0.417026 17 1 0 0.326314 -2.874023 -0.575105 18 1 0 0.492896 3.665707 -0.035257 19 1 0 -4.229888 -0.709596 0.460706 20 1 0 -3.578972 0.479920 -0.731946 21 1 0 -3.592188 -1.257259 -1.151910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1103315 0.7433116 0.4900431 Leave Link 202 at Tue Nov 11 01:57:17 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.4175501453 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2101 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7829 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.875 Ang**2 GePol: Cavity volume = 204.321 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 426 Leave Link 301 at Tue Nov 11 01:57:18 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.71055200436 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 233 234 234 234. Leave Link 302 at Tue Nov 11 01:58:19 2003, MaxMem= 12582912 cpu: 60.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:58:19 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.579469181067 Leave Link 401 at Tue Nov 11 01:58:23 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 51 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.74951D-10 Emax= 0.46097D-09 E= -648.281329707817 DIIS: error= 4.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.281329707817 IErMin= 1 ErrMin= 4.16D-03 ErrMax= 4.16D-03 EMaxC= 1.00D-01 BMatC= 7.50D-03 BMatP= 7.50D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 GapD= 0.145 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.88D-04 MaxDP=2.49D-02 OVMax= 3.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.88D-04 CP: 9.99D-01 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.74726D-10 Emax= 0.55279D-09 E= -648.291680431552 Delta-E= -0.010350723736 Rises=F Damp=F DIIS: error= 6.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291680431552 IErMin= 2 ErrMin= 6.75D-04 ErrMax= 6.75D-04 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 7.50D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03 Coeff-Com: 0.138D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.137D-01 0.986D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=7.47D-03 DE=-1.04D-02 OVMax= 9.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 9.99D-01 9.51D-01 QIter: Polarization charges converged after 39 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10025D-09 Emax= 0.66965D-09 E= -648.291271531545 Delta-E= 0.000408900007 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291680431552 IErMin= 2 ErrMin= 6.75D-04 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 6.83D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 Coeff-Com: -0.453D-02 0.686D+00 0.319D+00 Coeff-En: 0.000D+00 0.769D+00 0.231D+00 Coeff: -0.885D-03 0.753D+00 0.248D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=9.94D-05 MaxDP=5.21D-03 DE= 4.09D-04 OVMax= 6.87D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.74D-05 CP: 9.99D-01 9.61D-01 4.11D-01 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12781D-09 Emax= 0.90000D-09 E= -648.291800948158 Delta-E= -0.000529416613 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291800948158 IErMin= 4 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.229D-03 0.260D+00 0.590D-01 0.681D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D-03 0.260D+00 0.589D-01 0.682D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=4.67D-04 DE=-5.29D-04 OVMax= 6.81D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.73D-06 CP: 9.99D-01 9.70D-01 3.39D-01 6.82D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11851D-09 Emax= 0.61524D-09 E= -648.291808779880 Delta-E= -0.000007831721 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291808779880 IErMin= 5 ErrMin= 5.85D-05 ErrMax= 5.85D-05 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-05 0.161D+00 0.344D-01 0.449D+00 0.355D+00 Coeff: 0.270D-05 0.161D+00 0.344D-01 0.449D+00 0.355D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=2.86D-04 DE=-7.83D-06 OVMax= 2.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 9.99D-01 9.70D-01 3.40D-01 7.04D-01 4.23D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10594D-09 Emax= 0.63451D-09 E= -648.291809922002 Delta-E= -0.000001142122 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291809922002 IErMin= 6 ErrMin= 9.89D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-06 0.636D-01 0.137D-01 0.180D+00 0.179D+00 0.563D+00 Coeff: -0.438D-06 0.636D-01 0.137D-01 0.180D+00 0.179D+00 0.563D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=5.93D-05 DE=-1.14D-06 OVMax= 8.73D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 9.99D-01 9.70D-01 3.41D-01 7.04D-01 4.44D-01 CP: 6.90D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10120D-09 Emax= 0.65191D-09 E= -648.291809930157 Delta-E= -0.000000008155 Rises=F Damp=F DIIS: error= 9.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291809930157 IErMin= 7 ErrMin= 9.15D-06 ErrMax= 9.15D-06 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-05 0.173D-01 0.388D-02 0.503D-01 0.689D-01 0.450D+00 Coeff-Com: 0.409D+00 Coeff: -0.665D-05 0.173D-01 0.388D-02 0.503D-01 0.689D-01 0.450D+00 Coeff: 0.409D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=3.17D-05 DE=-8.15D-09 OVMax= 4.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 9.99D-01 9.70D-01 3.40D-01 7.05D-01 4.45D-01 CP: 7.62D-01 4.87D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15673D-09 Emax= 0.76685D-09 E= -648.291809945624 Delta-E= -0.000000015467 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291809945624 IErMin= 8 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-05 0.512D-02 0.120D-02 0.154D-01 0.277D-01 0.237D+00 Coeff-Com: 0.268D+00 0.445D+00 Coeff: -0.583D-05 0.512D-02 0.120D-02 0.154D-01 0.277D-01 0.237D+00 Coeff: 0.268D+00 0.445D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=7.53D-06 DE=-1.55D-08 OVMax= 1.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.41D-08 CP: 9.99D-01 9.70D-01 3.40D-01 7.04D-01 4.47D-01 CP: 7.78D-01 4.96D-01 4.73D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21441D-09 Emax= 0.88133D-09 E= -648.291809946651 Delta-E= -0.000000001027 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291809946651 IErMin= 9 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 6.91D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-05 0.152D-02 0.368D-03 0.469D-02 0.104D-01 0.101D+00 Coeff-Com: 0.121D+00 0.260D+00 0.501D+00 Coeff: -0.294D-05 0.152D-02 0.368D-03 0.469D-02 0.104D-01 0.101D+00 Coeff: 0.121D+00 0.260D+00 0.501D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=2.44D-06 DE=-1.03D-09 OVMax= 4.61D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 9.99D-01 9.70D-01 3.40D-01 7.04D-01 4.47D-01 CP: 7.78D-01 5.00D-01 5.06D-01 5.12D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22101D-09 Emax= 0.77571D-09 E= -648.291809946699 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291809946699 IErMin=10 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 6.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-05 0.363D-03 0.918D-04 0.118D-02 0.337D-02 0.366D-01 Coeff-Com: 0.463D-01 0.116D+00 0.335D+00 0.461D+00 Coeff: -0.105D-05 0.363D-03 0.918D-04 0.118D-02 0.337D-02 0.366D-01 Coeff: 0.463D-01 0.116D+00 0.335D+00 0.461D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=6.17D-07 DE=-4.84D-11 OVMax= 1.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.92D-09 CP: 9.99D-01 9.70D-01 3.40D-01 7.04D-01 4.47D-01 CP: 7.78D-01 5.02D-01 5.12D-01 5.90D-01 5.27D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15420D-09 Emax= 0.64727D-09 E= -648.291809946727 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -648.291809946727 IErMin=11 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-06 0.803D-04 0.211D-04 0.279D-03 0.102D-02 0.121D-01 Coeff-Com: 0.157D-01 0.424D-01 0.143D+00 0.245D+00 0.540D+00 Coeff: -0.347D-06 0.803D-04 0.211D-04 0.279D-03 0.102D-02 0.121D-01 Coeff: 0.157D-01 0.424D-01 0.143D+00 0.245D+00 0.540D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=4.52D-09 MaxDP=2.10D-07 DE=-2.72D-11 OVMax= 3.32D-07 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.68154D-10 Emax= 0.68396D-09 Error on total polarization charges = 0.01964 SCF Done: E(RB-VWN5+P8) = -648.291809947 A.U. after 11 cycles Convg = 0.4516D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417307968615D+02 PE=-3.070853740027D+03 EE= 1.002413583073D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272649 (a.u.) = -648.291810 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277148 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -12.02 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.46 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.20 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.004 -0.09 1.46 -0.96 4 C4 2.58 0.004 -0.03 0.66 -0.25 5 C5 2.63 0.000 0.00 0.58 -0.26 6 C6 9.60 0.003 -0.12 1.59 -0.86 7 C7 6.71 -0.023 0.01 1.22 -0.74 8 O8 11.02 0.045 -0.30 1.76 -1.26 9 O9 9.85 0.109 -1.45 2.00 -1.15 10 O10 5.64 0.048 -0.41 1.03 -0.57 11 C11 3.23 -0.010 -0.02 0.78 -0.26 12 O12 13.76 0.152 -3.06 2.35 -1.53 13 C13 14.76 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.62 -0.034 -0.23 0.80 -0.59 17 H17 6.02 -0.046 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.29 1.19 -0.92 19 H19 5.25 -0.032 -0.12 0.93 -0.74 20 H20 4.23 -0.030 -0.08 0.94 -0.56 21 H21 5.34 -0.035 -0.25 0.93 -0.76 Added spheres: 45.96 0.046 -1.98 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291809947 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:02:58 2003, MaxMem= 12582912 cpu: 273.9 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:03:20 2003, MaxMem= 12582912 cpu: 22.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:03:20 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:03:50 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.35411632D-01-5.94476953D-02-7.50027705D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019065 0.000047175 0.000004539 2 6 0.000058356 -0.000102564 0.000001143 3 6 0.000129987 0.000029630 0.000156687 4 6 -0.000179539 -0.000173122 -0.000109085 5 6 0.000567335 0.000081431 0.000147841 6 6 -0.000193856 0.000042288 0.000007675 7 6 -0.000536552 0.000519862 -0.000187484 8 8 0.000442725 -0.000269313 -0.000017982 9 8 0.000052768 0.000015831 0.000112013 10 8 -0.000293470 -0.000218910 -0.000233585 11 6 -0.000284213 -0.000086072 -0.000121648 12 8 0.000261262 0.000112936 0.000176539 13 6 0.000027363 0.000164961 -0.000117108 14 1 -0.000017744 -0.000016208 0.000005240 15 1 -0.000018855 0.000012330 0.000036655 16 1 -0.000015436 0.000033983 -0.000011429 17 1 0.000037662 -0.000009683 0.000033981 18 1 0.000020448 -0.000103351 0.000044213 19 1 -0.000022694 -0.000002133 0.000025010 20 1 -0.000047445 -0.000057270 0.000007149 21 1 -0.000007168 -0.000021801 0.000039634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567335 RMS 0.000172491 Leave Link 716 at Tue Nov 11 02:03:50 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000597527 RMS 0.000121305 Search for a local minimum. Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 Trust test=-2.02D+01 RLast= 1.60D-01 DXMaxT set to 1.06D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.86769. Iteration 1 RMS(Cart)= 0.02947988 RMS(Int)= 0.00057818 Iteration 2 RMS(Cart)= 0.00074141 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65778 -0.00007 0.00068 0.00000 0.00068 2.65847 R2 2.65219 -0.00004 0.00024 0.00000 0.00024 2.65244 R3 2.07983 0.00002 0.00046 0.00000 0.00046 2.08030 R4 2.64719 0.00003 0.00009 0.00000 0.00009 2.64728 R5 2.07885 0.00001 0.00049 0.00000 0.00049 2.07935 R6 2.67611 -0.00015 0.00104 0.00000 0.00104 2.67716 R7 2.07571 0.00004 0.00053 0.00000 0.00053 2.07623 R8 2.68221 0.00007 0.00122 0.00000 0.00122 2.68343 R9 2.82614 0.00015 -0.00035 0.00000 -0.00035 2.82579 R10 2.65084 0.00003 0.00169 0.00000 0.00169 2.65252 R11 2.62917 -0.00043 0.00042 0.00000 0.00042 2.62960 R12 2.07807 0.00004 0.00028 0.00000 0.00028 2.07835 R13 2.55862 -0.00060 0.00319 0.00000 0.00319 2.56182 R14 2.31663 0.00006 -0.00070 0.00000 -0.00070 2.31593 R15 1.86055 -0.00008 0.00015 0.00000 0.00015 1.86070 R16 2.61495 -0.00005 0.00451 0.00000 0.00451 2.61947 R17 2.29429 -0.00024 -0.00134 0.00000 -0.00134 2.29294 R18 2.83931 -0.00004 0.00057 0.00000 0.00057 2.83988 R19 2.08584 -0.00004 0.00079 0.00000 0.00079 2.08662 R20 2.09591 -0.00005 0.00014 0.00000 0.00014 2.09605 R21 2.09128 0.00005 0.00005 0.00000 0.00005 2.09133 A1 2.09467 -0.00001 -0.00036 0.00000 -0.00036 2.09431 A2 2.10085 -0.00001 0.00017 0.00000 0.00017 2.10102 A3 2.08766 0.00002 0.00019 0.00000 0.00019 2.08786 A4 2.09049 0.00001 -0.00033 0.00000 -0.00033 2.09016 A5 2.10018 0.00001 0.00024 0.00000 0.00024 2.10043 A6 2.09250 -0.00002 0.00008 0.00000 0.00008 2.09258 A7 2.11717 0.00001 0.00126 0.00000 0.00126 2.11842 A8 2.09581 0.00001 -0.00052 0.00000 -0.00052 2.09529 A9 2.07020 -0.00002 -0.00073 0.00000 -0.00073 2.06947 A10 2.05804 0.00003 -0.00085 0.00000 -0.00085 2.05719 A11 2.10188 0.00001 -0.00271 0.00000 -0.00270 2.09918 A12 2.12314 -0.00004 0.00328 0.00000 0.00329 2.12642 A13 2.11095 -0.00007 -0.00056 0.00000 -0.00057 2.11038 A14 2.12071 -0.00003 0.00530 0.00000 0.00530 2.12601 A15 2.04951 0.00010 -0.00453 0.00000 -0.00453 2.04498 A16 2.09499 0.00004 0.00085 0.00000 0.00085 2.09584 A17 2.11656 0.00000 0.00019 0.00000 0.00019 2.11675 A18 2.07163 -0.00004 -0.00104 0.00000 -0.00104 2.07059 A19 1.95830 0.00015 0.00120 0.00000 0.00120 1.95950 A20 2.19344 -0.00008 0.00186 0.00000 0.00186 2.19531 A21 2.13144 -0.00006 -0.00307 0.00000 -0.00307 2.12837 A22 1.86607 -0.00013 0.00033 0.00000 0.00033 1.86640 A23 2.06629 0.00050 0.00414 0.00000 0.00414 2.07043 A24 2.13743 0.00037 0.00004 0.00000 0.00004 2.13746 A25 1.92512 -0.00021 -0.00018 0.00000 -0.00018 1.92494 A26 2.22061 -0.00016 0.00012 0.00000 0.00013 2.22074 A27 1.91831 0.00003 -0.00035 0.00000 -0.00035 1.91795 A28 1.89042 -0.00006 -0.00087 0.00000 -0.00087 1.88956 A29 1.93579 -0.00002 0.00107 0.00000 0.00107 1.93686 A30 1.90911 0.00004 -0.00138 0.00000 -0.00138 1.90773 A31 1.93233 0.00001 0.00035 0.00000 0.00035 1.93268 A32 1.87681 0.00000 0.00113 0.00000 0.00113 1.87794 D1 -0.00588 0.00001 -0.00270 0.00000 -0.00270 -0.00858 D2 3.13970 0.00003 -0.00175 0.00000 -0.00175 3.13794 D3 3.13597 -0.00002 -0.00303 0.00000 -0.00303 3.13294 D4 -0.00164 0.00001 -0.00208 0.00000 -0.00208 -0.00372 D5 -0.00282 0.00000 0.00257 0.00000 0.00257 -0.00025 D6 3.13392 -0.00004 0.00335 0.00000 0.00335 3.13727 D7 3.13852 0.00002 0.00290 0.00000 0.00290 3.14142 D8 -0.00793 -0.00002 0.00368 0.00000 0.00368 -0.00425 D9 0.01161 0.00000 0.00045 0.00000 0.00045 0.01206 D10 -3.13391 0.00001 0.00238 0.00000 0.00238 -3.13153 D11 -3.13395 -0.00002 -0.00049 0.00000 -0.00049 -3.13444 D12 0.00371 -0.00001 0.00144 0.00000 0.00144 0.00515 D13 -0.00836 -0.00001 0.00188 0.00000 0.00188 -0.00648 D14 -3.13336 0.00003 0.01472 0.00000 0.01473 -3.11863 D15 3.13711 -0.00001 -0.00002 0.00000 -0.00002 3.13708 D16 0.01211 0.00002 0.01282 0.00000 0.01283 0.02493 D17 -0.00049 0.00001 -0.00201 0.00000 -0.00201 -0.00250 D18 -3.07195 0.00008 -0.00555 0.00000 -0.00555 -3.07750 D19 3.12430 -0.00002 -0.01513 0.00000 -0.01513 3.10917 D20 0.05284 0.00005 -0.01868 0.00000 -0.01868 0.03416 D21 0.17107 -0.00006 -0.05099 0.00000 -0.05099 0.12008 D22 -2.96790 -0.00012 -0.05934 0.00000 -0.05934 -3.02724 D23 -2.95330 -0.00002 -0.03757 0.00000 -0.03757 -2.99087 D24 0.19092 -0.00009 -0.04593 0.00000 -0.04593 0.14499 D25 0.00601 0.00000 -0.00019 0.00000 -0.00019 0.00583 D26 -3.13085 0.00003 -0.00095 0.00000 -0.00095 -3.13180 D27 3.08024 -0.00007 0.00357 0.00000 0.00358 3.08382 D28 -0.05662 -0.00004 0.00282 0.00000 0.00282 -0.05380 D29 -1.41875 0.00015 0.06091 0.00000 0.06091 -1.35784 D30 1.79061 0.00022 0.05735 0.00000 0.05735 1.84796 D31 -3.11708 -0.00006 -0.01187 0.00000 -0.01187 -3.12895 D32 0.02200 0.00000 -0.00388 0.00000 -0.00388 0.01812 D33 -0.11343 -0.00005 -0.00728 0.00000 -0.00728 -0.12071 D34 3.03600 -0.00012 -0.00545 0.00000 -0.00545 3.03055 D35 2.91063 0.00005 -0.01402 0.00000 -0.01402 2.89661 D36 -1.28771 0.00007 -0.01641 0.00000 -0.01641 -1.30412 D37 0.76805 0.00003 -0.01495 0.00000 -0.01495 0.75311 D38 -0.22266 -0.00004 -0.01208 0.00000 -0.01208 -0.23474 D39 1.86219 -0.00001 -0.01448 0.00000 -0.01448 1.84772 D40 -2.36523 -0.00005 -0.01301 0.00000 -0.01301 -2.37824 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.151796 0.001800 NO RMS Displacement 0.029445 0.001200 NO Predicted change in Energy=-4.675019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:03:50 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937193 -2.317505 0.104182 2 6 0 -2.793754 -1.259917 -0.252046 3 6 0 -2.303398 0.051993 -0.282109 4 6 0 -0.951216 0.341286 0.025988 5 6 0 -0.103629 -0.742858 0.376221 6 6 0 -0.594016 -2.057409 0.417784 7 6 0 -0.461085 1.753979 0.014811 8 8 0 -1.466899 2.645370 -0.162838 9 8 0 0.703606 2.109480 0.152839 10 8 0 1.217306 -0.544837 0.766414 11 6 0 2.167249 -0.290023 -0.210378 12 8 0 1.916030 -0.354008 -1.395734 13 6 0 3.488372 0.045570 0.422412 14 1 0 -2.313796 -3.351341 0.139035 15 1 0 -3.846851 -1.457673 -0.502316 16 1 0 -2.970518 0.882704 -0.550444 17 1 0 0.093050 -2.867508 0.702871 18 1 0 -1.058407 3.541254 -0.169281 19 1 0 4.290246 -0.000088 -0.335319 20 1 0 3.427043 1.075395 0.829816 21 1 0 3.707711 -0.635679 1.266533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406800 0.000000 3 C 2.428548 1.400879 0.000000 4 C 2.836799 2.456847 1.416690 0.000000 5 C 2.432174 2.810488 2.429850 1.420012 0.000000 6 C 1.403610 2.433826 2.803821 2.456589 1.403656 7 C 4.331727 3.820488 2.525675 1.495345 2.548056 8 O 4.992254 4.125503 2.727555 2.368626 3.691772 9 O 5.155034 4.873222 3.669401 2.425085 2.972770 10 O 3.678555 4.199667 3.721689 2.456814 1.391522 11 C 4.588690 5.055095 4.484284 3.190493 2.388733 12 O 4.577378 4.930594 4.382758 3.275031 2.714784 13 C 5.926394 6.451690 5.834466 4.467051 3.677802 14 H 1.100846 2.181136 3.429308 3.937625 3.427138 15 H 2.180354 1.100344 2.170214 3.449646 3.910818 16 H 3.426022 2.170510 1.098696 2.168637 3.423480 17 H 2.186966 3.439455 3.903413 3.441659 2.158592 18 H 5.930607 5.105832 3.706436 3.207712 4.422984 19 H 6.659172 7.195634 6.594064 5.264979 4.512664 20 H 6.388532 6.732194 5.926355 4.511564 3.997179 21 H 6.003710 6.705580 6.245367 4.919249 3.915412 6 7 8 9 10 6 C 0.000000 7 C 3.834936 0.000000 8 O 4.818213 1.355654 0.000000 9 O 4.372296 1.225536 2.257858 0.000000 10 O 2.385436 2.943886 4.271521 2.772320 0.000000 11 C 3.338087 3.337184 4.671812 2.834041 1.386162 12 O 3.534226 3.476194 4.686204 3.152272 2.280245 13 C 4.592215 4.322386 5.626384 3.476682 2.371636 14 H 2.170162 5.432519 6.063737 6.239028 4.553982 15 H 3.433250 4.695268 4.755457 5.818975 5.299871 16 H 3.902498 2.715858 2.349064 3.936848 4.616261 17 H 1.099816 4.705171 5.794369 5.044375 2.581238 18 H 5.648480 1.893418 0.984640 2.293126 4.769752 19 H 5.353106 5.076858 6.338211 4.189577 3.309611 20 H 5.114015 4.030168 5.234583 2.990776 2.740823 21 H 4.609397 4.965494 6.291659 4.219106 2.541748 11 12 13 14 15 11 C 0.000000 12 O 1.213374 0.000000 13 C 1.502802 2.436715 0.000000 14 H 5.438154 5.406565 6.729373 0.000000 15 H 6.133354 5.935239 7.544559 2.519438 0.000000 16 H 5.280870 5.111000 6.585174 4.339793 2.499528 17 H 3.432164 3.747676 4.482509 2.518912 4.354645 18 H 5.008515 5.052180 5.765683 7.012768 5.733725 19 H 2.146343 2.624241 1.104193 7.420868 8.268300 20 H 2.129190 3.046215 1.109180 7.282198 7.816684 21 H 2.161889 3.221355 1.106684 6.701091 7.802301 16 17 18 19 20 16 H 0.000000 17 H 5.002033 0.000000 18 H 3.296869 6.569530 0.000000 19 H 7.317396 5.188100 6.416911 0.000000 20 H 6.547598 5.165085 5.215162 1.805359 0.000000 21 H 7.085593 4.285387 6.498015 1.819136 1.788091 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308692 -1.957972 -0.054054 2 6 0 2.973210 -0.748872 0.220863 3 6 0 2.259575 0.456473 0.202642 4 6 0 0.870498 0.487151 -0.074005 5 6 0 0.219649 -0.746156 -0.341929 6 6 0 0.933503 -1.954715 -0.335059 7 6 0 0.138814 1.790581 -0.116048 8 8 0 0.975244 2.852754 -0.016194 9 8 0 -1.073367 1.928444 -0.232448 10 8 0 -1.124538 -0.804185 -0.697076 11 6 0 -2.080647 -0.667071 0.297157 12 8 0 -1.793470 -0.621515 1.475176 13 6 0 -3.455203 -0.603083 -0.306925 14 1 0 2.861135 -2.910157 -0.050511 15 1 0 4.050422 -0.745122 0.445264 16 1 0 2.775663 1.404572 0.407319 17 1 0 0.393740 -2.886959 -0.556807 18 1 0 0.415118 3.662195 -0.040239 19 1 0 -4.217811 -0.747299 0.478488 20 1 0 -3.586730 0.397863 -0.766366 21 1 0 -3.571039 -1.357086 -1.108679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1159554 0.7418269 0.4909368 Leave Link 202 at Tue Nov 11 02:03:51 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.6208404517 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2074 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7724 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.888 Ang**2 GePol: Cavity volume = 203.908 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 454 Leave Link 301 at Tue Nov 11 02:03:52 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.71114044465 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 233 234 234 234. Leave Link 302 at Tue Nov 11 02:04:53 2003, MaxMem= 12582912 cpu: 60.3 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:04:53 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.583103794834 Leave Link 401 at Tue Nov 11 02:04:57 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 46 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10617D-09 Emax= 0.56905D-09 E= -648.283976675652 DIIS: error= 3.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.283976675652 IErMin= 1 ErrMin= 3.53D-03 ErrMax= 3.53D-03 EMaxC= 1.00D-01 BMatC= 5.63D-03 BMatP= 5.63D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.144 Goal= None Shift= 0.000 GapD= 0.144 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.97D-04 MaxDP=2.15D-02 OVMax= 2.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.97D-04 CP: 1.00D+00 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15893D-09 Emax= 0.83227D-09 E= -648.291789800638 Delta-E= -0.007813124986 Rises=F Damp=F DIIS: error= 5.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291789800638 IErMin= 2 ErrMin= 5.47D-04 ErrMax= 5.47D-04 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 5.63D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 Coeff-Com: 0.724D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.720D-02 0.993D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=4.91D-03 DE=-7.81D-03 OVMax= 6.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 9.54D-01 QIter: Polarization charges converged after 34 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14108D-09 Emax= 0.76492D-09 E= -648.291626721963 Delta-E= 0.000163078675 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291789800638 IErMin= 2 ErrMin= 5.47D-04 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 1.01D-04 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.404D-02 0.654D+00 0.350D+00 Coeff-En: 0.000D+00 0.736D+00 0.264D+00 Coeff: -0.853D-03 0.719D+00 0.282D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.59D-05 MaxDP=4.05D-03 DE= 1.63D-04 OVMax= 5.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.47D-05 CP: 1.00D+00 9.63D-01 3.92D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12777D-09 Emax= 0.64160D-09 E= -648.291859568056 Delta-E= -0.000232846093 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291859568056 IErMin= 4 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.267D-03 0.261D+00 0.146D+00 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.267D-03 0.261D+00 0.145D+00 0.594D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=5.00D-04 DE=-2.33D-04 OVMax= 8.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.64D-06 CP: 1.00D+00 9.71D-01 3.82D-01 5.76D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19135D-09 Emax= 0.97302D-09 E= -648.291865318852 Delta-E= -0.000005750796 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291865318852 IErMin= 5 ErrMin= 5.86D-05 ErrMax= 5.86D-05 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-05 0.165D+00 0.923D-01 0.405D+00 0.338D+00 Coeff: 0.496D-05 0.165D+00 0.923D-01 0.405D+00 0.338D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=2.33D-04 DE=-5.75D-06 OVMax= 2.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 9.71D-01 3.81D-01 6.08D-01 4.04D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13035D-09 Emax= 0.82113D-09 E= -648.291866477875 Delta-E= -0.000001159023 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291866477875 IErMin= 6 ErrMin= 5.56D-06 ErrMax= 5.56D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-05 0.535D-01 0.303D-01 0.134D+00 0.142D+00 0.640D+00 Coeff: -0.323D-05 0.535D-01 0.303D-01 0.134D+00 0.142D+00 0.640D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=4.14D-05 DE=-1.16D-06 OVMax= 6.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.02D-07 CP: 1.00D+00 9.71D-01 3.82D-01 6.08D-01 4.17D-01 CP: 7.50D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14373D-09 Emax= 0.53561D-09 E= -648.291866479335 Delta-E= -0.000000001461 Rises=F Damp=F DIIS: error= 8.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291866479335 IErMin= 6 ErrMin= 5.56D-06 ErrMax= 8.33D-06 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-05 0.166D-01 0.958D-02 0.429D-01 0.584D-01 0.494D+00 Coeff-Com: 0.379D+00 Coeff: -0.846D-05 0.166D-01 0.958D-02 0.429D-01 0.584D-01 0.494D+00 Coeff: 0.379D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=3.06D-05 DE=-1.46D-09 OVMax= 3.80D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 9.71D-01 3.83D-01 6.09D-01 4.14D-01 CP: 8.23D-01 4.48D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.96887D-10 Emax= 0.47314D-09 E= -648.291866489196 Delta-E= -0.000000009861 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291866489196 IErMin= 8 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 8.77D-10 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-05 0.470D-02 0.279D-02 0.127D-01 0.216D-01 0.250D+00 Coeff-Com: 0.255D+00 0.453D+00 Coeff: -0.573D-05 0.470D-02 0.279D-02 0.127D-01 0.216D-01 0.250D+00 Coeff: 0.255D+00 0.453D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=6.35D-06 DE=-9.86D-09 OVMax= 5.40D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.39D-08 CP: 1.00D+00 9.71D-01 3.82D-01 6.08D-01 4.18D-01 CP: 8.28D-01 4.67D-01 5.18D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11949D-09 Emax= 0.53990D-09 E= -648.291866490066 Delta-E= -0.000000000869 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291866490066 IErMin= 9 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 8.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-05 0.969D-03 0.576D-03 0.278D-02 0.591D-02 0.813D-01 Coeff-Com: 0.932D-01 0.219D+00 0.596D+00 Coeff: -0.209D-05 0.969D-03 0.576D-03 0.278D-02 0.591D-02 0.813D-01 Coeff: 0.932D-01 0.219D+00 0.596D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=1.24D-06 DE=-8.69D-10 OVMax= 2.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 9.71D-01 3.82D-01 6.08D-01 4.18D-01 CP: 8.29D-01 4.74D-01 5.31D-01 6.62D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15069D-09 Emax= 0.59904D-09 E= -648.291866490000 Delta-E= 0.000000000066 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291866490066 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 2.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-06 0.313D-03 0.184D-03 0.960D-03 0.242D-02 0.366D-01 Coeff-Com: 0.438D-01 0.114D+00 0.394D+00 0.407D+00 Coeff: -0.981D-06 0.313D-03 0.184D-03 0.960D-03 0.242D-02 0.366D-01 Coeff: 0.438D-01 0.114D+00 0.394D+00 0.407D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=6.52D-07 DE= 6.56D-11 OVMax= 1.27D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.96D-09 CP: 1.00D+00 9.71D-01 3.82D-01 6.08D-01 4.18D-01 CP: 8.29D-01 4.74D-01 5.41D-01 6.89D-01 4.68D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20509D-09 Emax= 0.94322D-09 E= -648.291866490045 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -648.291866490066 IErMin=11 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 5.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-06 0.415D-04 0.218D-04 0.154D-03 0.517D-03 0.876D-02 Coeff-Com: 0.111D-01 0.316D-01 0.132D+00 0.216D+00 0.600D+00 Coeff: -0.233D-06 0.415D-04 0.218D-04 0.154D-03 0.517D-03 0.876D-02 Coeff: 0.111D-01 0.316D-01 0.132D+00 0.216D+00 0.600D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=1.11D-07 DE=-4.50D-11 OVMax= 3.04D-07 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15745D-09 Emax= 0.62262D-09 Error on total polarization charges = 0.01978 SCF Done: E(RB-VWN5+P8) = -648.291866490 A.U. after 11 cycles Convg = 0.3308D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417176100187D+02 PE=-3.071261836012D+03 EE= 1.002631519051D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272787 (a.u.) = -648.291866 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277266 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.97 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.43 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.16 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.03 0.005 -0.09 1.46 -0.96 4 C4 2.55 0.004 -0.03 0.65 -0.24 5 C5 2.80 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.59 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.21 0.112 -1.51 1.99 -1.15 10 O10 5.70 0.049 -0.41 1.03 -0.56 11 C11 3.29 -0.010 -0.01 0.77 -0.27 12 O12 14.28 0.157 -3.14 2.33 -1.53 13 C13 14.61 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.50 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.60 -0.034 -0.23 0.79 -0.59 17 H17 6.05 -0.047 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.27 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.22 -0.030 -0.09 0.93 -0.57 21 H21 5.33 -0.035 -0.25 0.93 -0.76 Added spheres: 45.05 0.035 -1.81 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291866490 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:09:21 2003, MaxMem= 12582912 cpu: 263.2 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:09:43 2003, MaxMem= 12582912 cpu: 21.7 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:09:43 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:10:12 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.26702783D-01-9.03357658D-02-7.25108224D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007450 0.000222253 0.000040441 2 6 0.000142085 -0.000163339 0.000099888 3 6 0.000154016 -0.000037586 -0.000062804 4 6 -0.000688748 -0.000149685 0.000054644 5 6 0.001029067 -0.000103857 -0.000060700 6 6 -0.000121102 0.000413076 -0.000077832 7 6 -0.001476884 0.001424101 0.000228517 8 8 0.000862902 -0.001070946 -0.000029840 9 8 0.000764510 -0.000154055 -0.000019937 10 8 -0.000115597 0.000131172 -0.000754954 11 6 -0.000627815 -0.000179225 0.001036560 12 8 0.000008007 -0.000130661 -0.000430530 13 6 -0.000039381 0.000067247 -0.000306941 14 1 0.000081794 0.000119753 -0.000081033 15 1 0.000151116 0.000040482 0.000109020 16 1 0.000148345 -0.000152161 0.000058319 17 1 -0.000043008 0.000097946 -0.000030322 18 1 0.000111830 -0.000343966 -0.000015427 19 1 -0.000213735 -0.000031697 0.000172513 20 1 -0.000084827 -0.000057855 0.000078285 21 1 -0.000035126 0.000059002 -0.000007866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476884 RMS 0.000425794 Leave Link 716 at Tue Nov 11 02:10:13 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001650497 RMS 0.000313990 Search for a local minimum. Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 Eigenvalues --- 0.00148 0.00773 0.01400 0.01738 0.01856 Eigenvalues --- 0.02062 0.02113 0.02122 0.02134 0.02148 Eigenvalues --- 0.02159 0.02166 0.02274 0.03874 0.05325 Eigenvalues --- 0.07294 0.07473 0.07614 0.14338 0.15887 Eigenvalues --- 0.15990 0.15999 0.16001 0.16011 0.16077 Eigenvalues --- 0.16585 0.20091 0.21996 0.22517 0.24142 Eigenvalues --- 0.24568 0.24940 0.25387 0.25877 0.26844 Eigenvalues --- 0.31148 0.32818 0.33147 0.34027 0.34245 Eigenvalues --- 0.34622 0.34934 0.34949 0.35023 0.35979 Eigenvalues --- 0.37770 0.41480 0.42568 0.44316 0.45665 Eigenvalues --- 0.46292 0.47538 0.48973 0.51329 0.52888 Eigenvalues --- 0.91382 0.950471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.31225239D-05. Quartic linear search produced a step of 0.30127. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.02145013 RMS(Int)= 0.00024579 Iteration 2 RMS(Cart)= 0.00036377 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65847 -0.00036 -0.00003 -0.00049 -0.00053 2.65794 R2 2.65244 -0.00028 -0.00001 -0.00054 -0.00055 2.65189 R3 2.08030 -0.00014 -0.00002 -0.00025 -0.00027 2.08002 R4 2.64728 -0.00018 0.00000 -0.00033 -0.00033 2.64695 R5 2.07935 -0.00018 -0.00002 -0.00036 -0.00038 2.07897 R6 2.67716 -0.00040 -0.00005 -0.00036 -0.00041 2.67675 R7 2.07623 -0.00022 -0.00002 -0.00047 -0.00050 2.07574 R8 2.68343 -0.00031 -0.00006 0.00008 0.00002 2.68346 R9 2.82579 -0.00005 0.00002 -0.00015 -0.00014 2.82565 R10 2.65252 -0.00057 -0.00008 -0.00051 -0.00059 2.65193 R11 2.62960 -0.00113 -0.00002 -0.00250 -0.00252 2.62708 R12 2.07835 -0.00011 -0.00001 -0.00015 -0.00016 2.07819 R13 2.56182 -0.00165 -0.00015 -0.00283 -0.00297 2.55884 R14 2.31593 0.00068 0.00003 0.00096 0.00099 2.31692 R15 1.86070 -0.00026 -0.00001 -0.00027 -0.00028 1.86042 R16 2.61947 -0.00114 -0.00021 -0.00077 -0.00098 2.61849 R17 2.29294 0.00042 0.00006 0.00027 0.00033 2.29327 R18 2.83988 -0.00034 -0.00003 -0.00131 -0.00133 2.83855 R19 2.08662 -0.00028 -0.00004 -0.00054 -0.00057 2.08605 R20 2.09605 -0.00002 -0.00001 -0.00005 -0.00005 2.09599 R21 2.09133 -0.00004 0.00000 -0.00016 -0.00016 2.09117 A1 2.09431 0.00002 0.00002 -0.00016 -0.00015 2.09416 A2 2.10102 0.00000 -0.00001 0.00015 0.00015 2.10117 A3 2.08786 -0.00002 -0.00001 0.00001 0.00000 2.08786 A4 2.09016 -0.00002 0.00002 -0.00015 -0.00013 2.09003 A5 2.10043 0.00001 -0.00001 0.00020 0.00019 2.10062 A6 2.09258 0.00000 0.00000 -0.00006 -0.00006 2.09252 A7 2.11842 -0.00010 -0.00006 0.00034 0.00028 2.11871 A8 2.09529 0.00008 0.00002 -0.00016 -0.00013 2.09515 A9 2.06947 0.00003 0.00003 -0.00018 -0.00015 2.06933 A10 2.05719 0.00010 0.00004 -0.00019 -0.00015 2.05704 A11 2.09918 0.00050 0.00013 0.00083 0.00096 2.10014 A12 2.12642 -0.00060 -0.00015 -0.00076 -0.00091 2.12552 A13 2.11038 -0.00001 0.00003 -0.00037 -0.00035 2.11004 A14 2.12601 -0.00026 -0.00024 0.00236 0.00212 2.12813 A15 2.04498 0.00026 0.00021 -0.00212 -0.00191 2.04306 A16 2.09584 0.00002 -0.00004 0.00054 0.00050 2.09634 A17 2.11675 0.00002 -0.00001 0.00023 0.00022 2.11697 A18 2.07059 -0.00004 0.00005 -0.00077 -0.00072 2.06986 A19 1.95950 -0.00014 -0.00005 0.00044 0.00038 1.95988 A20 2.19531 -0.00035 -0.00009 -0.00128 -0.00137 2.19394 A21 2.12837 0.00049 0.00014 0.00085 0.00099 2.12936 A22 1.86640 -0.00045 -0.00002 -0.00157 -0.00159 1.86481 A23 2.07043 -0.00024 -0.00019 0.00205 0.00186 2.07229 A24 2.13746 0.00025 0.00000 0.00102 0.00101 2.13848 A25 1.92494 -0.00034 0.00001 -0.00139 -0.00138 1.92356 A26 2.22074 0.00009 -0.00001 0.00036 0.00035 2.22109 A27 1.91795 0.00000 0.00002 0.00044 0.00046 1.91841 A28 1.88956 -0.00007 0.00004 -0.00120 -0.00116 1.88840 A29 1.93686 -0.00002 -0.00005 0.00014 0.00009 1.93695 A30 1.90773 0.00010 0.00006 0.00032 0.00039 1.90812 A31 1.93268 0.00002 -0.00002 0.00041 0.00039 1.93307 A32 1.87794 -0.00003 -0.00005 -0.00017 -0.00022 1.87772 D1 -0.00858 0.00003 0.00012 0.00016 0.00028 -0.00830 D2 3.13794 0.00002 0.00008 0.00040 0.00048 3.13843 D3 3.13294 0.00005 0.00014 0.00112 0.00126 3.13420 D4 -0.00372 0.00005 0.00010 0.00137 0.00146 -0.00226 D5 -0.00025 -0.00002 -0.00012 0.00083 0.00071 0.00046 D6 3.13727 0.00000 -0.00015 0.00126 0.00111 3.13838 D7 3.14142 -0.00004 -0.00013 -0.00013 -0.00027 3.14115 D8 -0.00425 -0.00003 -0.00017 0.00030 0.00014 -0.00412 D9 0.01206 -0.00004 -0.00002 -0.00246 -0.00248 0.00958 D10 -3.13153 -0.00001 -0.00011 0.00012 0.00001 -3.13152 D11 -3.13444 -0.00004 0.00002 -0.00271 -0.00268 -3.13712 D12 0.00515 -0.00001 -0.00007 -0.00012 -0.00019 0.00496 D13 -0.00648 0.00004 -0.00009 0.00367 0.00358 -0.00290 D14 -3.11863 0.00000 -0.00068 0.00781 0.00714 -3.11150 D15 3.13708 0.00001 0.00000 0.00112 0.00112 3.13821 D16 0.02493 -0.00003 -0.00059 0.00526 0.00468 0.02961 D17 -0.00250 -0.00003 0.00009 -0.00266 -0.00256 -0.00506 D18 -3.07750 0.00001 0.00026 -0.00020 0.00006 -3.07744 D19 3.10917 0.00004 0.00070 -0.00684 -0.00614 3.10303 D20 0.03416 0.00008 0.00086 -0.00438 -0.00352 0.03065 D21 0.12008 -0.00020 0.00234 -0.04556 -0.04322 0.07686 D22 -3.02724 0.00010 0.00273 -0.04529 -0.04256 -3.06980 D23 -2.99087 -0.00026 0.00173 -0.04126 -0.03954 -3.03041 D24 0.14499 0.00004 0.00211 -0.04099 -0.03888 0.10611 D25 0.00583 0.00002 0.00001 0.00046 0.00047 0.00630 D26 -3.13180 0.00000 0.00004 0.00004 0.00008 -3.13172 D27 3.08382 -0.00004 -0.00016 -0.00172 -0.00188 3.08194 D28 -0.05380 -0.00005 -0.00013 -0.00215 -0.00227 -0.05608 D29 -1.35784 -0.00018 -0.00280 0.03314 0.03034 -1.32750 D30 1.84796 -0.00013 -0.00263 0.03545 0.03282 1.88078 D31 -3.12895 0.00018 0.00055 -0.00320 -0.00265 -3.13160 D32 0.01812 -0.00010 0.00018 -0.00345 -0.00327 0.01485 D33 -0.12071 -0.00027 0.00033 -0.01989 -0.01956 -0.14027 D34 3.03055 -0.00031 0.00025 -0.01812 -0.01787 3.01268 D35 2.89661 0.00001 0.00064 -0.00860 -0.00796 2.88866 D36 -1.30412 0.00009 0.00075 -0.00867 -0.00791 -1.31203 D37 0.75311 -0.00001 0.00069 -0.00952 -0.00883 0.74427 D38 -0.23474 -0.00003 0.00056 -0.00672 -0.00617 -0.24091 D39 1.84772 0.00005 0.00067 -0.00679 -0.00613 1.84159 D40 -2.37824 -0.00005 0.00060 -0.00764 -0.00704 -2.38529 Item Value Threshold Converged? Maximum Force 0.001650 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.086760 0.001800 NO RMS Displacement 0.021459 0.001200 NO Predicted change in Energy=-5.925977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:10:13 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945485 -2.320150 0.107718 2 6 0 -2.797887 -1.258194 -0.244365 3 6 0 -2.300402 0.050772 -0.277313 4 6 0 -0.946048 0.333243 0.026549 5 6 0 -0.102278 -0.755625 0.371352 6 6 0 -0.599697 -2.067143 0.414555 7 6 0 -0.449387 1.743612 0.021531 8 8 0 -1.442435 2.637103 -0.199972 9 8 0 0.712159 2.093795 0.198751 10 8 0 1.219969 -0.567714 0.757328 11 6 0 2.163541 -0.280223 -0.215829 12 8 0 1.912036 -0.325600 -1.402162 13 6 0 3.479817 0.061049 0.422325 14 1 0 -2.327081 -3.351960 0.143723 15 1 0 -3.853211 -1.449978 -0.488956 16 1 0 -2.964174 0.884853 -0.542402 17 1 0 0.084874 -2.880720 0.695382 18 1 0 -1.028595 3.530382 -0.196138 19 1 0 4.282884 0.034200 -0.334599 20 1 0 3.405805 1.084718 0.842849 21 1 0 3.705444 -0.628233 1.258113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406521 0.000000 3 C 2.428062 1.400703 0.000000 4 C 2.836540 2.456700 1.416474 0.000000 5 C 2.432006 2.810336 2.429566 1.420025 0.000000 6 C 1.403320 2.433231 2.802970 2.456087 1.403343 7 C 4.331270 3.820601 2.526118 1.495271 2.547360 8 O 4.992203 4.124628 2.726022 2.367590 3.692294 9 O 5.153084 4.873664 3.670981 2.424633 2.968551 10 O 3.676021 4.198014 3.721024 2.457110 1.390189 11 C 4.598922 5.056976 4.476619 3.178778 2.388456 12 O 4.597656 4.938988 4.376251 3.262504 2.718039 13 C 5.933211 6.449376 5.822416 4.451854 3.674365 14 H 1.100701 2.180854 3.428785 3.937220 3.426736 15 H 2.180055 1.100144 2.169853 3.449236 3.910468 16 H 3.425263 2.170052 1.098433 2.168136 3.422946 17 H 2.186766 3.438899 3.902477 3.440886 2.157789 18 H 5.929733 5.105210 3.705639 3.205947 4.421534 19 H 6.673169 7.198315 6.583555 5.249912 4.511301 20 H 6.385127 6.719900 5.906319 4.491066 3.989463 21 H 6.009908 6.704297 6.236086 4.906889 3.911690 6 7 8 9 10 6 C 0.000000 7 C 3.833916 0.000000 8 O 4.818483 1.354081 0.000000 9 O 4.368174 1.226060 2.257530 0.000000 10 O 2.382639 2.944550 4.275005 2.766498 0.000000 11 C 3.350515 3.313553 4.638330 2.813245 1.385645 12 O 3.555592 3.447442 4.634150 3.139442 2.280564 13 C 4.601272 4.293052 5.590338 3.441217 2.369490 14 H 2.169783 5.431898 6.063794 6.236686 4.550835 15 H 3.432576 4.695278 4.753902 5.820127 5.297997 16 H 3.901384 2.716550 2.345917 3.940340 4.615875 17 H 1.099732 4.703611 5.794886 5.038446 2.577262 18 H 5.647051 1.890875 0.984493 2.291276 4.770695 19 H 5.368098 5.044135 6.290668 4.156497 3.306970 20 H 5.114852 3.996399 5.196422 2.947681 2.741482 21 H 4.616958 4.941396 6.268101 4.182276 2.536145 11 12 13 14 15 11 C 0.000000 12 O 1.213549 0.000000 13 C 1.502095 2.436429 0.000000 14 H 5.452571 5.433114 6.741388 0.000000 15 H 6.135490 5.944430 7.542343 2.519304 0.000000 16 H 5.268540 5.097235 6.567676 4.339036 2.498936 17 H 3.451630 3.777149 4.500467 2.518714 4.354101 18 H 4.970999 4.997039 5.722285 7.012004 5.733078 19 H 2.145829 2.624893 1.103889 7.442211 8.271799 20 H 2.127694 3.043093 1.109151 7.282779 7.803314 21 H 2.161268 3.222571 1.106597 6.712072 7.801333 16 17 18 19 20 16 H 0.000000 17 H 5.000834 0.000000 18 H 3.296238 6.567865 0.000000 19 H 7.299770 5.213531 6.360367 0.000000 20 H 6.521924 5.174459 5.169591 1.805337 0.000000 21 H 7.072135 4.301034 6.466842 1.819062 1.787855 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348212 -1.921310 -0.052256 2 6 0 2.989319 -0.698017 0.213899 3 6 0 2.251015 0.492161 0.195127 4 6 0 0.860785 0.493839 -0.076268 5 6 0 0.233481 -0.753764 -0.334040 6 6 0 0.971965 -1.947053 -0.325366 7 6 0 0.103181 1.781926 -0.128274 8 8 0 0.911477 2.859256 0.011564 9 8 0 -1.107841 1.893989 -0.283487 10 8 0 -1.109072 -0.843433 -0.683523 11 6 0 -2.066816 -0.684427 0.305142 12 8 0 -1.783102 -0.612047 1.482838 13 6 0 -3.438919 -0.637338 -0.304288 14 1 0 2.919596 -2.862074 -0.047107 15 1 0 4.067354 -0.671115 0.431687 16 1 0 2.748667 1.451205 0.392946 17 1 0 0.449599 -2.890873 -0.539253 18 1 0 0.334069 3.655806 -0.024949 19 1 0 -4.203683 -0.772269 0.480250 20 1 0 -3.572590 0.355494 -0.780350 21 1 0 -3.548034 -1.404391 -1.094403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1219265 0.7419752 0.4924370 Leave Link 202 at Tue Nov 11 02:10:13 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.2932844723 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2089 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7792 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.519 Ang**2 GePol: Cavity volume = 203.806 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 457 Leave Link 301 at Tue Nov 11 02:10:15 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70840247994 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:11:15 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:11:15 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.586493831757 Leave Link 401 at Tue Nov 11 02:11:19 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 40 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20576D-09 Emax= 0.98214D-09 E= -648.288504226084 DIIS: error= 2.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.288504226084 IErMin= 1 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.05D-04 MaxDP=1.17D-02 OVMax= 1.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.05D-04 CP: 1.00D+00 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11719D-09 Emax= 0.59184D-09 E= -648.291840469202 Delta-E= -0.003336243118 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291840469202 IErMin= 2 ErrMin= 4.12D-04 ErrMax= 4.12D-04 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 Coeff-Com: 0.101D-01 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.101D-01 0.990D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.91D-05 MaxDP=4.40D-03 DE=-3.34D-03 OVMax= 5.43D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.68D-05 CP: 1.00D+00 9.51D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13451D-09 Emax= 0.57968D-09 E= -648.291721701690 Delta-E= 0.000118767512 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291840469202 IErMin= 2 ErrMin= 4.12D-04 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 4.66D-05 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 Coeff-Com: -0.341D-02 0.690D+00 0.313D+00 Coeff-En: 0.000D+00 0.775D+00 0.225D+00 Coeff: -0.790D-03 0.755D+00 0.245D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.49D-05 MaxDP=3.08D-03 DE= 1.19D-04 OVMax= 3.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 9.63D-01 4.15D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17538D-09 Emax= 0.96932D-09 E= -648.291873793259 Delta-E= -0.000152091569 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291873793259 IErMin= 4 ErrMin= 9.75D-05 ErrMax= 9.75D-05 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 4.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.257D+00 0.585D-01 0.685D+00 Coeff: -0.191D-03 0.257D+00 0.585D-01 0.685D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.63D-04 DE=-1.52D-04 OVMax= 3.49D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-06 CP: 1.00D+00 9.71D-01 3.47D-01 6.63D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16838D-09 Emax= 0.84017D-09 E= -648.291875843238 Delta-E= -0.000002049979 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291875843238 IErMin= 5 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 3.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-05 0.155D+00 0.321D-01 0.447D+00 0.366D+00 Coeff: -0.314D-05 0.155D+00 0.321D-01 0.447D+00 0.366D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=1.32D-04 DE=-2.05D-06 OVMax= 1.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 9.71D-01 3.48D-01 6.97D-01 4.53D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13203D-09 Emax= 0.61608D-09 E= -648.291876181630 Delta-E= -0.000000338392 Rises=F Damp=F DIIS: error= 5.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291876181630 IErMin= 6 ErrMin= 5.65D-06 ErrMax= 5.65D-06 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 4.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-05 0.612D-01 0.118D-01 0.182D+00 0.200D+00 0.545D+00 Coeff: 0.575D-05 0.612D-01 0.118D-01 0.182D+00 0.200D+00 0.545D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=3.23D-05 DE=-3.38D-07 OVMax= 5.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.52D-07 CP: 1.00D+00 9.71D-01 3.48D-01 7.00D-01 4.57D-01 CP: 6.28D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12406D-09 Emax= 0.91892D-09 E= -648.291876189112 Delta-E= -0.000000007482 Rises=F Damp=F DIIS: error= 5.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291876189112 IErMin= 6 ErrMin= 5.65D-06 ErrMax= 5.66D-06 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-05 0.178D-01 0.299D-02 0.559D-01 0.829D-01 0.408D+00 Coeff-Com: 0.432D+00 Coeff: -0.588D-05 0.178D-01 0.299D-02 0.559D-01 0.829D-01 0.408D+00 Coeff: 0.432D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=2.27D-05 DE=-7.48D-09 OVMax= 2.77D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 9.71D-01 3.48D-01 7.00D-01 4.62D-01 CP: 7.29D-01 5.18D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.65581D-10 Emax= 0.64185D-09 E= -648.291876193907 Delta-E= -0.000000004795 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291876193907 IErMin= 8 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 7.75D-10 BMatP= 6.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-05 0.548D-02 0.745D-03 0.184D-01 0.352D-01 0.226D+00 Coeff-Com: 0.308D+00 0.407D+00 Coeff: -0.621D-05 0.548D-02 0.745D-03 0.184D-01 0.352D-01 0.226D+00 Coeff: 0.308D+00 0.407D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=6.46D-06 DE=-4.80D-09 OVMax= 5.12D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.10D-08 CP: 1.00D+00 9.71D-01 3.48D-01 7.00D-01 4.69D-01 CP: 7.27D-01 5.36D-01 4.83D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14402D-09 Emax= 0.98926D-09 E= -648.291876194641 Delta-E= -0.000000000733 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291876194641 IErMin= 9 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 7.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-05 0.152D-02 0.168D-03 0.535D-02 0.118D-01 0.836D-01 Coeff-Com: 0.122D+00 0.202D+00 0.574D+00 Coeff: -0.283D-05 0.152D-02 0.168D-03 0.535D-02 0.118D-01 0.836D-01 Coeff: 0.122D+00 0.202D+00 0.574D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=9.00D-07 DE=-7.33D-10 OVMax= 1.68D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 9.71D-01 3.48D-01 7.00D-01 4.68D-01 CP: 7.28D-01 5.43D-01 4.91D-01 6.84D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20739D-09 Emax= 0.84810D-09 E= -648.291876194593 Delta-E= 0.000000000048 Rises=F Damp=F DIIS: error= 9.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291876194641 IErMin=10 ErrMin= 9.70D-08 ErrMax= 9.70D-08 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-05 0.463D-03 0.381D-04 0.172D-02 0.438D-02 0.336D-01 Coeff-Com: 0.507D-01 0.960D-01 0.391D+00 0.422D+00 Coeff: -0.123D-05 0.463D-03 0.381D-04 0.172D-02 0.438D-02 0.336D-01 Coeff: 0.507D-01 0.960D-01 0.391D+00 0.422D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=5.35D-07 DE= 4.81D-11 OVMax= 1.04D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.16D-09 CP: 1.00D+00 9.71D-01 3.48D-01 7.00D-01 4.68D-01 CP: 7.29D-01 5.41D-01 4.97D-01 7.25D-01 4.97D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18021D-09 Emax= 0.70548D-09 E= -648.291876194666 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -648.291876194666 IErMin=11 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 4.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-06 0.106D-03 0.464D-05 0.421D-03 0.125D-02 0.102D-01 Coeff-Com: 0.157D-01 0.327D-01 0.156D+00 0.230D+00 0.554D+00 Coeff: -0.355D-06 0.106D-03 0.464D-05 0.421D-03 0.125D-02 0.102D-01 Coeff: 0.157D-01 0.327D-01 0.156D+00 0.230D+00 0.554D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=9.92D-08 DE=-7.36D-11 OVMax= 2.61D-07 QIter: Polarization charges converged after 11 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16390D-09 Emax= 0.69491D-09 Error on total polarization charges = 0.01982 SCF Done: E(RB-VWN5+P8) = -648.291876195 A.U. after 11 cycles Convg = 0.2892D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417280460824D+02 PE=-3.072606533860D+03 EE= 1.003293327110D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272933 (a.u.) = -648.291876 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277363 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.89 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.38 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.11 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.70 0.005 -0.03 0.65 -0.24 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.72 0.003 -0.11 1.60 -0.89 7 C7 6.57 -0.022 0.01 1.21 -0.72 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.10 0.112 -1.48 1.97 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.03 -0.009 -0.01 0.77 -0.28 12 O12 14.00 0.155 -3.11 2.32 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.50 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.06 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.28 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.030 -0.08 0.92 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.39 0.036 -1.79 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291876195 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:15:37 2003, MaxMem= 12582912 cpu: 257.6 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:15:59 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:16:00 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:16:29 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.30113285D-01-7.17407398D-02-7.09793600D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032939 0.000110056 0.000000021 2 6 0.000050407 -0.000091025 0.000041267 3 6 0.000153883 0.000018200 -0.000044051 4 6 -0.000392509 -0.000060221 0.000033153 5 6 0.000517428 -0.000311080 0.000284611 6 6 -0.000066873 0.000119444 -0.000156557 7 6 -0.000619892 0.000478055 0.000076377 8 8 0.000496236 -0.000376509 0.000035708 9 8 0.000192800 0.000094952 -0.000123927 10 8 -0.000010206 0.000319939 -0.000616269 11 6 -0.000388317 -0.000251448 0.000664450 12 8 -0.000050581 -0.000014232 -0.000110173 13 6 0.000213562 0.000028066 -0.000181693 14 1 0.000014928 0.000018016 -0.000033543 15 1 0.000037837 0.000008517 0.000046469 16 1 0.000031133 -0.000028182 0.000029586 17 1 -0.000025848 0.000038918 -0.000027568 18 1 -0.000014398 -0.000057370 -0.000023672 19 1 -0.000029298 -0.000019510 0.000061582 20 1 -0.000090772 -0.000045316 0.000039694 21 1 0.000013419 0.000020731 0.000004532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664450 RMS 0.000219424 Leave Link 716 at Tue Nov 11 02:16:29 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000643332 RMS 0.000122773 Search for a local minimum. Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 Trust test= 1.64D+00 RLast= 1.00D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00170 0.00769 0.01323 0.01711 0.01833 Eigenvalues --- 0.02078 0.02118 0.02121 0.02140 0.02153 Eigenvalues --- 0.02166 0.02203 0.02286 0.03777 0.05402 Eigenvalues --- 0.07278 0.07365 0.07606 0.13857 0.15879 Eigenvalues --- 0.15989 0.15999 0.16000 0.16006 0.16048 Eigenvalues --- 0.16609 0.19626 0.21998 0.22457 0.24415 Eigenvalues --- 0.24480 0.25042 0.25047 0.26401 0.26669 Eigenvalues --- 0.31305 0.32664 0.33063 0.34024 0.34289 Eigenvalues --- 0.34593 0.34939 0.34953 0.35013 0.35918 Eigenvalues --- 0.37509 0.40303 0.41494 0.43985 0.45520 Eigenvalues --- 0.46299 0.48040 0.48657 0.51290 0.52614 Eigenvalues --- 0.91343 0.951621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.96359616D-05. Quartic linear search produced a step of -0.23770. Iteration 1 RMS(Cart)= 0.01741710 RMS(Int)= 0.00019665 Iteration 2 RMS(Cart)= 0.00025967 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65794 -0.00018 0.00013 -0.00056 -0.00043 2.65751 R2 2.65189 -0.00007 0.00013 -0.00012 0.00001 2.65190 R3 2.08002 -0.00002 0.00007 -0.00008 -0.00002 2.08000 R4 2.64695 -0.00005 0.00008 0.00002 0.00010 2.64704 R5 2.07897 -0.00005 0.00009 -0.00013 -0.00004 2.07893 R6 2.67675 -0.00018 0.00010 -0.00077 -0.00068 2.67607 R7 2.07574 -0.00005 0.00012 -0.00012 0.00000 2.07574 R8 2.68346 0.00019 -0.00001 0.00025 0.00025 2.68370 R9 2.82565 0.00015 0.00003 0.00096 0.00099 2.82665 R10 2.65193 -0.00013 0.00014 -0.00072 -0.00058 2.65136 R11 2.62708 -0.00035 0.00060 -0.00102 -0.00042 2.62666 R12 2.07819 -0.00005 0.00004 -0.00005 -0.00001 2.07818 R13 2.55884 -0.00064 0.00071 -0.00268 -0.00197 2.55687 R14 2.31692 0.00019 -0.00024 0.00048 0.00024 2.31716 R15 1.86042 -0.00006 0.00007 -0.00008 -0.00001 1.86041 R16 2.61849 -0.00064 0.00023 -0.00309 -0.00286 2.61563 R17 2.29327 0.00012 -0.00008 0.00060 0.00052 2.29379 R18 2.83855 0.00007 0.00032 0.00006 0.00038 2.83893 R19 2.08605 -0.00007 0.00014 -0.00034 -0.00021 2.08584 R20 2.09599 -0.00002 0.00001 -0.00006 -0.00005 2.09594 R21 2.09117 0.00000 0.00004 0.00019 0.00023 2.09139 A1 2.09416 0.00002 0.00003 0.00016 0.00020 2.09436 A2 2.10117 -0.00001 -0.00003 -0.00013 -0.00017 2.10100 A3 2.08786 -0.00001 0.00000 -0.00003 -0.00003 2.08783 A4 2.09003 -0.00001 0.00003 0.00008 0.00011 2.09014 A5 2.10062 0.00000 -0.00005 -0.00006 -0.00010 2.10052 A6 2.09252 0.00001 0.00001 -0.00002 -0.00001 2.09252 A7 2.11871 0.00003 -0.00007 -0.00038 -0.00044 2.11826 A8 2.09515 0.00000 0.00003 0.00023 0.00026 2.09541 A9 2.06933 -0.00002 0.00004 0.00015 0.00019 2.06951 A10 2.05704 0.00001 0.00004 0.00046 0.00049 2.05753 A11 2.10014 -0.00008 -0.00023 0.00060 0.00036 2.10050 A12 2.12552 0.00007 0.00022 -0.00084 -0.00064 2.12488 A13 2.11004 -0.00012 0.00008 -0.00028 -0.00020 2.10984 A14 2.12813 0.00003 -0.00050 -0.00215 -0.00265 2.12547 A15 2.04306 0.00009 0.00045 0.00237 0.00283 2.04589 A16 2.09634 0.00007 -0.00012 -0.00002 -0.00014 2.09620 A17 2.11697 -0.00003 -0.00005 -0.00021 -0.00026 2.11671 A18 2.06986 -0.00004 0.00017 0.00023 0.00040 2.07026 A19 1.95988 -0.00004 -0.00009 -0.00033 -0.00043 1.95945 A20 2.19394 0.00008 0.00033 -0.00040 -0.00008 2.19386 A21 2.12936 -0.00004 -0.00023 0.00076 0.00052 2.12987 A22 1.86481 -0.00001 0.00038 -0.00013 0.00025 1.86506 A23 2.07229 0.00010 -0.00044 -0.00071 -0.00115 2.07113 A24 2.13848 -0.00008 -0.00024 0.00000 -0.00025 2.13823 A25 1.92356 0.00010 0.00033 0.00039 0.00072 1.92428 A26 2.22109 -0.00002 -0.00008 -0.00036 -0.00044 2.22064 A27 1.91841 0.00007 -0.00011 0.00086 0.00075 1.91916 A28 1.88840 -0.00012 0.00028 -0.00065 -0.00038 1.88802 A29 1.93695 0.00002 -0.00002 -0.00044 -0.00047 1.93648 A30 1.90812 0.00006 -0.00009 0.00129 0.00120 1.90932 A31 1.93307 -0.00003 -0.00009 -0.00019 -0.00029 1.93279 A32 1.87772 -0.00001 0.00005 -0.00088 -0.00083 1.87689 D1 -0.00830 0.00003 -0.00007 0.00245 0.00238 -0.00592 D2 3.13843 0.00001 -0.00011 0.00175 0.00164 3.14006 D3 3.13420 0.00004 -0.00030 0.00237 0.00207 3.13628 D4 -0.00226 0.00002 -0.00035 0.00167 0.00133 -0.00093 D5 0.00046 0.00000 -0.00017 -0.00108 -0.00125 -0.00079 D6 3.13838 0.00000 -0.00026 -0.00215 -0.00242 3.13596 D7 3.14115 -0.00001 0.00006 -0.00100 -0.00094 3.14021 D8 -0.00412 -0.00001 -0.00003 -0.00207 -0.00211 -0.00622 D9 0.00958 -0.00003 0.00059 -0.00105 -0.00046 0.00911 D10 -3.13152 -0.00003 0.00000 -0.00195 -0.00196 -3.13348 D11 -3.13712 -0.00001 0.00064 -0.00036 0.00028 -3.13685 D12 0.00496 -0.00001 0.00004 -0.00126 -0.00121 0.00375 D13 -0.00290 -0.00001 -0.00085 -0.00167 -0.00252 -0.00542 D14 -3.11150 -0.00006 -0.00170 -0.00897 -0.01066 -3.12216 D15 3.13821 -0.00001 -0.00027 -0.00078 -0.00105 3.13716 D16 0.02961 -0.00006 -0.00111 -0.00808 -0.00919 0.02042 D17 -0.00506 0.00004 0.00061 0.00306 0.00367 -0.00139 D18 -3.07744 0.00000 -0.00001 0.00407 0.00406 -3.07338 D19 3.10303 0.00009 0.00146 0.01049 0.01195 3.11498 D20 0.03065 0.00006 0.00084 0.01151 0.01234 0.04299 D21 0.07686 -0.00005 0.01027 0.02121 0.03149 0.10835 D22 -3.06980 0.00013 0.01012 0.02565 0.03577 -3.03404 D23 -3.03041 -0.00010 0.00940 0.01360 0.02300 -3.00741 D24 0.10611 0.00008 0.00924 0.01804 0.02728 0.13339 D25 0.00630 -0.00004 -0.00011 -0.00172 -0.00184 0.00446 D26 -3.13172 -0.00004 -0.00002 -0.00068 -0.00070 -3.13241 D27 3.08194 0.00000 0.00045 -0.00286 -0.00242 3.07953 D28 -0.05608 0.00000 0.00054 -0.00182 -0.00128 -0.05735 D29 -1.32750 -0.00013 -0.00721 -0.02896 -0.03617 -1.36367 D30 1.88078 -0.00016 -0.00780 -0.02789 -0.03569 1.84509 D31 -3.13160 0.00010 0.00063 0.00542 0.00605 -3.12555 D32 0.01485 -0.00007 0.00078 0.00117 0.00195 0.01680 D33 -0.14027 0.00001 0.00465 0.00391 0.00856 -0.13171 D34 3.01268 -0.00001 0.00425 0.00128 0.00553 3.01821 D35 2.88866 0.00002 0.00189 0.00875 0.01064 2.89930 D36 -1.31203 0.00007 0.00188 0.01042 0.01230 -1.29973 D37 0.74427 -0.00001 0.00210 0.00870 0.01080 0.75507 D38 -0.24091 0.00000 0.00147 0.00596 0.00743 -0.23348 D39 1.84159 0.00004 0.00146 0.00763 0.00909 1.85068 D40 -2.38529 -0.00003 0.00167 0.00591 0.00759 -2.37770 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.082650 0.001800 NO RMS Displacement 0.017455 0.001200 NO Predicted change in Energy=-1.189152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:16:30 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938610 -2.317778 0.100510 2 6 0 -2.795792 -1.258165 -0.246065 3 6 0 -2.304077 0.053151 -0.273982 4 6 0 -0.951013 0.339656 0.030186 5 6 0 -0.102867 -0.746581 0.373083 6 6 0 -0.594247 -2.060244 0.409835 7 6 0 -0.456049 1.751131 0.017600 8 8 0 -1.455517 2.643285 -0.171713 9 8 0 0.710384 2.101618 0.159482 10 8 0 1.216673 -0.550186 0.763277 11 6 0 2.166357 -0.295857 -0.211008 12 8 0 1.919884 -0.369337 -1.397271 13 6 0 3.481946 0.054607 0.424046 14 1 0 -2.315427 -3.351522 0.130559 15 1 0 -3.850336 -1.453614 -0.491015 16 1 0 -2.971133 0.885402 -0.536572 17 1 0 0.093150 -2.872123 0.688639 18 1 0 -1.042570 3.536929 -0.181203 19 1 0 4.287237 0.012564 -0.329659 20 1 0 3.407963 1.085323 0.826919 21 1 0 3.703893 -0.620074 1.272792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406292 0.000000 3 C 2.427986 1.400754 0.000000 4 C 2.835886 2.456126 1.416116 0.000000 5 C 2.431647 2.810143 2.429730 1.420155 0.000000 6 C 1.403323 2.433174 2.803135 2.455796 1.403038 7 C 4.331383 3.820965 2.526532 1.495798 2.547484 8 O 4.991957 4.125916 2.727509 2.366854 3.690211 9 O 5.152835 4.872974 3.670297 2.425174 2.969720 10 O 3.676880 4.197604 3.719624 2.455219 1.389967 11 C 4.586498 5.054720 4.484480 3.190619 2.386147 12 O 4.574685 4.934865 4.391141 3.283650 2.714404 13 C 5.925818 6.448443 5.827977 4.459542 3.673607 14 H 1.100691 2.180537 3.428641 3.936558 3.426361 15 H 2.179766 1.100120 2.169876 3.448701 3.910254 16 H 3.425250 2.170257 1.098434 2.167934 3.423126 17 H 2.186605 3.438680 3.902636 3.440837 2.157760 18 H 5.929573 5.105969 3.706307 3.205561 4.420263 19 H 6.661584 7.196599 6.591674 5.260774 4.510339 20 H 6.379233 6.717872 5.908025 4.493493 3.985947 21 H 6.007852 6.705221 6.240308 4.912566 3.913682 6 7 8 9 10 6 C 0.000000 7 C 3.833996 0.000000 8 O 4.816967 1.353039 0.000000 9 O 4.368733 1.226189 2.257038 0.000000 10 O 2.384246 2.941104 4.267676 2.766398 0.000000 11 C 3.334583 3.334583 4.664555 2.829312 1.384130 12 O 3.527840 3.484724 4.687346 3.161010 2.279294 13 C 4.592184 4.307111 5.606668 3.455691 2.369033 14 H 2.169759 5.432045 6.063706 6.236433 4.552312 15 H 3.432441 4.695771 4.756227 5.819191 5.297548 16 H 3.901551 2.717028 2.349547 3.939194 4.613918 17 H 1.099725 4.703870 5.792953 5.039750 2.580556 18 H 5.646119 1.890132 0.984486 2.291076 4.764527 19 H 5.354649 5.063790 6.318612 4.171004 3.307501 20 H 5.107469 4.003610 5.203647 2.958928 2.735086 21 H 4.614412 4.950075 6.273406 4.196208 2.539834 11 12 13 14 15 11 C 0.000000 12 O 1.213823 0.000000 13 C 1.502296 2.436588 0.000000 14 H 5.435084 5.400514 6.730333 0.000000 15 H 6.133466 5.940741 7.541514 2.518801 0.000000 16 H 5.281588 5.122228 6.576872 4.338955 2.499213 17 H 3.427055 3.735227 4.485499 2.518435 4.353715 18 H 4.998835 5.051125 5.741440 7.011998 5.734549 19 H 2.146469 2.624881 1.103780 7.424556 8.270176 20 H 2.127566 3.045888 1.109124 7.275143 7.801670 21 H 2.161202 3.220992 1.106718 6.708033 7.802063 16 17 18 19 20 16 H 0.000000 17 H 5.000997 0.000000 18 H 3.297915 6.566767 0.000000 19 H 7.313590 5.191215 6.391402 0.000000 20 H 6.526251 5.164155 5.180147 1.805992 0.000000 21 H 7.077869 4.295396 6.474850 1.818892 1.787388 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317377 -1.947481 -0.052997 2 6 0 2.977922 -0.735044 0.214086 3 6 0 2.259106 0.467065 0.195376 4 6 0 0.869731 0.490955 -0.077479 5 6 0 0.222950 -0.745833 -0.339913 6 6 0 0.941649 -1.950775 -0.329901 7 6 0 0.129334 1.790080 -0.116179 8 8 0 0.956190 2.855048 -0.002760 9 8 0 -1.084163 1.918739 -0.236225 10 8 0 -1.119292 -0.809052 -0.695440 11 6 0 -2.075797 -0.677049 0.296271 12 8 0 -1.791987 -0.642405 1.475940 13 6 0 -3.447695 -0.601160 -0.311205 14 1 0 2.873213 -2.897490 -0.045920 15 1 0 4.055945 -0.725885 0.433285 16 1 0 2.771592 1.417732 0.395751 17 1 0 0.405109 -2.885916 -0.546768 18 1 0 0.389543 3.659868 -0.022469 19 1 0 -4.214126 -0.746263 0.469730 20 1 0 -3.569966 0.403395 -0.765159 21 1 0 -3.564751 -1.348625 -1.118930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1176693 0.7424978 0.4914729 Leave Link 202 at Tue Nov 11 02:16:30 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.9914396774 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2069 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7693 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.740 Ang**2 GePol: Cavity volume = 203.869 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 422 Leave Link 301 at Tue Nov 11 02:16:32 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70890006209 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:17:32 2003, MaxMem= 12582912 cpu: 60.3 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:17:33 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.584631318263 Leave Link 401 at Tue Nov 11 02:17:36 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 47 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22948D-09 Emax= 0.75624D-09 E= -648.289066434874 DIIS: error= 1.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.289066434874 IErMin= 1 ErrMin= 1.96D-03 ErrMax= 1.96D-03 EMaxC= 1.00D-01 BMatC= 2.07D-03 BMatP= 2.07D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.61D-04 MaxDP=1.15D-02 OVMax= 1.44D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.61D-04 CP: 1.00D+00 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.24483D-09 Emax= 0.95367D-09 E= -648.291834925541 Delta-E= -0.002768490667 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291834925541 IErMin= 2 ErrMin= 4.13D-04 ErrMax= 4.13D-04 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 2.07D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: 0.157D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.156D-01 0.984D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.84D-05 MaxDP=4.35D-03 DE=-2.77D-03 OVMax= 5.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.60D-05 CP: 1.00D+00 9.47D-01 QIter: Polarization charges converged after 34 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12371D-09 Emax= 0.75021D-09 E= -648.291706751806 Delta-E= 0.000128173735 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291834925541 IErMin= 2 ErrMin= 4.13D-04 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 4.82D-05 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.425D-02 0.693D+00 0.312D+00 Coeff-En: 0.000D+00 0.777D+00 0.223D+00 Coeff: -0.995D-03 0.757D+00 0.244D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.50D-05 MaxDP=2.98D-03 DE= 1.28D-04 OVMax= 3.86D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 1.00D+00 9.60D-01 4.06D-01 QIter: Polarization charges converged after 34 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.89315D-10 Emax= 0.52629D-09 E= -648.291869040385 Delta-E= -0.000162288578 Rises=F Damp=F DIIS: error= 9.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291869040385 IErMin= 4 ErrMin= 9.33D-05 ErrMax= 9.33D-05 EMaxC= 1.00D-01 BMatC= 3.59D-06 BMatP= 4.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.262D+00 0.487D-01 0.690D+00 Coeff: -0.236D-03 0.262D+00 0.487D-01 0.690D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.73D-04 DE=-1.62D-04 OVMax= 3.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.42D-06 CP: 1.00D+00 9.69D-01 3.29D-01 6.80D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16366D-09 Emax= 0.63667D-09 E= -648.291871460868 Delta-E= -0.000002420484 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291871460868 IErMin= 5 ErrMin= 2.95D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 3.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-05 0.160D+00 0.270D-01 0.455D+00 0.358D+00 Coeff: -0.835D-05 0.160D+00 0.270D-01 0.455D+00 0.358D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=1.32D-04 DE=-2.42D-06 OVMax= 1.37D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 9.69D-01 3.30D-01 7.08D-01 4.26D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20620D-09 Emax= 0.76918D-09 E= -648.291871788642 Delta-E= -0.000000327774 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291871788642 IErMin= 6 ErrMin= 5.32D-06 ErrMax= 5.32D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-05 0.688D-01 0.116D-01 0.198D+00 0.191D+00 0.530D+00 Coeff: -0.181D-05 0.688D-01 0.116D-01 0.198D+00 0.191D+00 0.530D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=3.10D-05 DE=-3.28D-07 OVMax= 5.00D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 9.69D-01 3.31D-01 7.09D-01 4.41D-01 CP: 6.55D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19933D-09 Emax= 0.77998D-09 E= -648.291871792649 Delta-E= -0.000000004007 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291871792649 IErMin= 7 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-05 0.192D-01 0.329D-02 0.567D-01 0.725D-01 0.421D+00 Coeff-Com: 0.428D+00 Coeff: -0.616D-05 0.192D-01 0.329D-02 0.567D-01 0.725D-01 0.421D+00 Coeff: 0.428D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=1.81D-05 DE=-4.01D-09 OVMax= 2.46D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 9.69D-01 3.30D-01 7.10D-01 4.39D-01 CP: 7.48D-01 5.11D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10977D-09 Emax= 0.51240D-09 E= -648.291871796920 Delta-E= -0.000000004271 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291871796920 IErMin= 8 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 5.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-05 0.535D-02 0.944D-03 0.164D-01 0.275D-01 0.221D+00 Coeff-Com: 0.286D+00 0.443D+00 Coeff: -0.585D-05 0.535D-02 0.944D-03 0.164D-01 0.275D-01 0.221D+00 Coeff: 0.286D+00 0.443D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=5.60D-06 DE=-4.27D-09 OVMax= 4.09D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.56D-08 CP: 1.00D+00 9.69D-01 3.30D-01 7.09D-01 4.45D-01 CP: 7.55D-01 5.28D-01 5.20D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14151D-09 Emax= 0.81708D-09 E= -648.291871797248 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291871797248 IErMin= 9 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-05 0.148D-02 0.259D-03 0.470D-02 0.955D-02 0.883D-01 Coeff-Com: 0.122D+00 0.238D+00 0.536D+00 Coeff: -0.270D-05 0.148D-02 0.259D-03 0.470D-02 0.955D-02 0.883D-01 Coeff: 0.122D+00 0.238D+00 0.536D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=1.01D-06 DE=-3.28D-10 OVMax= 1.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 9.69D-01 3.30D-01 7.09D-01 4.45D-01 CP: 7.55D-01 5.32D-01 5.15D-01 6.01D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12076D-09 Emax= 0.62261D-09 E= -648.291871797240 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 8.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291871797248 IErMin=10 ErrMin= 8.17D-08 ErrMax= 8.17D-08 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.387D-03 0.652D-04 0.129D-02 0.323D-02 0.334D-01 Coeff-Com: 0.483D-01 0.108D+00 0.352D+00 0.454D+00 Coeff: -0.107D-05 0.387D-03 0.652D-04 0.129D-02 0.323D-02 0.334D-01 Coeff: 0.483D-01 0.108D+00 0.352D+00 0.454D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=3.52D-07 DE= 7.96D-12 OVMax= 8.33D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 5.12D-09 CP: 1.00D+00 9.69D-01 3.30D-01 7.09D-01 4.45D-01 CP: 7.56D-01 5.32D-01 5.30D-01 6.50D-01 5.12D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19386D-09 Emax= 0.92208D-09 E= -648.291871797203 Delta-E= 0.000000000037 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -648.291871797248 IErMin=11 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 3.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-06 0.975D-04 0.146D-04 0.349D-03 0.106D-02 0.118D-01 Coeff-Com: 0.177D-01 0.422D-01 0.159D+00 0.264D+00 0.504D+00 Coeff: -0.381D-06 0.975D-04 0.146D-04 0.349D-03 0.106D-02 0.118D-01 Coeff: 0.177D-01 0.422D-01 0.159D+00 0.264D+00 0.504D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=1.28D-07 DE= 3.71D-11 OVMax= 2.41D-07 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14877D-09 Emax= 0.76315D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291871797 A.U. after 11 cycles Convg = 0.2710D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417322204442D+02 PE=-3.072002812556D+03 EE= 1.002987280637D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272824 (a.u.) = -648.291872 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277310 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.41 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.14 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.77 0.108 -1.44 1.98 -1.14 10 O10 5.67 0.048 -0.41 1.03 -0.56 11 C11 3.24 -0.010 -0.01 0.77 -0.27 12 O12 14.37 0.159 -3.16 2.34 -1.53 13 C13 14.76 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.60 -0.034 -0.23 0.79 -0.59 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.18 -0.030 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.21 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291871797 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:21:59 2003, MaxMem= 12582912 cpu: 261.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:22:20 2003, MaxMem= 12582912 cpu: 21.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:22:21 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:22:50 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.37489188D-01-6.17571107D-02-7.27081141D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032204 -0.000025676 0.000014459 2 6 -0.000031080 -0.000035363 -0.000016167 3 6 0.000026424 0.000032477 0.000023052 4 6 0.000039330 -0.000021944 0.000025298 5 6 -0.000019569 -0.000022153 0.000019374 6 6 0.000001235 0.000003928 -0.000010096 7 6 -0.000079893 -0.000042279 0.000016690 8 8 0.000012767 0.000063450 -0.000049337 9 8 0.000067398 -0.000058703 0.000013174 10 8 0.000014257 0.000101910 -0.000090088 11 6 0.000036667 0.000058585 0.000168469 12 8 -0.000062504 -0.000048493 -0.000085017 13 6 0.000065782 0.000004075 -0.000013938 14 1 0.000019204 0.000021591 -0.000001533 15 1 0.000024378 0.000005624 0.000015520 16 1 0.000018679 -0.000022150 0.000010679 17 1 -0.000018341 0.000020830 -0.000013044 18 1 -0.000030225 -0.000004898 -0.000001203 19 1 -0.000039446 0.000001096 0.000004965 20 1 -0.000018863 -0.000048705 -0.000002199 21 1 0.000006003 0.000016796 -0.000029059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168469 RMS 0.000042509 Leave Link 716 at Tue Nov 11 02:22:50 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130054 RMS 0.000037863 Search for a local minimum. Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 Trust test=-3.70D-01 RLast= 8.64D-02 DXMaxT set to 7.50D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.75862. Iteration 1 RMS(Cart)= 0.01326825 RMS(Int)= 0.00011376 Iteration 2 RMS(Cart)= 0.00014886 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65751 -0.00001 0.00033 0.00000 0.00033 2.65784 R2 2.65190 0.00001 -0.00001 0.00000 -0.00001 2.65189 R3 2.08000 -0.00003 0.00002 0.00000 0.00002 2.08002 R4 2.64704 0.00002 -0.00007 0.00000 -0.00007 2.64697 R5 2.07893 -0.00003 0.00003 0.00000 0.00003 2.07896 R6 2.67607 -0.00003 0.00051 0.00000 0.00051 2.67658 R7 2.07574 -0.00003 0.00000 0.00000 0.00000 2.07574 R8 2.68370 -0.00009 -0.00019 0.00000 -0.00019 2.68352 R9 2.82665 -0.00005 -0.00075 0.00000 -0.00075 2.82589 R10 2.65136 0.00000 0.00044 0.00000 0.00044 2.65180 R11 2.62666 0.00001 0.00032 0.00000 0.00032 2.62698 R12 2.07818 -0.00003 0.00001 0.00000 0.00001 2.07819 R13 2.55687 0.00006 0.00149 0.00000 0.00149 2.55837 R14 2.31716 0.00005 -0.00018 0.00000 -0.00018 2.31698 R15 1.86041 -0.00002 0.00001 0.00000 0.00001 1.86042 R16 2.61563 -0.00006 0.00217 0.00000 0.00217 2.61780 R17 2.29379 0.00010 -0.00039 0.00000 -0.00039 2.29340 R18 2.83893 0.00000 -0.00029 0.00000 -0.00029 2.83864 R19 2.08584 -0.00004 0.00016 0.00000 0.00016 2.08600 R20 2.09594 -0.00004 0.00004 0.00000 0.00004 2.09598 R21 2.09139 -0.00003 -0.00017 0.00000 -0.00017 2.09122 A1 2.09436 -0.00001 -0.00015 0.00000 -0.00015 2.09421 A2 2.10100 0.00001 0.00013 0.00000 0.00013 2.10113 A3 2.08783 0.00000 0.00002 0.00000 0.00002 2.08785 A4 2.09014 -0.00002 -0.00008 0.00000 -0.00008 2.09006 A5 2.10052 0.00001 0.00008 0.00000 0.00008 2.10059 A6 2.09252 0.00001 0.00000 0.00000 0.00000 2.09252 A7 2.11826 0.00000 0.00034 0.00000 0.00034 2.11860 A8 2.09541 0.00000 -0.00020 0.00000 -0.00020 2.09522 A9 2.06951 0.00000 -0.00014 0.00000 -0.00014 2.06937 A10 2.05753 0.00002 -0.00037 0.00000 -0.00037 2.05716 A11 2.10050 0.00007 -0.00027 0.00000 -0.00027 2.10022 A12 2.12488 -0.00009 0.00048 0.00000 0.00049 2.12537 A13 2.10984 0.00000 0.00015 0.00000 0.00015 2.10999 A14 2.12547 -0.00009 0.00201 0.00000 0.00201 2.12749 A15 2.04589 0.00010 -0.00214 0.00000 -0.00214 2.04375 A16 2.09620 0.00001 0.00011 0.00000 0.00011 2.09631 A17 2.11671 -0.00001 0.00020 0.00000 0.00020 2.11691 A18 2.07026 0.00000 -0.00030 0.00000 -0.00030 2.06996 A19 1.95945 0.00008 0.00032 0.00000 0.00032 1.95978 A20 2.19386 -0.00013 0.00006 0.00000 0.00006 2.19392 A21 2.12987 0.00005 -0.00039 0.00000 -0.00039 2.12948 A22 1.86506 0.00005 -0.00019 0.00000 -0.00019 1.86487 A23 2.07113 -0.00007 0.00088 0.00000 0.00088 2.07201 A24 2.13823 -0.00010 0.00019 0.00000 0.00019 2.13842 A25 1.92428 0.00008 -0.00055 0.00000 -0.00055 1.92373 A26 2.22064 0.00002 0.00034 0.00000 0.00034 2.22098 A27 1.91916 -0.00002 -0.00057 0.00000 -0.00057 1.91859 A28 1.88802 -0.00002 0.00029 0.00000 0.00029 1.88831 A29 1.93648 0.00002 0.00035 0.00000 0.00035 1.93684 A30 1.90932 0.00002 -0.00091 0.00000 -0.00091 1.90841 A31 1.93279 0.00000 0.00022 0.00000 0.00022 1.93301 A32 1.87689 0.00000 0.00063 0.00000 0.00063 1.87752 D1 -0.00592 0.00000 -0.00181 0.00000 -0.00181 -0.00772 D2 3.14006 0.00000 -0.00124 0.00000 -0.00124 3.13882 D3 3.13628 0.00001 -0.00157 0.00000 -0.00157 3.13470 D4 -0.00093 0.00001 -0.00101 0.00000 -0.00101 -0.00194 D5 -0.00079 0.00000 0.00095 0.00000 0.00095 0.00016 D6 3.13596 0.00001 0.00183 0.00000 0.00183 3.13780 D7 3.14021 -0.00001 0.00071 0.00000 0.00071 3.14092 D8 -0.00622 0.00000 0.00160 0.00000 0.00160 -0.00462 D9 0.00911 0.00000 0.00035 0.00000 0.00035 0.00946 D10 -3.13348 -0.00001 0.00148 0.00000 0.00148 -3.13199 D11 -3.13685 0.00000 -0.00021 0.00000 -0.00021 -3.13706 D12 0.00375 0.00000 0.00092 0.00000 0.00092 0.00467 D13 -0.00542 0.00000 0.00191 0.00000 0.00191 -0.00351 D14 -3.12216 -0.00002 0.00809 0.00000 0.00809 -3.11407 D15 3.13716 0.00000 0.00080 0.00000 0.00080 3.13795 D16 0.02042 -0.00001 0.00697 0.00000 0.00697 0.02739 D17 -0.00139 0.00001 -0.00278 0.00000 -0.00278 -0.00417 D18 -3.07338 -0.00003 -0.00308 0.00000 -0.00308 -3.07646 D19 3.11498 0.00002 -0.00907 0.00000 -0.00907 3.10591 D20 0.04299 -0.00001 -0.00936 0.00000 -0.00936 0.03363 D21 0.10835 -0.00003 -0.02389 0.00000 -0.02389 0.08446 D22 -3.03404 0.00000 -0.02713 0.00000 -0.02713 -3.06117 D23 -3.00741 -0.00005 -0.01745 0.00000 -0.01745 -3.02486 D24 0.13339 -0.00002 -0.02069 0.00000 -0.02069 0.11269 D25 0.00446 0.00000 0.00139 0.00000 0.00139 0.00586 D26 -3.13241 -0.00001 0.00053 0.00000 0.00053 -3.13189 D27 3.07953 0.00002 0.00183 0.00000 0.00183 3.08136 D28 -0.05735 0.00001 0.00097 0.00000 0.00097 -0.05639 D29 -1.36367 0.00001 0.02744 0.00000 0.02744 -1.33623 D30 1.84509 -0.00002 0.02708 0.00000 0.02708 1.87216 D31 -3.12555 0.00001 -0.00459 0.00000 -0.00459 -3.13014 D32 0.01680 -0.00002 -0.00148 0.00000 -0.00148 0.01532 D33 -0.13171 0.00001 -0.00649 0.00000 -0.00649 -0.13820 D34 3.01821 0.00002 -0.00419 0.00000 -0.00419 3.01401 D35 2.89930 0.00000 -0.00807 0.00000 -0.00807 2.89122 D36 -1.29973 0.00001 -0.00933 0.00000 -0.00933 -1.30906 D37 0.75507 0.00000 -0.00819 0.00000 -0.00819 0.74688 D38 -0.23348 0.00002 -0.00563 0.00000 -0.00563 -0.23911 D39 1.85068 0.00002 -0.00689 0.00000 -0.00689 1.84378 D40 -2.37770 0.00002 -0.00575 0.00000 -0.00575 -2.38346 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.062658 0.001800 NO RMS Displacement 0.013249 0.001200 NO Predicted change in Energy=-1.080595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:22:51 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.943837 -2.319584 0.105977 2 6 0 -2.797379 -1.258184 -0.244798 3 6 0 -2.301277 0.051350 -0.276522 4 6 0 -0.947239 0.334787 0.027446 5 6 0 -0.102426 -0.753452 0.371811 6 6 0 -0.598398 -2.065490 0.413446 7 6 0 -0.450977 1.745423 0.020612 8 8 0 -1.445659 2.638600 -0.193156 9 8 0 0.711846 2.095669 0.189345 10 8 0 1.219166 -0.563495 0.758834 11 6 0 2.164222 -0.284007 -0.214693 12 8 0 1.913937 -0.336180 -1.401072 13 6 0 3.480327 0.059513 0.422722 14 1 0 -2.324288 -3.351864 0.140537 15 1 0 -3.852512 -1.450848 -0.489500 16 1 0 -2.965831 0.884994 -0.541025 17 1 0 0.086844 -2.878663 0.693803 18 1 0 -1.031988 3.531963 -0.192528 19 1 0 4.283933 0.028994 -0.333452 20 1 0 3.406304 1.084914 0.838986 21 1 0 3.705078 -0.626254 1.261669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406466 0.000000 3 C 2.428044 1.400715 0.000000 4 C 2.836382 2.456561 1.416387 0.000000 5 C 2.431920 2.810290 2.429606 1.420056 0.000000 6 C 1.403321 2.433217 2.803010 2.456016 1.403270 7 C 4.331305 3.820694 2.526219 1.495399 2.547391 8 O 4.992119 4.124893 2.726333 2.367412 3.691812 9 O 5.153064 4.873548 3.670856 2.424764 2.968809 10 O 3.676229 4.197917 3.720688 2.456654 1.390136 11 C 4.595929 5.056423 4.478501 3.181623 2.387899 12 O 4.592115 4.937972 4.379820 3.267597 2.717159 13 C 5.931441 6.449148 5.823741 4.453691 3.674184 14 H 1.100699 2.180778 3.428751 3.937060 3.426645 15 H 2.179985 1.100138 2.169859 3.449106 3.910417 16 H 3.425260 2.170102 1.098434 2.168087 3.422990 17 H 2.186727 3.438847 3.902516 3.440874 2.157782 18 H 5.929687 5.105375 3.705782 3.205856 4.421238 19 H 6.670385 7.197893 6.585494 5.252515 4.511071 20 H 6.383724 6.719403 5.906699 4.491617 3.988613 21 H 6.009428 6.704530 6.237105 4.908254 3.912175 6 7 8 9 10 6 C 0.000000 7 C 3.833942 0.000000 8 O 4.818120 1.353829 0.000000 9 O 4.368319 1.226091 2.257411 0.000000 10 O 2.383028 2.943714 4.273288 2.766378 0.000000 11 C 3.346687 3.318617 4.644710 2.817002 1.385280 12 O 3.548919 3.456454 4.647070 3.144573 2.280258 13 C 4.599101 4.296409 5.594312 3.444544 2.369380 14 H 2.169777 5.431943 6.063744 6.236674 4.551193 15 H 3.432544 4.695402 4.754402 5.819963 5.297891 16 H 3.901425 2.716664 2.346715 3.940112 4.615404 17 H 1.099730 4.703680 5.794432 5.038758 2.578058 18 H 5.646830 1.890696 0.984491 2.291228 4.769231 19 H 5.364874 5.048847 6.297455 4.159840 3.307103 20 H 5.113098 3.998077 5.198153 2.950214 2.739936 21 H 4.616360 4.943467 6.269439 4.185473 2.537033 11 12 13 14 15 11 C 0.000000 12 O 1.213615 0.000000 13 C 1.502144 2.436468 0.000000 14 H 5.448363 5.425262 6.738745 0.000000 15 H 6.134992 5.943516 7.542140 2.519182 0.000000 16 H 5.271670 5.103243 6.569869 4.339017 2.499003 17 H 3.445737 3.767093 4.496898 2.518647 4.354009 18 H 4.977739 5.010148 5.726904 7.011993 5.733407 19 H 2.145984 2.624889 1.103863 7.437973 8.271397 20 H 2.127663 3.043769 1.109145 7.280969 7.802908 21 H 2.161253 3.222191 1.106627 6.711120 7.801519 16 17 18 19 20 16 H 0.000000 17 H 5.000874 0.000000 18 H 3.296611 6.567610 0.000000 19 H 7.303074 5.208193 6.367862 0.000000 20 H 6.522922 5.172024 5.172089 1.805495 0.000000 21 H 7.073514 4.299701 6.468791 1.819021 1.787743 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340864 -1.927602 -0.052448 2 6 0 2.986629 -0.706883 0.213974 3 6 0 2.252970 0.486179 0.195218 4 6 0 0.862922 0.493176 -0.076570 5 6 0 0.230949 -0.751861 -0.335512 6 6 0 0.964717 -1.947967 -0.326515 7 6 0 0.109413 1.783936 -0.125362 8 8 0 0.922254 2.858328 0.008151 9 8 0 -1.102319 1.899969 -0.272130 10 8 0 -1.111565 -0.835184 -0.686497 11 6 0 -2.068952 -0.682726 0.303032 12 8 0 -1.785143 -0.619472 1.481298 13 6 0 -3.441051 -0.628682 -0.305951 14 1 0 2.908543 -2.870601 -0.046835 15 1 0 4.064681 -0.684232 0.432135 16 1 0 2.754177 1.443235 0.393688 17 1 0 0.438955 -2.889726 -0.541156 18 1 0 0.347368 3.656874 -0.024307 19 1 0 -4.206185 -0.766107 0.477756 20 1 0 -3.572005 0.367046 -0.776674 21 1 0 -3.552113 -1.391035 -1.100373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1208968 0.7421025 0.4922062 Leave Link 202 at Tue Nov 11 02:22:51 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.2209228298 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2095 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7816 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.557 Ang**2 GePol: Cavity volume = 203.835 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 456 Leave Link 301 at Tue Nov 11 02:22:53 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70852434717 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:23:53 2003, MaxMem= 12582912 cpu: 59.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:23:53 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.586122516852 Leave Link 401 at Tue Nov 11 02:23:57 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12615D-09 Emax= 0.60511D-09 E= -648.290263786819 DIIS: error= 1.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.290263786819 IErMin= 1 ErrMin= 1.46D-03 ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.74D-04 MaxDP=8.70D-03 OVMax= 1.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.74D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20983D-09 Emax= 0.94370D-09 E= -648.291860374259 Delta-E= -0.001596587440 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291860374259 IErMin= 2 ErrMin= 2.73D-04 ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.125D-01 0.988D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.125D-01 0.988D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.21D-05 MaxDP=2.94D-03 DE=-1.60D-03 OVMax= 3.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.04D-05 CP: 1.00D+00 9.48D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10031D-09 Emax= 0.48510D-09 E= -648.291800607348 Delta-E= 0.000059766911 Rises=F Damp=F DIIS: error= 7.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291860374259 IErMin= 2 ErrMin= 2.73D-04 ErrMax= 7.46D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 2.51D-05 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.413D-02 0.684D+00 0.320D+00 Coeff-En: 0.000D+00 0.769D+00 0.231D+00 Coeff: -0.111D-02 0.746D+00 0.255D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=2.15D-03 DE= 5.98D-05 OVMax= 2.81D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 9.61D-01 3.93D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12202D-09 Emax= 0.63371D-09 E= -648.291878327886 Delta-E= -0.000077720538 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291878327886 IErMin= 4 ErrMin= 6.84D-05 ErrMax= 6.84D-05 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 2.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03 0.262D+00 0.817D-01 0.656D+00 Coeff: -0.256D-03 0.262D+00 0.817D-01 0.656D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.68D-06 MaxDP=2.16D-04 DE=-7.77D-05 OVMax= 2.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.00D+00 9.70D-01 3.41D-01 6.38D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21736D-09 Emax= 0.91764D-09 E= -648.291879285240 Delta-E= -0.000000957354 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291879285240 IErMin= 5 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-05 0.163D+00 0.491D-01 0.442D+00 0.346D+00 Coeff: -0.852D-05 0.163D+00 0.491D-01 0.442D+00 0.346D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.07D-04 DE=-9.57D-07 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.03D-07 CP: 1.00D+00 9.70D-01 3.42D-01 6.70D-01 4.12D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16862D-09 Emax= 0.68652D-09 E= -648.291879512857 Delta-E= -0.000000227617 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291879512857 IErMin= 6 ErrMin= 3.62D-06 ErrMax= 3.62D-06 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-05 0.659D-01 0.198D-01 0.181D+00 0.174D+00 0.559D+00 Coeff: -0.349D-05 0.659D-01 0.198D-01 0.181D+00 0.174D+00 0.559D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=2.27D-05 DE=-2.28D-07 OVMax= 3.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.30D-07 CP: 1.00D+00 9.70D-01 3.43D-01 6.72D-01 4.21D-01 CP: 6.75D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12588D-09 Emax= 0.98014D-09 E= -648.291879514635 Delta-E= -0.000000001778 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291879514635 IErMin= 6 ErrMin= 3.62D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 5.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-05 0.194D-01 0.592D-02 0.549D-01 0.679D-01 0.436D+00 Coeff-Com: 0.415D+00 Coeff: -0.710D-05 0.194D-01 0.592D-02 0.549D-01 0.679D-01 0.436D+00 Coeff: 0.415D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=1.50D-05 DE=-1.78D-09 OVMax= 1.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 9.70D-01 3.43D-01 6.72D-01 4.18D-01 CP: 7.68D-01 5.05D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.77609D-10 Emax= 0.75210D-09 E= -648.291879516951 Delta-E= -0.000000002316 Rises=F Damp=F DIIS: error= 9.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291879516951 IErMin= 8 ErrMin= 9.54D-07 ErrMax= 9.54D-07 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-05 0.523D-02 0.162D-02 0.155D-01 0.247D-01 0.227D+00 Coeff-Com: 0.284D+00 0.442D+00 Coeff: -0.568D-05 0.523D-02 0.162D-02 0.155D-01 0.247D-01 0.227D+00 Coeff: 0.284D+00 0.442D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=4.41D-06 DE=-2.32D-09 OVMax= 3.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 1.00D+00 9.70D-01 3.43D-01 6.72D-01 4.25D-01 CP: 7.72D-01 5.20D-01 5.24D-01 QIter: Polarization charges converged after 18 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21268D-09 Emax= 0.96134D-09 E= -648.291879517229 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 9.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291879517229 IErMin= 9 ErrMin= 9.70D-08 ErrMax= 9.70D-08 EMaxC= 1.00D-01 BMatC= 6.79D-12 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-05 0.130D-02 0.396D-03 0.403D-02 0.773D-02 0.832D-01 Coeff-Com: 0.113D+00 0.220D+00 0.570D+00 Coeff: -0.246D-05 0.130D-02 0.396D-03 0.403D-02 0.773D-02 0.832D-01 Coeff: 0.113D+00 0.220D+00 0.570D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=5.87D-07 DE=-2.78D-10 OVMax= 1.11D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 9.70D-01 3.42D-01 6.72D-01 4.25D-01 CP: 7.73D-01 5.27D-01 5.21D-01 6.53D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21948D-09 Emax= 0.83096D-09 E= -648.291879517180 Delta-E= 0.000000000049 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291879517229 IErMin=10 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 6.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-05 0.370D-03 0.107D-03 0.121D-02 0.278D-02 0.335D-01 Coeff-Com: 0.478D-01 0.104D+00 0.379D+00 0.431D+00 Coeff: -0.106D-05 0.370D-03 0.107D-03 0.121D-02 0.278D-02 0.335D-01 Coeff: 0.478D-01 0.104D+00 0.379D+00 0.431D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.54D-09 MaxDP=3.26D-07 DE= 4.93D-11 OVMax= 6.61D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15791D-09 Emax= 0.60299D-09 Error on total polarization charges = 0.01982 SCF Done: E(RB-VWN5+P8) = -648.291879517 A.U. after 10 cycles Convg = 0.7537D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417290061286D+02 PE=-3.072461790826D+03 EE= 1.003219982350D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272907 (a.u.) = -648.291880 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277356 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.91 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.38 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.11 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.71 0.005 -0.03 0.65 -0.24 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.71 0.003 -0.11 1.60 -0.89 7 C7 6.60 -0.022 0.01 1.21 -0.72 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.11 0.112 -1.48 1.97 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.04 -0.009 -0.01 0.77 -0.27 12 O12 14.03 0.156 -3.12 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.28 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.92 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.35 0.036 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291879517 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:27:54 2003, MaxMem= 12582912 cpu: 236.3 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:28:16 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:28:16 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:28:46 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.32136603D-01-6.93720355D-02-7.13893049D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026780 0.000080810 0.000003606 2 6 0.000031226 -0.000077344 0.000026040 3 6 0.000119033 0.000022471 -0.000026361 4 6 -0.000288119 -0.000051866 0.000021882 5 6 0.000393936 -0.000239710 0.000226161 6 6 -0.000050198 0.000091905 -0.000119637 7 6 -0.000482726 0.000362414 0.000058883 8 8 0.000385652 -0.000271661 0.000019862 9 8 0.000149074 0.000053491 -0.000093277 10 8 -0.000002327 0.000259903 -0.000489812 11 6 -0.000309805 -0.000173221 0.000527772 12 8 -0.000037497 -0.000018521 -0.000091227 13 6 0.000179874 0.000015638 -0.000144195 14 1 0.000010649 0.000015121 -0.000025122 15 1 0.000034718 0.000008129 0.000039147 16 1 0.000028739 -0.000027359 0.000024995 17 1 -0.000024569 0.000034443 -0.000025620 18 1 -0.000018265 -0.000049463 -0.000013473 19 1 -0.000032554 -0.000014522 0.000053730 20 1 -0.000071783 -0.000041052 0.000030560 21 1 0.000011723 0.000020394 -0.000003916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527772 RMS 0.000170406 Leave Link 716 at Tue Nov 11 02:28:46 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000504080 RMS 0.000093689 Search for a local minimum. Step number 9 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 Eigenvalues --- 0.00175 0.00737 0.01294 0.01760 0.01900 Eigenvalues --- 0.02079 0.02115 0.02129 0.02142 0.02155 Eigenvalues --- 0.02165 0.02183 0.02291 0.03929 0.05421 Eigenvalues --- 0.07292 0.07366 0.07597 0.14319 0.15882 Eigenvalues --- 0.15993 0.15999 0.16000 0.16018 0.16106 Eigenvalues --- 0.16577 0.19587 0.21998 0.22411 0.24234 Eigenvalues --- 0.24483 0.24975 0.25140 0.26076 0.26960 Eigenvalues --- 0.31649 0.32766 0.33162 0.34033 0.34283 Eigenvalues --- 0.34575 0.34930 0.34946 0.35007 0.35892 Eigenvalues --- 0.37543 0.40862 0.41533 0.43885 0.45476 Eigenvalues --- 0.46303 0.47589 0.48934 0.51317 0.52171 Eigenvalues --- 0.92454 0.956281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.38913742D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.01360874 RMS(Int)= 0.00012084 Iteration 2 RMS(Cart)= 0.00016565 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65784 -0.00014 0.00000 -0.00036 -0.00036 2.65747 R2 2.65189 -0.00005 0.00000 0.00002 0.00002 2.65191 R3 2.08002 -0.00002 0.00000 -0.00004 -0.00004 2.07998 R4 2.64697 -0.00004 0.00000 0.00012 0.00012 2.64708 R5 2.07896 -0.00004 0.00000 -0.00013 -0.00013 2.07883 R6 2.67658 -0.00015 0.00000 -0.00062 -0.00062 2.67596 R7 2.07574 -0.00004 0.00000 -0.00010 -0.00010 2.07564 R8 2.68352 0.00012 0.00000 0.00003 0.00003 2.68355 R9 2.82589 0.00010 0.00000 0.00064 0.00064 2.82653 R10 2.65180 -0.00010 0.00000 -0.00048 -0.00048 2.65132 R11 2.62698 -0.00027 0.00000 -0.00033 -0.00033 2.62664 R12 2.07819 -0.00005 0.00000 -0.00012 -0.00012 2.07807 R13 2.55837 -0.00048 0.00000 -0.00155 -0.00155 2.55681 R14 2.31698 0.00014 0.00000 0.00018 0.00018 2.31716 R15 1.86042 -0.00005 0.00000 -0.00009 -0.00009 1.86033 R16 2.61780 -0.00050 0.00000 -0.00238 -0.00238 2.61542 R17 2.29340 0.00009 0.00000 0.00044 0.00044 2.29384 R18 2.83864 0.00005 0.00000 0.00033 0.00033 2.83897 R19 2.08600 -0.00006 0.00000 -0.00034 -0.00034 2.08566 R20 2.09598 -0.00002 0.00000 -0.00012 -0.00012 2.09586 R21 2.09122 -0.00001 0.00000 0.00008 0.00008 2.09130 A1 2.09421 0.00001 0.00000 0.00014 0.00014 2.09435 A2 2.10113 -0.00001 0.00000 -0.00016 -0.00016 2.10097 A3 2.08785 0.00000 0.00000 0.00002 0.00002 2.08787 A4 2.09006 -0.00001 0.00000 0.00006 0.00006 2.09012 A5 2.10059 0.00000 0.00000 -0.00005 -0.00005 2.10054 A6 2.09252 0.00001 0.00000 0.00000 0.00000 2.09252 A7 2.11860 0.00002 0.00000 -0.00037 -0.00037 2.11823 A8 2.09522 0.00000 0.00000 0.00023 0.00023 2.09544 A9 2.06937 -0.00002 0.00000 0.00015 0.00015 2.06952 A10 2.05716 0.00002 0.00000 0.00048 0.00047 2.05764 A11 2.10022 -0.00004 0.00000 0.00054 0.00053 2.10076 A12 2.12537 0.00003 0.00000 -0.00085 -0.00086 2.12451 A13 2.10999 -0.00009 0.00000 -0.00020 -0.00020 2.10979 A14 2.12749 0.00000 0.00000 -0.00237 -0.00237 2.12512 A15 2.04375 0.00009 0.00000 0.00256 0.00256 2.04631 A16 2.09631 0.00005 0.00000 -0.00008 -0.00008 2.09622 A17 2.11691 -0.00002 0.00000 -0.00026 -0.00026 2.11665 A18 2.06996 -0.00003 0.00000 0.00035 0.00035 2.07031 A19 1.95978 -0.00001 0.00000 0.00003 0.00003 1.95980 A20 2.19392 0.00003 0.00000 -0.00058 -0.00058 2.19334 A21 2.12948 -0.00002 0.00000 0.00056 0.00056 2.13004 A22 1.86487 0.00000 0.00000 0.00037 0.00037 1.86525 A23 2.07201 0.00009 0.00000 -0.00074 -0.00074 2.07127 A24 2.13842 -0.00006 0.00000 -0.00018 -0.00018 2.13824 A25 1.92373 0.00008 0.00000 0.00064 0.00064 1.92436 A26 2.22098 -0.00002 0.00000 -0.00044 -0.00044 2.22055 A27 1.91859 0.00005 0.00000 0.00058 0.00058 1.91918 A28 1.88831 -0.00009 0.00000 -0.00029 -0.00029 1.88801 A29 1.93684 0.00002 0.00000 -0.00035 -0.00035 1.93648 A30 1.90841 0.00005 0.00000 0.00104 0.00104 1.90945 A31 1.93301 -0.00002 0.00000 -0.00026 -0.00026 1.93275 A32 1.87752 -0.00001 0.00000 -0.00072 -0.00072 1.87680 D1 -0.00772 0.00002 0.00000 0.00179 0.00179 -0.00593 D2 3.13882 0.00001 0.00000 0.00143 0.00143 3.14025 D3 3.13470 0.00003 0.00000 0.00162 0.00162 3.13633 D4 -0.00194 0.00002 0.00000 0.00126 0.00126 -0.00068 D5 0.00016 0.00000 0.00000 -0.00088 -0.00088 -0.00072 D6 3.13780 0.00000 0.00000 -0.00171 -0.00171 3.13609 D7 3.14092 -0.00001 0.00000 -0.00071 -0.00071 3.14021 D8 -0.00462 -0.00001 0.00000 -0.00154 -0.00154 -0.00616 D9 0.00946 -0.00002 0.00000 -0.00012 -0.00012 0.00935 D10 -3.13199 -0.00002 0.00000 -0.00151 -0.00151 -3.13351 D11 -3.13706 -0.00001 0.00000 0.00024 0.00024 -3.13682 D12 0.00467 -0.00001 0.00000 -0.00115 -0.00115 0.00352 D13 -0.00351 -0.00001 0.00000 -0.00240 -0.00240 -0.00591 D14 -3.11407 -0.00005 0.00000 -0.00838 -0.00839 -3.12245 D15 3.13795 0.00000 0.00000 -0.00102 -0.00102 3.13693 D16 0.02739 -0.00005 0.00000 -0.00701 -0.00701 0.02038 D17 -0.00417 0.00003 0.00000 0.00331 0.00332 -0.00086 D18 -3.07646 0.00000 0.00000 0.00339 0.00339 -3.07307 D19 3.10591 0.00007 0.00000 0.00942 0.00942 3.11533 D20 0.03363 0.00004 0.00000 0.00949 0.00949 0.04311 D21 0.08446 -0.00003 0.00000 0.02436 0.02436 0.10883 D22 -3.06117 0.00010 0.00000 0.02768 0.02768 -3.03349 D23 -3.02486 -0.00008 0.00000 0.01811 0.01812 -3.00674 D24 0.11269 0.00006 0.00000 0.02143 0.02143 0.13413 D25 0.00586 -0.00003 0.00000 -0.00173 -0.00173 0.00413 D26 -3.13189 -0.00003 0.00000 -0.00092 -0.00092 -3.13281 D27 3.08136 0.00000 0.00000 -0.00198 -0.00198 3.07938 D28 -0.05639 0.00000 0.00000 -0.00117 -0.00117 -0.05756 D29 -1.33623 -0.00009 0.00000 -0.02879 -0.02879 -1.36502 D30 1.87216 -0.00012 0.00000 -0.02862 -0.02862 1.84354 D31 -3.13014 0.00007 0.00000 0.00405 0.00405 -3.12609 D32 0.01532 -0.00005 0.00000 0.00088 0.00088 0.01620 D33 -0.13820 0.00001 0.00000 0.00696 0.00696 -0.13124 D34 3.01401 0.00000 0.00000 0.00529 0.00529 3.01930 D35 2.89122 0.00002 0.00000 0.00914 0.00914 2.90036 D36 -1.30906 0.00005 0.00000 0.01056 0.01056 -1.29850 D37 0.74688 -0.00001 0.00000 0.00930 0.00930 0.75618 D38 -0.23911 0.00000 0.00000 0.00736 0.00736 -0.23176 D39 1.84378 0.00004 0.00000 0.00878 0.00878 1.85256 D40 -2.38346 -0.00002 0.00000 0.00752 0.00752 -2.37594 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.065093 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-6.978781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:28:46 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938391 -2.317766 0.100412 2 6 0 -2.795838 -1.258367 -0.246093 3 6 0 -2.304421 0.053087 -0.273920 4 6 0 -0.951405 0.339793 0.029992 5 6 0 -0.103058 -0.746107 0.373121 6 6 0 -0.594085 -2.059884 0.409732 7 6 0 -0.456292 1.751149 0.017256 8 8 0 -1.455419 2.643782 -0.171363 9 8 0 0.710451 2.100863 0.158489 10 8 0 1.216323 -0.548816 0.763374 11 6 0 2.166278 -0.295772 -0.210828 12 8 0 1.920180 -0.370625 -1.397108 13 6 0 3.482004 0.054464 0.424125 14 1 0 -2.314954 -3.351591 0.130344 15 1 0 -3.850336 -1.454015 -0.490859 16 1 0 -2.971608 0.885178 -0.536463 17 1 0 0.093474 -2.871611 0.688352 18 1 0 -1.042302 3.537305 -0.180480 19 1 0 4.287133 0.012462 -0.329613 20 1 0 3.408118 1.085024 0.827300 21 1 0 3.703997 -0.620369 1.272671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406274 0.000000 3 C 2.427971 1.400776 0.000000 4 C 2.835793 2.456069 1.416057 0.000000 5 C 2.431652 2.810143 2.429686 1.420074 0.000000 6 C 1.403332 2.433157 2.803083 2.455673 1.403018 7 C 4.331236 3.820997 2.526615 1.495735 2.547096 8 O 4.992403 4.126630 2.728191 2.367053 3.690080 9 O 5.152088 4.872594 3.670125 2.424797 2.968686 10 O 3.677080 4.197609 3.719396 2.454897 1.389959 11 C 4.586245 5.054743 4.484734 3.190907 2.386144 12 O 4.574112 4.934952 4.391850 3.284404 2.714441 13 C 5.925618 6.448567 5.828378 4.460030 3.673715 14 H 1.100677 2.180491 3.428610 3.936452 3.426365 15 H 2.179725 1.100070 2.169855 3.448599 3.910203 16 H 3.425200 2.170252 1.098382 2.167841 3.423012 17 H 2.186526 3.438586 3.902529 3.440687 2.157722 18 H 5.929902 5.106629 3.706947 3.205720 4.419986 19 H 6.661234 7.196559 6.591915 5.261059 4.510326 20 H 6.379068 6.718089 5.908527 4.494053 3.985935 21 H 6.007653 6.705337 6.240720 4.913138 3.913907 6 7 8 9 10 6 C 0.000000 7 C 3.833666 0.000000 8 O 4.817057 1.353007 0.000000 9 O 4.367694 1.226187 2.257113 0.000000 10 O 2.384526 2.940097 4.266688 2.764523 0.000000 11 C 3.334186 3.334633 4.664679 2.828371 1.384022 12 O 3.527010 3.485681 4.688686 3.160946 2.279222 13 C 4.591860 4.307488 5.606899 3.455404 2.369039 14 H 2.169782 5.431884 6.064184 6.235633 4.552603 15 H 3.432391 4.695827 4.757063 5.818899 5.297500 16 H 3.901447 2.717228 2.350493 3.939341 4.613532 17 H 1.099667 4.703459 5.792905 5.038542 2.581045 18 H 5.646041 1.890202 0.984445 2.291377 4.763259 19 H 5.354208 5.063934 6.318686 4.170409 3.307496 20 H 5.107097 4.004192 5.203946 2.959163 2.734500 21 H 4.614150 4.950572 6.273714 4.196167 2.540281 11 12 13 14 15 11 C 0.000000 12 O 1.213848 0.000000 13 C 1.502320 2.436573 0.000000 14 H 5.434692 5.399595 6.729951 0.000000 15 H 6.133481 5.940865 7.541612 2.518746 0.000000 16 H 5.281908 5.123216 6.577379 4.338898 2.499213 17 H 3.426367 3.733755 4.484848 2.518389 4.353591 18 H 4.998839 5.052564 5.741522 7.012356 5.735387 19 H 2.146426 2.624646 1.103684 7.424013 8.270124 20 H 2.127551 3.046452 1.109082 7.274810 7.801885 21 H 2.161183 3.220574 1.106666 6.707627 7.802112 16 17 18 19 20 16 H 0.000000 17 H 5.000836 0.000000 18 H 3.298897 6.566511 0.000000 19 H 7.313941 5.190463 6.391372 0.000000 20 H 6.526921 5.163442 5.180304 1.805964 0.000000 21 H 7.078371 4.294810 6.474972 1.818746 1.787250 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.316753 -1.947977 -0.053096 2 6 0 2.977827 -0.735858 0.214028 3 6 0 2.259510 0.466575 0.195312 4 6 0 0.870157 0.490977 -0.077305 5 6 0 0.222875 -0.745380 -0.340091 6 6 0 0.941019 -1.950630 -0.330021 7 6 0 0.129890 1.790112 -0.115737 8 8 0 0.956514 2.855284 -0.002924 9 8 0 -1.083731 1.918236 -0.235082 10 8 0 -1.119382 -0.807404 -0.695738 11 6 0 -2.075905 -0.676617 0.295966 12 8 0 -1.792217 -0.643547 1.475735 13 6 0 -3.447876 -0.600655 -0.311397 14 1 0 2.872173 -2.898212 -0.045968 15 1 0 4.055836 -0.727141 0.433062 16 1 0 2.772333 1.416989 0.395729 17 1 0 0.404117 -2.885518 -0.546790 18 1 0 0.389868 3.660048 -0.022927 19 1 0 -4.214187 -0.745606 0.469548 20 1 0 -3.570025 0.403777 -0.765554 21 1 0 -3.565085 -1.348173 -1.118978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1177549 0.7425016 0.4914800 Leave Link 202 at Tue Nov 11 02:28:47 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0119403746 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2069 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7694 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.738 Ang**2 GePol: Cavity volume = 203.864 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 422 Leave Link 301 at Tue Nov 11 02:28:48 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70895462517 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:29:49 2003, MaxMem= 12582912 cpu: 60.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:29:49 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.584595631225 Leave Link 401 at Tue Nov 11 02:29:53 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 47 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17633D-09 Emax= 0.78871D-09 E= -648.290148924681 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.290148924681 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.83D-04 MaxDP=9.19D-03 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.83D-04 CP: 1.00D+00 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13258D-09 Emax= 0.70107D-09 E= -648.291849626072 Delta-E= -0.001700701391 Rises=F Damp=F DIIS: error= 3.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291849626072 IErMin= 2 ErrMin= 3.21D-04 ErrMax= 3.21D-04 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 Coeff-Com: 0.152D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.152D-01 0.985D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=3.37D-03 DE=-1.70D-03 OVMax= 4.29D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.70D-05 CP: 1.00D+00 9.47D-01 QIter: Polarization charges converged after 34 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.96328D-10 Emax= 0.56849D-09 E= -648.291772067878 Delta-E= 0.000077558194 Rises=F Damp=F DIIS: error= 8.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291849626072 IErMin= 2 ErrMin= 3.21D-04 ErrMax= 8.37D-04 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 2.94D-05 IDIUse=3 WtCom= 2.57D-01 WtEn= 7.43D-01 Coeff-Com: -0.432D-02 0.692D+00 0.312D+00 Coeff-En: 0.000D+00 0.776D+00 0.224D+00 Coeff: -0.111D-02 0.755D+00 0.246D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.33D-05 MaxDP=2.35D-03 DE= 7.76D-05 OVMax= 3.06D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 9.60D-01 4.00D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14947D-09 Emax= 0.83888D-09 E= -648.291870543625 Delta-E= -0.000098475747 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291870543625 IErMin= 4 ErrMin= 7.41D-05 ErrMax= 7.41D-05 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 2.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-03 0.260D+00 0.558D-01 0.684D+00 Coeff: -0.211D-03 0.260D+00 0.558D-01 0.684D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=2.16D-04 DE=-9.85D-05 OVMax= 2.42D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 9.69D-01 3.29D-01 6.75D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12278D-09 Emax= 0.48493D-09 E= -648.291871890022 Delta-E= -0.000001346397 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291871890022 IErMin= 5 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-05 0.161D+00 0.321D-01 0.451D+00 0.356D+00 Coeff: -0.583D-05 0.161D+00 0.321D-01 0.451D+00 0.356D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=9.44D-05 DE=-1.35D-06 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.14D-07 CP: 1.00D+00 9.70D-01 3.31D-01 7.01D-01 4.26D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16095D-09 Emax= 0.59378D-09 E= -648.291872077221 Delta-E= -0.000000187199 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291872077221 IErMin= 6 ErrMin= 4.15D-06 ErrMax= 4.15D-06 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-05 0.683D-01 0.136D-01 0.194D+00 0.191D+00 0.533D+00 Coeff: -0.208D-05 0.683D-01 0.136D-01 0.194D+00 0.191D+00 0.533D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=2.44D-05 DE=-1.87D-07 OVMax= 3.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 9.70D-01 3.31D-01 7.02D-01 4.42D-01 CP: 6.63D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15631D-09 Emax= 0.60189D-09 E= -648.291872079637 Delta-E= -0.000000002416 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291872079637 IErMin= 7 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-05 0.189D-01 0.385D-02 0.552D-01 0.731D-01 0.424D+00 Coeff-Com: 0.425D+00 Coeff: -0.612D-05 0.189D-01 0.385D-02 0.552D-01 0.731D-01 0.424D+00 Coeff: 0.425D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=1.43D-05 DE=-2.42D-09 OVMax= 1.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 9.69D-01 3.31D-01 7.03D-01 4.40D-01 CP: 7.55D-01 5.08D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16025D-09 Emax= 0.84598D-09 E= -648.291872082204 Delta-E= -0.000000002567 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291872082204 IErMin= 8 ErrMin= 8.45D-07 ErrMax= 8.45D-07 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-05 0.527D-02 0.110D-02 0.160D-01 0.279D-01 0.221D+00 Coeff-Com: 0.282D+00 0.447D+00 Coeff: -0.566D-05 0.527D-02 0.110D-02 0.160D-01 0.279D-01 0.221D+00 Coeff: 0.282D+00 0.447D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=4.29D-06 DE=-2.57D-09 OVMax= 3.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.51D-08 CP: 1.00D+00 9.69D-01 3.31D-01 7.02D-01 4.46D-01 CP: 7.60D-01 5.23D-01 5.27D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18500D-09 Emax= 0.89696D-09 E= -648.291872082393 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291872082393 IErMin= 9 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 9.12D-12 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-05 0.145D-02 0.302D-03 0.455D-02 0.970D-02 0.878D-01 Coeff-Com: 0.120D+00 0.240D+00 0.536D+00 Coeff: -0.262D-05 0.145D-02 0.302D-03 0.455D-02 0.970D-02 0.878D-01 Coeff: 0.120D+00 0.240D+00 0.536D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=7.40D-07 DE=-1.88D-10 OVMax= 1.21D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 9.69D-01 3.31D-01 7.02D-01 4.46D-01 CP: 7.61D-01 5.27D-01 5.23D-01 6.00D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19653D-09 Emax= 0.91581D-09 E= -648.291872082455 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291872082455 IErMin=10 ErrMin= 6.34D-08 ErrMax= 6.34D-08 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 9.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-05 0.376D-03 0.764D-04 0.125D-02 0.330D-02 0.332D-01 Coeff-Com: 0.475D-01 0.109D+00 0.352D+00 0.453D+00 Coeff: -0.103D-05 0.376D-03 0.764D-04 0.125D-02 0.330D-02 0.332D-01 Coeff: 0.475D-01 0.109D+00 0.352D+00 0.453D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.97D-09 MaxDP=2.62D-07 DE=-6.29D-11 OVMax= 6.28D-07 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14843D-09 Emax= 0.70800D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291872082 A.U. after 10 cycles Convg = 0.7972D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417331605656D+02 PE=-3.072044980400D+03 EE= 1.003008007377D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272817 (a.u.) = -648.291872 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277310 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.41 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.14 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.63 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.76 0.108 -1.44 1.98 -1.14 10 O10 5.67 0.048 -0.41 1.03 -0.56 11 C11 3.23 -0.010 -0.01 0.77 -0.27 12 O12 14.38 0.159 -3.17 2.34 -1.53 13 C13 14.76 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.60 -0.034 -0.23 0.79 -0.59 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.18 -0.030 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.20 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291872082 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:33:54 2003, MaxMem= 12582912 cpu: 240.3 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:34:15 2003, MaxMem= 12582912 cpu: 21.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:34:15 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:34:45 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.37820129D-01-6.08208135D-02-7.28245595D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021402 -0.000013418 0.000002236 2 6 -0.000011083 -0.000003461 0.000010887 3 6 0.000021365 0.000001602 -0.000003689 4 6 -0.000008591 0.000020230 0.000049199 5 6 0.000000397 -0.000009792 -0.000020375 6 6 0.000010602 0.000001867 -0.000001644 7 6 -0.000028457 -0.000049211 0.000014677 8 8 -0.000030985 0.000002355 -0.000034497 9 8 0.000056219 0.000036921 0.000007057 10 8 0.000006675 0.000014212 -0.000033465 11 6 0.000073329 -0.000021808 0.000113993 12 8 -0.000069104 -0.000022211 -0.000071357 13 6 -0.000006300 0.000043074 0.000001208 14 1 0.000021439 0.000012037 0.000001336 15 1 -0.000005632 -0.000001794 0.000003329 16 1 -0.000008048 0.000008579 0.000002157 17 1 0.000005260 -0.000006777 0.000006477 18 1 -0.000002410 0.000020163 -0.000013384 19 1 -0.000000414 0.000001369 -0.000036352 20 1 -0.000007870 -0.000022326 0.000005568 21 1 0.000005011 -0.000011612 -0.000003363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113993 RMS 0.000028491 Leave Link 716 at Tue Nov 11 02:34:45 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102128 RMS 0.000026206 Search for a local minimum. Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 Trust test=-1.07D+00 RLast= 6.89D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.83722. Iteration 1 RMS(Cart)= 0.01143289 RMS(Int)= 0.00008506 Iteration 2 RMS(Cart)= 0.00011572 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65747 0.00000 0.00030 0.00000 0.00030 2.65778 R2 2.65191 0.00000 -0.00002 0.00000 -0.00002 2.65190 R3 2.07998 -0.00002 0.00003 0.00000 0.00003 2.08001 R4 2.64708 0.00001 -0.00010 0.00000 -0.00010 2.64699 R5 2.07883 0.00001 0.00011 0.00000 0.00011 2.07894 R6 2.67596 0.00000 0.00052 0.00000 0.00052 2.67648 R7 2.07564 0.00001 0.00008 0.00000 0.00008 2.07572 R8 2.68355 0.00003 -0.00003 0.00000 -0.00003 2.68352 R9 2.82653 0.00001 -0.00053 0.00000 -0.00053 2.82600 R10 2.65132 0.00000 0.00040 0.00000 0.00040 2.65172 R11 2.62664 0.00000 0.00028 0.00000 0.00028 2.62692 R12 2.07807 0.00001 0.00010 0.00000 0.00010 2.07817 R13 2.55681 0.00005 0.00130 0.00000 0.00130 2.55811 R14 2.31716 0.00007 -0.00015 0.00000 -0.00015 2.31701 R15 1.86033 0.00002 0.00007 0.00000 0.00007 1.86040 R16 2.61542 -0.00004 0.00199 0.00000 0.00199 2.61741 R17 2.29384 0.00008 -0.00037 0.00000 -0.00037 2.29347 R18 2.83897 -0.00001 -0.00028 0.00000 -0.00028 2.83869 R19 2.08566 0.00002 0.00028 0.00000 0.00028 2.08594 R20 2.09586 -0.00002 0.00010 0.00000 0.00010 2.09596 R21 2.09130 0.00001 -0.00006 0.00000 -0.00006 2.09123 A1 2.09435 0.00000 -0.00011 0.00000 -0.00011 2.09423 A2 2.10097 0.00001 0.00013 0.00000 0.00013 2.10110 A3 2.08787 -0.00001 -0.00002 0.00000 -0.00002 2.08785 A4 2.09012 -0.00001 -0.00005 0.00000 -0.00005 2.09007 A5 2.10054 0.00000 0.00004 0.00000 0.00004 2.10058 A6 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A7 2.11823 0.00001 0.00031 0.00000 0.00031 2.11854 A8 2.09544 -0.00001 -0.00019 0.00000 -0.00019 2.09525 A9 2.06952 -0.00001 -0.00012 0.00000 -0.00012 2.06939 A10 2.05764 -0.00001 -0.00040 0.00000 -0.00040 2.05724 A11 2.10076 -0.00005 -0.00045 0.00000 -0.00044 2.10031 A12 2.12451 0.00006 0.00072 0.00000 0.00072 2.12523 A13 2.10979 0.00000 0.00017 0.00000 0.00017 2.10995 A14 2.12512 0.00003 0.00198 0.00000 0.00198 2.12710 A15 2.04631 -0.00003 -0.00214 0.00000 -0.00214 2.04416 A16 2.09622 0.00000 0.00007 0.00000 0.00007 2.09629 A17 2.11665 0.00000 0.00022 0.00000 0.00022 2.11687 A18 2.07031 0.00000 -0.00029 0.00000 -0.00029 2.07002 A19 1.95980 -0.00004 -0.00002 0.00000 -0.00002 1.95978 A20 2.19334 0.00004 0.00049 0.00000 0.00049 2.19383 A21 2.13004 0.00000 -0.00047 0.00000 -0.00047 2.12957 A22 1.86525 0.00002 -0.00031 0.00000 -0.00031 1.86493 A23 2.07127 -0.00010 0.00062 0.00000 0.00062 2.07189 A24 2.13824 -0.00009 0.00015 0.00000 0.00015 2.13839 A25 1.92436 0.00006 -0.00053 0.00000 -0.00053 1.92383 A26 2.22055 0.00003 0.00037 0.00000 0.00037 2.22091 A27 1.91918 -0.00003 -0.00049 0.00000 -0.00049 1.91869 A28 1.88801 0.00000 0.00025 0.00000 0.00025 1.88826 A29 1.93648 0.00000 0.00030 0.00000 0.00030 1.93678 A30 1.90945 0.00002 -0.00087 0.00000 -0.00087 1.90858 A31 1.93275 0.00001 0.00021 0.00000 0.00021 1.93296 A32 1.87680 0.00000 0.00061 0.00000 0.00061 1.87740 D1 -0.00593 0.00000 -0.00150 0.00000 -0.00150 -0.00743 D2 3.14025 0.00000 -0.00120 0.00000 -0.00120 3.13905 D3 3.13633 0.00001 -0.00136 0.00000 -0.00136 3.13497 D4 -0.00068 0.00000 -0.00106 0.00000 -0.00106 -0.00173 D5 -0.00072 0.00000 0.00074 0.00000 0.00074 0.00002 D6 3.13609 0.00001 0.00143 0.00000 0.00143 3.13752 D7 3.14021 -0.00001 0.00060 0.00000 0.00060 3.14081 D8 -0.00616 0.00000 0.00129 0.00000 0.00129 -0.00487 D9 0.00935 0.00000 0.00010 0.00000 0.00010 0.00945 D10 -3.13351 -0.00001 0.00127 0.00000 0.00127 -3.13224 D11 -3.13682 0.00000 -0.00020 0.00000 -0.00020 -3.13702 D12 0.00352 0.00000 0.00096 0.00000 0.00096 0.00448 D13 -0.00591 0.00001 0.00201 0.00000 0.00201 -0.00390 D14 -3.12245 -0.00002 0.00702 0.00000 0.00702 -3.11543 D15 3.13693 0.00001 0.00086 0.00000 0.00086 3.13779 D16 0.02038 -0.00001 0.00587 0.00000 0.00587 0.02625 D17 -0.00086 0.00000 -0.00278 0.00000 -0.00278 -0.00363 D18 -3.07307 -0.00002 -0.00284 0.00000 -0.00284 -3.07591 D19 3.11533 0.00002 -0.00788 0.00000 -0.00788 3.10745 D20 0.04311 0.00000 -0.00794 0.00000 -0.00794 0.03517 D21 0.10883 -0.00003 -0.02040 0.00000 -0.02040 0.08843 D22 -3.03349 0.00000 -0.02317 0.00000 -0.02317 -3.05666 D23 -3.00674 -0.00005 -0.01517 0.00000 -0.01517 -3.02191 D24 0.13413 -0.00002 -0.01794 0.00000 -0.01794 0.11618 D25 0.00413 0.00000 0.00144 0.00000 0.00144 0.00558 D26 -3.13281 -0.00001 0.00077 0.00000 0.00077 -3.13204 D27 3.07938 0.00002 0.00166 0.00000 0.00166 3.08104 D28 -0.05756 0.00002 0.00098 0.00000 0.00098 -0.05658 D29 -1.36502 0.00000 0.02410 0.00000 0.02410 -1.34092 D30 1.84354 -0.00002 0.02396 0.00000 0.02396 1.86750 D31 -3.12609 0.00002 -0.00339 0.00000 -0.00339 -3.12948 D32 0.01620 -0.00001 -0.00074 0.00000 -0.00074 0.01546 D33 -0.13124 0.00001 -0.00583 0.00000 -0.00583 -0.13707 D34 3.01930 0.00000 -0.00443 0.00000 -0.00443 3.01487 D35 2.90036 0.00002 -0.00765 0.00000 -0.00765 2.89271 D36 -1.29850 0.00002 -0.00884 0.00000 -0.00884 -1.30734 D37 0.75618 0.00002 -0.00779 0.00000 -0.00779 0.74840 D38 -0.23176 0.00000 -0.00616 0.00000 -0.00616 -0.23792 D39 1.85256 0.00001 -0.00735 0.00000 -0.00735 1.84521 D40 -2.37594 0.00001 -0.00630 0.00000 -0.00630 -2.38223 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.054475 0.001800 NO RMS Displacement 0.011418 0.001200 NO Predicted change in Energy=-1.204843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:34:46 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942956 -2.319291 0.105071 2 6 0 -2.797127 -1.258213 -0.245021 3 6 0 -2.301783 0.051634 -0.276106 4 6 0 -0.947914 0.335600 0.027870 5 6 0 -0.102532 -0.752261 0.372045 6 6 0 -0.597703 -2.064583 0.412858 7 6 0 -0.451834 1.746353 0.020080 8 8 0 -1.447277 2.639445 -0.189610 9 8 0 0.711671 2.096509 0.184359 10 8 0 1.218700 -0.561111 0.759608 11 6 0 2.164557 -0.285927 -0.214075 12 8 0 1.914956 -0.341798 -1.400469 13 6 0 3.480599 0.058700 0.422940 14 1 0 -2.322777 -3.351824 0.138874 15 1 0 -3.852154 -1.451360 -0.489746 16 1 0 -2.966760 0.885028 -0.540299 17 1 0 0.087911 -2.877522 0.692941 18 1 0 -1.033678 3.532834 -0.190563 19 1 0 4.284452 0.026310 -0.332850 20 1 0 3.406591 1.084954 0.837073 21 1 0 3.704906 -0.625291 1.263464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406435 0.000000 3 C 2.428032 1.400725 0.000000 4 C 2.836286 2.456481 1.416333 0.000000 5 C 2.431876 2.810267 2.429620 1.420059 0.000000 6 C 1.403322 2.433208 2.803022 2.455960 1.403229 7 C 4.331297 3.820745 2.526284 1.495453 2.547344 8 O 4.992154 4.125155 2.726615 2.367354 3.691540 9 O 5.152923 4.873416 3.670755 2.424770 2.968777 10 O 3.676368 4.197868 3.720479 2.456368 1.390107 11 C 4.594354 5.056145 4.479508 3.183129 2.387613 12 O 4.589185 4.937469 4.381766 3.270328 2.716715 13 C 5.930500 6.449052 5.824488 4.454714 3.674109 14 H 1.100695 2.180731 3.428728 3.936961 3.426600 15 H 2.179943 1.100127 2.169858 3.449024 3.910382 16 H 3.425250 2.170126 1.098425 2.168047 3.422994 17 H 2.186695 3.438804 3.902518 3.440844 2.157772 18 H 5.929718 5.105570 3.705962 3.205834 4.421040 19 H 6.668901 7.197671 6.586529 5.253897 4.510951 20 H 6.382974 6.719186 5.906983 4.491998 3.988176 21 H 6.009148 6.704666 6.237694 4.909046 3.912459 6 7 8 9 10 6 C 0.000000 7 C 3.833900 0.000000 8 O 4.817948 1.353695 0.000000 9 O 4.368221 1.226107 2.257363 0.000000 10 O 2.383272 2.943123 4.272237 2.766032 0.000000 11 C 3.344659 3.321219 4.647983 2.818799 1.385075 12 O 3.545363 3.461218 4.653880 3.147208 2.280089 13 C 4.597932 4.298197 5.596376 3.446237 2.369325 14 H 2.169778 5.431938 6.063803 6.236527 4.551423 15 H 3.432519 4.695473 4.754808 5.819818 5.297829 16 H 3.901428 2.716756 2.347295 3.940008 4.615101 17 H 1.099720 4.703646 5.794189 5.038722 2.578544 18 H 5.646704 1.890616 0.984484 2.291253 4.768272 19 H 5.363148 5.051288 6.300930 4.161490 3.307169 20 H 5.112134 3.999045 5.199092 2.951588 2.739050 21 H 4.616010 4.944612 6.270161 4.187137 2.537560 11 12 13 14 15 11 C 0.000000 12 O 1.213653 0.000000 13 C 1.502172 2.436485 0.000000 14 H 5.446142 5.421090 6.737325 0.000000 15 H 6.134741 5.943072 7.542052 2.519111 0.000000 16 H 5.273327 5.106481 6.571080 4.338998 2.499037 17 H 3.442601 3.761696 4.494957 2.518605 4.353941 18 H 4.981184 5.017080 5.729283 7.012048 5.733716 19 H 2.146056 2.624848 1.103834 7.435711 8.271184 20 H 2.127645 3.044206 1.109135 7.279982 7.802738 21 H 2.161241 3.221929 1.106633 6.710563 7.801622 16 17 18 19 20 16 H 0.000000 17 H 5.000868 0.000000 18 H 3.296968 6.567435 0.000000 19 H 7.304828 5.205329 6.371693 0.000000 20 H 6.523552 5.170651 5.173407 1.805571 0.000000 21 H 7.074303 4.298919 6.469805 1.818976 1.787663 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336981 -1.930908 -0.052559 2 6 0 2.985223 -0.711569 0.213998 3 6 0 2.254036 0.483021 0.195249 4 6 0 0.864089 0.492834 -0.076695 5 6 0 0.229639 -0.750811 -0.336283 6 6 0 0.960890 -1.948408 -0.327112 7 6 0 0.112711 1.784961 -0.123799 8 8 0 0.927825 2.857872 0.006368 9 8 0 -1.099379 1.902946 -0.266124 10 8 0 -1.112851 -0.830683 -0.688049 11 6 0 -2.070070 -0.681767 0.301895 12 8 0 -1.786247 -0.623435 1.480451 13 6 0 -3.442168 -0.624153 -0.306832 14 1 0 2.902686 -2.875087 -0.046700 15 1 0 4.063277 -0.691171 0.432318 16 1 0 2.757122 1.439012 0.394053 17 1 0 0.433326 -2.889064 -0.542116 18 1 0 0.354249 3.657429 -0.024064 19 1 0 -4.207479 -0.762819 0.476442 20 1 0 -3.571704 0.373020 -0.774855 21 1 0 -3.554246 -1.384102 -1.103421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1203843 0.7421680 0.4920890 Leave Link 202 at Tue Nov 11 02:34:46 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1871231355 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2097 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7819 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.555 Ang**2 GePol: Cavity volume = 203.826 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 454 Leave Link 301 at Tue Nov 11 02:34:48 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70859532810 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:35:48 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:35:48 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585908790918 Leave Link 401 at Tue Nov 11 02:35:52 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16069D-09 Emax= 0.67075D-09 E= -648.290673247376 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.290673247376 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 8.87D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.37D-04 MaxDP=7.68D-03 OVMax= 9.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.37D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18507D-09 Emax= 0.78975D-09 E= -648.291866823142 Delta-E= -0.001193575766 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291866823142 IErMin= 2 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 8.87D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.127D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.127D-01 0.987D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.42D-05 MaxDP=2.58D-03 DE=-1.19D-03 OVMax= 3.27D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.28D-05 CP: 1.00D+00 9.48D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14934D-09 Emax= 0.83207D-09 E= -648.291820802623 Delta-E= 0.000046020519 Rises=F Damp=F DIIS: error= 6.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291866823142 IErMin= 2 ErrMin= 2.44D-04 ErrMax= 6.56D-04 EMaxC= 1.00D-01 BMatC= 7.70D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: -0.420D-02 0.686D+00 0.319D+00 Coeff-En: 0.000D+00 0.770D+00 0.230D+00 Coeff: -0.118D-02 0.746D+00 0.255D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=1.89D-03 DE= 4.60D-05 OVMax= 2.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 9.61D-01 3.91D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10860D-09 Emax= 0.59246D-09 E= -648.291880468047 Delta-E= -0.000059665424 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291880468047 IErMin= 4 ErrMin= 6.05D-05 ErrMax= 6.05D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.262D+00 0.817D-01 0.657D+00 Coeff: -0.246D-03 0.262D+00 0.817D-01 0.657D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=1.87D-04 DE=-5.97D-05 OVMax= 2.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 9.70D-01 3.39D-01 6.40D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18286D-09 Emax= 0.77293D-09 E= -648.291881188630 Delta-E= -0.000000720583 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291881188630 IErMin= 5 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-05 0.164D+00 0.493D-01 0.442D+00 0.345D+00 Coeff: -0.520D-05 0.164D+00 0.493D-01 0.442D+00 0.345D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=9.18D-05 DE=-7.21D-07 OVMax= 8.53D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.88D-07 CP: 1.00D+00 9.70D-01 3.40D-01 6.71D-01 4.12D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.24331D-09 Emax= 0.97661D-09 E= -648.291881354197 Delta-E= -0.000000165567 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291881354197 IErMin= 6 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-05 0.656D-01 0.198D-01 0.180D+00 0.173D+00 0.561D+00 Coeff: -0.309D-05 0.656D-01 0.198D-01 0.180D+00 0.173D+00 0.561D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=1.98D-05 DE=-1.66D-07 OVMax= 3.03D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.00D+00 9.70D-01 3.41D-01 6.73D-01 4.23D-01 CP: 6.82D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11276D-09 Emax= 0.87773D-09 E= -648.291881355413 Delta-E= -0.000000001216 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291881355413 IErMin= 6 ErrMin= 3.15D-06 ErrMax= 3.44D-06 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 3.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-05 0.192D-01 0.587D-02 0.542D-01 0.674D-01 0.441D+00 Coeff-Com: 0.412D+00 Coeff: -0.687D-05 0.192D-01 0.587D-02 0.542D-01 0.674D-01 0.441D+00 Coeff: 0.412D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=1.29D-05 DE=-1.22D-09 OVMax= 1.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 9.70D-01 3.41D-01 6.73D-01 4.19D-01 CP: 7.74D-01 5.01D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11519D-09 Emax= 0.91878D-09 E= -648.291881357198 Delta-E= -0.000000001785 Rises=F Damp=F DIIS: error= 7.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291881357198 IErMin= 8 ErrMin= 7.84D-07 ErrMax= 7.84D-07 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-05 0.518D-02 0.161D-02 0.153D-01 0.245D-01 0.228D+00 Coeff-Com: 0.278D+00 0.447D+00 Coeff: -0.554D-05 0.518D-02 0.161D-02 0.153D-01 0.245D-01 0.228D+00 Coeff: 0.278D+00 0.447D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=3.65D-06 DE=-1.78D-09 OVMax= 2.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 9.70D-01 3.41D-01 6.72D-01 4.26D-01 CP: 7.79D-01 5.14D-01 5.29D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14719D-09 Emax= 0.76426D-09 E= -648.291881357387 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291881357387 IErMin= 9 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-05 0.130D-02 0.398D-03 0.400D-02 0.773D-02 0.839D-01 Coeff-Com: 0.112D+00 0.225D+00 0.566D+00 Coeff: -0.241D-05 0.130D-02 0.398D-03 0.400D-02 0.773D-02 0.839D-01 Coeff: 0.112D+00 0.225D+00 0.566D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=5.00D-07 DE=-1.89D-10 OVMax= 9.89D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 9.70D-01 3.41D-01 6.72D-01 4.26D-01 CP: 7.79D-01 5.21D-01 5.27D-01 6.43D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18750D-09 Emax= 0.75436D-09 E= -648.291881357389 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291881357389 IErMin=10 ErrMin= 5.32D-08 ErrMax= 5.32D-08 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 5.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-05 0.366D-03 0.107D-03 0.120D-02 0.279D-02 0.338D-01 Coeff-Com: 0.471D-01 0.107D+00 0.378D+00 0.430D+00 Coeff: -0.104D-05 0.366D-03 0.107D-03 0.120D-02 0.279D-02 0.338D-01 Coeff: 0.471D-01 0.107D+00 0.378D+00 0.430D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=2.72D-07 DE=-1.71D-12 OVMax= 5.66D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13669D-09 Emax= 0.54205D-09 Error on total polarization charges = 0.01982 SCF Done: E(RB-VWN5+P8) = -648.291881357 A.U. after 10 cycles Convg = 0.6503D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417296491442D+02 PE=-3.072394336768D+03 EE= 1.003185683131D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272892 (a.u.) = -648.291881 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277352 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.92 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.71 0.005 -0.03 0.65 -0.25 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.70 0.003 -0.11 1.60 -0.88 7 C7 6.61 -0.023 0.01 1.21 -0.72 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.12 0.112 -1.48 1.97 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.04 0.156 -3.13 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.28 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.92 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.31 0.036 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291881357 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:39:48 2003, MaxMem= 12582912 cpu: 235.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:40:11 2003, MaxMem= 12582912 cpu: 22.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:40:11 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:40:40 2003, MaxMem= 12582912 cpu: 29.2 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.33215822D-01-6.80098879D-02-7.16151117D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021829 0.000068081 0.000003244 2 6 0.000024345 -0.000063831 0.000024545 3 6 0.000103216 0.000018446 -0.000022351 4 6 -0.000241839 -0.000041082 0.000020129 5 6 0.000334002 -0.000201128 0.000190094 6 6 -0.000040248 0.000077387 -0.000099954 7 6 -0.000408000 0.000297033 0.000053654 8 8 0.000316752 -0.000228994 0.000014859 9 8 0.000132976 0.000050524 -0.000077980 10 8 -0.000000625 0.000217142 -0.000413528 11 6 -0.000255696 -0.000140257 0.000436867 12 8 -0.000038606 -0.000021817 -0.000071461 13 6 0.000151391 0.000015759 -0.000123165 14 1 0.000008596 0.000011890 -0.000020220 15 1 0.000027961 0.000005665 0.000032253 16 1 0.000022424 -0.000020877 0.000021745 17 1 -0.000020537 0.000027722 -0.000021277 18 1 -0.000018369 -0.000039046 -0.000015056 19 1 -0.000025050 -0.000014078 0.000042408 20 1 -0.000061607 -0.000034565 0.000029480 21 1 0.000010743 0.000016026 -0.000004286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436867 RMS 0.000142598 Leave Link 716 at Tue Nov 11 02:40:40 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000425737 RMS 0.000079007 Search for a local minimum. Step number 11 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 11 Eigenvalues --- 0.00160 0.00682 0.01247 0.01764 0.01944 Eigenvalues --- 0.02085 0.02112 0.02131 0.02139 0.02156 Eigenvalues --- 0.02159 0.02166 0.02289 0.03966 0.05459 Eigenvalues --- 0.07283 0.07353 0.07578 0.14396 0.15871 Eigenvalues --- 0.15994 0.15996 0.16001 0.16027 0.16121 Eigenvalues --- 0.16525 0.19858 0.21998 0.22381 0.24158 Eigenvalues --- 0.24560 0.24918 0.25111 0.25823 0.27496 Eigenvalues --- 0.31700 0.33042 0.33499 0.34046 0.34298 Eigenvalues --- 0.34571 0.34935 0.34960 0.35008 0.35898 Eigenvalues --- 0.38016 0.40849 0.41632 0.44018 0.45531 Eigenvalues --- 0.46306 0.47908 0.49134 0.51461 0.52794 Eigenvalues --- 0.92532 0.958801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15347195D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.00975062 RMS(Int)= 0.00005978 Iteration 2 RMS(Cart)= 0.00008584 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65778 -0.00011 0.00000 -0.00025 -0.00025 2.65753 R2 2.65190 -0.00004 0.00000 0.00004 0.00004 2.65193 R3 2.08001 -0.00001 0.00000 -0.00001 -0.00001 2.08000 R4 2.64699 -0.00003 0.00000 0.00008 0.00008 2.64706 R5 2.07894 -0.00003 0.00000 -0.00006 -0.00006 2.07888 R6 2.67648 -0.00012 0.00000 -0.00043 -0.00043 2.67605 R7 2.07572 -0.00003 0.00000 -0.00003 -0.00003 2.07569 R8 2.68352 0.00011 0.00000 0.00006 0.00006 2.68358 R9 2.82600 0.00008 0.00000 0.00040 0.00040 2.82640 R10 2.65172 -0.00008 0.00000 -0.00030 -0.00030 2.65142 R11 2.62692 -0.00022 0.00000 -0.00026 -0.00026 2.62666 R12 2.07817 -0.00004 0.00000 -0.00007 -0.00007 2.07810 R13 2.55811 -0.00040 0.00000 -0.00092 -0.00092 2.55720 R14 2.31701 0.00013 0.00000 0.00016 0.00016 2.31716 R15 1.86040 -0.00004 0.00000 -0.00006 -0.00006 1.86035 R16 2.61741 -0.00043 0.00000 -0.00161 -0.00161 2.61580 R17 2.29347 0.00008 0.00000 0.00026 0.00026 2.29373 R18 2.83869 0.00005 0.00000 0.00026 0.00026 2.83895 R19 2.08594 -0.00005 0.00000 -0.00020 -0.00020 2.08575 R20 2.09596 -0.00001 0.00000 -0.00006 -0.00006 2.09590 R21 2.09123 -0.00001 0.00000 0.00007 0.00007 2.09130 A1 2.09423 0.00001 0.00000 0.00011 0.00011 2.09434 A2 2.10110 -0.00001 0.00000 -0.00014 -0.00014 2.10096 A3 2.08785 0.00000 0.00000 0.00002 0.00002 2.08788 A4 2.09007 -0.00001 0.00000 0.00000 0.00000 2.09007 A5 2.10058 0.00000 0.00000 -0.00002 -0.00002 2.10056 A6 2.09252 0.00001 0.00000 0.00003 0.00003 2.09255 A7 2.11854 0.00002 0.00000 -0.00022 -0.00022 2.11832 A8 2.09525 0.00000 0.00000 0.00016 0.00016 2.09542 A9 2.06939 -0.00002 0.00000 0.00006 0.00006 2.06945 A10 2.05724 0.00001 0.00000 0.00035 0.00034 2.05758 A11 2.10031 -0.00006 0.00000 0.00013 0.00013 2.10044 A12 2.12523 0.00004 0.00000 -0.00035 -0.00036 2.12487 A13 2.10995 -0.00008 0.00000 -0.00020 -0.00020 2.10976 A14 2.12710 0.00001 0.00000 -0.00158 -0.00158 2.12552 A15 2.04416 0.00007 0.00000 0.00179 0.00179 2.04595 A16 2.09629 0.00004 0.00000 -0.00003 -0.00003 2.09626 A17 2.11687 -0.00002 0.00000 -0.00023 -0.00023 2.11663 A18 2.07002 -0.00002 0.00000 0.00026 0.00026 2.07028 A19 1.95978 -0.00002 0.00000 -0.00025 -0.00025 1.95953 A20 2.19383 0.00003 0.00000 -0.00021 -0.00022 2.19361 A21 2.12957 -0.00001 0.00000 0.00048 0.00047 2.13005 A22 1.86493 0.00000 0.00000 0.00041 0.00041 1.86535 A23 2.07189 0.00006 0.00000 -0.00078 -0.00078 2.07111 A24 2.13839 -0.00006 0.00000 -0.00031 -0.00031 2.13807 A25 1.92383 0.00007 0.00000 0.00040 0.00040 1.92423 A26 2.22091 -0.00001 0.00000 -0.00007 -0.00007 2.22084 A27 1.91869 0.00004 0.00000 0.00042 0.00042 1.91911 A28 1.88826 -0.00008 0.00000 -0.00011 -0.00011 1.88815 A29 1.93678 0.00002 0.00000 -0.00038 -0.00038 1.93640 A30 1.90858 0.00005 0.00000 0.00091 0.00091 1.90949 A31 1.93296 -0.00002 0.00000 -0.00025 -0.00025 1.93271 A32 1.87740 -0.00001 0.00000 -0.00059 -0.00059 1.87681 D1 -0.00743 0.00002 0.00000 0.00126 0.00126 -0.00617 D2 3.13905 0.00001 0.00000 0.00079 0.00079 3.13985 D3 3.13497 0.00003 0.00000 0.00120 0.00120 3.13617 D4 -0.00173 0.00001 0.00000 0.00073 0.00073 -0.00100 D5 0.00002 0.00000 0.00000 -0.00068 -0.00068 -0.00066 D6 3.13752 0.00000 0.00000 -0.00110 -0.00110 3.13642 D7 3.14081 -0.00001 0.00000 -0.00062 -0.00062 3.14019 D8 -0.00487 0.00000 0.00000 -0.00104 -0.00104 -0.00592 D9 0.00945 -0.00002 0.00000 -0.00002 -0.00002 0.00942 D10 -3.13224 -0.00002 0.00000 -0.00111 -0.00111 -3.13335 D11 -3.13702 0.00000 0.00000 0.00044 0.00044 -3.13657 D12 0.00448 -0.00001 0.00000 -0.00064 -0.00064 0.00384 D13 -0.00390 -0.00001 0.00000 -0.00175 -0.00175 -0.00565 D14 -3.11543 -0.00004 0.00000 -0.00626 -0.00626 -3.12169 D15 3.13779 0.00000 0.00000 -0.00068 -0.00068 3.13710 D16 0.02625 -0.00004 0.00000 -0.00519 -0.00519 0.02106 D17 -0.00363 0.00003 0.00000 0.00234 0.00234 -0.00129 D18 -3.07591 0.00000 0.00000 0.00206 0.00206 -3.07385 D19 3.10745 0.00006 0.00000 0.00692 0.00692 3.11437 D20 0.03517 0.00003 0.00000 0.00664 0.00664 0.04181 D21 0.08843 -0.00003 0.00000 0.01716 0.01716 0.10559 D22 -3.05666 0.00008 0.00000 0.01963 0.01963 -3.03703 D23 -3.02191 -0.00007 0.00000 0.01247 0.01247 -3.00944 D24 0.11618 0.00005 0.00000 0.01494 0.01494 0.13112 D25 0.00558 -0.00002 0.00000 -0.00116 -0.00116 0.00441 D26 -3.13204 -0.00003 0.00000 -0.00075 -0.00075 -3.13278 D27 3.08104 0.00000 0.00000 -0.00102 -0.00102 3.08001 D28 -0.05658 0.00000 0.00000 -0.00061 -0.00060 -0.05718 D29 -1.34092 -0.00008 0.00000 -0.02075 -0.02075 -1.36167 D30 1.86750 -0.00010 0.00000 -0.02096 -0.02096 1.84655 D31 -3.12948 0.00007 0.00000 0.00344 0.00344 -3.12604 D32 0.01546 -0.00004 0.00000 0.00108 0.00108 0.01654 D33 -0.13707 0.00001 0.00000 0.00569 0.00569 -0.13138 D34 3.01487 0.00000 0.00000 0.00463 0.00463 3.01950 D35 2.89271 0.00001 0.00000 0.00715 0.00715 2.89986 D36 -1.30734 0.00004 0.00000 0.00844 0.00844 -1.29891 D37 0.74840 -0.00001 0.00000 0.00744 0.00744 0.75583 D38 -0.23792 0.00000 0.00000 0.00603 0.00603 -0.23189 D39 1.84521 0.00004 0.00000 0.00731 0.00731 1.85253 D40 -2.38223 -0.00001 0.00000 0.00632 0.00632 -2.37592 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.045813 0.001800 NO RMS Displacement 0.009766 0.001200 NO Predicted change in Energy=-5.400477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:40:41 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938660 -2.317819 0.101084 2 6 0 -2.795716 -1.258293 -0.246126 3 6 0 -2.303894 0.052992 -0.274164 4 6 0 -0.950873 0.339515 0.030118 5 6 0 -0.102841 -0.746558 0.373554 6 6 0 -0.594335 -2.060205 0.410590 7 6 0 -0.456145 1.750938 0.017938 8 8 0 -1.455314 2.643002 -0.174575 9 8 0 0.709910 2.101424 0.162918 10 8 0 1.216811 -0.550141 0.763365 11 6 0 2.165971 -0.294217 -0.211143 12 8 0 1.918670 -0.366042 -1.397300 13 6 0 3.482196 0.054203 0.423748 14 1 0 -2.315541 -3.351529 0.131343 15 1 0 -3.850150 -1.453757 -0.491418 16 1 0 -2.970795 0.885220 -0.537110 17 1 0 0.092984 -2.872073 0.689458 18 1 0 -1.042748 3.536795 -0.183123 19 1 0 4.286773 0.013904 -0.330741 20 1 0 3.408893 1.083746 0.829676 21 1 0 3.704654 -0.622921 1.270350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406305 0.000000 3 C 2.427952 1.400766 0.000000 4 C 2.835874 2.456164 1.416103 0.000000 5 C 2.431734 2.810239 2.429703 1.420092 0.000000 6 C 1.403342 2.433190 2.803049 2.455714 1.403070 7 C 4.331229 3.820837 2.526366 1.495668 2.547307 8 O 4.991929 4.125760 2.727298 2.366942 3.690358 9 O 5.152519 4.872825 3.670168 2.424905 2.969164 10 O 3.676996 4.197728 3.719624 2.455198 1.389970 11 C 4.586987 5.054602 4.483773 3.189756 2.386209 12 O 4.575324 4.934242 4.389428 3.281708 2.714263 13 C 5.925899 6.448531 5.828030 4.459647 3.673722 14 H 1.100687 2.180524 3.428606 3.936543 3.426453 15 H 2.179784 1.100094 2.169885 3.448714 3.910323 16 H 3.425209 2.170248 1.098408 2.167862 3.423035 17 H 2.186540 3.438631 3.902512 3.440736 2.157766 18 H 5.929581 5.105852 3.706164 3.205700 4.420455 19 H 6.661788 7.196338 6.591026 5.260150 4.510327 20 H 6.379484 6.718606 5.909049 4.494523 3.986269 21 H 6.007233 6.705087 6.240596 4.913083 3.913636 6 7 8 9 10 6 C 0.000000 7 C 3.833808 0.000000 8 O 4.817038 1.353210 0.000000 9 O 4.368244 1.226190 2.257300 0.000000 10 O 2.384323 2.940988 4.268038 2.765553 0.000000 11 C 3.335350 3.333261 4.662864 2.828274 1.384221 12 O 3.529001 3.481989 4.683286 3.159710 2.279248 13 C 4.592276 4.307450 5.607038 3.456113 2.369080 14 H 2.169804 5.431887 6.063661 6.236109 4.552444 15 H 3.432453 4.695614 4.755950 5.819074 5.297651 16 H 3.901439 2.716802 2.349024 3.939135 4.613843 17 H 1.099684 4.703691 5.793084 5.039198 2.580662 18 H 5.646235 1.890453 0.984453 2.291690 4.764923 19 H 5.355064 5.063016 6.317286 4.170778 3.307548 20 H 5.107435 4.005319 5.205796 2.960531 2.734813 21 H 4.613705 4.951362 6.275295 4.197255 2.540018 11 12 13 14 15 11 C 0.000000 12 O 1.213789 0.000000 13 C 1.502309 2.436685 0.000000 14 H 5.435845 5.401706 6.730399 0.000000 15 H 6.133254 5.939952 7.541537 2.518808 0.000000 16 H 5.280502 5.119810 6.576849 4.338921 2.499233 17 H 3.428367 3.737363 4.485582 2.518405 4.353665 18 H 4.997331 5.047411 5.742113 7.011982 5.734296 19 H 2.146402 2.624846 1.103730 7.424972 8.269786 20 H 2.127661 3.046649 1.109103 7.275197 7.802430 21 H 2.161114 3.220571 1.106670 6.707115 7.801870 16 17 18 19 20 16 H 0.000000 17 H 5.000846 0.000000 18 H 3.297502 6.566952 0.000000 19 H 7.312597 5.192064 6.390332 0.000000 20 H 6.527476 5.163663 5.182694 1.806046 0.000000 21 H 7.078349 4.294214 6.477163 1.818764 1.787282 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318174 -1.946856 -0.052883 2 6 0 2.978158 -0.734101 0.214213 3 6 0 2.258743 0.467658 0.195193 4 6 0 0.869357 0.490868 -0.077600 5 6 0 0.223124 -0.746152 -0.339945 6 6 0 0.942427 -1.950771 -0.329783 7 6 0 0.128646 1.789637 -0.117189 8 8 0 0.954875 2.855028 -0.001147 9 8 0 -1.084621 1.917641 -0.240231 10 8 0 -1.119245 -0.810065 -0.694876 11 6 0 -2.075436 -0.676345 0.297033 12 8 0 -1.790967 -0.639291 1.476435 13 6 0 -3.447702 -0.603411 -0.310007 14 1 0 2.874457 -2.896598 -0.045671 15 1 0 4.056109 -0.724413 0.433608 16 1 0 2.770721 1.418596 0.395437 17 1 0 0.406320 -2.886209 -0.546228 18 1 0 0.388216 3.659769 -0.022097 19 1 0 -4.213559 -0.746601 0.471772 20 1 0 -3.570982 0.399454 -0.767362 21 1 0 -3.564567 -1.353660 -1.115109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1179068 0.7425099 0.4915588 Leave Link 202 at Tue Nov 11 02:40:41 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0218051590 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2069 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7695 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.736 Ang**2 GePol: Cavity volume = 203.859 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 422 Leave Link 301 at Tue Nov 11 02:40:43 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70895137873 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:41:43 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:41:44 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.584713426654 Leave Link 401 at Tue Nov 11 02:41:47 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 47 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12917D-09 Emax= 0.74856D-09 E= -648.290964687919 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.290964687919 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 6.78D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.06D-04 MaxDP=6.47D-03 OVMax= 8.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 1.00D+00 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18229D-09 Emax= 0.95077D-09 E= -648.291859852825 Delta-E= -0.000895164905 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291859852825 IErMin= 2 ErrMin= 2.46D-04 ErrMax= 2.46D-04 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 6.78D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: 0.169D-01 0.983D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.169D-01 0.983D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.24D-05 MaxDP=2.63D-03 DE=-8.95D-04 OVMax= 3.32D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.11D-05 CP: 1.00D+00 9.45D-01 QIter: Polarization charges converged after 32 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16206D-09 Emax= 0.84515D-09 E= -648.291813950840 Delta-E= 0.000045901985 Rises=F Damp=F DIIS: error= 6.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291859852825 IErMin= 2 ErrMin= 2.46D-04 ErrMax= 6.53D-04 EMaxC= 1.00D-01 BMatC= 7.41D-05 BMatP= 1.63D-05 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: -0.417D-02 0.697D+00 0.307D+00 Coeff-En: 0.000D+00 0.781D+00 0.219D+00 Coeff: -0.117D-02 0.757D+00 0.244D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=1.81D-03 DE= 4.59D-05 OVMax= 2.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 9.60D-01 4.00D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19718D-09 Emax= 0.93079D-09 E= -648.291871395941 Delta-E= -0.000057445102 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291871395941 IErMin= 4 ErrMin= 5.26D-05 ErrMax= 5.26D-05 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.263D+00 0.490D-01 0.688D+00 Coeff: -0.264D-03 0.263D+00 0.490D-01 0.688D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=1.63D-04 DE=-5.74D-05 OVMax= 2.03D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.64D-06 CP: 1.00D+00 9.69D-01 3.24D-01 6.74D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10130D-09 Emax= 0.39378D-09 E= -648.291872194284 Delta-E= -0.000000798343 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291872194284 IErMin= 5 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-04 0.161D+00 0.270D-01 0.457D+00 0.355D+00 Coeff: -0.193D-04 0.161D+00 0.270D-01 0.457D+00 0.355D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=6.93D-05 DE=-7.98D-07 OVMax= 7.78D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 1.00D+00 9.69D-01 3.26D-01 7.05D-01 4.26D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12902D-09 Emax= 0.55465D-09 E= -648.291872309642 Delta-E= -0.000000115358 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291872309642 IErMin= 6 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-05 0.711D-01 0.118D-01 0.204D+00 0.192D+00 0.521D+00 Coeff: -0.622D-05 0.711D-01 0.118D-01 0.204D+00 0.192D+00 0.521D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=1.85D-05 DE=-1.15D-07 OVMax= 2.92D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.35D-07 CP: 1.00D+00 9.69D-01 3.26D-01 7.06D-01 4.37D-01 CP: 6.46D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22409D-09 Emax= 0.86575D-09 E= -648.291872311255 Delta-E= -0.000000001614 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291872311255 IErMin= 7 ErrMin= 2.86D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-05 0.200D-01 0.335D-02 0.591D-01 0.718D-01 0.410D+00 Coeff-Com: 0.436D+00 Coeff: -0.673D-05 0.200D-01 0.335D-02 0.591D-01 0.718D-01 0.410D+00 Coeff: 0.436D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.08D-05 DE=-1.61D-09 OVMax= 1.40D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 9.69D-01 3.26D-01 7.07D-01 4.34D-01 CP: 7.42D-01 5.28D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12125D-09 Emax= 0.66296D-09 E= -648.291872312554 Delta-E= -0.000000001298 Rises=F Damp=F DIIS: error= 6.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291872312554 IErMin= 8 ErrMin= 6.93D-07 ErrMax= 6.93D-07 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-05 0.545D-02 0.920D-03 0.167D-01 0.263D-01 0.215D+00 Coeff-Com: 0.295D+00 0.441D+00 Coeff: -0.587D-05 0.545D-02 0.920D-03 0.167D-01 0.263D-01 0.215D+00 Coeff: 0.295D+00 0.441D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=3.40D-06 DE=-1.30D-09 OVMax= 2.49D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 9.69D-01 3.26D-01 7.06D-01 4.40D-01 CP: 7.48D-01 5.44D-01 5.26D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.24656D-09 Emax= 0.85307D-09 E= -648.291872312689 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 9.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291872312689 IErMin= 9 ErrMin= 9.10D-08 ErrMax= 9.10D-08 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-05 0.152D-02 0.250D-03 0.482D-02 0.910D-02 0.861D-01 Coeff-Com: 0.127D+00 0.234D+00 0.537D+00 Coeff: -0.271D-05 0.152D-02 0.250D-03 0.482D-02 0.910D-02 0.861D-01 Coeff: 0.127D+00 0.234D+00 0.537D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=5.18D-07 DE=-1.35D-10 OVMax= 9.11D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 9.90D-09 CP: 1.00D+00 9.69D-01 3.26D-01 7.06D-01 4.41D-01 CP: 7.48D-01 5.48D-01 5.18D-01 6.09D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.23902D-09 Emax= 0.94016D-09 E= -648.291872312627 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291872312689 IErMin=10 ErrMin= 4.63D-08 ErrMax= 4.63D-08 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 5.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.384D-03 0.589D-04 0.129D-02 0.300D-02 0.321D-01 Coeff-Com: 0.495D-01 0.105D+00 0.357D+00 0.452D+00 Coeff: -0.107D-05 0.384D-03 0.589D-04 0.129D-02 0.300D-02 0.321D-01 Coeff: 0.495D-01 0.105D+00 0.357D+00 0.452D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=2.05D-07 DE= 6.15D-11 OVMax= 4.77D-07 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18884D-09 Emax= 0.77243D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291872313 A.U. after 10 cycles Convg = 0.6139D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417322866247D+02 PE=-3.072064821084D+03 EE= 1.003018856988D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272827 (a.u.) = -648.291872 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277311 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.41 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.14 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.56 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.77 0.109 -1.44 1.98 -1.15 10 O10 5.67 0.048 -0.41 1.03 -0.56 11 C11 3.23 -0.010 -0.01 0.77 -0.27 12 O12 14.37 0.159 -3.16 2.33 -1.53 13 C13 14.76 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.19 -0.030 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.21 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291872313 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:45:47 2003, MaxMem= 12582912 cpu: 238.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:46:08 2003, MaxMem= 12582912 cpu: 21.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:46:09 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:46:38 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.35964577D-01-6.39099868D-02-7.25129043D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024931 -0.000004061 0.000006119 2 6 0.000001871 -0.000020079 0.000007428 3 6 0.000014316 -0.000000196 -0.000012312 4 6 -0.000044850 -0.000012159 0.000053499 5 6 0.000015195 -0.000045749 0.000001078 6 6 -0.000001276 0.000019176 -0.000019528 7 6 -0.000098425 0.000052372 0.000016152 8 8 0.000086353 -0.000031199 -0.000031273 9 8 0.000030602 0.000012478 -0.000009611 10 8 0.000014130 0.000070898 -0.000091783 11 6 0.000010819 -0.000059477 0.000236678 12 8 -0.000041843 -0.000010381 -0.000128941 13 6 0.000017514 0.000047446 -0.000031138 14 1 0.000025787 0.000017198 -0.000001407 15 1 0.000007332 0.000002853 0.000018737 16 1 0.000005951 -0.000013112 0.000008119 17 1 0.000000812 0.000005010 0.000003552 18 1 0.000003799 -0.000000297 0.000000166 19 1 -0.000017624 0.000010842 -0.000015838 20 1 -0.000010147 -0.000034483 -0.000003547 21 1 0.000004613 -0.000007082 -0.000006147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236678 RMS 0.000045774 Leave Link 716 at Tue Nov 11 02:46:38 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131709 RMS 0.000028387 Search for a local minimum. Step number 12 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 Trust test=-1.67D+00 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.89506. Iteration 1 RMS(Cart)= 0.00875300 RMS(Int)= 0.00004804 Iteration 2 RMS(Cart)= 0.00006847 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65753 -0.00002 0.00022 0.00000 0.00022 2.65775 R2 2.65193 -0.00001 -0.00003 0.00000 -0.00003 2.65190 R3 2.08000 -0.00003 0.00001 0.00000 0.00001 2.08001 R4 2.64706 0.00001 -0.00007 0.00000 -0.00007 2.64700 R5 2.07888 -0.00001 0.00006 0.00000 0.00006 2.07893 R6 2.67605 -0.00001 0.00039 0.00000 0.00039 2.67644 R7 2.07569 -0.00001 0.00003 0.00000 0.00003 2.07572 R8 2.68358 -0.00001 -0.00006 0.00000 -0.00006 2.68353 R9 2.82640 0.00004 -0.00036 0.00000 -0.00036 2.82604 R10 2.65142 -0.00003 0.00027 0.00000 0.00027 2.65169 R11 2.62666 -0.00002 0.00023 0.00000 0.00023 2.62689 R12 2.07810 0.00000 0.00006 0.00000 0.00006 2.07816 R13 2.55720 -0.00008 0.00082 0.00000 0.00082 2.55802 R14 2.31716 0.00003 -0.00014 0.00000 -0.00014 2.31702 R15 1.86035 0.00000 0.00005 0.00000 0.00005 1.86040 R16 2.61580 -0.00009 0.00144 0.00000 0.00144 2.61724 R17 2.29373 0.00013 -0.00023 0.00000 -0.00023 2.29350 R18 2.83895 -0.00002 -0.00023 0.00000 -0.00023 2.83872 R19 2.08575 -0.00001 0.00017 0.00000 0.00017 2.08592 R20 2.09590 -0.00003 0.00005 0.00000 0.00005 2.09595 R21 2.09130 0.00001 -0.00006 0.00000 -0.00006 2.09124 A1 2.09434 0.00000 -0.00010 0.00000 -0.00010 2.09424 A2 2.10096 0.00002 0.00012 0.00000 0.00012 2.10109 A3 2.08788 -0.00001 -0.00002 0.00000 -0.00002 2.08785 A4 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A5 2.10056 0.00000 0.00002 0.00000 0.00002 2.10058 A6 2.09255 0.00000 -0.00003 0.00000 -0.00003 2.09252 A7 2.11832 0.00000 0.00020 0.00000 0.00020 2.11851 A8 2.09542 0.00000 -0.00015 0.00000 -0.00015 2.09527 A9 2.06945 0.00000 -0.00005 0.00000 -0.00005 2.06940 A10 2.05758 -0.00001 -0.00031 0.00000 -0.00031 2.05728 A11 2.10044 0.00006 -0.00011 0.00000 -0.00011 2.10033 A12 2.12487 -0.00005 0.00032 0.00000 0.00032 2.12519 A13 2.10976 0.00001 0.00018 0.00000 0.00018 2.10993 A14 2.12552 -0.00004 0.00142 0.00000 0.00142 2.12693 A15 2.04595 0.00003 -0.00160 0.00000 -0.00160 2.04435 A16 2.09626 0.00000 0.00003 0.00000 0.00003 2.09629 A17 2.11663 0.00000 0.00021 0.00000 0.00021 2.11684 A18 2.07028 0.00000 -0.00024 0.00000 -0.00024 2.07004 A19 1.95953 0.00006 0.00023 0.00000 0.00023 1.95975 A20 2.19361 -0.00003 0.00019 0.00000 0.00019 2.19380 A21 2.13005 -0.00004 -0.00042 0.00000 -0.00042 2.12962 A22 1.86535 -0.00001 -0.00037 0.00000 -0.00037 1.86498 A23 2.07111 -0.00005 0.00070 0.00000 0.00070 2.07181 A24 2.13807 -0.00005 0.00028 0.00000 0.00028 2.13835 A25 1.92423 0.00007 -0.00036 0.00000 -0.00036 1.92387 A26 2.22084 -0.00002 0.00007 0.00000 0.00007 2.22090 A27 1.91911 -0.00002 -0.00038 0.00000 -0.00038 1.91873 A28 1.88815 -0.00001 0.00010 0.00000 0.00010 1.88825 A29 1.93640 0.00000 0.00034 0.00000 0.00034 1.93674 A30 1.90949 0.00001 -0.00082 0.00000 -0.00082 1.90868 A31 1.93271 0.00001 0.00022 0.00000 0.00022 1.93294 A32 1.87681 0.00000 0.00053 0.00000 0.00053 1.87734 D1 -0.00617 0.00000 -0.00113 0.00000 -0.00113 -0.00730 D2 3.13985 0.00000 -0.00071 0.00000 -0.00071 3.13914 D3 3.13617 0.00001 -0.00108 0.00000 -0.00108 3.13509 D4 -0.00100 0.00001 -0.00066 0.00000 -0.00066 -0.00165 D5 -0.00066 0.00000 0.00060 0.00000 0.00060 -0.00005 D6 3.13642 0.00000 0.00099 0.00000 0.00099 3.13740 D7 3.14019 0.00000 0.00055 0.00000 0.00055 3.14074 D8 -0.00592 0.00000 0.00093 0.00000 0.00093 -0.00498 D9 0.00942 -0.00001 0.00002 0.00000 0.00002 0.00944 D10 -3.13335 -0.00001 0.00099 0.00000 0.00099 -3.13236 D11 -3.13657 0.00000 -0.00040 0.00000 -0.00040 -3.13697 D12 0.00384 0.00000 0.00057 0.00000 0.00057 0.00441 D13 -0.00565 0.00000 0.00157 0.00000 0.00157 -0.00408 D14 -3.12169 -0.00002 0.00560 0.00000 0.00560 -3.11609 D15 3.13710 0.00000 0.00061 0.00000 0.00061 3.13771 D16 0.02106 -0.00002 0.00464 0.00000 0.00465 0.02571 D17 -0.00129 0.00000 -0.00210 0.00000 -0.00210 -0.00339 D18 -3.07385 -0.00002 -0.00184 0.00000 -0.00184 -3.07569 D19 3.11437 0.00002 -0.00620 0.00000 -0.00620 3.10817 D20 0.04181 0.00001 -0.00595 0.00000 -0.00595 0.03587 D21 0.10559 -0.00003 -0.01536 0.00000 -0.01536 0.09023 D22 -3.03703 0.00001 -0.01757 0.00000 -0.01757 -3.05460 D23 -3.00944 -0.00005 -0.01116 0.00000 -0.01116 -3.02060 D24 0.13112 -0.00001 -0.01337 0.00000 -0.01337 0.11775 D25 0.00441 0.00000 0.00104 0.00000 0.00104 0.00545 D26 -3.13278 -0.00001 0.00067 0.00000 0.00067 -3.13211 D27 3.08001 0.00001 0.00091 0.00000 0.00091 3.08093 D28 -0.05718 0.00001 0.00054 0.00000 0.00054 -0.05664 D29 -1.36167 0.00000 0.01858 0.00000 0.01858 -1.34310 D30 1.84655 -0.00002 0.01876 0.00000 0.01876 1.86531 D31 -3.12604 0.00002 -0.00308 0.00000 -0.00308 -3.12912 D32 0.01654 -0.00002 -0.00097 0.00000 -0.00097 0.01558 D33 -0.13138 0.00001 -0.00509 0.00000 -0.00509 -0.13647 D34 3.01950 -0.00002 -0.00414 0.00000 -0.00414 3.01536 D35 2.89986 0.00003 -0.00640 0.00000 -0.00640 2.89346 D36 -1.29891 0.00003 -0.00755 0.00000 -0.00755 -1.30646 D37 0.75583 0.00002 -0.00666 0.00000 -0.00666 0.74918 D38 -0.23189 0.00000 -0.00539 0.00000 -0.00539 -0.23728 D39 1.85253 0.00000 -0.00655 0.00000 -0.00655 1.84598 D40 -2.37592 0.00000 -0.00565 0.00000 -0.00565 -2.38157 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.040997 0.001800 NO RMS Displacement 0.008742 0.001200 NO Predicted change in Energy=-1.291735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:46:39 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942507 -2.319138 0.104652 2 6 0 -2.796978 -1.258221 -0.245141 3 6 0 -2.302003 0.051777 -0.275905 4 6 0 -0.948223 0.336010 0.028109 5 6 0 -0.102566 -0.751664 0.372211 6 6 0 -0.597353 -2.064126 0.412625 7 6 0 -0.452283 1.746834 0.019861 8 8 0 -1.448130 2.639819 -0.188033 9 8 0 0.711503 2.097022 0.182122 10 8 0 1.218500 -0.559962 0.760016 11 6 0 2.164706 -0.286799 -0.213771 12 8 0 1.915347 -0.344347 -1.400150 13 6 0 3.480766 0.058232 0.423021 14 1 0 -2.322022 -3.351795 0.138081 15 1 0 -3.851943 -1.451610 -0.489931 16 1 0 -2.967180 0.885050 -0.539970 17 1 0 0.088438 -2.876954 0.692584 18 1 0 -1.034632 3.533250 -0.189781 19 1 0 4.284695 0.025011 -0.332637 20 1 0 3.406829 1.084835 0.836292 21 1 0 3.704882 -0.625039 1.264186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406421 0.000000 3 C 2.428024 1.400730 0.000000 4 C 2.836243 2.456447 1.416309 0.000000 5 C 2.431861 2.810264 2.429629 1.420062 0.000000 6 C 1.403324 2.433206 2.803025 2.455934 1.403212 7 C 4.331291 3.820756 2.526293 1.495476 2.547340 8 O 4.992127 4.125212 2.726679 2.367311 3.691419 9 O 5.152887 4.873362 3.670699 2.424784 2.968814 10 O 3.676435 4.197853 3.720389 2.456246 1.390092 11 C 4.593582 5.055982 4.479953 3.183822 2.387466 12 O 4.587730 4.937126 4.382565 3.271520 2.716457 13 C 5.930021 6.448997 5.824857 4.455229 3.674068 14 H 1.100694 2.180709 3.428715 3.936917 3.426584 15 H 2.179926 1.100124 2.169861 3.448991 3.910376 16 H 3.425246 2.170139 1.098423 2.168028 3.422999 17 H 2.186678 3.438786 3.902517 3.440832 2.157771 18 H 5.929702 5.105597 3.705981 3.205820 4.420980 19 H 6.668157 7.197530 6.586997 5.254550 4.510886 20 H 6.382612 6.719125 5.907195 4.492258 3.987976 21 H 6.008952 6.704713 6.237998 4.909469 3.912584 6 7 8 9 10 6 C 0.000000 7 C 3.833891 0.000000 8 O 4.817853 1.353645 0.000000 9 O 4.368225 1.226116 2.257356 0.000000 10 O 2.383382 2.942898 4.271804 2.765967 0.000000 11 C 3.343685 3.322480 4.649552 2.819775 1.384985 12 O 3.543650 3.463400 4.656978 3.148509 2.280001 13 C 4.597343 4.299162 5.597499 3.447248 2.369299 14 H 2.169781 5.431934 6.063784 6.236491 4.551530 15 H 3.432512 4.695489 4.754919 5.819750 5.297810 16 H 3.901430 2.716760 2.347464 3.939924 4.614969 17 H 1.099716 4.703652 5.794075 5.038772 2.578767 18 H 5.646655 1.890598 0.984480 2.291298 4.767924 19 H 5.362304 5.052513 6.302651 4.162440 3.307210 20 H 5.111646 3.999694 5.199793 2.952498 2.738605 21 H 4.615772 4.945315 6.270707 4.188173 2.537818 11 12 13 14 15 11 C 0.000000 12 O 1.213667 0.000000 13 C 1.502187 2.436506 0.000000 14 H 5.445064 5.419058 6.736603 0.000000 15 H 6.134583 5.942740 7.541997 2.519079 0.000000 16 H 5.274077 5.107875 6.571681 4.338990 2.499058 17 H 3.441114 3.759153 4.493981 2.518584 4.353912 18 H 4.982881 5.020271 5.730628 7.012040 5.733773 19 H 2.146092 2.624847 1.103823 7.434588 8.271036 20 H 2.127647 3.044463 1.109131 7.279486 7.802704 21 H 2.161228 3.221787 1.106637 6.710207 7.801650 16 17 18 19 20 16 H 0.000000 17 H 5.000866 0.000000 18 H 3.297019 6.567386 0.000000 19 H 7.305638 5.203946 6.373648 0.000000 20 H 6.523956 5.169926 5.174374 1.805621 0.000000 21 H 7.074726 4.298432 6.470578 1.818954 1.787623 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335026 -1.932577 -0.052595 2 6 0 2.984494 -0.713920 0.214027 3 6 0 2.254530 0.481423 0.195249 4 6 0 0.864638 0.492634 -0.076791 5 6 0 0.228957 -0.750325 -0.336677 6 6 0 0.958965 -1.948659 -0.327402 7 6 0 0.114368 1.785459 -0.123107 8 8 0 0.930658 2.857590 0.005587 9 8 0 -1.097863 1.904489 -0.263416 10 8 0 -1.113527 -0.828529 -0.688783 11 6 0 -2.070628 -0.681213 0.301389 12 8 0 -1.786724 -0.625117 1.480049 13 6 0 -3.442751 -0.621991 -0.307162 14 1 0 2.899750 -2.877341 -0.046594 15 1 0 4.062540 -0.694640 0.432465 16 1 0 2.758545 1.436890 0.394210 17 1 0 0.430510 -2.888774 -0.542564 18 1 0 0.357795 3.657692 -0.023849 19 1 0 -4.208114 -0.761138 0.475961 20 1 0 -3.571637 0.375789 -0.774064 21 1 0 -3.555336 -1.380925 -1.104652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1201234 0.7422042 0.4920337 Leave Link 202 at Tue Nov 11 02:46:39 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1698337120 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2094 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7813 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.560 Ang**2 GePol: Cavity volume = 203.825 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 02:46:41 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70863323686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:47:41 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:47:41 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585797793834 Leave Link 401 at Tue Nov 11 02:47:45 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13086D-09 Emax= 0.81510D-09 E= -648.291154836386 DIIS: error= 9.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291154836386 IErMin= 1 ErrMin= 9.81D-04 ErrMax= 9.81D-04 EMaxC= 1.00D-01 BMatC= 5.43D-04 BMatP= 5.43D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=5.79D-03 OVMax= 7.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.84D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15134D-09 Emax= 0.67559D-09 E= -648.291872597882 Delta-E= -0.000717761497 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291872597882 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 5.43D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: 0.151D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.151D-01 0.985D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=2.21D-03 DE=-7.18D-04 OVMax= 2.77D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.38D-05 CP: 1.00D+00 9.46D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12131D-09 Emax= 0.67696D-09 E= -648.291839573864 Delta-E= 0.000033024019 Rises=F Damp=F DIIS: error= 5.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291872597882 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 5.60D-04 EMaxC= 1.00D-01 BMatC= 5.39D-05 BMatP= 1.23D-05 IDIUse=3 WtCom= 2.97D-01 WtEn= 7.03D-01 Coeff-Com: -0.411D-02 0.693D+00 0.311D+00 Coeff-En: 0.000D+00 0.778D+00 0.222D+00 Coeff: -0.122D-02 0.753D+00 0.249D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=1.57D-03 DE= 3.30D-05 OVMax= 2.04D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 9.60D-01 3.94D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16201D-09 Emax= 0.93203D-09 E= -648.291881407973 Delta-E= -0.000041834110 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291881407973 IErMin= 4 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 8.07D-07 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-03 0.264D+00 0.650D-01 0.671D+00 Coeff: -0.286D-03 0.264D+00 0.650D-01 0.671D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=1.53D-04 DE=-4.18D-05 OVMax= 1.85D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 9.69D-01 3.30D-01 6.51D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14481D-09 Emax= 0.74051D-09 E= -648.291881915881 Delta-E= -0.000000507908 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291881915881 IErMin= 5 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 8.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-04 0.163D+00 0.376D-01 0.451D+00 0.348D+00 Coeff: -0.196D-04 0.163D+00 0.376D-01 0.451D+00 0.348D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=7.23D-05 DE=-5.08D-07 OVMax= 6.96D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.56D-07 CP: 1.00D+00 9.69D-01 3.31D-01 6.85D-01 4.17D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12070D-09 Emax= 0.50714D-09 E= -648.291882022316 Delta-E= -0.000000106435 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291882022316 IErMin= 6 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-05 0.696D-01 0.159D-01 0.196D+00 0.182D+00 0.537D+00 Coeff: -0.680D-05 0.696D-01 0.159D-01 0.196D+00 0.182D+00 0.537D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=1.62D-05 DE=-1.06D-07 OVMax= 2.50D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 9.69D-01 3.32D-01 6.87D-01 4.24D-01 CP: 6.56D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.92321D-10 Emax= 0.69920D-09 E= -648.291882023379 Delta-E= -0.000000001062 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291882023379 IErMin= 7 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-05 0.204D-01 0.468D-02 0.588D-01 0.690D-01 0.419D+00 Coeff-Com: 0.428D+00 Coeff: -0.725D-05 0.204D-01 0.468D-02 0.588D-01 0.690D-01 0.419D+00 Coeff: 0.428D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.02D-05 DE=-1.06D-09 OVMax= 1.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.08D-08 CP: 1.00D+00 9.69D-01 3.32D-01 6.88D-01 4.21D-01 CP: 7.53D-01 5.24D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.92870D-10 Emax= 0.72669D-09 E= -648.291882024475 Delta-E= -0.000000001097 Rises=F Damp=F DIIS: error= 6.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291882024475 IErMin= 8 ErrMin= 6.73D-07 ErrMax= 6.73D-07 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-05 0.539D-02 0.124D-02 0.162D-01 0.244D-01 0.218D+00 Coeff-Com: 0.295D+00 0.440D+00 Coeff: -0.577D-05 0.539D-02 0.124D-02 0.162D-01 0.244D-01 0.218D+00 Coeff: 0.295D+00 0.440D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=3.11D-06 DE=-1.10D-09 OVMax= 2.29D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 9.69D-01 3.32D-01 6.87D-01 4.28D-01 CP: 7.58D-01 5.40D-01 5.25D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22212D-09 Emax= 0.96451D-09 E= -648.291882024661 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291882024661 IErMin= 9 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-05 0.142D-02 0.316D-03 0.446D-02 0.795D-02 0.832D-01 Coeff-Com: 0.122D+00 0.223D+00 0.558D+00 Coeff: -0.258D-05 0.142D-02 0.316D-03 0.446D-02 0.795D-02 0.832D-01 Coeff: 0.122D+00 0.223D+00 0.558D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=4.07D-07 DE=-1.86D-10 OVMax= 8.26D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.60D-09 CP: 1.00D+00 9.69D-01 3.32D-01 6.87D-01 4.28D-01 CP: 7.58D-01 5.47D-01 5.20D-01 6.38D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16846D-09 Emax= 0.64055D-09 E= -648.291882024720 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291882024720 IErMin=10 ErrMin= 4.51D-08 ErrMax= 4.51D-08 EMaxC= 1.00D-01 BMatC= 8.94D-13 BMatP= 3.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-05 0.376D-03 0.771D-04 0.125D-02 0.271D-02 0.322D-01 Coeff-Com: 0.495D-01 0.103D+00 0.374D+00 0.437D+00 Coeff: -0.108D-05 0.376D-03 0.771D-04 0.125D-02 0.271D-02 0.322D-01 Coeff: 0.495D-01 0.103D+00 0.374D+00 0.437D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=2.22D-07 DE=-5.93D-11 OVMax= 4.61D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19904D-09 Emax= 0.89643D-09 Error on total polarization charges = 0.01982 SCF Done: E(RB-VWN5+P8) = -648.291882025 A.U. after 10 cycles Convg = 0.5416D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417299042492D+02 PE=-3.072359843118D+03 EE= 1.003168223132D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272885 (a.u.) = -648.291882 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277350 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.92 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.71 0.005 -0.03 0.65 -0.25 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.70 0.003 -0.11 1.60 -0.88 7 C7 6.61 -0.023 0.01 1.21 -0.72 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.13 0.112 -1.48 1.97 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.05 0.156 -3.13 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.28 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.29 0.036 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291882025 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:51:41 2003, MaxMem= 12582912 cpu: 235.9 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:52:04 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:52:04 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:52:34 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.33580278D-01-6.76047203D-02-7.17049469D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019447 0.000062225 0.000003327 2 6 0.000021821 -0.000058925 0.000022760 3 6 0.000093084 0.000016799 -0.000021022 4 6 -0.000220614 -0.000038833 0.000019994 5 6 0.000302636 -0.000184125 0.000172425 6 6 -0.000036119 0.000071305 -0.000091241 7 6 -0.000373756 0.000271805 0.000051248 8 8 0.000300039 -0.000213803 0.000016828 9 8 0.000112982 0.000042480 -0.000074158 10 8 0.000000808 0.000198624 -0.000379508 11 6 -0.000236187 -0.000130991 0.000404655 12 8 -0.000032418 -0.000019687 -0.000070000 13 6 0.000138319 0.000015811 -0.000114180 14 1 0.000007920 0.000010683 -0.000017846 15 1 0.000025809 0.000005389 0.000030818 16 1 0.000020751 -0.000020085 0.000020313 17 1 -0.000018660 0.000025301 -0.000019128 18 1 -0.000013365 -0.000026500 -0.000018817 19 1 -0.000027481 -0.000010205 0.000041038 20 1 -0.000056170 -0.000031108 0.000027045 21 1 0.000010047 0.000013839 -0.000004552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404655 RMS 0.000131144 Leave Link 716 at Tue Nov 11 02:52:34 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392128 RMS 0.000072336 Search for a local minimum. Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 13 Eigenvalues --- 0.00192 0.00565 0.01235 0.01767 0.01956 Eigenvalues --- 0.02079 0.02115 0.02132 0.02141 0.02156 Eigenvalues --- 0.02166 0.02216 0.02304 0.03931 0.05631 Eigenvalues --- 0.07202 0.07338 0.07590 0.14484 0.15875 Eigenvalues --- 0.15989 0.15996 0.16003 0.16035 0.16125 Eigenvalues --- 0.16533 0.19829 0.21997 0.22447 0.24284 Eigenvalues --- 0.24479 0.24938 0.25157 0.25813 0.28752 Eigenvalues --- 0.31701 0.33344 0.33778 0.34136 0.34551 Eigenvalues --- 0.34665 0.34937 0.34978 0.35076 0.36020 Eigenvalues --- 0.37303 0.41401 0.42212 0.43969 0.45571 Eigenvalues --- 0.46309 0.47356 0.50216 0.51701 0.53805 Eigenvalues --- 0.92984 0.964461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.97459068D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.00875890 RMS(Int)= 0.00005329 Iteration 2 RMS(Cart)= 0.00006925 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65775 -0.00010 0.00000 -0.00031 -0.00031 2.65744 R2 2.65190 -0.00004 0.00000 0.00000 0.00000 2.65189 R3 2.08001 -0.00001 0.00000 -0.00003 -0.00003 2.07998 R4 2.64700 -0.00003 0.00000 0.00013 0.00013 2.64712 R5 2.07893 -0.00003 0.00000 -0.00012 -0.00012 2.07881 R6 2.67644 -0.00011 0.00000 -0.00055 -0.00055 2.67589 R7 2.07572 -0.00003 0.00000 -0.00010 -0.00010 2.07562 R8 2.68353 0.00010 0.00000 0.00026 0.00026 2.68379 R9 2.82604 0.00008 0.00000 0.00064 0.00064 2.82668 R10 2.65169 -0.00008 0.00000 -0.00038 -0.00038 2.65130 R11 2.62689 -0.00021 0.00000 -0.00061 -0.00061 2.62628 R12 2.07816 -0.00004 0.00000 -0.00009 -0.00009 2.07807 R13 2.55802 -0.00037 0.00000 -0.00143 -0.00143 2.55659 R14 2.31702 0.00011 0.00000 0.00019 0.00019 2.31722 R15 1.86040 -0.00003 0.00000 0.00012 0.00012 1.86052 R16 2.61724 -0.00039 0.00000 -0.00197 -0.00197 2.61528 R17 2.29350 0.00007 0.00000 0.00035 0.00035 2.29385 R18 2.83872 0.00004 0.00000 0.00020 0.00020 2.83892 R19 2.08592 -0.00005 0.00000 -0.00042 -0.00042 2.08551 R20 2.09595 -0.00001 0.00000 -0.00011 -0.00011 2.09585 R21 2.09124 -0.00001 0.00000 0.00007 0.00007 2.09131 A1 2.09424 0.00001 0.00000 0.00013 0.00012 2.09437 A2 2.10109 -0.00001 0.00000 -0.00013 -0.00013 2.10095 A3 2.08785 0.00000 0.00000 0.00001 0.00001 2.08786 A4 2.09007 -0.00001 0.00000 0.00001 0.00001 2.09008 A5 2.10058 0.00000 0.00000 -0.00004 -0.00004 2.10054 A6 2.09252 0.00001 0.00000 0.00003 0.00003 2.09255 A7 2.11851 0.00001 0.00000 -0.00025 -0.00025 2.11827 A8 2.09527 0.00000 0.00000 0.00017 0.00017 2.09544 A9 2.06940 -0.00001 0.00000 0.00008 0.00008 2.06948 A10 2.05728 0.00001 0.00000 0.00039 0.00038 2.05766 A11 2.10033 -0.00003 0.00000 0.00047 0.00047 2.10079 A12 2.12519 0.00002 0.00000 -0.00070 -0.00070 2.12449 A13 2.10993 -0.00007 0.00000 -0.00028 -0.00028 2.10966 A14 2.12693 0.00000 0.00000 -0.00178 -0.00178 2.12516 A15 2.04435 0.00007 0.00000 0.00206 0.00206 2.04641 A16 2.09629 0.00004 0.00000 0.00002 0.00002 2.09631 A17 2.11684 -0.00002 0.00000 -0.00026 -0.00025 2.11659 A18 2.07004 -0.00002 0.00000 0.00023 0.00023 2.07028 A19 1.95975 0.00000 0.00000 0.00053 0.00053 1.96028 A20 2.19380 0.00002 0.00000 -0.00051 -0.00052 2.19329 A21 2.12962 -0.00002 0.00000 0.00000 -0.00001 2.12962 A22 1.86498 0.00001 0.00000 0.00083 0.00083 1.86581 A23 2.07181 0.00006 0.00000 -0.00021 -0.00021 2.07160 A24 2.13835 -0.00005 0.00000 -0.00026 -0.00027 2.13809 A25 1.92387 0.00006 0.00000 0.00035 0.00035 1.92423 A26 2.22090 -0.00001 0.00000 -0.00007 -0.00007 2.22083 A27 1.91873 0.00004 0.00000 0.00061 0.00061 1.91934 A28 1.88825 -0.00007 0.00000 -0.00057 -0.00057 1.88767 A29 1.93674 0.00001 0.00000 -0.00034 -0.00034 1.93640 A30 1.90868 0.00004 0.00000 0.00113 0.00113 1.90981 A31 1.93294 -0.00002 0.00000 -0.00018 -0.00018 1.93276 A32 1.87734 -0.00001 0.00000 -0.00066 -0.00066 1.87668 D1 -0.00730 0.00002 0.00000 0.00201 0.00201 -0.00529 D2 3.13914 0.00001 0.00000 0.00132 0.00132 3.14046 D3 3.13509 0.00002 0.00000 0.00195 0.00195 3.13704 D4 -0.00165 0.00001 0.00000 0.00126 0.00126 -0.00039 D5 -0.00005 0.00000 0.00000 -0.00064 -0.00064 -0.00070 D6 3.13740 0.00000 0.00000 -0.00130 -0.00130 3.13611 D7 3.14074 0.00000 0.00000 -0.00059 -0.00059 3.14016 D8 -0.00498 0.00000 0.00000 -0.00124 -0.00124 -0.00622 D9 0.00944 -0.00002 0.00000 -0.00074 -0.00074 0.00870 D10 -3.13236 -0.00002 0.00000 -0.00171 -0.00171 -3.13407 D11 -3.13697 0.00000 0.00000 -0.00006 -0.00006 -3.13703 D12 0.00441 -0.00001 0.00000 -0.00103 -0.00103 0.00338 D13 -0.00408 -0.00001 0.00000 -0.00183 -0.00183 -0.00592 D14 -3.11609 -0.00004 0.00000 -0.00788 -0.00788 -3.12397 D15 3.13771 0.00000 0.00000 -0.00088 -0.00087 3.13684 D16 0.02571 -0.00004 0.00000 -0.00692 -0.00692 0.01879 D17 -0.00339 0.00003 0.00000 0.00321 0.00321 -0.00018 D18 -3.07569 0.00000 0.00000 0.00295 0.00296 -3.07274 D19 3.10817 0.00006 0.00000 0.00936 0.00936 3.11753 D20 0.03587 0.00003 0.00000 0.00911 0.00911 0.04498 D21 0.09023 -0.00003 0.00000 0.01422 0.01422 0.10445 D22 -3.05460 0.00008 0.00000 0.01788 0.01788 -3.03672 D23 -3.02060 -0.00006 0.00000 0.00792 0.00792 -3.01268 D24 0.11775 0.00004 0.00000 0.01158 0.01158 0.12933 D25 0.00545 -0.00002 0.00000 -0.00201 -0.00201 0.00344 D26 -3.13211 -0.00002 0.00000 -0.00138 -0.00138 -3.13349 D27 3.08093 0.00000 0.00000 -0.00192 -0.00192 3.07901 D28 -0.05664 0.00000 0.00000 -0.00128 -0.00128 -0.05792 D29 -1.34310 -0.00007 0.00000 -0.01971 -0.01971 -1.36280 D30 1.86531 -0.00009 0.00000 -0.01987 -0.01987 1.84544 D31 -3.12912 0.00007 0.00000 0.00558 0.00558 -3.12354 D32 0.01558 -0.00004 0.00000 0.00208 0.00208 0.01765 D33 -0.13647 0.00001 0.00000 0.00236 0.00236 -0.13411 D34 3.01536 -0.00001 0.00000 0.00085 0.00085 3.01620 D35 2.89346 0.00001 0.00000 0.01029 0.01029 2.90375 D36 -1.30646 0.00004 0.00000 0.01166 0.01166 -1.29479 D37 0.74918 0.00000 0.00000 0.01032 0.01032 0.75950 D38 -0.23728 0.00000 0.00000 0.00868 0.00868 -0.22860 D39 1.84598 0.00003 0.00000 0.01006 0.01006 1.85604 D40 -2.38157 -0.00001 0.00000 0.00872 0.00872 -2.37285 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.047611 0.001800 NO RMS Displacement 0.008772 0.001200 NO Predicted change in Energy=-4.960961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:52:34 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939388 -2.318239 0.099975 2 6 0 -2.796664 -1.257972 -0.244221 3 6 0 -2.304435 0.053214 -0.271368 4 6 0 -0.951041 0.338866 0.031680 5 6 0 -0.102968 -0.747889 0.373293 6 6 0 -0.594684 -2.061439 0.408420 7 6 0 -0.454566 1.749819 0.017809 8 8 0 -1.451671 2.643370 -0.176244 9 8 0 0.712182 2.098647 0.161435 10 8 0 1.216549 -0.551723 0.762973 11 6 0 2.165913 -0.295549 -0.210879 12 8 0 1.919792 -0.369541 -1.397213 13 6 0 3.480725 0.056934 0.424659 14 1 0 -2.316390 -3.351940 0.128703 15 1 0 -3.851515 -1.452765 -0.488101 16 1 0 -2.971322 0.885937 -0.532621 17 1 0 0.092703 -2.873934 0.685219 18 1 0 -1.037432 3.536452 -0.188106 19 1 0 4.285586 0.020983 -0.329558 20 1 0 3.402855 1.085465 0.832217 21 1 0 3.705616 -0.620509 1.270367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406257 0.000000 3 C 2.427950 1.400798 0.000000 4 C 2.835789 2.456081 1.416019 0.000000 5 C 2.431695 2.810250 2.429776 1.420199 0.000000 6 C 1.403322 2.433149 2.803055 2.455685 1.403008 7 C 4.331344 3.821111 2.526679 1.495817 2.547259 8 O 4.993168 4.127238 2.728583 2.367403 3.690748 9 O 5.152036 4.872725 3.670299 2.424866 2.968521 10 O 3.676966 4.197512 3.719293 2.454870 1.389768 11 C 4.587091 5.055150 4.484340 3.190098 2.386145 12 O 4.575179 4.935955 4.392077 3.284092 2.714663 13 C 5.926591 6.448410 5.826881 4.458079 3.673313 14 H 1.100679 2.180467 3.428596 3.936450 3.426390 15 H 2.179703 1.100060 2.169885 3.448603 3.910301 16 H 3.425173 2.170260 1.098372 2.167777 3.423087 17 H 2.186482 3.438551 3.902502 3.440727 2.157697 18 H 5.930760 5.107303 3.707449 3.206294 4.420856 19 H 6.663839 7.197310 6.590356 5.258689 4.510495 20 H 6.376593 6.714495 5.903948 4.489397 3.982786 21 H 6.009839 6.706711 6.241118 4.913166 3.914879 6 7 8 9 10 6 C 0.000000 7 C 3.833783 0.000000 8 O 4.817829 1.352889 0.000000 9 O 4.367518 1.226218 2.256770 0.000000 10 O 2.384432 2.940236 4.267334 2.764180 0.000000 11 C 3.335085 3.332077 4.661047 2.825619 1.383945 12 O 3.527806 3.483037 4.683499 3.159059 2.279066 13 C 4.593117 4.303243 5.601720 3.450030 2.368842 14 H 2.169771 5.432000 6.065020 6.235561 4.552491 15 H 3.432372 4.695929 4.757607 5.819085 5.297389 16 H 3.901409 2.717228 2.350513 3.939617 4.613425 17 H 1.099667 4.703619 5.793777 5.038320 2.581035 18 H 5.646968 1.890554 0.984546 2.291422 4.764258 19 H 5.357063 5.057526 6.310034 4.162568 3.307658 20 H 5.105186 3.998040 5.197161 2.952322 2.732236 21 H 4.616471 4.949188 6.272415 4.193349 2.541187 11 12 13 14 15 11 C 0.000000 12 O 1.213853 0.000000 13 C 1.502293 2.436721 0.000000 14 H 5.435797 5.400774 6.731609 0.000000 15 H 6.133958 5.942040 7.541489 2.518714 0.000000 16 H 5.281156 5.123158 6.575146 4.338881 2.499250 17 H 3.427719 3.734536 4.487379 2.518319 4.353534 18 H 4.994614 5.046177 5.735527 7.013276 5.735970 19 H 2.146460 2.624762 1.103602 7.427833 8.271002 20 H 2.127269 3.047438 1.109073 7.272913 7.798188 21 H 2.161104 3.219958 1.106673 6.710340 7.803530 16 17 18 19 20 16 H 0.000000 17 H 5.000802 0.000000 18 H 3.299068 6.567568 0.000000 19 H 7.311093 5.195246 6.380678 0.000000 20 H 6.521712 5.162902 5.173446 1.806117 0.000000 21 H 7.078251 4.298076 6.473327 1.818692 1.787172 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321683 -1.943382 -0.051673 2 6 0 2.980106 -0.729197 0.212511 3 6 0 2.258768 0.471432 0.192582 4 6 0 0.869210 0.492038 -0.079103 5 6 0 0.224704 -0.746368 -0.339734 6 6 0 0.945778 -1.949837 -0.327639 7 6 0 0.125267 1.789182 -0.116959 8 8 0 0.947868 2.856786 0.000772 9 8 0 -1.088495 1.913974 -0.238696 10 8 0 -1.117355 -0.812181 -0.694700 11 6 0 -2.074104 -0.679545 0.296432 12 8 0 -1.790596 -0.644516 1.476193 13 6 0 -3.445746 -0.604110 -0.311670 14 1 0 2.879322 -2.892305 -0.042910 15 1 0 4.058270 -0.717495 0.430589 16 1 0 2.769371 1.423402 0.391221 17 1 0 0.410980 -2.886462 -0.542098 18 1 0 0.378755 3.659987 -0.016816 19 1 0 -4.212598 -0.744101 0.469534 20 1 0 -3.565604 0.398361 -0.770723 21 1 0 -3.563871 -1.355173 -1.115832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1183364 0.7425859 0.4916137 Leave Link 202 at Tue Nov 11 02:52:35 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0769999753 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2072 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7703 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.702 Ang**2 GePol: Cavity volume = 203.834 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 422 Leave Link 301 at Tue Nov 11 02:52:36 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70871773029 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:53:37 2003, MaxMem= 12582912 cpu: 60.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:53:37 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585114025135 Leave Link 401 at Tue Nov 11 02:53:41 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20569D-09 Emax= 0.77725D-09 E= -648.291162758789 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291162758789 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 5.06D-04 BMatP= 5.06D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.84D-04 MaxDP=6.40D-03 OVMax= 7.98D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.84D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13041D-09 Emax= 0.47593D-09 E= -648.291863551434 Delta-E= -0.000700792645 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291863551434 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 5.06D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.138D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.138D-01 0.986D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=1.95D-03 DE=-7.01D-04 OVMax= 2.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.08D-05 CP: 1.00D+00 9.49D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18578D-09 Emax= 0.80651D-09 E= -648.291835829586 Delta-E= 0.000027721849 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291863551434 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 4.92D-04 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 1.17D-05 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: -0.449D-02 0.684D+00 0.320D+00 Coeff-En: 0.000D+00 0.768D+00 0.232D+00 Coeff: -0.140D-02 0.742D+00 0.260D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=1.44D-03 DE= 2.77D-05 OVMax= 1.92D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 9.61D-01 3.82D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13915D-09 Emax= 0.59600D-09 E= -648.291872010203 Delta-E= -0.000036180617 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291872010203 IErMin= 4 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.259D+00 0.915D-01 0.650D+00 Coeff: -0.157D-03 0.259D+00 0.915D-01 0.650D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=1.39D-04 DE=-3.62D-05 OVMax= 1.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 9.70D-01 3.39D-01 6.43D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18508D-09 Emax= 0.74092D-09 E= -648.291872453687 Delta-E= -0.000000443484 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291872453687 IErMin= 5 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 9.54D-08 BMatP= 6.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04 0.162D+00 0.566D-01 0.430D+00 0.350D+00 Coeff: 0.141D-04 0.162D+00 0.566D-01 0.430D+00 0.350D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=5.54D-05 DE=-4.43D-07 OVMax= 6.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 1.00D+00 9.70D-01 3.40D-01 6.67D-01 4.20D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14865D-09 Emax= 0.81754D-09 E= -648.291872526138 Delta-E= -0.000000072451 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291872526138 IErMin= 6 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 9.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-05 0.677D-01 0.238D-01 0.182D+00 0.186D+00 0.541D+00 Coeff: 0.412D-05 0.677D-01 0.238D-01 0.182D+00 0.186D+00 0.541D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=1.42D-05 DE=-7.25D-08 OVMax= 2.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 9.70D-01 3.41D-01 6.67D-01 4.37D-01 CP: 6.91D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14507D-09 Emax= 0.77010D-09 E= -648.291872526997 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291872526997 IErMin= 6 ErrMin= 2.34D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-05 0.194D-01 0.703D-02 0.530D-01 0.735D-01 0.428D+00 Coeff-Com: 0.419D+00 Coeff: -0.457D-05 0.194D-01 0.703D-02 0.530D-01 0.735D-01 0.428D+00 Coeff: 0.419D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=8.92D-06 DE=-8.59D-10 OVMax= 1.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.15D-08 CP: 1.00D+00 9.70D-01 3.41D-01 6.68D-01 4.34D-01 CP: 7.73D-01 5.03D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16569D-09 Emax= 0.77781D-09 E= -648.291872527919 Delta-E= -0.000000000923 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291872527919 IErMin= 8 ErrMin= 5.43D-07 ErrMax= 5.43D-07 EMaxC= 1.00D-01 BMatC= 9.12D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-05 0.515D-02 0.195D-02 0.145D-01 0.271D-01 0.219D+00 Coeff-Com: 0.278D+00 0.454D+00 Coeff: -0.541D-05 0.515D-02 0.195D-02 0.145D-01 0.271D-01 0.219D+00 Coeff: 0.278D+00 0.454D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=2.68D-06 DE=-9.23D-10 OVMax= 1.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 9.70D-01 3.41D-01 6.67D-01 4.40D-01 CP: 7.77D-01 5.20D-01 5.47D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16878D-09 Emax= 0.72299D-09 E= -648.291872527950 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291872527950 IErMin= 9 ErrMin= 6.95D-08 ErrMax= 6.95D-08 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 9.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-05 0.136D-02 0.524D-03 0.396D-02 0.921D-02 0.856D-01 Coeff-Com: 0.117D+00 0.240D+00 0.543D+00 Coeff: -0.251D-05 0.136D-02 0.524D-03 0.396D-02 0.921D-02 0.856D-01 Coeff: 0.117D+00 0.240D+00 0.543D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.49D-07 DE=-3.01D-11 OVMax= 6.22D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.17D-09 CP: 1.00D+00 9.70D-01 3.41D-01 6.67D-01 4.40D-01 CP: 7.78D-01 5.24D-01 5.37D-01 6.25D-01 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18554D-09 Emax= 0.67826D-09 E= -648.291872527903 Delta-E= 0.000000000046 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291872527950 IErMin=10 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-06 0.342D-03 0.134D-03 0.105D-02 0.311D-02 0.321D-01 Coeff-Com: 0.462D-01 0.107D+00 0.345D+00 0.466D+00 Coeff: -0.968D-06 0.342D-03 0.134D-03 0.105D-02 0.311D-02 0.321D-01 Coeff: 0.462D-01 0.107D+00 0.345D+00 0.466D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=1.40D-07 DE= 4.64D-11 OVMax= 3.27D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15404D-09 Emax= 0.64225D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291872528 A.U. after 10 cycles Convg = 0.4389D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417332370159D+02 PE=-3.072174911260D+03 EE= 1.003072801741D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272828 (a.u.) = -648.291873 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277321 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.68 0.003 -0.12 1.60 -0.88 7 C7 6.62 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.75 0.108 -1.43 1.98 -1.14 10 O10 5.67 0.048 -0.41 1.03 -0.56 11 C11 3.24 -0.010 -0.01 0.77 -0.27 12 O12 14.38 0.159 -3.17 2.34 -1.53 13 C13 14.76 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.60 -0.034 -0.23 0.79 -0.59 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.17 -0.029 -0.08 0.92 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.20 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291872528 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:57:35 2003, MaxMem= 12582912 cpu: 233.5 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:57:56 2003, MaxMem= 12582912 cpu: 21.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:57:56 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:58:26 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.38141264D-01-5.79650288D-02-7.24813800D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038855 -0.000016966 0.000004026 2 6 0.000000841 0.000010436 -0.000001290 3 6 0.000002321 -0.000001500 0.000011560 4 6 0.000061149 0.000048795 0.000034745 5 6 -0.000113316 0.000010263 -0.000060304 6 6 0.000025674 -0.000008120 0.000022326 7 6 0.000059296 -0.000003768 -0.000042494 8 8 -0.000167887 0.000039833 -0.000068197 9 8 0.000084696 -0.000002823 0.000036863 10 8 0.000028894 0.000025555 0.000052819 11 6 0.000084308 0.000011179 0.000072394 12 8 -0.000038661 -0.000019367 -0.000076755 13 6 -0.000040404 0.000037484 0.000017780 14 1 0.000022066 0.000013596 0.000010184 15 1 -0.000010843 -0.000000005 0.000000852 16 1 -0.000012678 0.000014828 -0.000005858 17 1 0.000003801 -0.000004577 0.000010748 18 1 -0.000004633 -0.000099289 0.000049863 19 1 0.000036211 -0.000006064 -0.000064489 20 1 0.000009528 -0.000026593 -0.000003136 21 1 0.000008491 -0.000022898 -0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167887 RMS 0.000044384 Leave Link 716 at Tue Nov 11 02:58:26 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190416 RMS 0.000047498 Search for a local minimum. Step number 14 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 Trust test=-1.91D+00 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.88797. Iteration 1 RMS(Cart)= 0.00780038 RMS(Int)= 0.00004208 Iteration 2 RMS(Cart)= 0.00005449 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65744 0.00000 0.00028 0.00000 0.00028 2.65772 R2 2.65189 0.00002 0.00000 0.00000 0.00000 2.65190 R3 2.07998 -0.00002 0.00003 0.00000 0.00003 2.08001 R4 2.64712 -0.00001 -0.00011 0.00000 -0.00011 2.64701 R5 2.07881 0.00001 0.00011 0.00000 0.00011 2.07892 R6 2.67589 0.00002 0.00049 0.00000 0.00049 2.67637 R7 2.07562 0.00002 0.00009 0.00000 0.00009 2.07571 R8 2.68379 0.00000 -0.00023 0.00000 -0.00023 2.68356 R9 2.82668 -0.00007 -0.00057 0.00000 -0.00057 2.82611 R10 2.65130 0.00001 0.00034 0.00000 0.00034 2.65164 R11 2.62628 0.00009 0.00054 0.00000 0.00054 2.62683 R12 2.07807 0.00001 0.00008 0.00000 0.00008 2.07815 R13 2.55659 0.00009 0.00127 0.00000 0.00127 2.55786 R14 2.31722 0.00008 -0.00017 0.00000 -0.00017 2.31704 R15 1.86052 -0.00009 -0.00011 0.00000 -0.00011 1.86041 R16 2.61528 0.00005 0.00175 0.00000 0.00175 2.61702 R17 2.29385 0.00008 -0.00031 0.00000 -0.00031 2.29354 R18 2.83892 -0.00001 -0.00018 0.00000 -0.00018 2.83874 R19 2.08551 0.00007 0.00037 0.00000 0.00037 2.08588 R20 2.09585 -0.00002 0.00010 0.00000 0.00010 2.09594 R21 2.09131 0.00002 -0.00006 0.00000 -0.00006 2.09125 A1 2.09437 0.00000 -0.00011 0.00000 -0.00011 2.09426 A2 2.10095 0.00002 0.00012 0.00000 0.00012 2.10107 A3 2.08786 -0.00002 -0.00001 0.00000 -0.00001 2.08786 A4 2.09008 -0.00001 -0.00001 0.00000 -0.00001 2.09007 A5 2.10054 0.00001 0.00003 0.00000 0.00003 2.10058 A6 2.09255 0.00000 -0.00002 0.00000 -0.00002 2.09253 A7 2.11827 0.00002 0.00022 0.00000 0.00022 2.11849 A8 2.09544 -0.00001 -0.00015 0.00000 -0.00015 2.09529 A9 2.06948 -0.00001 -0.00007 0.00000 -0.00007 2.06941 A10 2.05766 -0.00001 -0.00034 0.00000 -0.00034 2.05732 A11 2.10079 -0.00012 -0.00041 0.00000 -0.00041 2.10038 A12 2.12449 0.00013 0.00063 0.00000 0.00063 2.12511 A13 2.10966 -0.00001 0.00024 0.00000 0.00024 2.10990 A14 2.12516 0.00009 0.00158 0.00000 0.00158 2.12674 A15 2.04641 -0.00008 -0.00183 0.00000 -0.00183 2.04458 A16 2.09631 0.00001 -0.00002 0.00000 -0.00002 2.09629 A17 2.11659 -0.00001 0.00023 0.00000 0.00023 2.11681 A18 2.07028 0.00000 -0.00021 0.00000 -0.00021 2.07007 A19 1.96028 -0.00019 -0.00047 0.00000 -0.00047 1.95981 A20 2.19329 0.00006 0.00046 0.00000 0.00046 2.19375 A21 2.12962 0.00013 0.00001 0.00000 0.00001 2.12962 A22 1.86581 -0.00008 -0.00074 0.00000 -0.00074 1.86507 A23 2.07160 -0.00009 0.00018 0.00000 0.00018 2.07178 A24 2.13809 -0.00007 0.00024 0.00000 0.00024 2.13833 A25 1.92423 0.00009 -0.00031 0.00000 -0.00031 1.92391 A26 2.22083 -0.00002 0.00007 0.00000 0.00007 2.22090 A27 1.91934 -0.00003 -0.00054 0.00000 -0.00054 1.91880 A28 1.88767 0.00003 0.00051 0.00000 0.00051 1.88818 A29 1.93640 -0.00001 0.00030 0.00000 0.00030 1.93670 A30 1.90981 0.00001 -0.00100 0.00000 -0.00100 1.90880 A31 1.93276 0.00001 0.00016 0.00000 0.00016 1.93292 A32 1.87668 0.00000 0.00059 0.00000 0.00059 1.87727 D1 -0.00529 -0.00001 -0.00178 0.00000 -0.00178 -0.00707 D2 3.14046 -0.00001 -0.00117 0.00000 -0.00117 3.13929 D3 3.13704 0.00000 -0.00173 0.00000 -0.00173 3.13531 D4 -0.00039 0.00000 -0.00112 0.00000 -0.00112 -0.00151 D5 -0.00070 0.00000 0.00057 0.00000 0.00057 -0.00013 D6 3.13611 0.00001 0.00115 0.00000 0.00115 3.13726 D7 3.14016 -0.00001 0.00052 0.00000 0.00052 3.14068 D8 -0.00622 0.00000 0.00110 0.00000 0.00110 -0.00512 D9 0.00870 0.00001 0.00066 0.00000 0.00066 0.00936 D10 -3.13407 0.00001 0.00152 0.00000 0.00152 -3.13255 D11 -3.13703 0.00000 0.00005 0.00000 0.00005 -3.13698 D12 0.00338 0.00000 0.00091 0.00000 0.00091 0.00430 D13 -0.00592 0.00001 0.00163 0.00000 0.00163 -0.00429 D14 -3.12397 0.00001 0.00700 0.00000 0.00700 -3.11697 D15 3.13684 0.00001 0.00078 0.00000 0.00078 3.13762 D16 0.01879 0.00001 0.00615 0.00000 0.00615 0.02493 D17 -0.00018 -0.00001 -0.00285 0.00000 -0.00285 -0.00303 D18 -3.07274 -0.00002 -0.00262 0.00000 -0.00262 -3.07536 D19 3.11753 -0.00003 -0.00831 0.00000 -0.00831 3.10922 D20 0.04498 -0.00003 -0.00809 0.00000 -0.00809 0.03689 D21 0.10445 0.00001 -0.01263 0.00000 -0.01263 0.09182 D22 -3.03672 -0.00004 -0.01588 0.00000 -0.01588 -3.05260 D23 -3.01268 0.00002 -0.00703 0.00000 -0.00703 -3.01971 D24 0.12933 -0.00003 -0.01028 0.00000 -0.01028 0.11905 D25 0.00344 0.00001 0.00179 0.00000 0.00179 0.00523 D26 -3.13349 0.00000 0.00122 0.00000 0.00122 -3.13227 D27 3.07901 0.00002 0.00170 0.00000 0.00170 3.08071 D28 -0.05792 0.00002 0.00114 0.00000 0.00114 -0.05678 D29 -1.36280 -0.00002 0.01750 0.00000 0.01750 -1.34530 D30 1.84544 -0.00003 0.01764 0.00000 0.01764 1.86308 D31 -3.12354 -0.00006 -0.00496 0.00000 -0.00496 -3.12850 D32 0.01765 -0.00002 -0.00184 0.00000 -0.00184 0.01581 D33 -0.13411 0.00005 -0.00210 0.00000 -0.00210 -0.13621 D34 3.01620 0.00006 -0.00075 0.00000 -0.00075 3.01545 D35 2.90375 -0.00001 -0.00913 0.00000 -0.00913 2.89462 D36 -1.29479 0.00000 -0.01036 0.00000 -0.01036 -1.30515 D37 0.75950 0.00001 -0.00916 0.00000 -0.00916 0.75033 D38 -0.22860 0.00001 -0.00771 0.00000 -0.00771 -0.23631 D39 1.85604 0.00002 -0.00893 0.00000 -0.00893 1.84711 D40 -2.37285 0.00003 -0.00774 0.00000 -0.00774 -2.38059 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.042271 0.001800 NO RMS Displacement 0.007790 0.001200 NO Predicted change in Energy=-1.226849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:58:27 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942159 -2.319039 0.104129 2 6 0 -2.796943 -1.258193 -0.245041 3 6 0 -2.302274 0.051939 -0.275399 4 6 0 -0.948538 0.336329 0.028511 5 6 0 -0.102612 -0.751242 0.372337 6 6 0 -0.597056 -2.063827 0.412159 7 6 0 -0.452536 1.747168 0.019635 8 8 0 -1.448534 2.640216 -0.186712 9 8 0 0.711596 2.097205 0.179814 10 8 0 1.218280 -0.559040 0.760356 11 6 0 2.164840 -0.287780 -0.213453 12 8 0 1.915845 -0.347172 -1.399839 13 6 0 3.480760 0.058089 0.423203 14 1 0 -2.321393 -3.351814 0.137031 15 1 0 -3.851894 -1.451739 -0.489732 16 1 0 -2.967642 0.885150 -0.539151 17 1 0 0.088913 -2.876619 0.691767 18 1 0 -1.034942 3.533609 -0.189591 19 1 0 4.284795 0.024563 -0.332293 20 1 0 3.406380 1.084911 0.835833 21 1 0 3.704964 -0.624528 1.264880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406403 0.000000 3 C 2.428016 1.400737 0.000000 4 C 2.836192 2.456406 1.416277 0.000000 5 C 2.431843 2.810263 2.429645 1.420078 0.000000 6 C 1.403324 2.433200 2.803029 2.455906 1.403189 7 C 4.331300 3.820797 2.526336 1.495514 2.547332 8 O 4.992241 4.125434 2.726888 2.367321 3.691345 9 O 5.152801 4.873299 3.670660 2.424793 2.968779 10 O 3.676494 4.197816 3.720267 2.456091 1.390056 11 C 4.592855 5.055887 4.480442 3.184523 2.387318 12 O 4.586325 4.936991 4.383627 3.272927 2.716256 13 C 5.929638 6.448930 5.825081 4.455545 3.673984 14 H 1.100693 2.180682 3.428702 3.936865 3.426563 15 H 2.179901 1.100116 2.169864 3.448948 3.910368 16 H 3.425238 2.170152 1.098418 2.168000 3.423009 17 H 2.186656 3.438760 3.902516 3.440821 2.157763 18 H 5.929823 5.105790 3.706146 3.205874 4.420967 19 H 6.667675 7.197505 6.587371 5.255012 4.510844 20 H 6.381938 6.718604 5.906826 4.491932 3.987393 21 H 6.009052 6.704937 6.238347 4.909881 3.912840 6 7 8 9 10 6 C 0.000000 7 C 3.833881 0.000000 8 O 4.817850 1.353560 0.000000 9 O 4.368151 1.226127 2.257291 0.000000 10 O 2.383500 2.942599 4.271308 2.765754 0.000000 11 C 3.342724 3.323553 4.650844 2.820414 1.384869 12 O 3.541879 3.465602 4.659958 3.149682 2.279896 13 C 4.596872 4.299613 5.597974 3.447535 2.369248 14 H 2.169780 5.431945 6.063919 6.236398 4.551638 15 H 3.432497 4.695540 4.755214 5.819685 5.297764 16 H 3.901427 2.716812 2.347799 3.939895 4.614796 17 H 1.099711 4.703651 5.794043 5.038725 2.579021 18 H 5.646692 1.890593 0.984488 2.291312 4.767513 19 H 5.361721 5.053071 6.303482 4.162433 3.307262 20 H 5.110924 3.999500 5.199496 2.952450 2.737891 21 H 4.615852 4.945744 6.270901 4.188729 2.538194 11 12 13 14 15 11 C 0.000000 12 O 1.213688 0.000000 13 C 1.502199 2.436530 0.000000 14 H 5.444027 5.417012 6.736046 0.000000 15 H 6.134511 5.942657 7.541940 2.519038 0.000000 16 H 5.274867 5.109583 6.572065 4.338978 2.499079 17 H 3.439620 3.756407 4.493247 2.518554 4.353870 18 H 4.984194 5.023177 5.731171 7.012181 5.734021 19 H 2.146133 2.624836 1.103798 7.433835 8.271032 20 H 2.127605 3.044797 1.109125 7.278752 7.802196 21 H 2.161214 3.221583 1.106641 6.710224 7.801861 16 17 18 19 20 16 H 0.000000 17 H 5.000859 0.000000 18 H 3.297249 6.567409 0.000000 19 H 7.306246 5.202978 6.374431 0.000000 20 H 6.523698 5.169145 5.174259 1.805677 0.000000 21 H 7.075120 4.298394 6.470881 1.818924 1.787572 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333544 -1.933781 -0.052494 2 6 0 2.984009 -0.715619 0.213861 3 6 0 2.255004 0.480315 0.194955 4 6 0 0.865147 0.492572 -0.077051 5 6 0 0.228483 -0.749882 -0.337027 6 6 0 0.957499 -1.948791 -0.327437 7 6 0 0.115577 1.785881 -0.122419 8 8 0 0.932579 2.857508 0.005052 9 8 0 -1.096841 1.905553 -0.260653 10 8 0 -1.113957 -0.826704 -0.689459 11 6 0 -2.071011 -0.681038 0.300839 12 8 0 -1.787142 -0.627305 1.479639 13 6 0 -3.443087 -0.620001 -0.307669 14 1 0 2.897482 -2.879011 -0.046185 15 1 0 4.062071 -0.697183 0.432263 16 1 0 2.759752 1.435395 0.393884 17 1 0 0.428338 -2.888519 -0.542525 18 1 0 0.360121 3.657957 -0.023057 19 1 0 -4.208616 -0.759249 0.475239 20 1 0 -3.570965 0.378313 -0.773690 21 1 0 -3.556293 -1.378055 -1.105913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1199235 0.7422468 0.4919871 Leave Link 202 at Tue Nov 11 02:58:27 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1594811050 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2095 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7815 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.567 Ang**2 GePol: Cavity volume = 203.835 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 02:58:28 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70864344414 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:59:29 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:59:29 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585731151469 Leave Link 401 at Tue Nov 11 02:59:33 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13487D-09 Emax= 0.82199D-09 E= -648.291325802629 DIIS: error= 9.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291325802629 IErMin= 1 ErrMin= 9.27D-04 ErrMax= 9.27D-04 EMaxC= 1.00D-01 BMatC= 3.99D-04 BMatP= 3.99D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=5.68D-03 OVMax= 7.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-04 CP: 1.00D+00 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.79838D-10 Emax= 0.65491D-09 E= -648.291878760853 Delta-E= -0.000552958224 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291878760853 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 8.78D-06 BMatP= 3.99D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.121D-01 0.988D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.121D-01 0.988D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=1.62D-03 DE=-5.53D-04 OVMax= 2.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.46D-05 CP: 1.00D+00 9.50D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.94272D-10 Emax= 0.53733D-09 E= -648.291859739396 Delta-E= 0.000019021458 Rises=F Damp=F DIIS: error= 4.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291878760853 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 4.15D-04 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 8.78D-06 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: -0.437D-02 0.677D+00 0.327D+00 Coeff-En: 0.000D+00 0.761D+00 0.239D+00 Coeff: -0.144D-02 0.733D+00 0.268D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.25D-03 DE= 1.90D-05 OVMax= 1.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.52D-06 CP: 1.00D+00 9.62D-01 3.75D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13680D-09 Emax= 0.73833D-09 E= -648.291885031573 Delta-E= -0.000025292177 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291885031573 IErMin= 4 ErrMin= 4.31D-05 ErrMax= 4.31D-05 EMaxC= 1.00D-01 BMatC= 5.63D-07 BMatP= 8.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-03 0.262D+00 0.113D+00 0.625D+00 Coeff: -0.212D-03 0.262D+00 0.113D+00 0.625D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=1.24D-04 DE=-2.53D-05 OVMax= 1.84D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 9.70D-01 3.49D-01 6.13D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12720D-09 Emax= 0.69822D-09 E= -648.291885388289 Delta-E= -0.000000356716 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291885388289 IErMin= 5 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 5.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-04 0.165D+00 0.711D-01 0.422D+00 0.341D+00 Coeff: 0.162D-04 0.165D+00 0.711D-01 0.422D+00 0.341D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=6.16D-05 DE=-3.57D-07 OVMax= 5.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.47D-07 CP: 1.00D+00 9.70D-01 3.49D-01 6.41D-01 4.06D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15729D-09 Emax= 0.87242D-09 E= -648.291885466287 Delta-E= -0.000000077998 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291885466287 IErMin= 6 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-05 0.650D-01 0.283D-01 0.169D+00 0.166D+00 0.571D+00 Coeff: 0.288D-05 0.650D-01 0.283D-01 0.169D+00 0.166D+00 0.571D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=1.23D-05 DE=-7.80D-08 OVMax= 1.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-07 CP: 1.00D+00 9.70D-01 3.50D-01 6.42D-01 4.19D-01 CP: 7.16D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13408D-09 Emax= 0.98375D-09 E= -648.291885466699 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291885466699 IErMin= 6 ErrMin= 1.90D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-05 0.194D-01 0.864D-02 0.514D-01 0.649D-01 0.452D+00 Coeff-Com: 0.404D+00 Coeff: -0.532D-05 0.194D-01 0.864D-02 0.514D-01 0.649D-01 0.452D+00 Coeff: 0.404D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=8.24D-06 DE=-4.11D-10 OVMax= 1.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.15D-08 CP: 1.00D+00 9.70D-01 3.50D-01 6.42D-01 4.14D-01 CP: 7.94D-01 4.90D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12404D-09 Emax= 0.81784D-09 E= -648.291885467485 Delta-E= -0.000000000786 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291885467485 IErMin= 8 ErrMin= 4.86D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 7.07D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-05 0.504D-02 0.232D-02 0.138D-01 0.226D-01 0.227D+00 Coeff-Com: 0.269D+00 0.460D+00 Coeff: -0.528D-05 0.504D-02 0.232D-02 0.138D-01 0.226D-01 0.227D+00 Coeff: 0.269D+00 0.460D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=2.28D-06 DE=-7.86D-10 OVMax= 1.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 9.70D-01 3.50D-01 6.42D-01 4.20D-01 CP: 8.00D-01 5.05D-01 5.48D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13568D-09 Emax= 0.80400D-09 E= -648.291885467596 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 5.07D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291885467596 IErMin= 9 ErrMin= 5.07D-08 ErrMax= 5.07D-08 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 7.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-05 0.128D-02 0.597D-03 0.367D-02 0.725D-02 0.861D-01 Coeff-Com: 0.111D+00 0.237D+00 0.554D+00 Coeff: -0.239D-05 0.128D-02 0.597D-03 0.367D-02 0.725D-02 0.861D-01 Coeff: 0.111D+00 0.237D+00 0.554D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.62D-09 MaxDP=3.27D-07 DE=-1.11D-10 OVMax= 6.20D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19183D-09 Emax= 0.66284D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291885468 A.U. after 9 cycles Convg = 0.9617D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417302447036D+02 PE=-3.072339215736D+03 EE= 1.003157604460D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272879 (a.u.) = -648.291885 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277352 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.71 0.005 -0.03 0.65 -0.25 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.70 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.023 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.13 0.112 -1.48 1.97 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.06 0.156 -3.13 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.29 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291885468 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:03:09 2003, MaxMem= 12582912 cpu: 215.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 03:03:31 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 03:03:31 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 03:04:01 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.34256270D-01-6.65778593D-02-7.17865890D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018724 0.000055204 0.000003253 2 6 0.000019509 -0.000050742 0.000019969 3 6 0.000082053 0.000015431 -0.000017168 4 6 -0.000187624 -0.000029647 0.000018411 5 6 0.000258103 -0.000161482 0.000149039 6 6 -0.000029343 0.000062578 -0.000078637 7 6 -0.000341195 0.000222634 0.000059045 8 8 0.000227547 -0.000176112 -0.000012548 9 8 0.000133660 0.000047860 -0.000053038 10 8 0.000005767 0.000186852 -0.000325219 11 6 -0.000208973 -0.000114132 0.000353614 12 8 -0.000026393 -0.000019045 -0.000062185 13 6 0.000119908 0.000014963 -0.000100495 14 1 0.000006889 0.000009146 -0.000014277 15 1 0.000021676 0.000004813 0.000027427 16 1 0.000017005 -0.000016196 0.000017375 17 1 -0.000016218 0.000022007 -0.000015935 18 1 -0.000015552 -0.000041004 -0.000007132 19 1 -0.000009201 -0.000015703 0.000017831 20 1 -0.000048756 -0.000027395 0.000024766 21 1 0.000009862 0.000009970 -0.000004094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353614 RMS 0.000113655 Leave Link 716 at Tue Nov 11 03:04:01 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000328015 RMS 0.000063057 Search for a local minimum. Step number 15 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 15 Eigenvalues --- 0.00233 0.00462 0.01061 0.01780 0.02053 Eigenvalues --- 0.02110 0.02126 0.02140 0.02144 0.02164 Eigenvalues --- 0.02175 0.02268 0.02765 0.04106 0.05499 Eigenvalues --- 0.07295 0.07454 0.07611 0.14849 0.15923 Eigenvalues --- 0.15989 0.15993 0.16006 0.16065 0.16185 Eigenvalues --- 0.16650 0.19789 0.21993 0.22351 0.24079 Eigenvalues --- 0.24550 0.25106 0.25157 0.26354 0.29682 Eigenvalues --- 0.32346 0.33592 0.34145 0.34227 0.34573 Eigenvalues --- 0.34927 0.34974 0.35011 0.35900 0.36013 Eigenvalues --- 0.40253 0.41553 0.43014 0.44633 0.45674 Eigenvalues --- 0.46331 0.48145 0.51700 0.52543 0.55843 Eigenvalues --- 0.93244 0.973991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.41532777D-06. Quartic linear search produced a step of 0.05144. Iteration 1 RMS(Cart)= 0.00511403 RMS(Int)= 0.00001866 Iteration 2 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65772 -0.00010 0.00000 -0.00036 -0.00036 2.65735 R2 2.65190 -0.00003 0.00000 -0.00004 -0.00004 2.65186 R3 2.08001 -0.00001 0.00000 0.00005 0.00005 2.08006 R4 2.64701 -0.00003 0.00000 0.00000 0.00000 2.64701 R5 2.07892 -0.00003 0.00000 -0.00007 -0.00007 2.07885 R6 2.67637 -0.00010 0.00000 -0.00036 -0.00036 2.67601 R7 2.07571 -0.00003 0.00000 -0.00009 -0.00009 2.07562 R8 2.68356 0.00009 0.00000 0.00061 0.00061 2.68417 R9 2.82611 0.00005 0.00000 0.00067 0.00067 2.82678 R10 2.65164 -0.00006 0.00000 -0.00016 -0.00016 2.65148 R11 2.62683 -0.00016 0.00000 -0.00092 -0.00092 2.62590 R12 2.07815 -0.00003 0.00000 -0.00009 -0.00009 2.07806 R13 2.55786 -0.00030 -0.00001 -0.00174 -0.00175 2.55611 R14 2.31704 0.00013 0.00000 0.00044 0.00044 2.31749 R15 1.86041 -0.00004 0.00000 -0.00002 -0.00002 1.86040 R16 2.61702 -0.00033 -0.00001 -0.00187 -0.00188 2.61514 R17 2.29354 0.00006 0.00000 0.00029 0.00029 2.29383 R18 2.83874 0.00004 0.00000 0.00013 0.00013 2.83888 R19 2.08588 -0.00002 0.00000 -0.00017 -0.00018 2.08570 R20 2.09594 -0.00001 0.00000 0.00001 0.00001 2.09596 R21 2.09125 0.00000 0.00000 0.00009 0.00009 2.09133 A1 2.09426 0.00001 0.00000 -0.00003 -0.00003 2.09423 A2 2.10107 -0.00001 0.00000 -0.00002 -0.00003 2.10105 A3 2.08786 0.00000 0.00000 0.00005 0.00005 2.08791 A4 2.09007 -0.00001 0.00000 -0.00013 -0.00013 2.08994 A5 2.10058 0.00000 0.00000 0.00009 0.00009 2.10067 A6 2.09253 0.00001 0.00000 0.00005 0.00005 2.09258 A7 2.11849 0.00002 0.00000 0.00028 0.00028 2.11876 A8 2.09529 0.00000 0.00000 -0.00014 -0.00014 2.09515 A9 2.06941 -0.00002 0.00000 -0.00014 -0.00014 2.06927 A10 2.05732 0.00001 0.00000 -0.00003 -0.00002 2.05730 A11 2.10038 -0.00007 0.00000 -0.00035 -0.00035 2.10003 A12 2.12511 0.00006 0.00000 0.00040 0.00040 2.12551 A13 2.10990 -0.00007 0.00000 -0.00046 -0.00046 2.10944 A14 2.12674 0.00004 -0.00001 0.00032 0.00031 2.12705 A15 2.04458 0.00004 0.00001 0.00026 0.00027 2.04485 A16 2.09629 0.00004 0.00000 0.00039 0.00039 2.09668 A17 2.11681 -0.00002 0.00000 -0.00022 -0.00022 2.11660 A18 2.07007 -0.00002 0.00000 -0.00017 -0.00017 2.06990 A19 1.95981 -0.00004 0.00000 0.00033 0.00033 1.96015 A20 2.19375 0.00004 0.00000 -0.00009 -0.00010 2.19365 A21 2.12962 0.00001 0.00000 -0.00023 -0.00023 2.12939 A22 1.86507 -0.00001 0.00000 0.00066 0.00066 1.86573 A23 2.07178 0.00003 0.00000 0.00091 0.00091 2.07269 A24 2.13833 -0.00006 0.00000 -0.00023 -0.00023 2.13809 A25 1.92391 0.00008 0.00000 0.00055 0.00055 1.92447 A26 2.22090 -0.00002 0.00000 -0.00031 -0.00031 2.22058 A27 1.91880 0.00003 0.00000 0.00067 0.00067 1.91947 A28 1.88818 -0.00006 0.00000 -0.00092 -0.00092 1.88726 A29 1.93670 0.00001 0.00000 0.00006 0.00006 1.93676 A30 1.90880 0.00004 0.00001 0.00080 0.00081 1.90961 A31 1.93292 -0.00001 0.00000 -0.00010 -0.00010 1.93282 A32 1.87727 -0.00001 0.00000 -0.00054 -0.00055 1.87672 D1 -0.00707 0.00001 0.00001 0.00113 0.00115 -0.00593 D2 3.13929 0.00000 0.00001 0.00049 0.00050 3.13979 D3 3.13531 0.00002 0.00001 0.00148 0.00149 3.13680 D4 -0.00151 0.00001 0.00001 0.00084 0.00085 -0.00067 D5 -0.00013 0.00000 0.00000 0.00049 0.00049 0.00036 D6 3.13726 0.00001 -0.00001 0.00050 0.00049 3.13775 D7 3.14068 -0.00001 0.00000 0.00015 0.00014 3.14082 D8 -0.00512 0.00000 -0.00001 0.00015 0.00015 -0.00498 D9 0.00936 -0.00001 0.00000 -0.00117 -0.00118 0.00818 D10 -3.13255 -0.00001 -0.00001 -0.00113 -0.00114 -3.13369 D11 -3.13698 0.00000 0.00000 -0.00054 -0.00054 -3.13751 D12 0.00430 0.00000 -0.00001 -0.00049 -0.00050 0.00380 D13 -0.00429 0.00000 -0.00001 -0.00040 -0.00041 -0.00470 D14 -3.11697 -0.00003 -0.00005 -0.00147 -0.00152 -3.11849 D15 3.13762 0.00000 -0.00001 -0.00044 -0.00044 3.13717 D16 0.02493 -0.00003 -0.00004 -0.00151 -0.00155 0.02338 D17 -0.00303 0.00002 0.00002 0.00204 0.00206 -0.00097 D18 -3.07536 -0.00001 0.00002 -0.00007 -0.00006 -3.07542 D19 3.10922 0.00004 0.00005 0.00312 0.00317 3.11239 D20 0.03689 0.00001 0.00005 0.00100 0.00106 0.03794 D21 0.09182 -0.00004 0.00008 -0.01243 -0.01235 0.07947 D22 -3.05260 0.00006 0.00010 -0.01051 -0.01041 -3.06300 D23 -3.01971 -0.00007 0.00005 -0.01354 -0.01350 -3.03321 D24 0.11905 0.00003 0.00007 -0.01162 -0.01155 0.10750 D25 0.00523 -0.00002 -0.00001 -0.00211 -0.00212 0.00311 D26 -3.13227 -0.00002 -0.00001 -0.00211 -0.00212 -3.13439 D27 3.08071 0.00001 -0.00001 -0.00009 -0.00010 3.08062 D28 -0.05678 0.00001 -0.00001 -0.00009 -0.00010 -0.05689 D29 -1.34530 -0.00008 -0.00011 0.00300 0.00289 -1.34242 D30 1.86308 -0.00010 -0.00011 0.00099 0.00088 1.86396 D31 -3.12850 0.00005 0.00003 0.00021 0.00025 -3.12825 D32 0.01581 -0.00004 0.00001 -0.00163 -0.00162 0.01419 D33 -0.13621 0.00002 0.00001 0.00038 0.00040 -0.13581 D34 3.01545 0.00002 0.00000 -0.00028 -0.00027 3.01518 D35 2.89462 0.00000 0.00006 -0.00116 -0.00110 2.89352 D36 -1.30515 0.00003 0.00007 -0.00035 -0.00029 -1.30544 D37 0.75033 -0.00001 0.00006 -0.00153 -0.00147 0.74886 D38 -0.23631 0.00001 0.00005 -0.00186 -0.00181 -0.23812 D39 1.84711 0.00004 0.00006 -0.00105 -0.00100 1.84611 D40 -2.38059 0.00000 0.00005 -0.00223 -0.00218 -2.38278 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.023738 0.001800 NO RMS Displacement 0.005113 0.001200 NO Predicted change in Energy=-2.933874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 03:04:01 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942254 -2.319469 0.103233 2 6 0 -2.797518 -1.258023 -0.242139 3 6 0 -2.302505 0.052004 -0.271364 4 6 0 -0.948583 0.335949 0.031232 5 6 0 -0.102226 -0.752276 0.373259 6 6 0 -0.596766 -2.064824 0.409947 7 6 0 -0.452458 1.747114 0.021482 8 8 0 -1.445246 2.638889 -0.199273 9 8 0 0.710448 2.097784 0.190737 10 8 0 1.218727 -0.561078 0.759816 11 6 0 2.163905 -0.286051 -0.212865 12 8 0 1.913750 -0.340674 -1.399395 13 6 0 3.480443 0.058231 0.423539 14 1 0 -2.321297 -3.352414 0.133887 15 1 0 -3.852892 -1.450931 -0.485340 16 1 0 -2.968035 0.885620 -0.533221 17 1 0 0.089605 -2.878372 0.686162 18 1 0 -1.031945 3.532407 -0.201919 19 1 0 4.284244 0.026802 -0.332160 20 1 0 3.405183 1.083757 0.839238 21 1 0 3.705266 -0.626262 1.263586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406210 0.000000 3 C 2.427754 1.400736 0.000000 4 C 2.836161 2.456428 1.416084 0.000000 5 C 2.432018 2.810533 2.429739 1.420400 0.000000 6 C 1.403302 2.432993 2.802622 2.455791 1.403103 7 C 4.331660 3.820949 2.526229 1.495869 2.548207 8 O 4.992378 4.125093 2.726181 2.367137 3.692085 9 O 5.153311 4.873874 3.671054 2.425260 2.969275 10 O 3.676254 4.197603 3.719983 2.456160 1.389568 11 C 4.592956 5.055819 4.479567 3.183402 2.386683 12 O 4.587187 4.937288 4.382175 3.270698 2.715856 13 C 5.929730 6.448910 5.824553 4.455031 3.673549 14 H 1.100721 2.180517 3.428504 3.936864 3.426703 15 H 2.179751 1.100080 2.169862 3.448884 3.910602 16 H 3.424894 2.170025 1.098369 2.167702 3.423050 17 H 2.186464 3.438423 3.902069 3.440730 2.157543 18 H 5.930113 5.105593 3.705719 3.206034 4.421959 19 H 6.668120 7.197932 6.587077 5.254531 4.510620 20 H 6.381123 6.717649 5.905561 4.490809 3.986235 21 H 6.008981 6.704665 6.237742 4.909466 3.912232 6 7 8 9 10 6 C 0.000000 7 C 3.834397 0.000000 8 O 4.818296 1.352635 0.000000 9 O 4.368543 1.226362 2.256527 0.000000 10 O 2.383207 2.943764 4.272750 2.766179 0.000000 11 C 3.342638 3.321752 4.645581 2.821011 1.383874 12 O 3.542471 3.460736 4.647681 3.150006 2.278997 13 C 4.596866 4.299033 5.595543 3.447731 2.368962 14 H 2.169817 5.432346 6.064170 6.236935 4.551386 15 H 3.432311 4.695457 4.754495 5.820183 5.297507 16 H 3.900974 2.716247 2.346137 3.940138 4.614526 17 H 1.099663 4.704333 5.794819 5.039149 2.578797 18 H 5.647367 1.890234 0.984479 2.290907 4.769390 19 H 5.361891 5.051819 6.298230 4.163461 3.306872 20 H 5.110132 3.998770 5.198423 2.951339 2.737221 21 H 4.615803 4.945948 6.271279 4.188123 2.537895 11 12 13 14 15 11 C 0.000000 12 O 1.213843 0.000000 13 C 1.502269 2.436543 0.000000 14 H 5.444249 5.418224 6.736214 0.000000 15 H 6.134577 5.943259 7.541978 2.518901 0.000000 16 H 5.273732 5.107434 6.571364 4.338690 2.498947 17 H 3.439636 3.757255 4.493372 2.518366 4.353537 18 H 4.979378 5.011171 5.729114 7.012557 5.733387 19 H 2.146612 2.625503 1.103705 7.434343 8.271647 20 H 2.126985 3.043822 1.109132 7.278029 7.801206 21 H 2.161353 3.222198 1.106686 6.710260 7.801575 16 17 18 19 20 16 H 0.000000 17 H 5.000369 0.000000 18 H 3.296011 6.568459 0.000000 19 H 7.305719 5.203077 6.369309 0.000000 20 H 6.522331 5.168652 5.173780 1.806122 0.000000 21 H 7.074408 4.298654 6.471739 1.818822 1.787257 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336549 -1.930998 -0.050120 2 6 0 2.985601 -0.711171 0.210994 3 6 0 2.254503 0.483450 0.190081 4 6 0 0.864466 0.493023 -0.080103 5 6 0 0.229263 -0.751225 -0.336811 6 6 0 0.960190 -1.948830 -0.323203 7 6 0 0.112836 1.785543 -0.125590 8 8 0 0.925755 2.857451 0.015116 9 8 0 -1.098936 1.903651 -0.272641 10 8 0 -1.113025 -0.831254 -0.687180 11 6 0 -2.069316 -0.682140 0.301951 12 8 0 -1.784861 -0.621956 1.480458 13 6 0 -3.441998 -0.625344 -0.305775 14 1 0 2.901764 -2.875474 -0.040841 15 1 0 4.063972 -0.690336 0.427461 16 1 0 2.757968 1.439774 0.385993 17 1 0 0.432152 -2.890159 -0.533759 18 1 0 0.352379 3.657202 -0.013811 19 1 0 -4.207205 -0.762841 0.477626 20 1 0 -3.570462 0.371052 -0.775738 21 1 0 -3.554600 -1.386194 -1.101503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1202900 0.7424243 0.4921403 Leave Link 202 at Tue Nov 11 03:04:02 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.2432671678 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2096 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7824 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.556 Ang**2 GePol: Cavity volume = 203.827 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 459 Leave Link 301 at Tue Nov 11 03:04:03 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70833761401 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 03:05:03 2003, MaxMem= 12582912 cpu: 59.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:05:04 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.586466627581 Leave Link 401 at Tue Nov 11 03:05:07 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13098D-09 Emax= 0.67374D-09 E= -648.291734014411 DIIS: error= 4.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291734014411 IErMin= 1 ErrMin= 4.50D-04 ErrMax= 4.50D-04 EMaxC= 1.00D-01 BMatC= 9.71D-05 BMatP= 9.71D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.88D-05 MaxDP=2.73D-03 OVMax= 3.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.88D-05 CP: 1.00D+00 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12320D-09 Emax= 0.66529D-09 E= -648.291880535924 Delta-E= -0.000146521513 Rises=F Damp=F DIIS: error= 8.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291880535924 IErMin= 2 ErrMin= 8.13D-05 ErrMax= 8.13D-05 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 9.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-02 0.996D+00 Coeff: 0.411D-02 0.996D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=3.09D-04 DE=-1.47D-04 OVMax= 5.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.98D-06 CP: 1.00D+00 9.57D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12733D-09 Emax= 0.79803D-09 E= -648.291879669965 Delta-E= 0.000000865959 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291880535924 IErMin= 3 ErrMin= 7.21D-05 ErrMax= 7.21D-05 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.580D+00 0.423D+00 Coeff: -0.308D-02 0.580D+00 0.423D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.78D-06 MaxDP=4.08D-04 DE= 8.66D-07 OVMax= 6.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.41D-06 CP: 1.00D+00 9.67D-01 3.13D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.89685D-10 Emax= 0.61177D-09 E= -648.291881002475 Delta-E= -0.000001332510 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291881002475 IErMin= 4 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 7.67D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03 0.248D+00 0.335D+00 0.417D+00 Coeff: 0.122D-03 0.248D+00 0.335D+00 0.417D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=1.87D-04 DE=-1.33D-06 OVMax= 2.62D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.52D-07 CP: 1.00D+00 9.71D-01 4.62D-01 4.44D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16865D-09 Emax= 0.71595D-09 E= -648.291881593582 Delta-E= -0.000000591108 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291881593582 IErMin= 5 ErrMin= 6.12D-06 ErrMax= 6.12D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 7.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03 0.153D+00 0.216D+00 0.277D+00 0.354D+00 Coeff: 0.179D-03 0.153D+00 0.216D+00 0.277D+00 0.354D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=2.24D-05 DE=-5.91D-07 OVMax= 4.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.15D-07 CP: 1.00D+00 9.71D-01 4.68D-01 4.59D-01 3.93D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11812D-09 Emax= 0.68401D-09 E= -648.291881609251 Delta-E= -0.000000015668 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291881609251 IErMin= 6 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 5.94D-10 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-04 0.368D-01 0.554D-01 0.693D-01 0.176D+00 0.663D+00 Coeff: 0.326D-04 0.368D-01 0.554D-01 0.693D-01 0.176D+00 0.663D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=4.96D-06 DE=-1.57D-08 OVMax= 1.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 9.71D-01 4.69D-01 4.57D-01 4.56D-01 CP: 6.56D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14097D-09 Emax= 0.71693D-09 E= -648.291881609669 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 6.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291881609669 IErMin= 7 ErrMin= 6.59D-07 ErrMax= 6.59D-07 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 5.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-05 0.116D-01 0.187D-01 0.227D-01 0.848D-01 0.437D+00 Coeff-Com: 0.426D+00 Coeff: -0.283D-05 0.116D-01 0.187D-01 0.227D-01 0.848D-01 0.437D+00 Coeff: 0.426D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=2.54D-06 DE=-4.18D-10 OVMax= 5.91D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 9.71D-01 4.70D-01 4.56D-01 4.50D-01 CP: 7.35D-01 4.24D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.25960D-09 Emax= 0.81390D-09 E= -648.291881609811 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291881609811 IErMin= 8 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 8.60D-12 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-05 0.440D-02 0.743D-02 0.889D-02 0.392D-01 0.222D+00 Coeff-Com: 0.263D+00 0.455D+00 Coeff: -0.519D-05 0.440D-02 0.743D-02 0.889D-02 0.392D-01 0.222D+00 Coeff: 0.263D+00 0.455D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=5.55D-07 DE=-1.43D-10 OVMax= 9.72D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 7.67D-09 CP: 1.00D+00 9.71D-01 4.70D-01 4.56D-01 4.54D-01 CP: 7.34D-01 4.69D-01 5.50D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12633D-09 Emax= 0.44331D-09 E= -648.291881609729 Delta-E= 0.000000000082 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -648.291881609811 IErMin= 9 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 8.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-05 0.132D-02 0.231D-02 0.279D-02 0.138D-01 0.829D-01 Coeff-Com: 0.107D+00 0.255D+00 0.535D+00 Coeff: -0.241D-05 0.132D-02 0.231D-02 0.279D-02 0.138D-01 0.829D-01 Coeff: 0.107D+00 0.255D+00 0.535D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.87D-09 MaxDP=1.36D-07 DE= 8.23D-11 OVMax= 2.02D-07 QIter: Polarization charges converged after 11 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16683D-09 Emax= 0.62656D-09 Error on total polarization charges = 0.01982 SCF Done: E(RB-VWN5+P8) = -648.291881610 A.U. after 9 cycles Convg = 0.3869D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417327289331D+02 PE=-3.072506652770D+03 EE= 1.003238775060D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272870 (a.u.) = -648.291882 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277353 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.71 0.005 -0.03 0.65 -0.25 5 C5 2.80 0.000 0.00 0.60 -0.26 6 C6 9.70 0.003 -0.11 1.60 -0.88 7 C7 6.60 -0.022 0.01 1.21 -0.72 8 O8 10.99 0.044 -0.30 1.75 -1.26 9 O9 10.12 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.04 -0.009 -0.01 0.77 -0.27 12 O12 14.03 0.156 -3.13 2.33 -1.53 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.92 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.34 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291881610 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:08:40 2003, MaxMem= 12582912 cpu: 211.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 03:09:02 2003, MaxMem= 12582912 cpu: 22.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 03:09:02 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 03:09:32 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.35822133D-01-6.79900771D-02-7.12218221D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015313 -0.000036660 0.000007705 2 6 -0.000015141 0.000003708 -0.000009952 3 6 -0.000013179 0.000020724 -0.000039773 4 6 0.000054077 0.000018799 0.000134355 5 6 -0.000159962 0.000020387 -0.000130112 6 6 0.000032339 -0.000003610 0.000006815 7 6 0.000315927 -0.000130126 -0.000012807 8 8 -0.000279411 0.000166846 -0.000016161 9 8 -0.000058348 -0.000100531 -0.000019554 10 8 -0.000013937 0.000103112 0.000193132 11 6 0.000065089 -0.000025461 -0.000134971 12 8 0.000042082 -0.000013527 -0.000033357 13 6 -0.000001981 -0.000036909 0.000066547 14 1 0.000025074 0.000025480 0.000006857 15 1 0.000001558 0.000004675 0.000015614 16 1 -0.000005226 0.000002239 0.000008450 17 1 0.000003307 -0.000003779 0.000016773 18 1 0.000012506 -0.000046967 0.000011092 19 1 -0.000011726 0.000024861 -0.000026358 20 1 0.000018496 0.000000936 -0.000010680 21 1 0.000003769 0.000005804 -0.000033614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315927 RMS 0.000079098 Leave Link 716 at Tue Nov 11 03:09:32 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000275192 RMS 0.000048245 Search for a local minimum. Step number 16 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 Trust test=-1.31D+01 RLast= 2.56D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.89606. Iteration 1 RMS(Cart)= 0.00458079 RMS(Int)= 0.00001496 Iteration 2 RMS(Cart)= 0.00001886 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65735 0.00003 0.00033 0.00000 0.00033 2.65768 R2 2.65186 0.00001 0.00004 0.00000 0.00004 2.65189 R3 2.08006 -0.00003 -0.00005 0.00000 -0.00005 2.08001 R4 2.64701 0.00001 0.00000 0.00000 0.00000 2.64701 R5 2.07885 -0.00001 0.00006 0.00000 0.00006 2.07891 R6 2.67601 0.00002 0.00033 0.00000 0.00033 2.67634 R7 2.07562 0.00000 0.00008 0.00000 0.00008 2.07570 R8 2.68417 -0.00010 -0.00055 0.00000 -0.00055 2.68362 R9 2.82678 -0.00011 -0.00060 0.00000 -0.00060 2.82618 R10 2.65148 -0.00001 0.00015 0.00000 0.00015 2.65163 R11 2.62590 0.00012 0.00083 0.00000 0.00083 2.62673 R12 2.07806 0.00001 0.00008 0.00000 0.00008 2.07814 R13 2.55611 0.00028 0.00157 0.00000 0.00157 2.55768 R14 2.31749 -0.00009 -0.00040 0.00000 -0.00040 2.31709 R15 1.86040 -0.00004 0.00001 0.00000 0.00001 1.86041 R16 2.61514 0.00017 0.00168 0.00000 0.00168 2.61683 R17 2.29383 0.00002 -0.00026 0.00000 -0.00026 2.29357 R18 2.83888 0.00001 -0.00012 0.00000 -0.00012 2.83876 R19 2.08570 0.00000 0.00016 0.00000 0.00016 2.08586 R20 2.09596 0.00000 -0.00001 0.00000 -0.00001 2.09594 R21 2.09133 -0.00002 -0.00008 0.00000 -0.00008 2.09126 A1 2.09423 0.00000 0.00003 0.00000 0.00003 2.09426 A2 2.10105 0.00002 0.00002 0.00000 0.00002 2.10107 A3 2.08791 -0.00001 -0.00005 0.00000 -0.00005 2.08786 A4 2.08994 -0.00001 0.00012 0.00000 0.00012 2.09006 A5 2.10067 0.00001 -0.00008 0.00000 -0.00008 2.10059 A6 2.09258 0.00000 -0.00004 0.00000 -0.00004 2.09253 A7 2.11876 -0.00003 -0.00025 0.00000 -0.00025 2.11852 A8 2.09515 0.00001 0.00013 0.00000 0.00013 2.09527 A9 2.06927 0.00001 0.00012 0.00000 0.00012 2.06940 A10 2.05730 0.00003 0.00002 0.00000 0.00002 2.05732 A11 2.10003 0.00003 0.00031 0.00000 0.00031 2.10034 A12 2.12551 -0.00006 -0.00036 0.00000 -0.00036 2.12515 A13 2.10944 0.00002 0.00041 0.00000 0.00041 2.10985 A14 2.12705 -0.00001 -0.00028 0.00000 -0.00028 2.12677 A15 2.04485 -0.00001 -0.00024 0.00000 -0.00024 2.04461 A16 2.09668 -0.00002 -0.00035 0.00000 -0.00035 2.09633 A17 2.11660 0.00001 0.00020 0.00000 0.00020 2.11679 A18 2.06990 0.00001 0.00015 0.00000 0.00015 2.07005 A19 1.96015 -0.00004 -0.00030 0.00000 -0.00030 1.95985 A20 2.19365 -0.00007 0.00009 0.00000 0.00009 2.19374 A21 2.12939 0.00011 0.00021 0.00000 0.00021 2.12960 A22 1.86573 -0.00006 -0.00060 0.00000 -0.00060 1.86514 A23 2.07269 0.00006 -0.00081 0.00000 -0.00081 2.07188 A24 2.13809 0.00007 0.00021 0.00000 0.00021 2.13830 A25 1.92447 -0.00004 -0.00050 0.00000 -0.00050 1.92397 A26 2.22058 -0.00003 0.00028 0.00000 0.00028 2.22086 A27 1.91947 -0.00003 -0.00060 0.00000 -0.00060 1.91887 A28 1.88726 0.00002 0.00083 0.00000 0.00083 1.88809 A29 1.93676 0.00001 -0.00005 0.00000 -0.00005 1.93671 A30 1.90961 -0.00001 -0.00072 0.00000 -0.00072 1.90889 A31 1.93282 0.00001 0.00009 0.00000 0.00009 1.93291 A32 1.87672 0.00000 0.00049 0.00000 0.00049 1.87721 D1 -0.00593 0.00000 -0.00103 0.00000 -0.00103 -0.00696 D2 3.13979 0.00001 -0.00045 0.00000 -0.00045 3.13934 D3 3.13680 -0.00001 -0.00134 0.00000 -0.00134 3.13547 D4 -0.00067 0.00000 -0.00076 0.00000 -0.00076 -0.00143 D5 0.00036 -0.00001 -0.00043 0.00000 -0.00043 -0.00008 D6 3.13775 -0.00001 -0.00044 0.00000 -0.00044 3.13731 D7 3.14082 0.00000 -0.00013 0.00000 -0.00013 3.14069 D8 -0.00498 -0.00001 -0.00013 0.00000 -0.00013 -0.00511 D9 0.00818 0.00000 0.00106 0.00000 0.00106 0.00924 D10 -3.13369 0.00001 0.00102 0.00000 0.00102 -3.13267 D11 -3.13751 0.00000 0.00048 0.00000 0.00048 -3.13703 D12 0.00380 0.00000 0.00045 0.00000 0.00045 0.00425 D13 -0.00470 0.00000 0.00036 0.00000 0.00036 -0.00433 D14 -3.11849 0.00000 0.00136 0.00000 0.00136 -3.11713 D15 3.13717 0.00000 0.00040 0.00000 0.00040 3.13757 D16 0.02338 -0.00001 0.00139 0.00000 0.00139 0.02477 D17 -0.00097 -0.00001 -0.00184 0.00000 -0.00184 -0.00282 D18 -3.07542 0.00002 0.00005 0.00000 0.00005 -3.07537 D19 3.11239 0.00000 -0.00284 0.00000 -0.00284 3.10955 D20 0.03794 0.00003 -0.00095 0.00000 -0.00095 0.03700 D21 0.07947 0.00006 0.01107 0.00000 0.01107 0.09054 D22 -3.06300 0.00002 0.00932 0.00000 0.00932 -3.05368 D23 -3.03321 0.00005 0.01210 0.00000 0.01210 -3.02112 D24 0.10750 0.00001 0.01035 0.00000 0.01035 0.11785 D25 0.00311 0.00002 0.00190 0.00000 0.00190 0.00501 D26 -3.13439 0.00002 0.00190 0.00000 0.00190 -3.13249 D27 3.08062 -0.00001 0.00009 0.00000 0.00009 3.08070 D28 -0.05689 -0.00001 0.00009 0.00000 0.00009 -0.05679 D29 -1.34242 -0.00008 -0.00259 0.00000 -0.00259 -1.34500 D30 1.86396 -0.00005 -0.00079 0.00000 -0.00079 1.86317 D31 -3.12825 -0.00003 -0.00022 0.00000 -0.00022 -3.12847 D32 0.01419 0.00001 0.00145 0.00000 0.00145 0.01564 D33 -0.13581 0.00001 -0.00036 0.00000 -0.00036 -0.13617 D34 3.01518 0.00002 0.00024 0.00000 0.00024 3.01542 D35 2.89352 0.00001 0.00099 0.00000 0.00099 2.89450 D36 -1.30544 -0.00001 0.00026 0.00000 0.00026 -1.30518 D37 0.74886 0.00002 0.00132 0.00000 0.00132 0.75018 D38 -0.23812 0.00002 0.00162 0.00000 0.00162 -0.23650 D39 1.84611 0.00000 0.00089 0.00000 0.00089 1.84700 D40 -2.38278 0.00002 0.00196 0.00000 0.00196 -2.38082 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.021267 0.001800 NO RMS Displacement 0.004582 0.001200 NO Predicted change in Energy=-3.126781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 03:09:32 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942169 -2.319084 0.104036 2 6 0 -2.797003 -1.258175 -0.244740 3 6 0 -2.302298 0.051946 -0.274979 4 6 0 -0.948543 0.336290 0.028794 5 6 0 -0.102571 -0.751350 0.372433 6 6 0 -0.597025 -2.063931 0.411929 7 6 0 -0.452527 1.747162 0.019827 8 8 0 -1.448197 2.640082 -0.188019 9 8 0 0.711481 2.097263 0.180950 10 8 0 1.218327 -0.559252 0.760300 11 6 0 2.164744 -0.287601 -0.213392 12 8 0 1.915628 -0.346497 -1.399794 13 6 0 3.480727 0.058104 0.423238 14 1 0 -2.321383 -3.351877 0.136704 15 1 0 -3.851998 -1.451654 -0.489276 16 1 0 -2.967682 0.885200 -0.538535 17 1 0 0.088985 -2.876802 0.691184 18 1 0 -1.034636 3.533487 -0.190874 19 1 0 4.284738 0.024796 -0.332280 20 1 0 3.406256 1.084791 0.836187 21 1 0 3.704995 -0.624709 1.264746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406383 0.000000 3 C 2.427989 1.400737 0.000000 4 C 2.836188 2.456409 1.416257 0.000000 5 C 2.431861 2.810291 2.429655 1.420111 0.000000 6 C 1.403322 2.433178 2.802986 2.455894 1.403180 7 C 4.331337 3.820813 2.526325 1.495551 2.547423 8 O 4.992257 4.125397 2.726811 2.367302 3.691426 9 O 5.152853 4.873360 3.670703 2.424842 2.968828 10 O 3.676470 4.197794 3.720237 2.456099 1.390005 11 C 4.592866 5.055880 4.480351 3.184407 2.387252 12 O 4.586414 4.937022 4.383476 3.272695 2.716215 13 C 5.929647 6.448928 5.825026 4.455492 3.673939 14 H 1.100696 2.180665 3.428681 3.936865 3.426577 15 H 2.179886 1.100113 2.169863 3.448941 3.910393 16 H 3.425202 2.170139 1.098413 2.167969 3.423013 17 H 2.186636 3.438725 3.902470 3.440811 2.157740 18 H 5.929855 5.105768 3.706099 3.205891 4.421073 19 H 6.667722 7.197550 6.587341 5.254962 4.510821 20 H 6.381854 6.718505 5.906695 4.491815 3.987273 21 H 6.009045 6.704909 6.238284 4.909838 3.912777 6 7 8 9 10 6 C 0.000000 7 C 3.833935 0.000000 8 O 4.817901 1.353464 0.000000 9 O 4.368189 1.226152 2.257211 0.000000 10 O 2.383470 2.942720 4.271463 2.765793 0.000000 11 C 3.342715 3.323366 4.650302 2.820470 1.384765 12 O 3.541941 3.465096 4.658687 3.149712 2.279803 13 C 4.596872 4.299552 5.597727 3.447549 2.369218 14 H 2.169783 5.431987 6.063948 6.236453 4.551612 15 H 3.432477 4.695531 4.755136 5.819739 5.297737 16 H 3.901380 2.716754 2.347617 3.939924 4.614768 17 H 1.099706 4.703722 5.794129 5.038766 2.578998 18 H 5.646766 1.890556 0.984487 2.291270 4.767713 19 H 5.361738 5.052940 6.302942 4.162534 3.307222 20 H 5.110842 3.999423 5.199389 2.952328 2.737822 21 H 4.615847 4.945765 6.270947 4.188659 2.538162 11 12 13 14 15 11 C 0.000000 12 O 1.213704 0.000000 13 C 1.502206 2.436531 0.000000 14 H 5.444050 5.417138 6.736063 0.000000 15 H 6.134518 5.942720 7.541944 2.519024 0.000000 16 H 5.274749 5.109360 6.571992 4.338948 2.499065 17 H 3.439622 3.756495 4.493260 2.518534 4.353835 18 H 4.983698 5.021934 5.730962 7.012222 5.733952 19 H 2.146183 2.624906 1.103788 7.433888 8.271096 20 H 2.127540 3.044695 1.109126 7.278677 7.802093 21 H 2.161228 3.221647 1.106646 6.710228 7.801832 16 17 18 19 20 16 H 0.000000 17 H 5.000808 0.000000 18 H 3.297114 6.567523 0.000000 19 H 7.306191 5.202989 6.373904 0.000000 20 H 6.523556 5.169094 5.174214 1.805723 0.000000 21 H 7.075046 4.298422 6.470976 1.818914 1.787540 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333855 -1.933495 -0.052247 2 6 0 2.984175 -0.715159 0.213563 3 6 0 2.254953 0.480639 0.194448 4 6 0 0.865077 0.492618 -0.077369 5 6 0 0.228563 -0.750022 -0.337005 6 6 0 0.957777 -1.948798 -0.326997 7 6 0 0.115294 1.785846 -0.122749 8 8 0 0.931877 2.857505 0.006099 9 8 0 -1.097061 1.905354 -0.261900 10 8 0 -1.113862 -0.827177 -0.689223 11 6 0 -2.070836 -0.681151 0.300956 12 8 0 -1.786905 -0.626747 1.479727 13 6 0 -3.442975 -0.620553 -0.307472 14 1 0 2.897924 -2.878648 -0.045629 15 1 0 4.062269 -0.696475 0.431764 16 1 0 2.759568 1.435849 0.393063 17 1 0 0.428731 -2.888693 -0.541614 18 1 0 0.359325 3.657882 -0.022096 19 1 0 -4.208470 -0.759618 0.475488 20 1 0 -3.570913 0.377562 -0.773903 21 1 0 -3.556120 -1.378898 -1.105454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1199618 0.7422653 0.4920027 Leave Link 202 at Tue Nov 11 03:09:33 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1682283687 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2094 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7815 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.562 Ang**2 GePol: Cavity volume = 203.835 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 03:09:34 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70861151788 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 03:10:35 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:10:35 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585809988971 Leave Link 401 at Tue Nov 11 03:10:39 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14300D-09 Emax= 0.95192D-09 E= -648.291767113379 DIIS: error= 3.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291767113379 IErMin= 1 ErrMin= 3.95D-04 ErrMax= 3.95D-04 EMaxC= 1.00D-01 BMatC= 7.80D-05 BMatP= 7.80D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=2.45D-03 OVMax= 3.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.95D-05 CP: 1.00D+00 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10822D-09 Emax= 0.70353D-09 E= -648.291884751294 Delta-E= -0.000117637915 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291884751294 IErMin= 2 ErrMin= 7.07D-05 ErrMax= 7.07D-05 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 7.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-02 0.995D+00 Coeff: 0.494D-02 0.995D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.86D-06 MaxDP=2.58D-04 DE=-1.18D-04 OVMax= 4.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.24D-06 CP: 1.00D+00 9.57D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11576D-09 Emax= 0.62418D-09 E= -648.291883950495 Delta-E= 0.000000800799 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291884751294 IErMin= 3 ErrMin= 6.09D-05 ErrMax= 6.09D-05 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.586D+00 0.417D+00 Coeff: -0.324D-02 0.586D+00 0.417D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.02D-06 MaxDP=3.39D-04 DE= 8.01D-07 OVMax= 5.47D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.79D-06 CP: 1.00D+00 9.67D-01 3.11D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11555D-09 Emax= 0.60473D-09 E= -648.291885189001 Delta-E= -0.000001238506 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291885189001 IErMin= 4 ErrMin= 4.23D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-04 0.250D+00 0.323D+00 0.426D+00 Coeff: 0.613D-04 0.250D+00 0.323D+00 0.426D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=1.59D-04 DE=-1.24D-06 OVMax= 2.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.54D-07 CP: 1.00D+00 9.71D-01 4.51D-01 4.47D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15913D-09 Emax= 0.80094D-09 E= -648.291885627846 Delta-E= -0.000000438846 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291885627846 IErMin= 5 ErrMin= 6.58D-06 ErrMax= 6.58D-06 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 5.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03 0.155D+00 0.211D+00 0.291D+00 0.342D+00 Coeff: 0.183D-03 0.155D+00 0.211D+00 0.291D+00 0.342D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=2.38D-05 DE=-4.39D-07 OVMax= 3.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 9.71D-01 4.58D-01 4.70D-01 3.73D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11525D-09 Emax= 0.76673D-09 E= -648.291885645440 Delta-E= -0.000000017594 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291885645440 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-04 0.383D-01 0.555D-01 0.746D-01 0.154D+00 0.677D+00 Coeff: 0.343D-04 0.383D-01 0.555D-01 0.746D-01 0.154D+00 0.677D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=4.86D-06 DE=-1.76D-08 OVMax= 1.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 9.71D-01 4.59D-01 4.68D-01 4.25D-01 CP: 6.61D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13541D-09 Emax= 0.61601D-09 E= -648.291885645652 Delta-E= -0.000000000212 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291885645652 IErMin= 7 ErrMin= 6.81D-07 ErrMax= 6.81D-07 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-05 0.122D-01 0.190D-01 0.247D-01 0.732D-01 0.463D+00 Coeff-Com: 0.408D+00 Coeff: -0.272D-05 0.122D-01 0.190D-01 0.247D-01 0.732D-01 0.463D+00 Coeff: 0.408D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.11D-08 MaxDP=2.61D-06 DE=-2.12D-10 OVMax= 6.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 9.71D-01 4.60D-01 4.67D-01 4.20D-01 CP: 7.54D-01 4.14D-01 QIter: Polarization charges converged after 18 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.26844D-09 Emax= 0.78938D-09 E= -648.291885645858 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291885645858 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-05 0.434D-02 0.710D-02 0.909D-02 0.320D-01 0.228D+00 Coeff-Com: 0.243D+00 0.476D+00 Coeff: -0.508D-05 0.434D-02 0.710D-02 0.909D-02 0.320D-01 0.228D+00 Coeff: 0.243D+00 0.476D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=6.01D-07 DE=-2.06D-10 OVMax= 8.14D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 7.08D-09 CP: 1.00D+00 9.71D-01 4.59D-01 4.67D-01 4.23D-01 CP: 7.52D-01 4.51D-01 5.59D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20203D-09 Emax= 0.96303D-09 E= -648.291885645934 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291885645934 IErMin= 9 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 3.65D-13 BMatP= 6.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-05 0.127D-02 0.213D-02 0.277D-02 0.106D-01 0.812D-01 Coeff-Com: 0.937D-01 0.254D+00 0.555D+00 Coeff: -0.237D-05 0.127D-02 0.213D-02 0.277D-02 0.106D-01 0.812D-01 Coeff: 0.937D-01 0.254D+00 0.555D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=1.53D-07 DE=-7.55D-11 OVMax= 1.58D-07 QIter: Polarization charges converged after 10 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20396D-09 Emax= 0.83053D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291885646 A.U. after 9 cycles Convg = 0.3416D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417305043768D+02 PE=-3.072356680383D+03 EE= 1.003166061992D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272878 (a.u.) = -648.291886 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277352 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.71 0.005 -0.03 0.65 -0.25 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.70 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.023 0.01 1.21 -0.72 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.13 0.112 -1.48 1.98 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.05 0.156 -3.13 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.92 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.29 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291885646 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:14:11 2003, MaxMem= 12582912 cpu: 212.0 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 03:14:33 2003, MaxMem= 12582912 cpu: 22.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 03:14:34 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 03:15:03 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.34423624D-01-6.67539519D-02-7.17291448D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018324 0.000045713 0.000003811 2 6 0.000015909 -0.000044931 0.000016957 3 6 0.000072304 0.000016190 -0.000020135 4 6 -0.000162294 -0.000024225 0.000030500 5 6 0.000215288 -0.000142731 0.000119959 6 6 -0.000023063 0.000055652 -0.000069710 7 6 -0.000274301 0.000183359 0.000052820 8 8 0.000194694 -0.000150734 0.000009273 9 8 0.000104307 0.000043449 -0.000077705 10 8 0.000001507 0.000169794 -0.000275223 11 6 -0.000180360 -0.000104945 0.000304133 12 8 -0.000019208 -0.000017859 -0.000059660 13 6 0.000106931 0.000009672 -0.000083274 14 1 0.000008757 0.000010854 -0.000012135 15 1 0.000019626 0.000004709 0.000026078 16 1 0.000014556 -0.000014243 0.000016499 17 1 -0.000014198 0.000019359 -0.000012517 18 1 -0.000010366 -0.000037481 -0.000008864 19 1 -0.000019072 -0.000006505 0.000025307 20 1 -0.000041856 -0.000024593 0.000021245 21 1 0.000009164 0.000009495 -0.000007360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304133 RMS 0.000096886 Leave Link 716 at Tue Nov 11 03:15:04 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000290345 RMS 0.000055057 Search for a local minimum. Step number 17 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 17 Eigenvalues --- 0.00233 0.00602 0.01003 0.01781 0.02051 Eigenvalues --- 0.02077 0.02121 0.02137 0.02151 0.02164 Eigenvalues --- 0.02191 0.02344 0.03012 0.03989 0.06492 Eigenvalues --- 0.07319 0.07545 0.07735 0.14092 0.15900 Eigenvalues --- 0.15988 0.15994 0.16005 0.16070 0.16245 Eigenvalues --- 0.16649 0.19269 0.21988 0.22305 0.23941 Eigenvalues --- 0.24972 0.25072 0.25232 0.27776 0.30831 Eigenvalues --- 0.32594 0.32827 0.33939 0.34233 0.34579 Eigenvalues --- 0.34944 0.34989 0.35013 0.35814 0.36762 Eigenvalues --- 0.38394 0.41601 0.42477 0.44319 0.45678 Eigenvalues --- 0.46347 0.47366 0.50666 0.52494 0.56140 Eigenvalues --- 0.94391 0.980131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21144736D-05. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.00885478 RMS(Int)= 0.00003700 Iteration 2 RMS(Cart)= 0.00006816 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65768 -0.00008 -0.00008 -0.00059 -0.00066 2.65702 R2 2.65189 -0.00003 -0.00001 0.00001 0.00000 2.65189 R3 2.08001 -0.00001 0.00001 -0.00006 -0.00005 2.07997 R4 2.64701 -0.00002 0.00000 0.00014 0.00014 2.64715 R5 2.07891 -0.00002 -0.00001 -0.00015 -0.00016 2.07875 R6 2.67634 -0.00009 -0.00008 -0.00082 -0.00089 2.67544 R7 2.07570 -0.00002 -0.00002 -0.00012 -0.00014 2.07556 R8 2.68362 0.00007 0.00013 0.00062 0.00075 2.68437 R9 2.82618 0.00004 0.00014 0.00105 0.00119 2.82737 R10 2.65163 -0.00006 -0.00003 -0.00052 -0.00056 2.65107 R11 2.62673 -0.00014 -0.00019 -0.00109 -0.00128 2.62545 R12 2.07814 -0.00003 -0.00002 -0.00014 -0.00016 2.07798 R13 2.55768 -0.00026 -0.00036 -0.00267 -0.00303 2.55464 R14 2.31709 0.00010 0.00009 0.00060 0.00070 2.31779 R15 1.86041 -0.00004 0.00000 -0.00005 -0.00006 1.86035 R16 2.61683 -0.00029 -0.00039 -0.00351 -0.00390 2.61292 R17 2.29357 0.00006 0.00006 0.00072 0.00078 2.29434 R18 2.83876 0.00003 0.00003 0.00031 0.00034 2.83909 R19 2.08586 -0.00004 -0.00004 -0.00046 -0.00049 2.08537 R20 2.09594 -0.00001 0.00000 -0.00018 -0.00018 2.09577 R21 2.09126 0.00000 0.00002 0.00018 0.00020 2.09146 A1 2.09426 0.00001 -0.00001 0.00009 0.00008 2.09434 A2 2.10107 -0.00001 -0.00001 -0.00004 -0.00004 2.10103 A3 2.08786 0.00000 0.00001 -0.00006 -0.00004 2.08782 A4 2.09006 -0.00001 -0.00003 -0.00012 -0.00015 2.08991 A5 2.10059 0.00000 0.00002 0.00007 0.00009 2.10067 A6 2.09253 0.00000 0.00001 0.00006 0.00007 2.09260 A7 2.11852 0.00001 0.00006 -0.00001 0.00005 2.11856 A8 2.09527 0.00000 -0.00003 0.00005 0.00002 2.09529 A9 2.06940 -0.00001 -0.00003 -0.00004 -0.00007 2.06933 A10 2.05732 0.00001 0.00000 0.00035 0.00034 2.05765 A11 2.10034 -0.00006 -0.00007 -0.00010 -0.00018 2.10016 A12 2.12515 0.00005 0.00008 -0.00005 0.00002 2.12518 A13 2.10985 -0.00006 -0.00010 -0.00059 -0.00069 2.10917 A14 2.12677 0.00002 0.00006 -0.00161 -0.00155 2.12522 A15 2.04461 0.00004 0.00006 0.00229 0.00234 2.04695 A16 2.09633 0.00003 0.00008 0.00030 0.00038 2.09671 A17 2.11679 -0.00002 -0.00005 -0.00045 -0.00050 2.11629 A18 2.07005 -0.00002 -0.00003 0.00015 0.00012 2.07017 A19 1.95985 -0.00004 0.00007 0.00015 0.00021 1.96006 A20 2.19374 0.00004 -0.00002 -0.00029 -0.00032 2.19342 A21 2.12960 0.00000 -0.00005 0.00015 0.00010 2.12970 A22 1.86514 -0.00001 0.00014 0.00092 0.00106 1.86620 A23 2.07188 0.00008 0.00019 0.00023 0.00041 2.07229 A24 2.13830 -0.00003 -0.00005 -0.00064 -0.00069 2.13761 A25 1.92397 0.00004 0.00011 0.00099 0.00110 1.92508 A26 2.22086 -0.00001 -0.00007 -0.00033 -0.00039 2.22047 A27 1.91887 0.00003 0.00014 0.00097 0.00111 1.91998 A28 1.88809 -0.00005 -0.00019 -0.00106 -0.00125 1.88684 A29 1.93671 0.00001 0.00001 -0.00037 -0.00036 1.93635 A30 1.90889 0.00003 0.00017 0.00180 0.00197 1.91086 A31 1.93291 -0.00001 -0.00002 -0.00026 -0.00028 1.93263 A32 1.87721 -0.00001 -0.00011 -0.00111 -0.00122 1.87598 D1 -0.00696 0.00001 0.00024 0.00285 0.00309 -0.00387 D2 3.13934 0.00001 0.00010 0.00167 0.00177 3.14111 D3 3.13547 0.00002 0.00031 0.00316 0.00348 3.13894 D4 -0.00143 0.00001 0.00018 0.00198 0.00216 0.00074 D5 -0.00008 0.00000 0.00010 -0.00052 -0.00042 -0.00050 D6 3.13731 0.00000 0.00010 -0.00114 -0.00103 3.13628 D7 3.14069 0.00000 0.00003 -0.00084 -0.00081 3.13989 D8 -0.00511 0.00000 0.00003 -0.00145 -0.00142 -0.00652 D9 0.00924 -0.00001 -0.00025 -0.00131 -0.00155 0.00768 D10 -3.13267 -0.00001 -0.00024 -0.00274 -0.00298 -3.13564 D11 -3.13703 0.00000 -0.00011 -0.00013 -0.00024 -3.13728 D12 0.00425 -0.00001 -0.00010 -0.00156 -0.00167 0.00258 D13 -0.00433 -0.00001 -0.00008 -0.00248 -0.00257 -0.00690 D14 -3.11713 -0.00003 -0.00032 -0.01003 -0.01034 -3.12747 D15 3.13757 0.00000 -0.00009 -0.00107 -0.00117 3.13640 D16 0.02477 -0.00003 -0.00032 -0.00862 -0.00894 0.01583 D17 -0.00282 0.00002 0.00043 0.00483 0.00526 0.00244 D18 -3.07537 0.00001 -0.00001 0.00328 0.00327 -3.07210 D19 3.10955 0.00005 0.00066 0.01249 0.01315 3.12270 D20 0.03700 0.00004 0.00022 0.01093 0.01115 0.04815 D21 0.09054 -0.00001 -0.00257 0.00840 0.00583 0.09637 D22 -3.05368 0.00008 -0.00216 0.01341 0.01125 -3.04243 D23 -3.02112 -0.00004 -0.00281 0.00055 -0.00225 -3.02337 D24 0.11785 0.00005 -0.00240 0.00556 0.00316 0.12101 D25 0.00501 -0.00002 -0.00044 -0.00339 -0.00383 0.00118 D26 -3.13249 -0.00002 -0.00044 -0.00280 -0.00324 -3.13573 D27 3.08070 -0.00001 -0.00002 -0.00205 -0.00207 3.07863 D28 -0.05679 -0.00001 -0.00002 -0.00145 -0.00147 -0.05827 D29 -1.34500 -0.00007 0.00060 -0.02104 -0.02044 -1.36545 D30 1.86317 -0.00008 0.00018 -0.02244 -0.02226 1.84091 D31 -3.12847 0.00005 0.00005 0.00427 0.00432 -3.12415 D32 0.01564 -0.00004 -0.00034 -0.00053 -0.00087 0.01477 D33 -0.13617 0.00001 0.00008 0.00539 0.00547 -0.13070 D34 3.01542 0.00001 -0.00006 0.00309 0.00304 3.01846 D35 2.89450 0.00001 -0.00023 0.01053 0.01030 2.90480 D36 -1.30518 0.00003 -0.00006 0.01264 0.01258 -1.29260 D37 0.75018 0.00000 -0.00031 0.01044 0.01013 0.76031 D38 -0.23650 0.00001 -0.00038 0.00810 0.00773 -0.22877 D39 1.84700 0.00003 -0.00021 0.01022 0.01001 1.85701 D40 -2.38082 0.00000 -0.00045 0.00801 0.00756 -2.37326 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.039690 0.001800 NO RMS Displacement 0.008880 0.001200 NO Predicted change in Energy=-6.508684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 03:15:04 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938053 -2.318065 0.098211 2 6 0 -2.796707 -1.257782 -0.241551 3 6 0 -2.305224 0.053739 -0.266749 4 6 0 -0.951890 0.339900 0.034987 5 6 0 -0.102570 -0.746893 0.374661 6 6 0 -0.593254 -2.060798 0.405847 7 6 0 -0.456292 1.751519 0.018522 8 8 0 -1.452148 2.642538 -0.186120 9 8 0 0.709748 2.101981 0.166433 10 8 0 1.216640 -0.550378 0.763633 11 6 0 2.165571 -0.295517 -0.209217 12 8 0 1.918402 -0.367500 -1.395725 13 6 0 3.481577 0.054590 0.425376 14 1 0 -2.313759 -3.352313 0.123712 15 1 0 -3.851785 -1.452693 -0.484196 16 1 0 -2.972881 0.886425 -0.526007 17 1 0 0.095103 -2.873625 0.679058 18 1 0 -1.039175 3.536102 -0.198450 19 1 0 4.285999 0.018760 -0.329207 20 1 0 3.404152 1.082286 0.835009 21 1 0 3.706393 -0.624089 1.270215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406032 0.000000 3 C 2.427646 1.400813 0.000000 4 C 2.835717 2.456096 1.415784 0.000000 5 C 2.431872 2.810533 2.429835 1.420507 0.000000 6 C 1.403321 2.432933 2.802587 2.455505 1.402886 7 C 4.331683 3.821135 2.526338 1.496181 2.548337 8 O 4.992447 4.125943 2.726924 2.366704 3.691080 9 O 5.152894 4.873365 3.670558 2.425541 2.969732 10 O 3.676900 4.197353 3.718894 2.454800 1.389329 11 C 4.585295 5.054819 4.484784 3.190917 2.385187 12 O 4.572613 4.935279 4.392157 3.284194 2.713399 13 C 5.925278 6.448563 5.828045 4.459758 3.673018 14 H 1.100670 2.180302 3.428371 3.936369 3.426448 15 H 2.179550 1.100026 2.169902 3.448526 3.910550 16 H 3.424803 2.170155 1.098338 2.167443 3.423100 17 H 2.186264 3.438173 3.901997 3.440605 2.157480 18 H 5.930199 5.106084 3.705994 3.205904 4.421508 19 H 6.662001 7.197358 6.591611 5.260347 4.510122 20 H 6.375297 6.714577 5.904977 4.490688 3.981823 21 H 6.008570 6.706512 6.241894 4.914739 3.914754 6 7 8 9 10 6 C 0.000000 7 C 3.834389 0.000000 8 O 4.817623 1.351858 0.000000 9 O 4.368508 1.226520 2.256167 0.000000 10 O 2.384344 2.941535 4.268392 2.765609 0.000000 11 C 3.332511 3.334125 4.660535 2.829935 1.382700 12 O 3.524391 3.482745 4.678042 3.162202 2.277881 13 C 4.591241 4.307194 5.604734 3.455705 2.368616 14 H 2.169735 5.432343 6.064372 6.236405 4.552369 15 H 3.432200 4.695644 4.755841 5.819503 5.297187 16 H 3.900910 2.716269 2.347783 3.939392 4.612988 17 H 1.099622 4.704498 5.794011 5.039567 2.581177 18 H 5.647062 1.889858 0.984457 2.290977 4.765881 19 H 5.354622 5.060899 6.311181 4.168337 3.307443 20 H 5.103176 4.002194 5.201994 2.957462 2.730548 21 H 4.615000 4.953604 6.277125 4.198770 2.541835 11 12 13 14 15 11 C 0.000000 12 O 1.214115 0.000000 13 C 1.502384 2.436819 0.000000 14 H 5.433161 5.397128 6.729332 0.000000 15 H 6.133779 5.941683 7.541713 2.518657 0.000000 16 H 5.282142 5.123806 6.577014 4.338603 2.499138 17 H 3.423815 3.729585 4.484084 2.517969 4.353175 18 H 4.995179 5.041710 5.739973 7.012747 5.734152 19 H 2.146948 2.625294 1.103528 7.424694 8.271199 20 H 2.126695 3.047213 1.109033 7.270909 7.798400 21 H 2.161206 3.220246 1.106752 6.708197 7.803242 16 17 18 19 20 16 H 0.000000 17 H 5.000268 0.000000 18 H 3.296559 6.568197 0.000000 19 H 7.313201 5.190964 6.383280 0.000000 20 H 6.523594 5.159783 5.180001 1.806693 0.000000 21 H 7.079602 4.295497 6.479551 1.818612 1.786748 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318043 -1.946563 -0.049020 2 6 0 2.979135 -0.732918 0.209727 3 6 0 2.259740 0.468850 0.187302 4 6 0 0.870116 0.491401 -0.082662 5 6 0 0.222990 -0.746611 -0.340340 6 6 0 0.941884 -1.951187 -0.323749 7 6 0 0.128397 1.790293 -0.118552 8 8 0 0.951695 2.854922 0.008988 9 8 0 -1.084969 1.917848 -0.244355 10 8 0 -1.119001 -0.810727 -0.694153 11 6 0 -2.074642 -0.677690 0.296256 12 8 0 -1.790042 -0.640074 1.475944 13 6 0 -3.447121 -0.603616 -0.310350 14 1 0 2.873540 -2.896691 -0.036560 15 1 0 4.057597 -0.722413 0.426214 16 1 0 2.772172 1.420372 0.383173 17 1 0 0.405178 -2.887660 -0.533826 18 1 0 0.384632 3.659464 -0.008511 19 1 0 -4.213455 -0.742062 0.471533 20 1 0 -3.566359 0.397690 -0.772000 21 1 0 -3.566016 -1.356199 -1.113084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1179594 0.7427927 0.4915680 Leave Link 202 at Tue Nov 11 03:15:04 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0932811075 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2113 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7892 GePol: Maximum number of vertices in a tessera = 9 GePol: Cavity surface area = 202.522 Ang**2 GePol: Cavity volume = 203.995 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 422 Leave Link 301 at Tue Nov 11 03:15:06 2003, MaxMem= 12582912 cpu: 1.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70861420589 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 03:16:06 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:16:07 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585462751521 Leave Link 401 at Tue Nov 11 03:16:10 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18107D-09 Emax= 0.76180D-09 E= -648.291268722495 DIIS: error= 9.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291268722495 IErMin= 1 ErrMin= 9.21D-04 ErrMax= 9.21D-04 EMaxC= 1.00D-01 BMatC= 4.23D-04 BMatP= 4.23D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=5.15D-03 OVMax= 6.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.73D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13770D-09 Emax= 0.73477D-09 E= -648.291836664271 Delta-E= -0.000567941776 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291836664271 IErMin= 2 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 4.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: 0.397D-01 0.960D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.396D-01 0.960D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.51D-05 MaxDP=2.74D-03 DE=-5.68D-04 OVMax= 3.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.38D-05 CP: 1.00D+00 9.37D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14393D-09 Emax= 0.64429D-09 E= -648.291776563819 Delta-E= 0.000060100452 Rises=F Damp=F DIIS: error= 7.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291836664271 IErMin= 2 ErrMin= 2.67D-04 ErrMax= 7.04D-04 EMaxC= 1.00D-01 BMatC= 9.28D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.367D-02 0.712D+00 0.292D+00 Coeff-En: 0.000D+00 0.794D+00 0.206D+00 Coeff: -0.100D-02 0.772D+00 0.229D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=1.73D-03 DE= 6.01D-05 OVMax= 2.40D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.81D-06 CP: 1.00D+00 9.59D-01 4.12D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16127D-09 Emax= 0.74982D-09 E= -648.291847410204 Delta-E= -0.000070846385 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291847410204 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.434D-03 0.273D+00-0.764D-02 0.735D+00 Coeff-En: 0.000D+00 0.167D+00 0.000D+00 0.833D+00 Coeff: -0.434D-03 0.273D+00-0.763D-02 0.735D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=2.75D-04 DE=-7.08D-05 OVMax= 3.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 9.70D-01 2.93D-01 7.26D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12876D-09 Emax= 0.81276D-09 E= -648.291849333292 Delta-E= -0.000001923087 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291849333292 IErMin= 5 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 2.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-04 0.166D+00-0.116D-01 0.495D+00 0.350D+00 Coeff: -0.703D-04 0.166D+00-0.116D-01 0.495D+00 0.350D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=7.26D-05 DE=-1.92D-06 OVMax= 7.64D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 9.70D-01 2.93D-01 7.62D-01 4.22D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20146D-09 Emax= 0.97374D-09 E= -648.291849440652 Delta-E= -0.000000107361 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291849440652 IErMin= 6 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-04 0.811D-01-0.562D-02 0.245D+00 0.203D+00 0.476D+00 Coeff: -0.282D-04 0.811D-01-0.562D-02 0.245D+00 0.203D+00 0.476D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=1.82D-05 DE=-1.07D-07 OVMax= 2.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 1.00D+00 9.70D-01 2.94D-01 7.65D-01 4.33D-01 CP: 6.46D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16685D-09 Emax= 0.81174D-09 E= -648.291849442775 Delta-E= -0.000000002123 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291849442775 IErMin= 7 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 3.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.241D-01-0.139D-02 0.740D-01 0.748D-01 0.369D+00 Coeff-Com: 0.459D+00 Coeff: -0.112D-04 0.241D-01-0.139D-02 0.740D-01 0.748D-01 0.369D+00 Coeff: 0.459D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=9.62D-06 DE=-2.12D-09 OVMax= 1.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.88D-08 CP: 1.00D+00 9.70D-01 2.94D-01 7.64D-01 4.29D-01 CP: 7.20D-01 5.90D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15674D-09 Emax= 0.82841D-09 E= -648.291849443637 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291849443637 IErMin= 8 ErrMin= 6.67D-07 ErrMax= 6.67D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-05 0.540D-02-0.176D-03 0.171D-01 0.228D-01 0.184D+00 Coeff-Com: 0.310D+00 0.461D+00 Coeff: -0.731D-05 0.540D-02-0.176D-03 0.171D-01 0.228D-01 0.184D+00 Coeff: 0.310D+00 0.461D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=3.21D-06 DE=-8.62D-10 OVMax= 2.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 9.70D-01 2.94D-01 7.63D-01 4.35D-01 CP: 7.31D-01 6.04D-01 5.49D-01 QIter: Polarization charges converged after 18 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16874D-09 Emax= 0.82086D-09 E= -648.291849443719 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 7.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291849443719 IErMin= 9 ErrMin= 7.78D-08 ErrMax= 7.78D-08 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-05 0.164D-02-0.425D-04 0.535D-02 0.824D-02 0.781D-01 Coeff-Com: 0.140D+00 0.243D+00 0.524D+00 Coeff: -0.354D-05 0.164D-02-0.425D-04 0.535D-02 0.824D-02 0.781D-01 Coeff: 0.140D+00 0.243D+00 0.524D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=5.01D-07 DE=-8.22D-11 OVMax= 7.99D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.02D-09 CP: 1.00D+00 9.70D-01 2.94D-01 7.63D-01 4.35D-01 CP: 7.32D-01 6.04D-01 5.57D-01 6.63D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17644D-09 Emax= 0.81940D-09 E= -648.291849443686 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291849443719 IErMin=10 ErrMin= 5.18D-08 ErrMax= 5.18D-08 EMaxC= 1.00D-01 BMatC= 8.16D-13 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-05 0.337D-03-0.124D-04 0.116D-02 0.227D-02 0.255D-01 Coeff-Com: 0.490D-01 0.958D-01 0.341D+00 0.484D+00 Coeff: -0.119D-05 0.337D-03-0.124D-04 0.116D-02 0.227D-02 0.255D-01 Coeff: 0.490D-01 0.958D-01 0.341D+00 0.484D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=1.77D-07 DE= 3.33D-11 OVMax= 3.56D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18590D-09 Emax= 0.84635D-09 Error on total polarization charges = 0.01977 SCF Done: E(RB-VWN5+P8) = -648.291849444 A.U. after 10 cycles Convg = 0.4849D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417359535986D+02 PE=-3.072205879488D+03 EE= 1.003084795338D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272801 (a.u.) = -648.291849 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277295 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.74 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 -0.01 0.59 -0.26 6 C6 9.68 0.003 -0.12 1.60 -0.87 7 C7 6.54 -0.022 0.01 1.21 -0.73 8 O8 10.99 0.044 -0.30 1.75 -1.26 9 O9 9.65 0.107 -1.42 1.98 -1.15 10 O10 5.46 0.046 -0.38 1.03 -0.56 11 C11 2.98 -0.009 -0.01 0.77 -0.27 12 O12 13.95 0.155 -3.11 2.34 -1.53 13 C13 14.76 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.53 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.17 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.94 0.044 -1.93 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291849444 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:20:08 2003, MaxMem= 12582912 cpu: 237.5 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 03:20:31 2003, MaxMem= 12582912 cpu: 22.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 03:20:31 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 03:21:01 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.39664405D-01-6.14140101D-02-7.22130652D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006332 -0.000106830 0.000008119 2 6 -0.000037801 0.000081537 -0.000024541 3 6 -0.000135781 -0.000017144 -0.000041176 4 6 0.000358807 0.000051730 0.000081627 5 6 -0.000541728 0.000251515 -0.000318535 6 6 0.000083119 -0.000092297 0.000122209 7 6 0.000854058 -0.000468371 -0.000034896 8 8 -0.000694991 0.000483244 -0.000050702 9 8 -0.000245123 -0.000194327 0.000092629 10 8 -0.000009017 -0.000077605 0.000661333 11 6 0.000239865 0.000135284 -0.000732461 12 8 0.000175137 -0.000026318 0.000126705 13 6 -0.000179027 -0.000042969 0.000193845 14 1 0.000017998 0.000010104 0.000039257 15 1 -0.000029828 -0.000002425 -0.000012380 16 1 -0.000031172 0.000018091 -0.000006694 17 1 0.000023430 -0.000031689 0.000044708 18 1 0.000025501 -0.000019653 0.000034206 19 1 0.000028169 0.000038396 -0.000105762 20 1 0.000089911 0.000032900 -0.000035138 21 1 0.000002143 -0.000023173 -0.000042353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854058 RMS 0.000240825 Leave Link 716 at Tue Nov 11 03:21:01 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000799919 RMS 0.000139462 Search for a local minimum. Step number 18 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 Trust test=-5.56D+00 RLast= 4.89D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95341. Iteration 1 RMS(Cart)= 0.00848835 RMS(Int)= 0.00003367 Iteration 2 RMS(Cart)= 0.00006103 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65702 0.00015 0.00063 0.00000 0.00063 2.65765 R2 2.65189 0.00005 0.00000 0.00000 0.00000 2.65189 R3 2.07997 -0.00002 0.00005 0.00000 0.00005 2.08001 R4 2.64715 0.00004 -0.00014 0.00000 -0.00014 2.64702 R5 2.07875 0.00003 0.00016 0.00000 0.00016 2.07890 R6 2.67544 0.00016 0.00085 0.00000 0.00085 2.67630 R7 2.07556 0.00004 0.00013 0.00000 0.00013 2.07569 R8 2.68437 -0.00025 -0.00071 0.00000 -0.00071 2.68366 R9 2.82737 -0.00021 -0.00114 0.00000 -0.00114 2.82624 R10 2.65107 0.00008 0.00053 0.00000 0.00053 2.65160 R11 2.62545 0.00036 0.00122 0.00000 0.00122 2.62667 R12 2.07798 0.00005 0.00015 0.00000 0.00015 2.07814 R13 2.55464 0.00080 0.00289 0.00000 0.00289 2.55753 R14 2.31779 -0.00028 -0.00066 0.00000 -0.00066 2.31712 R15 1.86035 -0.00001 0.00005 0.00000 0.00005 1.86041 R16 2.61292 0.00066 0.00372 0.00000 0.00372 2.61665 R17 2.29434 -0.00016 -0.00074 0.00000 -0.00074 2.29360 R18 2.83909 -0.00004 -0.00032 0.00000 -0.00032 2.83877 R19 2.08537 0.00009 0.00047 0.00000 0.00047 2.08583 R20 2.09577 0.00001 0.00017 0.00000 0.00017 2.09594 R21 2.09146 -0.00001 -0.00019 0.00000 -0.00019 2.09127 A1 2.09434 -0.00001 -0.00008 0.00000 -0.00008 2.09426 A2 2.10103 0.00003 0.00004 0.00000 0.00004 2.10107 A3 2.08782 -0.00001 0.00004 0.00000 0.00004 2.08786 A4 2.08991 0.00000 0.00014 0.00000 0.00014 2.09005 A5 2.10067 0.00001 -0.00008 0.00000 -0.00008 2.10059 A6 2.09260 -0.00001 -0.00006 0.00000 -0.00006 2.09254 A7 2.11856 -0.00005 -0.00005 0.00000 -0.00005 2.11852 A8 2.09529 0.00001 -0.00001 0.00000 -0.00001 2.09528 A9 2.06933 0.00004 0.00006 0.00000 0.00006 2.06939 A10 2.05765 0.00001 -0.00032 0.00000 -0.00032 2.05733 A11 2.10016 0.00011 0.00017 0.00000 0.00018 2.10033 A12 2.12518 -0.00012 -0.00002 0.00000 -0.00002 2.12516 A13 2.10917 0.00012 0.00066 0.00000 0.00066 2.10982 A14 2.12522 -0.00003 0.00148 0.00000 0.00148 2.12670 A15 2.04695 -0.00009 -0.00223 0.00000 -0.00223 2.04472 A16 2.09671 -0.00007 -0.00036 0.00000 -0.00036 2.09635 A17 2.11629 0.00003 0.00048 0.00000 0.00048 2.11677 A18 2.07017 0.00003 -0.00011 0.00000 -0.00011 2.07006 A19 1.96006 -0.00001 -0.00020 0.00000 -0.00020 1.95986 A20 2.19342 -0.00014 0.00030 0.00000 0.00030 2.19372 A21 2.12970 0.00016 -0.00010 0.00000 -0.00010 2.12960 A22 1.86620 -0.00007 -0.00101 0.00000 -0.00101 1.86519 A23 2.07229 -0.00007 -0.00040 0.00000 -0.00040 2.07190 A24 2.13761 0.00020 0.00066 0.00000 0.00066 2.13827 A25 1.92508 -0.00010 -0.00105 0.00000 -0.00105 1.92402 A26 2.22047 -0.00011 0.00037 0.00000 0.00037 2.22084 A27 1.91998 -0.00009 -0.00106 0.00000 -0.00106 1.91892 A28 1.88684 0.00013 0.00119 0.00000 0.00119 1.88803 A29 1.93635 -0.00001 0.00034 0.00000 0.00034 1.93669 A30 1.91086 -0.00006 -0.00188 0.00000 -0.00188 1.90898 A31 1.93263 0.00003 0.00026 0.00000 0.00026 1.93289 A32 1.87598 0.00001 0.00117 0.00000 0.00117 1.87715 D1 -0.00387 -0.00003 -0.00295 0.00000 -0.00295 -0.00681 D2 3.14111 0.00000 -0.00169 0.00000 -0.00169 3.13942 D3 3.13894 -0.00004 -0.00331 0.00000 -0.00331 3.13563 D4 0.00074 -0.00001 -0.00206 0.00000 -0.00206 -0.00132 D5 -0.00050 -0.00001 0.00040 0.00000 0.00040 -0.00010 D6 3.13628 0.00000 0.00098 0.00000 0.00098 3.13726 D7 3.13989 0.00000 0.00077 0.00000 0.00077 3.14065 D8 -0.00652 0.00000 0.00135 0.00000 0.00135 -0.00517 D9 0.00768 0.00002 0.00148 0.00000 0.00148 0.00917 D10 -3.13564 0.00004 0.00284 0.00000 0.00284 -3.13281 D11 -3.13728 -0.00001 0.00023 0.00000 0.00023 -3.13704 D12 0.00258 0.00002 0.00159 0.00000 0.00159 0.00417 D13 -0.00690 0.00002 0.00245 0.00000 0.00245 -0.00445 D14 -3.12747 0.00008 0.00986 0.00000 0.00986 -3.11761 D15 3.13640 0.00000 0.00111 0.00000 0.00111 3.13752 D16 0.01583 0.00006 0.00852 0.00000 0.00852 0.02435 D17 0.00244 -0.00006 -0.00501 0.00000 -0.00501 -0.00257 D18 -3.07210 -0.00002 -0.00311 0.00000 -0.00311 -3.07522 D19 3.12270 -0.00011 -0.01253 0.00000 -0.01253 3.11016 D20 0.04815 -0.00007 -0.01063 0.00000 -0.01063 0.03752 D21 0.09637 0.00008 -0.00556 0.00000 -0.00556 0.09081 D22 -3.04243 -0.00011 -0.01072 0.00000 -0.01072 -3.05316 D23 -3.02337 0.00013 0.00215 0.00000 0.00215 -3.02122 D24 0.12101 -0.00006 -0.00301 0.00000 -0.00301 0.11799 D25 0.00118 0.00005 0.00365 0.00000 0.00365 0.00483 D26 -3.13573 0.00005 0.00309 0.00000 0.00309 -3.13264 D27 3.07863 0.00001 0.00197 0.00000 0.00197 3.08061 D28 -0.05827 0.00001 0.00140 0.00000 0.00140 -0.05686 D29 -1.36545 -0.00004 0.01949 0.00000 0.01949 -1.34596 D30 1.84091 -0.00001 0.02122 0.00000 0.02122 1.86213 D31 -3.12415 -0.00012 -0.00412 0.00000 -0.00412 -3.12827 D32 0.01477 0.00006 0.00083 0.00000 0.00083 0.01560 D33 -0.13070 -0.00003 -0.00521 0.00000 -0.00521 -0.13591 D34 3.01846 0.00002 -0.00290 0.00000 -0.00290 3.01557 D35 2.90480 -0.00001 -0.00982 0.00000 -0.00982 2.89498 D36 -1.29260 -0.00006 -0.01200 0.00000 -0.01200 -1.30460 D37 0.76031 0.00002 -0.00966 0.00000 -0.00966 0.75065 D38 -0.22877 0.00004 -0.00737 0.00000 -0.00737 -0.23614 D39 1.85701 -0.00001 -0.00954 0.00000 -0.00954 1.84747 D40 -2.37326 0.00007 -0.00721 0.00000 -0.00721 -2.38047 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.037837 0.001800 NO RMS Displacement 0.008467 0.001200 NO Predicted change in Energy=-3.436490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 03:21:01 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941978 -2.319039 0.103764 2 6 0 -2.796989 -1.258157 -0.244593 3 6 0 -2.302434 0.052030 -0.274597 4 6 0 -0.948699 0.336458 0.029084 5 6 0 -0.102572 -0.751143 0.372540 6 6 0 -0.596851 -2.063787 0.411648 7 6 0 -0.452702 1.747365 0.019769 8 8 0 -1.448380 2.640197 -0.187930 9 8 0 0.711404 2.097484 0.180279 10 8 0 1.218248 -0.558838 0.760460 11 6 0 2.164782 -0.287970 -0.213199 12 8 0 1.915756 -0.347477 -1.399609 13 6 0 3.480766 0.057942 0.423336 14 1 0 -2.321028 -3.351901 0.136099 15 1 0 -3.851988 -1.451702 -0.489043 16 1 0 -2.967924 0.885258 -0.537954 17 1 0 0.089269 -2.876657 0.690623 18 1 0 -1.034844 3.533610 -0.191226 19 1 0 4.284796 0.024516 -0.332138 20 1 0 3.406156 1.084677 0.836130 21 1 0 3.705061 -0.624678 1.265000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406366 0.000000 3 C 2.427973 1.400741 0.000000 4 C 2.836167 2.456394 1.416235 0.000000 5 C 2.431862 2.810302 2.429664 1.420129 0.000000 6 C 1.403322 2.433167 2.802968 2.455876 1.403166 7 C 4.331355 3.820829 2.526326 1.495580 2.547466 8 O 4.992268 4.125423 2.726816 2.367275 3.691410 9 O 5.152860 4.873363 3.670697 2.424875 2.968871 10 O 3.676490 4.197774 3.720175 2.456038 1.389974 11 C 4.592513 5.055830 4.480557 3.184709 2.387156 12 O 4.585771 4.936939 4.383878 3.273230 2.716083 13 C 5.929445 6.448911 5.825166 4.455690 3.673896 14 H 1.100694 2.180648 3.428667 3.936842 3.426571 15 H 2.179870 1.100109 2.169865 3.448922 3.910400 16 H 3.425184 2.170140 1.098409 2.167944 3.423017 17 H 2.186619 3.438699 3.902448 3.440802 2.157728 18 H 5.929875 5.105785 3.706095 3.205892 4.421094 19 H 6.667456 7.197541 6.587539 5.255213 4.510789 20 H 6.381549 6.718321 5.906613 4.491761 3.987019 21 H 6.009024 6.704985 6.238452 4.910066 3.912869 6 7 8 9 10 6 C 0.000000 7 C 3.833958 0.000000 8 O 4.817890 1.353389 0.000000 9 O 4.368208 1.226169 2.257163 0.000000 10 O 2.383510 2.942664 4.271320 2.765782 0.000000 11 C 3.342241 3.323866 4.650778 2.820908 1.384669 12 O 3.541125 3.465919 4.659590 3.150293 2.279713 13 C 4.596611 4.299906 5.598051 3.447923 2.369190 14 H 2.169781 5.432006 6.063970 6.236456 4.551647 15 H 3.432465 4.695537 4.755170 5.819731 5.297712 16 H 3.901359 2.716731 2.347624 3.939899 4.614686 17 H 1.099702 4.703760 5.794126 5.038807 2.579099 18 H 5.646783 1.890524 0.984485 2.291257 4.767627 19 H 5.361408 5.053309 6.303324 4.162799 3.307233 20 H 5.110486 3.999548 5.199506 2.952559 2.737482 21 H 4.615808 4.946128 6.271233 4.189124 2.538333 11 12 13 14 15 11 C 0.000000 12 O 1.213723 0.000000 13 C 1.502214 2.436545 0.000000 14 H 5.443543 5.416207 6.735751 0.000000 15 H 6.134483 5.942670 7.541933 2.519007 0.000000 16 H 5.275092 5.110031 6.572225 4.338932 2.499069 17 H 3.438888 3.755247 4.492835 2.518508 4.353804 18 H 4.984232 5.022855 5.731378 7.012252 5.733964 19 H 2.146219 2.624923 1.103776 7.433461 8.271100 20 H 2.127501 3.044813 1.109121 7.278317 7.801920 21 H 2.161227 3.221582 1.106651 6.710134 7.801899 16 17 18 19 20 16 H 0.000000 17 H 5.000783 0.000000 18 H 3.297088 6.567558 0.000000 19 H 7.306516 5.202432 6.374336 0.000000 20 H 6.523555 5.168663 5.174477 1.805768 0.000000 21 H 7.075258 4.298287 6.471371 1.818900 1.787503 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333127 -1.934100 -0.052098 2 6 0 2.983945 -0.715979 0.213386 3 6 0 2.255176 0.480098 0.194117 4 6 0 0.865310 0.492565 -0.077616 5 6 0 0.228306 -0.749864 -0.337164 6 6 0 0.957044 -1.948909 -0.326849 7 6 0 0.115896 1.786056 -0.122554 8 8 0 0.932790 2.857391 0.006236 9 8 0 -1.096510 1.905936 -0.261085 10 8 0 -1.114101 -0.826414 -0.689458 11 6 0 -2.071010 -0.680997 0.300739 12 8 0 -1.787044 -0.627377 1.479557 13 6 0 -3.443167 -0.619773 -0.307605 14 1 0 2.896800 -2.879485 -0.045208 15 1 0 4.062057 -0.697671 0.431509 16 1 0 2.760153 1.435138 0.392607 17 1 0 0.427644 -2.888648 -0.541257 18 1 0 0.360488 3.657963 -0.021460 19 1 0 -4.208701 -0.758813 0.475305 20 1 0 -3.570703 0.378493 -0.773812 21 1 0 -3.556580 -1.377850 -1.105811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1198675 0.7422902 0.4919826 Leave Link 202 at Tue Nov 11 03:21:02 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1646846884 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2095 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7820 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.565 Ang**2 GePol: Cavity volume = 203.836 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 03:21:03 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70861213136 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 03:22:03 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:22:04 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585788019311 Leave Link 401 at Tue Nov 11 03:22:08 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 42 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13527D-09 Emax= 0.51157D-09 E= -648.291358077137 DIIS: error= 8.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291358077137 IErMin= 1 ErrMin= 8.65D-04 ErrMax= 8.65D-04 EMaxC= 1.00D-01 BMatC= 3.84D-04 BMatP= 3.84D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=4.91D-03 OVMax= 6.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.65D-04 CP: 1.00D+00 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.82847D-10 Emax= 0.54857D-09 E= -648.291874788306 Delta-E= -0.000516711169 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291874788306 IErMin= 2 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 3.84D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.381D-01 0.962D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.380D-01 0.962D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.13D-05 MaxDP=2.53D-03 DE=-5.17D-04 OVMax= 3.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.02D-05 CP: 1.00D+00 9.39D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.84922D-10 Emax= 0.42173D-09 E= -648.291822834577 Delta-E= 0.000051953729 Rises=F Damp=F DIIS: error= 6.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291874788306 IErMin= 2 ErrMin= 2.47D-04 ErrMax= 6.52D-04 EMaxC= 1.00D-01 BMatC= 8.05D-05 BMatP= 1.47D-05 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: -0.359D-02 0.711D+00 0.293D+00 Coeff-En: 0.000D+00 0.793D+00 0.207D+00 Coeff: -0.101D-02 0.770D+00 0.231D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=1.62D-03 DE= 5.20D-05 OVMax= 2.22D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.50D-06 CP: 1.00D+00 9.60D-01 4.08D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16234D-09 Emax= 0.87973D-09 E= -648.291884336865 Delta-E= -0.000061502288 Rises=F Damp=F DIIS: error= 8.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291884336865 IErMin= 4 ErrMin= 8.78D-05 ErrMax= 8.78D-05 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 1.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-03 0.278D+00 0.192D-02 0.721D+00 Coeff: -0.515D-03 0.278D+00 0.192D-02 0.721D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.00D-06 MaxDP=2.63D-04 DE=-6.15D-05 OVMax= 3.10D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 9.71D-01 2.94D-01 7.10D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19182D-09 Emax= 0.86122D-09 E= -648.291885873755 Delta-E= -0.000001536890 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291885873755 IErMin= 5 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-04 0.168D+00-0.706D-02 0.493D+00 0.347D+00 Coeff: -0.694D-04 0.168D+00-0.706D-02 0.493D+00 0.347D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=7.98D-05 DE=-1.54D-06 OVMax= 7.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.56D-07 CP: 1.00D+00 9.71D-01 2.94D-01 7.50D-01 4.15D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18584D-09 Emax= 0.88820D-09 E= -648.291885997146 Delta-E= -0.000000123391 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291885997146 IErMin= 6 ErrMin= 3.31D-06 ErrMax= 3.31D-06 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04 0.818D-01-0.339D-02 0.244D+00 0.195D+00 0.483D+00 Coeff: -0.284D-04 0.818D-01-0.339D-02 0.244D+00 0.195D+00 0.483D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=1.80D-05 DE=-1.23D-07 OVMax= 2.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 9.71D-01 2.95D-01 7.53D-01 4.24D-01 CP: 6.51D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.94062D-10 Emax= 0.57020D-09 E= -648.291885998762 Delta-E= -0.000000001616 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291885998762 IErMin= 7 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.246D-01-0.759D-03 0.745D-01 0.703D-01 0.381D+00 Coeff-Com: 0.450D+00 Coeff: -0.121D-04 0.246D-01-0.759D-03 0.745D-01 0.703D-01 0.381D+00 Coeff: 0.450D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=9.52D-06 DE=-1.62D-09 OVMax= 1.12D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.46D-08 CP: 1.00D+00 9.71D-01 2.95D-01 7.53D-01 4.18D-01 CP: 7.29D-01 5.84D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14019D-09 Emax= 0.86945D-09 E= -648.291885999698 Delta-E= -0.000000000936 Rises=F Damp=F DIIS: error= 6.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291885999698 IErMin= 8 ErrMin= 6.23D-07 ErrMax= 6.23D-07 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-05 0.527D-02-0.365D-04 0.165D-01 0.198D-01 0.185D+00 Coeff-Com: 0.299D+00 0.474D+00 Coeff: -0.727D-05 0.527D-02-0.365D-04 0.165D-01 0.198D-01 0.185D+00 Coeff: 0.299D+00 0.474D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=3.05D-06 DE=-9.36D-10 OVMax= 2.36D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.24D-08 CP: 1.00D+00 9.71D-01 2.95D-01 7.52D-01 4.23D-01 CP: 7.40D-01 5.95D-01 5.58D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18311D-09 Emax= 0.83146D-09 E= -648.291885999898 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291885999898 IErMin= 9 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-05 0.150D-02-0.662D-05 0.487D-02 0.659D-02 0.743D-01 Coeff-Com: 0.128D+00 0.236D+00 0.549D+00 Coeff: -0.330D-05 0.150D-02-0.662D-05 0.487D-02 0.659D-02 0.743D-01 Coeff: 0.128D+00 0.236D+00 0.549D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=4.94D-07 DE=-2.01D-10 OVMax= 7.74D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.55D-09 CP: 1.00D+00 9.71D-01 2.95D-01 7.52D-01 4.23D-01 CP: 7.41D-01 5.97D-01 5.67D-01 6.87D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16284D-09 Emax= 0.83623D-09 E= -648.291885999878 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 5.03D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291885999898 IErMin=10 ErrMin= 5.03D-08 ErrMax= 5.03D-08 EMaxC= 1.00D-01 BMatC= 7.34D-13 BMatP= 2.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05 0.325D-03-0.709D-05 0.112D-02 0.185D-02 0.253D-01 Coeff-Com: 0.465D-01 0.963D-01 0.364D+00 0.464D+00 Coeff: -0.118D-05 0.325D-03-0.709D-05 0.112D-02 0.185D-02 0.253D-01 Coeff: 0.465D-01 0.963D-01 0.364D+00 0.464D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.60D-09 MaxDP=1.97D-07 DE= 2.07D-11 OVMax= 3.72D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18551D-09 Emax= 0.79513D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291886000 A.U. after 10 cycles Convg = 0.4602D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417307521296D+02 PE=-3.072349620369D+03 EE= 1.003162297552D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272874 (a.u.) = -648.291886 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277351 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.71 0.005 -0.03 0.65 -0.25 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.70 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.023 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.13 0.112 -1.48 1.98 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.06 0.156 -3.13 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.92 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.29 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291886000 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:26:04 2003, MaxMem= 12582912 cpu: 235.9 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 03:26:26 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 03:26:26 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 03:26:56 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.34745567D-01-6.65243870D-02-7.17502411D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016027 0.000039478 0.000003747 2 6 0.000013518 -0.000038896 0.000015134 3 6 0.000062372 0.000014991 -0.000021106 4 6 -0.000137881 -0.000020931 0.000032975 5 6 0.000179415 -0.000124611 0.000099185 6 6 -0.000017933 0.000048911 -0.000060759 7 6 -0.000224177 0.000153035 0.000048124 8 8 0.000154423 -0.000122491 0.000007515 9 8 0.000088448 0.000032105 -0.000069958 10 8 0.000002026 0.000157992 -0.000230965 11 6 -0.000161170 -0.000094036 0.000255607 12 8 -0.000010801 -0.000017366 -0.000051797 13 6 0.000094237 0.000006035 -0.000070706 14 1 0.000008039 0.000009980 -0.000009499 15 1 0.000017348 0.000004394 0.000024288 16 1 0.000012428 -0.000012739 0.000015425 17 1 -0.000012478 0.000017040 -0.000009844 18 1 -0.000008429 -0.000035963 -0.000007523 19 1 -0.000016403 -0.000004499 0.000019746 20 1 -0.000035755 -0.000020565 0.000019230 21 1 0.000008799 0.000008136 -0.000008821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255607 RMS 0.000081998 Leave Link 716 at Tue Nov 11 03:26:56 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245625 RMS 0.000046628 Search for a local minimum. Step number 19 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 19 Eigenvalues --- 0.00284 0.00495 0.01127 0.01793 0.02056 Eigenvalues --- 0.02106 0.02124 0.02140 0.02152 0.02161 Eigenvalues --- 0.02179 0.02451 0.02770 0.03964 0.06081 Eigenvalues --- 0.07270 0.07443 0.07658 0.14840 0.15928 Eigenvalues --- 0.15984 0.15993 0.16006 0.16068 0.16402 Eigenvalues --- 0.16924 0.19916 0.21981 0.22535 0.23983 Eigenvalues --- 0.24787 0.25137 0.26564 0.28024 0.31058 Eigenvalues --- 0.32218 0.33681 0.34239 0.34547 0.34647 Eigenvalues --- 0.34944 0.35013 0.35044 0.35905 0.36717 Eigenvalues --- 0.38232 0.41652 0.44012 0.44774 0.45780 Eigenvalues --- 0.46338 0.47335 0.50396 0.52428 0.56957 Eigenvalues --- 0.92559 0.989591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24079700D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00623224 RMS(Int)= 0.00002434 Iteration 2 RMS(Cart)= 0.00004004 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65765 -0.00007 0.00000 -0.00019 -0.00019 2.65745 R2 2.65189 -0.00002 0.00000 0.00003 0.00003 2.65193 R3 2.08001 -0.00001 0.00000 -0.00003 -0.00003 2.07998 R4 2.64702 -0.00002 0.00000 0.00008 0.00008 2.64710 R5 2.07890 -0.00002 0.00000 -0.00006 -0.00006 2.07885 R6 2.67630 -0.00007 0.00000 -0.00036 -0.00036 2.67594 R7 2.07569 -0.00002 0.00000 -0.00002 -0.00002 2.07567 R8 2.68366 0.00006 0.00000 0.00008 0.00008 2.68373 R9 2.82624 0.00003 0.00000 0.00029 0.00029 2.82653 R10 2.65160 -0.00005 0.00000 -0.00022 -0.00022 2.65138 R11 2.62667 -0.00012 0.00000 -0.00023 -0.00023 2.62644 R12 2.07814 -0.00002 0.00000 -0.00004 -0.00004 2.07809 R13 2.55753 -0.00021 0.00000 -0.00068 -0.00068 2.55686 R14 2.31712 0.00008 0.00000 0.00013 0.00013 2.31725 R15 1.86041 -0.00004 0.00000 -0.00006 -0.00006 1.86035 R16 2.61665 -0.00025 0.00000 -0.00120 -0.00120 2.61544 R17 2.29360 0.00005 0.00000 0.00024 0.00024 2.29384 R18 2.83877 0.00003 0.00000 0.00024 0.00024 2.83902 R19 2.08583 -0.00003 0.00000 -0.00012 -0.00012 2.08572 R20 2.09594 -0.00001 0.00000 -0.00009 -0.00009 2.09584 R21 2.09127 0.00000 0.00000 0.00008 0.00008 2.09135 A1 2.09426 0.00001 0.00000 0.00008 0.00008 2.09434 A2 2.10107 0.00000 0.00000 -0.00005 -0.00005 2.10102 A3 2.08786 0.00000 0.00000 -0.00003 -0.00003 2.08783 A4 2.09005 -0.00001 0.00000 -0.00002 -0.00002 2.09003 A5 2.10059 0.00000 0.00000 0.00002 0.00002 2.10061 A6 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A7 2.11852 0.00001 0.00000 -0.00016 -0.00016 2.11836 A8 2.09528 0.00000 0.00000 0.00012 0.00012 2.09540 A9 2.06939 -0.00001 0.00000 0.00004 0.00004 2.06943 A10 2.05733 0.00001 0.00000 0.00030 0.00030 2.05763 A11 2.10033 -0.00005 0.00000 0.00012 0.00012 2.10045 A12 2.12516 0.00004 0.00000 -0.00032 -0.00032 2.12484 A13 2.10982 -0.00005 0.00000 -0.00021 -0.00021 2.10961 A14 2.12670 0.00001 0.00000 -0.00115 -0.00115 2.12554 A15 2.04472 0.00003 0.00000 0.00139 0.00139 2.04611 A16 2.09635 0.00003 0.00000 0.00002 0.00002 2.09637 A17 2.11677 -0.00001 0.00000 -0.00017 -0.00017 2.11659 A18 2.07006 -0.00001 0.00000 0.00015 0.00015 2.07021 A19 1.95986 -0.00004 0.00000 0.00002 0.00002 1.95988 A20 2.19372 0.00003 0.00000 -0.00031 -0.00031 2.19341 A21 2.12960 0.00000 0.00000 0.00029 0.00029 2.12989 A22 1.86519 -0.00001 0.00000 0.00016 0.00016 1.86535 A23 2.07190 0.00007 0.00000 -0.00034 -0.00034 2.07156 A24 2.13827 -0.00002 0.00000 -0.00016 -0.00016 2.13811 A25 1.92402 0.00003 0.00000 0.00043 0.00043 1.92446 A26 2.22084 -0.00001 0.00000 -0.00026 -0.00026 2.22058 A27 1.91892 0.00002 0.00000 0.00027 0.00027 1.91919 A28 1.88803 -0.00004 0.00000 -0.00019 -0.00019 1.88784 A29 1.93669 0.00001 0.00000 -0.00031 -0.00031 1.93638 A30 1.90898 0.00003 0.00000 0.00084 0.00084 1.90982 A31 1.93289 -0.00001 0.00000 -0.00015 -0.00015 1.93274 A32 1.87715 -0.00001 0.00000 -0.00046 -0.00046 1.87669 D1 -0.00681 0.00001 0.00000 0.00112 0.00112 -0.00570 D2 3.13942 0.00001 0.00000 0.00083 0.00082 3.14024 D3 3.13563 0.00001 0.00000 0.00111 0.00111 3.13674 D4 -0.00132 0.00001 0.00000 0.00082 0.00082 -0.00050 D5 -0.00010 0.00000 0.00000 -0.00042 -0.00042 -0.00051 D6 3.13726 0.00000 0.00000 -0.00085 -0.00085 3.13641 D7 3.14065 0.00000 0.00000 -0.00041 -0.00041 3.14024 D8 -0.00517 0.00000 0.00000 -0.00084 -0.00084 -0.00602 D9 0.00917 -0.00001 0.00000 -0.00036 -0.00036 0.00881 D10 -3.13281 -0.00001 0.00000 -0.00095 -0.00095 -3.13375 D11 -3.13704 0.00000 0.00000 -0.00007 -0.00007 -3.13712 D12 0.00417 0.00000 0.00000 -0.00066 -0.00066 0.00351 D13 -0.00445 0.00000 0.00000 -0.00106 -0.00106 -0.00551 D14 -3.11761 -0.00003 0.00000 -0.00502 -0.00502 -3.12263 D15 3.13752 0.00000 0.00000 -0.00048 -0.00048 3.13703 D16 0.02435 -0.00003 0.00000 -0.00444 -0.00444 0.01991 D17 -0.00257 0.00002 0.00000 0.00177 0.00177 -0.00080 D18 -3.07522 0.00001 0.00000 0.00137 0.00137 -3.07385 D19 3.11016 0.00004 0.00000 0.00579 0.00579 3.11595 D20 0.03752 0.00003 0.00000 0.00539 0.00539 0.04291 D21 0.09081 -0.00001 0.00000 0.01001 0.01001 0.10082 D22 -3.05316 0.00007 0.00000 0.01189 0.01189 -3.04127 D23 -3.02122 -0.00003 0.00000 0.00589 0.00589 -3.01533 D24 0.11799 0.00005 0.00000 0.00777 0.00777 0.12576 D25 0.00483 -0.00001 0.00000 -0.00105 -0.00105 0.00378 D26 -3.13264 -0.00001 0.00000 -0.00063 -0.00063 -3.13327 D27 3.08061 -0.00001 0.00000 -0.00076 -0.00076 3.07984 D28 -0.05686 -0.00001 0.00000 -0.00035 -0.00034 -0.05721 D29 -1.34596 -0.00007 0.00000 -0.01499 -0.01499 -1.36095 D30 1.86213 -0.00007 0.00000 -0.01532 -0.01532 1.84681 D31 -3.12827 0.00004 0.00000 0.00223 0.00223 -3.12604 D32 0.01560 -0.00003 0.00000 0.00043 0.00043 0.01603 D33 -0.13591 0.00001 0.00000 0.00459 0.00459 -0.13132 D34 3.01557 0.00001 0.00000 0.00349 0.00349 3.01905 D35 2.89498 0.00001 0.00000 0.00807 0.00807 2.90305 D36 -1.30460 0.00003 0.00000 0.00913 0.00913 -1.29546 D37 0.75065 0.00000 0.00000 0.00828 0.00828 0.75893 D38 -0.23614 0.00001 0.00000 0.00689 0.00689 -0.22925 D39 1.84747 0.00003 0.00000 0.00796 0.00796 1.85543 D40 -2.38047 0.00000 0.00000 0.00711 0.00711 -2.37336 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.031103 0.001800 NO RMS Displacement 0.006242 0.001200 NO Predicted change in Energy=-2.620388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 03:26:57 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938956 -2.318036 0.100864 2 6 0 -2.796192 -1.258223 -0.244850 3 6 0 -2.304186 0.053022 -0.272533 4 6 0 -0.951073 0.339264 0.031330 5 6 0 -0.102887 -0.747078 0.373858 6 6 0 -0.594446 -2.060707 0.409786 7 6 0 -0.455871 1.750584 0.018365 8 8 0 -1.453500 2.642763 -0.180243 9 8 0 0.709835 2.100796 0.167148 10 8 0 1.216826 -0.550958 0.763189 11 6 0 2.165754 -0.293699 -0.210927 12 8 0 1.918377 -0.363936 -1.397223 13 6 0 3.481997 0.054691 0.424025 14 1 0 -2.315745 -3.351792 0.130337 15 1 0 -3.850862 -1.453361 -0.489322 16 1 0 -2.971124 0.885457 -0.534685 17 1 0 0.093005 -2.872854 0.687495 18 1 0 -1.040338 3.536282 -0.188805 19 1 0 4.285972 0.018656 -0.331296 20 1 0 3.406851 1.082472 0.833975 21 1 0 3.706412 -0.625155 1.267955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406263 0.000000 3 C 2.427908 1.400785 0.000000 4 C 2.835841 2.456156 1.416045 0.000000 5 C 2.431787 2.810331 2.429753 1.420170 0.000000 6 C 1.403339 2.433150 2.802967 2.455661 1.403048 7 C 4.331284 3.820904 2.526383 1.495734 2.547409 8 O 4.992416 4.126098 2.727442 2.367130 3.690827 9 O 5.152336 4.872881 3.670289 2.424883 2.968776 10 O 3.676983 4.197700 3.719549 2.455178 1.389851 11 C 4.587353 5.054935 4.483790 3.189661 2.386264 12 O 4.576221 4.935066 4.389627 3.281615 2.714596 13 C 5.926298 6.448783 5.827960 4.459518 3.673792 14 H 1.100677 2.180511 3.428585 3.936499 3.426453 15 H 2.179763 1.100079 2.169884 3.448676 3.910401 16 H 3.425151 2.170246 1.098398 2.167789 3.423070 17 H 2.186510 3.438570 3.902426 3.440690 2.157699 18 H 5.929963 5.106216 3.706403 3.205831 4.420698 19 H 6.663080 7.196871 6.590510 5.259366 4.510618 20 H 6.377975 6.717177 5.907629 4.493117 3.984623 21 H 6.008172 6.706207 6.241820 4.914418 3.914720 6 7 8 9 10 6 C 0.000000 7 C 3.833844 0.000000 8 O 4.817545 1.353031 0.000000 9 O 4.367852 1.226236 2.257084 0.000000 10 O 2.384312 2.941050 4.268555 2.764797 0.000000 11 C 3.335612 3.332354 4.660767 2.827763 1.384033 12 O 3.529673 3.480250 4.678765 3.159546 2.279151 13 C 4.592657 4.306672 5.605568 3.455057 2.369144 14 H 2.169761 5.431935 6.064208 6.235880 4.552388 15 H 3.432421 4.695634 4.756165 5.819188 5.297602 16 H 3.901347 2.716764 2.348816 3.939426 4.613751 17 H 1.099678 4.703741 5.793675 5.038693 2.580679 18 H 5.646540 1.890300 0.984455 2.291381 4.765145 19 H 5.356439 5.060328 6.312710 4.168035 3.307872 20 H 5.105868 4.004025 5.204437 2.958976 2.733004 21 H 4.614612 4.952798 6.277042 4.197864 2.541324 11 12 13 14 15 11 C 0.000000 12 O 1.213848 0.000000 13 C 1.502343 2.436617 0.000000 14 H 5.436196 5.402639 6.730839 0.000000 15 H 6.133677 5.940981 7.541834 2.518849 0.000000 16 H 5.280411 5.119783 6.576631 4.338900 2.499214 17 H 3.428628 3.738007 4.486112 2.518309 4.353613 18 H 4.994823 5.042417 5.740083 7.012423 5.734623 19 H 2.146481 2.624516 1.103714 7.426688 8.270423 20 H 2.127437 3.047277 1.109072 7.273645 7.801024 21 H 2.161153 3.220012 1.106693 6.707839 7.802970 16 17 18 19 20 16 H 0.000000 17 H 5.000751 0.000000 18 H 3.297642 6.567297 0.000000 19 H 7.311509 5.194203 6.384636 0.000000 20 H 6.526149 5.162135 5.181192 1.806216 0.000000 21 H 7.079615 4.294857 6.478529 1.818788 1.787195 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319984 -1.945281 -0.051849 2 6 0 2.979183 -0.731664 0.213043 3 6 0 2.258686 0.469455 0.193158 4 6 0 0.869220 0.491220 -0.079044 5 6 0 0.223798 -0.746657 -0.339762 6 6 0 0.944090 -1.950643 -0.327978 7 6 0 0.127107 1.789272 -0.118392 8 8 0 0.951165 2.855504 0.003143 9 8 0 -1.085970 1.915896 -0.245145 10 8 0 -1.118560 -0.812028 -0.694002 11 6 0 -2.074753 -0.677191 0.297492 12 8 0 -1.790379 -0.637749 1.476899 13 6 0 -3.447160 -0.605623 -0.309478 14 1 0 2.876913 -2.894622 -0.043437 15 1 0 4.057306 -0.720743 0.431459 16 1 0 2.769957 1.421043 0.392056 17 1 0 0.408604 -2.886826 -0.542711 18 1 0 0.383366 3.659435 -0.018095 19 1 0 -4.212977 -0.744650 0.473070 20 1 0 -3.569210 0.395303 -0.771313 21 1 0 -3.564930 -1.359246 -1.111322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1181501 0.7425013 0.4916062 Leave Link 202 at Tue Nov 11 03:26:57 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0467307381 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2072 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7705 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.719 Ang**2 GePol: Cavity volume = 203.838 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 421 Leave Link 301 at Tue Nov 11 03:26:58 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70895094793 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 03:27:59 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:27:59 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585027555663 Leave Link 401 at Tue Nov 11 03:28:03 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11766D-09 Emax= 0.64726D-09 E= -648.291481164016 DIIS: error= 7.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291481164016 IErMin= 1 ErrMin= 7.59D-04 ErrMax= 7.59D-04 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=4.33D-03 OVMax= 5.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.36D-04 CP: 1.00D+00 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19607D-09 Emax= 0.81643D-09 E= -648.291867675914 Delta-E= -0.000386511898 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291867675914 IErMin= 2 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 7.92D-06 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.209D-01 0.979D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.208D-01 0.979D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=1.92D-03 DE=-3.87D-04 OVMax= 2.45D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.67D-05 CP: 1.00D+00 9.42D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16745D-09 Emax= 0.76087D-09 E= -648.291842973449 Delta-E= 0.000024702465 Rises=F Damp=F DIIS: error= 4.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291867675914 IErMin= 2 ErrMin= 1.78D-04 ErrMax= 4.79D-04 EMaxC= 1.00D-01 BMatC= 3.91D-05 BMatP= 7.92D-06 IDIUse=3 WtCom= 3.14D-01 WtEn= 6.86D-01 Coeff-Com: -0.415D-02 0.704D+00 0.300D+00 Coeff-En: 0.000D+00 0.788D+00 0.212D+00 Coeff: -0.130D-02 0.761D+00 0.240D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=1.30D-03 DE= 2.47D-05 OVMax= 1.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.40D-06 CP: 1.00D+00 9.59D-01 4.00D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11503D-09 Emax= 0.53762D-09 E= -648.291873238794 Delta-E= -0.000030265345 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291873238794 IErMin= 4 ErrMin= 4.11D-05 ErrMax= 4.11D-05 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 7.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-03 0.266D+00 0.365D-01 0.698D+00 Coeff: -0.315D-03 0.266D+00 0.365D-01 0.698D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=1.19D-04 DE=-3.03D-05 OVMax= 1.59D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 9.69D-01 3.16D-01 6.82D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17755D-09 Emax= 0.94422D-09 E= -648.291873693102 Delta-E= -0.000000454308 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291873693102 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 6.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-04 0.163D+00 0.185D-01 0.467D+00 0.352D+00 Coeff: -0.359D-04 0.163D+00 0.185D-01 0.467D+00 0.352D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=4.76D-05 DE=-4.54D-07 OVMax= 5.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.20D-07 CP: 1.00D+00 9.69D-01 3.17D-01 7.15D-01 4.23D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21176D-09 Emax= 0.94392D-09 E= -648.291873749499 Delta-E= -0.000000056398 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291873749499 IErMin= 6 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-04 0.747D-01 0.832D-02 0.217D+00 0.193D+00 0.507D+00 Coeff: -0.136D-04 0.747D-01 0.832D-02 0.217D+00 0.193D+00 0.507D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=1.29D-05 DE=-5.64D-08 OVMax= 1.98D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 9.69D-01 3.17D-01 7.17D-01 4.33D-01 CP: 6.49D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13243D-09 Emax= 0.71686D-09 E= -648.291873750337 Delta-E= -0.000000000838 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291873750337 IErMin= 7 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 7.84D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-05 0.214D-01 0.237D-02 0.636D-01 0.709D-01 0.398D+00 Coeff-Com: 0.443D+00 Coeff: -0.785D-05 0.214D-01 0.237D-02 0.636D-01 0.709D-01 0.398D+00 Coeff: 0.443D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=7.28D-06 DE=-8.38D-10 OVMax= 9.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.97D-08 CP: 1.00D+00 9.69D-01 3.17D-01 7.17D-01 4.29D-01 CP: 7.42D-01 5.49D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13574D-09 Emax= 0.69538D-09 E= -648.291873750893 Delta-E= -0.000000000556 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291873750893 IErMin= 8 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 7.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-05 0.550D-02 0.612D-03 0.170D-01 0.243D-01 0.205D+00 Coeff-Com: 0.299D+00 0.448D+00 Coeff: -0.597D-05 0.550D-02 0.612D-03 0.170D-01 0.243D-01 0.205D+00 Coeff: 0.299D+00 0.448D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.88D-08 MaxDP=2.35D-06 DE=-5.56D-10 OVMax= 1.71D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 9.69D-01 3.17D-01 7.16D-01 4.35D-01 CP: 7.49D-01 5.62D-01 5.42D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19623D-09 Emax= 0.97750D-09 E= -648.291873750934 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291873750934 IErMin= 9 ErrMin= 5.77D-08 ErrMax= 5.77D-08 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 6.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-05 0.150D-02 0.159D-03 0.481D-02 0.821D-02 0.817D-01 Coeff-Com: 0.128D+00 0.235D+00 0.540D+00 Coeff: -0.271D-05 0.150D-02 0.159D-03 0.481D-02 0.821D-02 0.817D-01 Coeff: 0.128D+00 0.235D+00 0.540D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.57D-09 MaxDP=3.14D-07 DE=-4.16D-11 OVMax= 6.19D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19943D-09 Emax= 0.76801D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291873751 A.U. after 9 cycles Convg = 0.9574D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417325902318D+02 PE=-3.072114464729D+03 EE= 1.003043270008D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272830 (a.u.) = -648.291874 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277317 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.68 0.003 -0.12 1.60 -0.88 7 C7 6.62 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.77 0.109 -1.44 1.98 -1.15 10 O10 5.66 0.048 -0.41 1.03 -0.56 11 C11 3.23 -0.010 -0.01 0.77 -0.27 12 O12 14.37 0.159 -3.16 2.33 -1.53 13 C13 14.76 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.18 -0.030 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.21 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291873751 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:31:36 2003, MaxMem= 12582912 cpu: 212.7 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 03:31:58 2003, MaxMem= 12582912 cpu: 21.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 03:31:58 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 03:32:27 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36264547D-01-6.47944785D-02-7.22871133D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017019 -0.000011787 0.000007337 2 6 -0.000001294 0.000006575 0.000006452 3 6 -0.000017949 -0.000009763 0.000003951 4 6 0.000021732 0.000018596 0.000017259 5 6 -0.000073735 0.000002076 -0.000059011 6 6 0.000028035 0.000002003 0.000016133 7 6 0.000039598 -0.000018543 0.000015727 8 8 -0.000028248 0.000007021 -0.000026441 9 8 0.000007383 0.000012505 -0.000003700 10 8 0.000048105 0.000018910 0.000013419 11 6 0.000060906 0.000002199 0.000091897 12 8 -0.000050271 -0.000031466 -0.000079404 13 6 -0.000036054 0.000026050 0.000003563 14 1 0.000019150 0.000013023 0.000006476 15 1 0.000001956 -0.000001758 0.000004751 16 1 0.000000523 -0.000008194 0.000003077 17 1 -0.000000855 -0.000001604 0.000002829 18 1 0.000000123 -0.000002513 0.000006374 19 1 -0.000019059 0.000006561 -0.000015693 20 1 0.000011206 -0.000019672 -0.000003858 21 1 0.000005769 -0.000010219 -0.000011139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091897 RMS 0.000026735 Leave Link 716 at Tue Nov 11 03:32:28 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099974 RMS 0.000019525 Search for a local minimum. Step number 20 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 Trust test=-4.67D+00 RLast= 3.67D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.94199. Iteration 1 RMS(Cart)= 0.00588856 RMS(Int)= 0.00002163 Iteration 2 RMS(Cart)= 0.00003541 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65745 0.00000 0.00018 0.00000 0.00018 2.65764 R2 2.65193 -0.00001 -0.00003 0.00000 -0.00003 2.65190 R3 2.07998 -0.00002 0.00003 0.00000 0.00003 2.08001 R4 2.64710 0.00000 -0.00008 0.00000 -0.00008 2.64702 R5 2.07885 0.00000 0.00005 0.00000 0.00005 2.07890 R6 2.67594 0.00002 0.00034 0.00000 0.00034 2.67627 R7 2.07567 -0.00001 0.00002 0.00000 0.00002 2.07569 R8 2.68373 -0.00002 -0.00007 0.00000 -0.00007 2.68366 R9 2.82653 0.00001 -0.00027 0.00000 -0.00027 2.82625 R10 2.65138 -0.00002 0.00021 0.00000 0.00021 2.65159 R11 2.62644 0.00003 0.00022 0.00000 0.00022 2.62666 R12 2.07809 0.00000 0.00004 0.00000 0.00004 2.07813 R13 2.55686 0.00003 0.00064 0.00000 0.00064 2.55750 R14 2.31725 0.00001 -0.00012 0.00000 -0.00012 2.31713 R15 1.86035 0.00000 0.00005 0.00000 0.00005 1.86040 R16 2.61544 -0.00004 0.00113 0.00000 0.00113 2.61658 R17 2.29384 0.00009 -0.00022 0.00000 -0.00022 2.29362 R18 2.83902 -0.00004 -0.00023 0.00000 -0.00023 2.83879 R19 2.08572 -0.00001 0.00011 0.00000 0.00011 2.08583 R20 2.09584 -0.00002 0.00009 0.00000 0.00009 2.09593 R21 2.09135 0.00000 -0.00008 0.00000 -0.00008 2.09127 A1 2.09434 0.00000 -0.00008 0.00000 -0.00008 2.09426 A2 2.10102 0.00001 0.00005 0.00000 0.00005 2.10106 A3 2.08783 -0.00001 0.00003 0.00000 0.00003 2.08786 A4 2.09003 0.00000 0.00002 0.00000 0.00002 2.09005 A5 2.10061 0.00000 -0.00002 0.00000 -0.00002 2.10059 A6 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A7 2.11836 0.00000 0.00015 0.00000 0.00015 2.11851 A8 2.09540 0.00000 -0.00012 0.00000 -0.00012 2.09528 A9 2.06943 0.00000 -0.00004 0.00000 -0.00004 2.06939 A10 2.05763 -0.00002 -0.00028 0.00000 -0.00028 2.05735 A11 2.10045 0.00001 -0.00011 0.00000 -0.00011 2.10034 A12 2.12484 0.00001 0.00030 0.00000 0.00030 2.12514 A13 2.10961 0.00003 0.00020 0.00000 0.00020 2.10981 A14 2.12554 0.00000 0.00109 0.00000 0.00109 2.12663 A15 2.04611 -0.00003 -0.00131 0.00000 -0.00131 2.04480 A16 2.09637 -0.00001 -0.00002 0.00000 -0.00002 2.09635 A17 2.11659 0.00000 0.00016 0.00000 0.00016 2.11676 A18 2.07021 0.00001 -0.00014 0.00000 -0.00014 2.07007 A19 1.95988 -0.00003 -0.00002 0.00000 -0.00002 1.95986 A20 2.19341 0.00003 0.00029 0.00000 0.00029 2.19370 A21 2.12989 0.00000 -0.00027 0.00000 -0.00027 2.12962 A22 1.86535 -0.00001 -0.00015 0.00000 -0.00015 1.86520 A23 2.07156 -0.00010 0.00032 0.00000 0.00032 2.07188 A24 2.13811 -0.00005 0.00015 0.00000 0.00015 2.13826 A25 1.92446 0.00002 -0.00041 0.00000 -0.00041 1.92405 A26 2.22058 0.00003 0.00025 0.00000 0.00025 2.22083 A27 1.91919 -0.00003 -0.00025 0.00000 -0.00025 1.91894 A28 1.88784 0.00002 0.00018 0.00000 0.00018 1.88802 A29 1.93638 0.00000 0.00029 0.00000 0.00029 1.93667 A30 1.90982 0.00000 -0.00079 0.00000 -0.00079 1.90903 A31 1.93274 0.00001 0.00014 0.00000 0.00014 1.93289 A32 1.87669 0.00000 0.00043 0.00000 0.00043 1.87713 D1 -0.00570 0.00000 -0.00105 0.00000 -0.00105 -0.00675 D2 3.14024 0.00000 -0.00078 0.00000 -0.00078 3.13947 D3 3.13674 0.00000 -0.00105 0.00000 -0.00105 3.13569 D4 -0.00050 0.00000 -0.00077 0.00000 -0.00077 -0.00128 D5 -0.00051 0.00000 0.00039 0.00000 0.00039 -0.00012 D6 3.13641 0.00000 0.00080 0.00000 0.00080 3.13721 D7 3.14024 -0.00001 0.00039 0.00000 0.00039 3.14063 D8 -0.00602 0.00000 0.00079 0.00000 0.00079 -0.00522 D9 0.00881 0.00000 0.00034 0.00000 0.00034 0.00914 D10 -3.13375 0.00000 0.00089 0.00000 0.00089 -3.13286 D11 -3.13712 0.00000 0.00007 0.00000 0.00007 -3.13705 D12 0.00351 0.00000 0.00062 0.00000 0.00062 0.00413 D13 -0.00551 0.00000 0.00100 0.00000 0.00100 -0.00451 D14 -3.12263 0.00000 0.00473 0.00000 0.00473 -3.11790 D15 3.13703 0.00000 0.00046 0.00000 0.00046 3.13749 D16 0.01991 0.00000 0.00418 0.00000 0.00418 0.02410 D17 -0.00080 0.00000 -0.00166 0.00000 -0.00166 -0.00247 D18 -3.07385 -0.00001 -0.00129 0.00000 -0.00129 -3.07514 D19 3.11595 0.00000 -0.00545 0.00000 -0.00545 3.11050 D20 0.04291 -0.00001 -0.00508 0.00000 -0.00508 0.03783 D21 0.10082 -0.00001 -0.00943 0.00000 -0.00943 0.09139 D22 -3.04127 0.00000 -0.01120 0.00000 -0.01120 -3.05247 D23 -3.01533 -0.00001 -0.00555 0.00000 -0.00555 -3.02088 D24 0.12576 -0.00001 -0.00732 0.00000 -0.00732 0.11845 D25 0.00378 0.00000 0.00099 0.00000 0.00099 0.00477 D26 -3.13327 0.00000 0.00060 0.00000 0.00060 -3.13268 D27 3.07984 0.00001 0.00072 0.00000 0.00072 3.08056 D28 -0.05721 0.00000 0.00032 0.00000 0.00032 -0.05688 D29 -1.36095 -0.00001 0.01412 0.00000 0.01412 -1.34683 D30 1.84681 -0.00002 0.01443 0.00000 0.01443 1.86125 D31 -3.12604 -0.00001 -0.00210 0.00000 -0.00210 -3.12814 D32 0.01603 -0.00001 -0.00040 0.00000 -0.00040 0.01562 D33 -0.13132 0.00000 -0.00433 0.00000 -0.00433 -0.13565 D34 3.01905 0.00000 -0.00328 0.00000 -0.00328 3.01577 D35 2.90305 0.00001 -0.00760 0.00000 -0.00760 2.89545 D36 -1.29546 0.00001 -0.00860 0.00000 -0.00860 -1.30407 D37 0.75893 0.00002 -0.00780 0.00000 -0.00780 0.75113 D38 -0.22925 0.00001 -0.00649 0.00000 -0.00649 -0.23574 D39 1.85543 0.00001 -0.00750 0.00000 -0.00750 1.84793 D40 -2.37336 0.00002 -0.00670 0.00000 -0.00670 -2.38006 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.029296 0.001800 NO RMS Displacement 0.005880 0.001200 NO Predicted change in Energy=-1.483316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 03:32:28 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941803 -2.318981 0.103596 2 6 0 -2.796943 -1.258161 -0.244609 3 6 0 -2.302535 0.052087 -0.274478 4 6 0 -0.948837 0.336620 0.029215 5 6 0 -0.102591 -0.750907 0.372619 6 6 0 -0.596712 -2.063609 0.411542 7 6 0 -0.452885 1.747552 0.019689 8 8 0 -1.448679 2.640345 -0.187484 9 8 0 0.711317 2.097676 0.179521 10 8 0 1.218165 -0.558382 0.760622 11 6 0 2.164838 -0.288303 -0.213068 12 8 0 1.915908 -0.348434 -1.399475 13 6 0 3.480838 0.057754 0.423375 14 1 0 -2.320722 -3.351895 0.135764 15 1 0 -3.851923 -1.451798 -0.489062 16 1 0 -2.968109 0.885270 -0.537766 17 1 0 0.089484 -2.876437 0.690445 18 1 0 -1.035162 3.533765 -0.191085 19 1 0 4.284864 0.024177 -0.332091 20 1 0 3.406195 1.084550 0.836003 21 1 0 3.705140 -0.624704 1.265171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406361 0.000000 3 C 2.427969 1.400743 0.000000 4 C 2.836148 2.456380 1.416224 0.000000 5 C 2.431857 2.810304 2.429669 1.420132 0.000000 6 C 1.403323 2.433166 2.802968 2.455864 1.403160 7 C 4.331352 3.820834 2.526330 1.495589 2.547462 8 O 4.992276 4.125461 2.726851 2.367266 3.691377 9 O 5.152831 4.873337 3.670675 2.424875 2.968865 10 O 3.676518 4.197769 3.720139 2.455988 1.389967 11 C 4.592214 5.055778 4.480744 3.184996 2.387104 12 O 4.585217 4.936829 4.384211 3.273716 2.715997 13 C 5.929263 6.448904 5.825327 4.455911 3.673890 14 H 1.100693 2.180640 3.428662 3.936822 3.426564 15 H 2.179864 1.100107 2.169866 3.448907 3.910400 16 H 3.425182 2.170146 1.098408 2.167935 3.423020 17 H 2.186613 3.438692 3.902446 3.440795 2.157726 18 H 5.929880 5.105810 3.706113 3.205888 4.421071 19 H 6.667203 7.197502 6.587710 5.255453 4.510779 20 H 6.381342 6.718254 5.906670 4.491838 3.986880 21 H 6.008976 6.705056 6.238648 4.910318 3.912977 6 7 8 9 10 6 C 0.000000 7 C 3.833952 0.000000 8 O 4.817870 1.353368 0.000000 9 O 4.368188 1.226173 2.257158 0.000000 10 O 2.383557 2.942570 4.271161 2.765722 0.000000 11 C 3.341857 3.324358 4.651359 2.821302 1.384632 12 O 3.540462 3.466751 4.660704 3.150828 2.279680 13 C 4.596383 4.300297 5.598487 3.448331 2.369187 14 H 2.169780 5.432002 6.063983 6.236425 4.551690 15 H 3.432462 4.695543 4.755226 5.819702 5.297706 16 H 3.901358 2.716733 2.347691 3.939873 4.614631 17 H 1.099700 4.703759 5.794100 5.038802 2.579191 18 H 5.646769 1.890511 0.984484 2.291264 4.767483 19 H 5.361122 5.053715 6.303868 4.163097 3.307271 20 H 5.110219 3.999805 5.199791 2.952924 2.737222 21 H 4.615740 4.946513 6.271570 4.189626 2.538506 11 12 13 14 15 11 C 0.000000 12 O 1.213730 0.000000 13 C 1.502222 2.436549 0.000000 14 H 5.443118 5.415420 6.735468 0.000000 15 H 6.134436 5.942570 7.541927 2.518998 0.000000 16 H 5.275400 5.110596 6.572479 4.338930 2.499077 17 H 3.438294 3.754250 4.492448 2.518497 4.353793 18 H 4.984846 5.023992 5.731882 7.012262 5.734002 19 H 2.146234 2.624899 1.103773 7.433069 8.271060 20 H 2.127497 3.044956 1.109118 7.278047 7.801868 21 H 2.161223 3.221492 1.106653 6.710003 7.801962 16 17 18 19 20 16 H 0.000000 17 H 5.000781 0.000000 18 H 3.297120 6.567543 0.000000 19 H 7.306804 5.201957 6.374933 0.000000 20 H 6.523703 5.168286 5.174864 1.805794 0.000000 21 H 7.075510 4.298090 6.471786 1.818893 1.787485 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332370 -1.934747 -0.052084 2 6 0 2.983672 -0.716884 0.213368 3 6 0 2.255379 0.479485 0.194063 4 6 0 0.865536 0.492489 -0.077699 5 6 0 0.228045 -0.749678 -0.337317 6 6 0 0.956296 -1.949011 -0.326918 7 6 0 0.116542 1.786245 -0.122313 8 8 0 0.933853 2.857286 0.006059 9 8 0 -1.095907 1.906515 -0.260163 10 8 0 -1.114361 -0.825582 -0.689727 11 6 0 -2.071225 -0.680781 0.300551 12 8 0 -1.787232 -0.627984 1.479408 13 6 0 -3.443399 -0.618957 -0.307713 14 1 0 2.895655 -2.880362 -0.045106 15 1 0 4.061786 -0.699003 0.431510 16 1 0 2.760720 1.434327 0.392579 17 1 0 0.426545 -2.888545 -0.541346 18 1 0 0.361808 3.658053 -0.021263 19 1 0 -4.208949 -0.757997 0.475177 20 1 0 -3.570619 0.379465 -0.773665 21 1 0 -3.557066 -1.376776 -1.106131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1197674 0.7423025 0.4919609 Leave Link 202 at Tue Nov 11 03:32:29 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1578384206 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2095 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7817 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.569 Ang**2 GePol: Cavity volume = 203.838 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 03:32:30 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70863207872 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 03:33:30 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:33:31 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585746755051 Leave Link 401 at Tue Nov 11 03:33:34 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14033D-09 Emax= 0.83753D-09 E= -648.291538435194 DIIS: error= 7.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291538435194 IErMin= 1 ErrMin= 7.07D-04 ErrMax= 7.07D-04 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 2.62D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=4.08D-03 OVMax= 5.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.72898D-10 Emax= 0.62195D-09 E= -648.291881569293 Delta-E= -0.000343134098 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291881569293 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 6.83D-06 BMatP= 2.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.198D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.198D-01 0.980D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=1.75D-03 DE=-3.43D-04 OVMax= 2.20D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.39D-05 CP: 1.00D+00 9.42D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.93322D-10 Emax= 0.50635D-09 E= -648.291860769841 Delta-E= 0.000020799452 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291881569293 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 4.42D-04 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 6.83D-06 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: -0.411D-02 0.703D+00 0.302D+00 Coeff-En: 0.000D+00 0.786D+00 0.214D+00 Coeff: -0.132D-02 0.759D+00 0.242D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=1.20D-03 DE= 2.08D-05 OVMax= 1.57D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.04D-06 CP: 1.00D+00 9.60D-01 3.96D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12315D-09 Emax= 0.66447D-09 E= -648.291886388496 Delta-E= -0.000025618655 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291886388496 IErMin= 4 ErrMin= 3.30D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 6.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-03 0.267D+00 0.449D-01 0.688D+00 Coeff: -0.346D-03 0.267D+00 0.449D-01 0.688D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=1.26D-04 DE=-2.56D-05 OVMax= 1.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 9.69D-01 3.18D-01 6.68D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18600D-09 Emax= 0.83653D-09 E= -648.291886738213 Delta-E= -0.000000349718 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291886738213 IErMin= 5 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 7.66D-08 BMatP= 5.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-04 0.164D+00 0.237D-01 0.464D+00 0.347D+00 Coeff: -0.360D-04 0.164D+00 0.237D-01 0.464D+00 0.347D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=5.32D-05 DE=-3.50D-07 OVMax= 5.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.99D-07 CP: 1.00D+00 9.69D-01 3.19D-01 7.04D-01 4.16D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14322D-09 Emax= 0.80822D-09 E= -648.291886796272 Delta-E= -0.000000058058 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291886796272 IErMin= 6 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 7.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-04 0.740D-01 0.105D-01 0.212D+00 0.186D+00 0.518D+00 Coeff: -0.138D-04 0.740D-01 0.105D-01 0.212D+00 0.186D+00 0.518D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=1.21D-05 DE=-5.81D-08 OVMax= 1.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 9.69D-01 3.20D-01 7.06D-01 4.24D-01 CP: 6.55D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12527D-09 Emax= 0.94415D-09 E= -648.291886796873 Delta-E= -0.000000000602 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291886796873 IErMin= 7 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 7.03D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-05 0.217D-01 0.305D-02 0.638D-01 0.682D-01 0.406D+00 Coeff-Com: 0.437D+00 Coeff: -0.828D-05 0.217D-01 0.305D-02 0.638D-01 0.682D-01 0.406D+00 Coeff: 0.437D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=7.10D-06 DE=-6.02D-10 OVMax= 8.65D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.57D-08 CP: 1.00D+00 9.69D-01 3.20D-01 7.06D-01 4.19D-01 CP: 7.49D-01 5.45D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11725D-09 Emax= 0.72281D-09 E= -648.291886797401 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291886797401 IErMin= 8 ErrMin= 4.73D-07 ErrMax= 4.73D-07 EMaxC= 1.00D-01 BMatC= 6.44D-11 BMatP= 7.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-05 0.548D-02 0.763D-03 0.168D-01 0.226D-01 0.208D+00 Coeff-Com: 0.297D+00 0.449D+00 Coeff: -0.590D-05 0.548D-02 0.763D-03 0.168D-01 0.226D-01 0.208D+00 Coeff: 0.297D+00 0.449D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=2.23D-06 DE=-5.28D-10 OVMax= 1.62D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 9.69D-01 3.20D-01 7.06D-01 4.25D-01 CP: 7.56D-01 5.58D-01 5.42D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13916D-09 Emax= 0.72221D-09 E= -648.291886797506 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 5.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291886797506 IErMin= 9 ErrMin= 5.24D-08 ErrMax= 5.24D-08 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 6.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-05 0.146D-02 0.191D-03 0.466D-02 0.739D-02 0.811D-01 Coeff-Com: 0.125D+00 0.230D+00 0.549D+00 Coeff: -0.264D-05 0.146D-02 0.191D-03 0.466D-02 0.739D-02 0.811D-01 Coeff: 0.125D+00 0.230D+00 0.549D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=2.95D-07 DE=-1.05D-10 OVMax= 6.15D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20420D-09 Emax= 0.89257D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291886798 A.U. after 9 cycles Convg = 0.8893D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417308429620D+02 PE=-3.072335984655D+03 EE= 1.003155416475D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272871 (a.u.) = -648.291887 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277351 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.65 -0.25 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.023 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.13 0.112 -1.49 1.98 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.06 0.157 -3.13 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.29 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291886798 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:37:10 2003, MaxMem= 12582912 cpu: 214.9 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 03:37:32 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 03:37:32 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 03:38:02 2003, MaxMem= 12582912 cpu: 29.2 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.34894406D-01-6.64365539D-02-7.17769083D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014531 0.000037454 0.000003840 2 6 0.000012664 -0.000036076 0.000014629 3 6 0.000057313 0.000013886 -0.000019527 4 6 -0.000128110 -0.000019304 0.000030162 5 6 0.000165470 -0.000116922 0.000091353 6 6 -0.000015285 0.000046279 -0.000056347 7 6 -0.000210184 0.000142995 0.000047465 8 8 0.000123535 -0.000105251 -0.000015984 9 8 0.000095093 0.000020979 -0.000041144 10 8 0.000006708 0.000158538 -0.000211711 11 6 -0.000152606 -0.000088112 0.000238676 12 8 -0.000009303 -0.000017646 -0.000048832 13 6 0.000086646 0.000005975 -0.000065654 14 1 0.000007250 0.000009134 -0.000008351 15 1 0.000016413 0.000004039 0.000023138 16 1 0.000011740 -0.000012473 0.000014712 17 1 -0.000011855 0.000015980 -0.000009179 18 1 -0.000010704 -0.000038439 -0.000002570 19 1 -0.000006330 -0.000009510 0.000005902 20 1 -0.000032534 -0.000018770 0.000018376 21 1 0.000008610 0.000007243 -0.000008957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238676 RMS 0.000075891 Leave Link 716 at Tue Nov 11 03:38:02 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218508 RMS 0.000042348 Search for a local minimum. Step number 21 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 21 Eigenvalues --- 0.00191 0.00644 0.00753 0.01794 0.02056 Eigenvalues --- 0.02087 0.02125 0.02138 0.02153 0.02158 Eigenvalues --- 0.02193 0.02400 0.03627 0.03870 0.05980 Eigenvalues --- 0.07311 0.07639 0.09365 0.14699 0.15926 Eigenvalues --- 0.15980 0.15992 0.16025 0.16065 0.16357 Eigenvalues --- 0.16817 0.19340 0.21986 0.22360 0.24313 Eigenvalues --- 0.24842 0.25140 0.27316 0.28281 0.30975 Eigenvalues --- 0.33315 0.33943 0.34245 0.34591 0.34935 Eigenvalues --- 0.34948 0.35056 0.35836 0.36150 0.36664 Eigenvalues --- 0.41642 0.41890 0.44399 0.45707 0.46261 Eigenvalues --- 0.46928 0.49549 0.52054 0.55108 0.59843 Eigenvalues --- 0.93363 1.007061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.87567908D-06. Quartic linear search produced a step of 0.07526. Iteration 1 RMS(Cart)= 0.00473061 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65764 -0.00007 0.00000 -0.00046 -0.00046 2.65718 R2 2.65190 -0.00002 0.00000 -0.00001 -0.00001 2.65188 R3 2.08001 -0.00001 0.00000 -0.00004 -0.00004 2.07997 R4 2.64702 -0.00002 0.00000 0.00007 0.00007 2.64709 R5 2.07890 -0.00002 0.00000 -0.00012 -0.00012 2.07878 R6 2.67627 -0.00007 0.00000 -0.00058 -0.00058 2.67569 R7 2.07569 -0.00002 0.00000 -0.00011 -0.00011 2.07558 R8 2.68366 0.00006 0.00000 0.00047 0.00047 2.68413 R9 2.82625 0.00002 0.00000 0.00069 0.00069 2.82694 R10 2.65159 -0.00005 0.00000 -0.00037 -0.00037 2.65121 R11 2.62666 -0.00010 0.00000 -0.00087 -0.00087 2.62579 R12 2.07813 -0.00002 0.00000 -0.00011 -0.00011 2.07802 R13 2.55750 -0.00018 0.00000 -0.00186 -0.00186 2.55563 R14 2.31713 0.00009 0.00000 0.00044 0.00044 2.31757 R15 1.86040 -0.00004 0.00000 -0.00010 -0.00010 1.86030 R16 2.61658 -0.00022 -0.00001 -0.00259 -0.00259 2.61398 R17 2.29362 0.00005 0.00000 0.00048 0.00048 2.29410 R18 2.83879 0.00003 0.00000 0.00034 0.00034 2.83913 R19 2.08583 -0.00001 0.00000 -0.00026 -0.00026 2.08556 R20 2.09593 -0.00001 0.00000 -0.00005 -0.00005 2.09588 R21 2.09127 0.00000 0.00000 0.00009 0.00009 2.09136 A1 2.09426 0.00001 0.00000 0.00005 0.00005 2.09431 A2 2.10106 -0.00001 0.00000 0.00001 0.00001 2.10107 A3 2.08786 0.00000 0.00000 -0.00006 -0.00006 2.08780 A4 2.09005 -0.00001 0.00000 -0.00014 -0.00014 2.08991 A5 2.10059 0.00000 0.00000 0.00010 0.00010 2.10069 A6 2.09254 0.00000 0.00000 0.00005 0.00005 2.09258 A7 2.11851 0.00001 0.00000 0.00008 0.00008 2.11859 A8 2.09528 0.00000 0.00000 -0.00004 -0.00004 2.09524 A9 2.06939 -0.00001 0.00000 -0.00004 -0.00004 2.06935 A10 2.05735 0.00001 0.00000 0.00022 0.00022 2.05757 A11 2.10034 -0.00005 0.00000 -0.00013 -0.00013 2.10021 A12 2.12514 0.00004 0.00000 0.00000 0.00000 2.12514 A13 2.10981 -0.00005 0.00000 -0.00051 -0.00051 2.10930 A14 2.12663 0.00003 -0.00001 -0.00066 -0.00066 2.12596 A15 2.04480 0.00002 0.00001 0.00123 0.00124 2.04604 A16 2.09635 0.00003 0.00000 0.00031 0.00031 2.09667 A17 2.11676 -0.00002 0.00000 -0.00031 -0.00031 2.11645 A18 2.07007 -0.00001 0.00000 -0.00001 -0.00001 2.07006 A19 1.95986 -0.00004 0.00000 0.00019 0.00019 1.96005 A20 2.19370 0.00002 0.00000 -0.00042 -0.00042 2.19328 A21 2.12962 0.00002 0.00000 0.00023 0.00023 2.12985 A22 1.86520 -0.00001 0.00000 0.00057 0.00057 1.86577 A23 2.07188 0.00002 0.00000 0.00079 0.00079 2.07267 A24 2.13826 -0.00003 0.00000 -0.00012 -0.00012 2.13814 A25 1.92405 0.00005 0.00000 0.00074 0.00074 1.92479 A26 2.22083 -0.00003 0.00000 -0.00060 -0.00060 2.22023 A27 1.91894 0.00002 0.00000 0.00067 0.00067 1.91961 A28 1.88802 -0.00004 0.00000 -0.00090 -0.00090 1.88711 A29 1.93667 0.00001 0.00000 -0.00004 -0.00004 1.93663 A30 1.90903 0.00003 0.00000 0.00117 0.00117 1.91020 A31 1.93289 -0.00001 0.00000 -0.00015 -0.00015 1.93274 A32 1.87713 -0.00001 0.00000 -0.00077 -0.00078 1.87635 D1 -0.00675 0.00001 0.00000 0.00183 0.00184 -0.00491 D2 3.13947 0.00000 0.00000 0.00114 0.00114 3.14061 D3 3.13569 0.00001 0.00000 0.00202 0.00203 3.13772 D4 -0.00128 0.00001 0.00000 0.00133 0.00133 0.00005 D5 -0.00012 0.00000 0.00000 -0.00004 -0.00004 -0.00016 D6 3.13721 0.00000 0.00000 -0.00040 -0.00040 3.13681 D7 3.14063 0.00000 0.00000 -0.00022 -0.00022 3.14041 D8 -0.00522 0.00000 0.00000 -0.00058 -0.00059 -0.00581 D9 0.00914 -0.00001 0.00000 -0.00132 -0.00132 0.00782 D10 -3.13286 -0.00001 0.00000 -0.00157 -0.00157 -3.13443 D11 -3.13705 0.00000 0.00000 -0.00063 -0.00063 -3.13768 D12 0.00413 0.00000 0.00000 -0.00088 -0.00088 0.00325 D13 -0.00451 0.00000 0.00000 -0.00097 -0.00097 -0.00548 D14 -3.11790 -0.00002 -0.00002 -0.00470 -0.00473 -3.12263 D15 3.13749 0.00000 0.00000 -0.00072 -0.00072 3.13676 D16 0.02410 -0.00002 -0.00002 -0.00446 -0.00448 0.01962 D17 -0.00247 0.00001 0.00001 0.00278 0.00279 0.00032 D18 -3.07514 -0.00001 0.00001 0.00157 0.00158 -3.07356 D19 3.11050 0.00003 0.00003 0.00658 0.00660 3.11710 D20 0.03783 0.00001 0.00002 0.00536 0.00539 0.04322 D21 0.09139 -0.00002 0.00004 -0.00438 -0.00433 0.08706 D22 -3.05247 0.00004 0.00005 -0.00125 -0.00120 -3.05366 D23 -3.02088 -0.00004 0.00003 -0.00827 -0.00824 -3.02912 D24 0.11845 0.00002 0.00003 -0.00514 -0.00510 0.11334 D25 0.00477 -0.00001 0.00000 -0.00232 -0.00232 0.00245 D26 -3.13268 -0.00001 0.00000 -0.00197 -0.00197 -3.13464 D27 3.08056 0.00001 0.00000 -0.00123 -0.00123 3.07933 D28 -0.05688 0.00000 0.00000 -0.00087 -0.00088 -0.05776 D29 -1.34683 -0.00007 -0.00007 -0.00889 -0.00895 -1.35578 D30 1.86125 -0.00009 -0.00007 -0.01000 -0.01006 1.85118 D31 -3.12814 0.00003 0.00001 0.00146 0.00147 -3.12667 D32 0.01562 -0.00003 0.00000 -0.00154 -0.00154 0.01409 D33 -0.13565 0.00002 0.00002 0.00366 0.00368 -0.13197 D34 3.01577 0.00002 0.00002 0.00234 0.00236 3.01813 D35 2.89545 0.00000 0.00004 0.00199 0.00203 2.89747 D36 -1.30407 0.00002 0.00004 0.00325 0.00329 -1.30077 D37 0.75113 0.00000 0.00004 0.00174 0.00178 0.75291 D38 -0.23574 0.00001 0.00003 0.00060 0.00063 -0.23511 D39 1.84793 0.00003 0.00003 0.00186 0.00189 1.84982 D40 -2.38006 0.00000 0.00003 0.00035 0.00038 -2.37968 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.016177 0.001800 NO RMS Displacement 0.004735 0.001200 NO Predicted change in Energy=-2.722886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 03:38:02 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939786 -2.318652 0.100518 2 6 0 -2.797103 -1.258041 -0.241945 3 6 0 -2.304244 0.052886 -0.269168 4 6 0 -0.950704 0.338241 0.033021 5 6 0 -0.102467 -0.748978 0.373501 6 6 0 -0.594679 -2.062320 0.407569 7 6 0 -0.455140 1.749672 0.020412 8 8 0 -1.449666 2.640910 -0.193009 9 8 0 0.709221 2.100168 0.180038 10 8 0 1.217526 -0.554458 0.761461 11 6 0 2.165041 -0.290789 -0.211218 12 8 0 1.916964 -0.354382 -1.397883 13 6 0 3.481517 0.055623 0.424470 14 1 0 -2.316827 -3.352345 0.128758 15 1 0 -3.852324 -1.452230 -0.484618 16 1 0 -2.971140 0.885885 -0.529425 17 1 0 0.092899 -2.875293 0.682379 18 1 0 -1.036638 3.534478 -0.199645 19 1 0 4.285975 0.019226 -0.330201 20 1 0 3.406603 1.083197 0.835039 21 1 0 3.704820 -0.624614 1.268386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406119 0.000000 3 C 2.427692 1.400778 0.000000 4 C 2.835828 2.456199 1.415916 0.000000 5 C 2.431899 2.810513 2.429780 1.420380 0.000000 6 C 1.403316 2.432982 2.802620 2.455552 1.402961 7 C 4.331495 3.820989 2.526287 1.495954 2.547999 8 O 4.992357 4.125506 2.726532 2.366926 3.691507 9 O 5.152624 4.873392 3.670712 2.425150 2.968821 10 O 3.676662 4.197511 3.719399 2.455353 1.389508 11 C 4.589010 5.055630 4.482854 3.187977 2.386090 12 O 4.580183 4.937126 4.388446 3.278831 2.715070 13 C 5.927280 6.449100 5.827193 4.458440 3.673544 14 H 1.100673 2.180412 3.428425 3.936482 3.426486 15 H 2.179650 1.100041 2.169872 3.448643 3.910545 16 H 3.424847 2.170104 1.098350 2.167584 3.423059 17 H 2.186370 3.438312 3.902046 3.440577 2.157495 18 H 5.930000 5.105807 3.705826 3.205845 4.421444 19 H 6.664179 7.197860 6.590588 5.258945 4.510405 20 H 6.379339 6.717683 5.907164 4.492696 3.985405 21 H 6.007932 6.705023 6.239545 4.911936 3.913019 6 7 8 9 10 6 C 0.000000 7 C 3.834141 0.000000 8 O 4.817891 1.352383 0.000000 9 O 4.367864 1.226403 2.256626 0.000000 10 O 2.383899 2.942104 4.270282 2.764682 0.000000 11 C 3.337256 3.329036 4.654170 2.826512 1.383261 12 O 3.533421 3.473540 4.664514 3.158052 2.278599 13 C 4.593620 4.304687 5.601925 3.453337 2.368843 14 H 2.169722 5.432145 6.064208 6.236145 4.551938 15 H 3.432267 4.695540 4.755166 5.819708 5.297366 16 H 3.900953 2.716377 2.346949 3.939909 4.613664 17 H 1.099640 4.704130 5.794334 5.038592 2.580177 18 H 5.646962 1.890000 0.984428 2.291163 4.767009 19 H 5.357044 5.059203 6.307902 4.169392 3.306996 20 H 5.107570 4.002607 5.202567 2.956201 2.734847 21 H 4.614509 4.949741 6.274397 4.193155 2.539395 11 12 13 14 15 11 C 0.000000 12 O 1.213985 0.000000 13 C 1.502401 2.436576 0.000000 14 H 5.438368 5.407716 6.732198 0.000000 15 H 6.134523 5.943400 7.542234 2.518813 0.000000 16 H 5.278842 5.117229 6.575411 4.338655 2.499055 17 H 3.431028 3.742953 4.487708 2.518105 4.353363 18 H 4.988341 5.028197 5.736347 7.012493 5.733808 19 H 2.146771 2.625213 1.103633 7.427996 8.271695 20 H 2.126962 3.044930 1.109094 7.275336 7.801405 21 H 2.161385 3.221560 1.106698 6.708166 7.801820 16 17 18 19 20 16 H 0.000000 17 H 5.000326 0.000000 18 H 3.296376 6.568027 0.000000 19 H 7.311395 5.194752 6.379988 0.000000 20 H 6.525052 5.164648 5.178971 1.806409 0.000000 21 H 7.076876 4.295920 6.475692 1.818723 1.786993 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325512 -1.940532 -0.049907 2 6 0 2.981840 -0.724505 0.210247 3 6 0 2.257779 0.474436 0.188899 4 6 0 0.867974 0.491858 -0.081204 5 6 0 0.225496 -0.748533 -0.338362 6 6 0 0.949199 -1.950340 -0.323705 7 6 0 0.122474 1.788176 -0.122045 8 8 0 0.941586 2.855759 0.013086 9 8 0 -1.089919 1.911798 -0.259472 10 8 0 -1.116755 -0.818914 -0.690699 11 6 0 -2.072802 -0.678778 0.299124 12 8 0 -1.788711 -0.630780 1.478424 13 6 0 -3.445424 -0.613032 -0.308163 14 1 0 2.884897 -2.888403 -0.039444 15 1 0 4.060320 -0.709938 0.426487 16 1 0 2.766720 1.427848 0.384744 17 1 0 0.415910 -2.888652 -0.534373 18 1 0 0.372005 3.658323 -0.010761 19 1 0 -4.211123 -0.753487 0.474130 20 1 0 -3.570115 0.386849 -0.771605 21 1 0 -3.560514 -1.367941 -1.109192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1189756 0.7424792 0.4917856 Leave Link 202 at Tue Nov 11 03:38:03 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1376048726 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2094 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.11D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7817 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.582 Ang**2 GePol: Cavity volume = 203.855 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 456 Leave Link 301 at Tue Nov 11 03:38:04 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70857081310 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 03:39:04 2003, MaxMem= 12582912 cpu: 59.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:39:05 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Nov 11 03:39:06 2003, MaxMem= 12582912 cpu: 0.8 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14999D-09 Emax= 0.82748D-09 E= -648.291788186851 DIIS: error= 3.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291788186851 IErMin= 1 ErrMin= 3.08D-04 ErrMax= 3.08D-04 EMaxC= 1.00D-01 BMatC= 6.77D-05 BMatP= 6.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.63D-05 MaxDP=1.50D-03 OVMax= 2.52D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.63D-05 CP: 1.00D+00 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15708D-09 Emax= 0.73261D-09 E= -648.291883520918 Delta-E= -0.000095334068 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291883520918 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 6.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.607D-01 0.939D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.606D-01 0.939D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=1.18D-03 DE=-9.53D-05 OVMax= 1.67D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 9.38D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12131D-09 Emax= 0.60436D-09 E= -648.291870430120 Delta-E= 0.000013090798 Rises=F Damp=F DIIS: error= 3.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291883520918 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 3.17D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 3.51D-06 IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01 Coeff-Com: -0.184D-02 0.711D+00 0.291D+00 Coeff-En: 0.000D+00 0.793D+00 0.207D+00 Coeff: -0.662D-03 0.763D+00 0.237D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=7.57D-04 DE= 1.31D-05 OVMax= 1.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 1.00D+00 9.63D-01 3.95D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14470D-09 Emax= 0.83589D-09 E= -648.291885772580 Delta-E= -0.000015342460 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291885772580 IErMin= 4 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 3.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-03 0.293D+00 0.133D-01 0.694D+00 Coeff: -0.645D-03 0.293D+00 0.133D-01 0.694D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=1.30D-04 DE=-1.53D-05 OVMax= 1.62D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 9.73D-01 2.80D-01 6.95D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17952D-09 Emax= 0.73980D-09 E= -648.291886144360 Delta-E= -0.000000371780 Rises=F Damp=F DIIS: error= 8.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291886144360 IErMin= 5 ErrMin= 8.98D-06 ErrMax= 8.98D-06 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 5.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-04 0.161D+00-0.493D-02 0.470D+00 0.374D+00 Coeff: -0.964D-04 0.161D+00-0.493D-02 0.470D+00 0.374D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=3.53D-05 DE=-3.72D-07 OVMax= 3.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 9.73D-01 2.80D-01 7.44D-01 4.53D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16544D-09 Emax= 0.93372D-09 E= -648.291886169501 Delta-E= -0.000000025141 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291886169501 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-04 0.748D-01-0.255D-02 0.227D+00 0.217D+00 0.483D+00 Coeff: -0.302D-04 0.748D-01-0.255D-02 0.227D+00 0.217D+00 0.483D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=8.42D-06 DE=-2.51D-08 OVMax= 1.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 9.72D-01 2.83D-01 7.49D-01 4.65D-01 CP: 6.23D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16669D-09 Emax= 0.75046D-09 E= -648.291886170187 Delta-E= -0.000000000686 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291886170187 IErMin= 7 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-04 0.246D-01-0.613D-03 0.779D-01 0.887D-01 0.365D+00 Coeff-Com: 0.445D+00 Coeff: -0.138D-04 0.246D-01-0.613D-03 0.779D-01 0.887D-01 0.365D+00 Coeff: 0.445D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=5.04D-06 DE=-6.86D-10 OVMax= 6.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.18D-08 CP: 1.00D+00 9.73D-01 2.83D-01 7.49D-01 4.61D-01 CP: 6.89D-01 5.71D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13114D-09 Emax= 0.89650D-09 E= -648.291886170423 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291886170423 IErMin= 8 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 3.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04 0.567D-02-0.194D-04 0.194D-01 0.280D-01 0.180D+00 Coeff-Com: 0.314D+00 0.452D+00 Coeff: -0.108D-04 0.567D-02-0.194D-04 0.194D-01 0.280D-01 0.180D+00 Coeff: 0.314D+00 0.452D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=1.73D-06 DE=-2.37D-10 OVMax= 1.54D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 9.73D-01 2.83D-01 7.48D-01 4.67D-01 CP: 6.99D-01 5.92D-01 5.25D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21665D-09 Emax= 0.89404D-09 E= -648.291886170351 Delta-E= 0.000000000072 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -648.291886170423 IErMin= 9 ErrMin= 3.90D-08 ErrMax= 3.90D-08 EMaxC= 1.00D-01 BMatC= 8.38D-13 BMatP= 4.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-05 0.204D-02-0.167D-04 0.725D-02 0.111D-01 0.796D-01 Coeff-Com: 0.146D+00 0.234D+00 0.520D+00 Coeff: -0.546D-05 0.204D-02-0.167D-04 0.725D-02 0.111D-01 0.796D-01 Coeff: 0.146D+00 0.234D+00 0.520D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.93D-09 MaxDP=2.89D-07 DE= 7.21D-11 OVMax= 4.96D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17050D-09 Emax= 0.66300D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291886170 A.U. after 9 cycles Convg = 0.5932D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417344577406D+02 PE=-3.072295469018D+03 EE= 1.003131520235D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272829 (a.u.) = -648.291886 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277341 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.73 0.005 -0.03 0.66 -0.25 5 C5 2.80 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.12 1.60 -0.88 7 C7 6.62 -0.023 0.01 1.21 -0.73 8 O8 10.99 0.044 -0.30 1.75 -1.26 9 O9 10.13 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.40 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.07 0.157 -3.15 2.33 -1.53 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.28 0.036 -1.81 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291886170 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:42:39 2003, MaxMem= 12582912 cpu: 212.9 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 03:43:01 2003, MaxMem= 12582912 cpu: 22.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 03:43:01 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 03:43:31 2003, MaxMem= 12582912 cpu: 29.2 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.39078317D-01-6.62301446D-02-7.17120584D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001021 -0.000071187 0.000014824 2 6 -0.000020200 0.000050210 -0.000018314 3 6 -0.000088329 -0.000015385 -0.000019743 4 6 0.000184686 0.000054300 0.000076053 5 6 -0.000323706 0.000146297 -0.000174615 6 6 0.000068353 -0.000068618 0.000053627 7 6 0.000473044 -0.000318497 -0.000040751 8 8 -0.000369371 0.000258141 0.000004464 9 8 -0.000143524 -0.000046080 0.000002508 10 8 -0.000006505 -0.000043930 0.000395250 11 6 0.000216031 0.000041139 -0.000401270 12 8 0.000045533 -0.000012907 0.000059559 13 6 -0.000112230 -0.000042776 0.000109640 14 1 0.000019536 0.000010704 0.000018368 15 1 -0.000019485 -0.000003530 -0.000005723 16 1 -0.000016425 0.000011089 -0.000004149 17 1 0.000013349 -0.000022253 0.000024693 18 1 0.000019319 0.000016576 0.000011930 19 1 0.000006998 0.000038960 -0.000052069 20 1 0.000052473 0.000030516 -0.000020637 21 1 0.000001473 -0.000012770 -0.000033646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473044 RMS 0.000137707 Leave Link 716 at Tue Nov 11 03:43:31 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000434062 RMS 0.000074032 Search for a local minimum. Step number 22 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 Trust test=-2.30D-01 RLast= 2.27D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.60543. Iteration 1 RMS(Cart)= 0.00286822 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65718 0.00009 0.00028 0.00000 0.00028 2.65746 R2 2.65188 0.00003 0.00001 0.00000 0.00001 2.65189 R3 2.07997 -0.00002 0.00002 0.00000 0.00002 2.07999 R4 2.64709 0.00002 -0.00004 0.00000 -0.00004 2.64705 R5 2.07878 0.00002 0.00007 0.00000 0.00007 2.07885 R6 2.67569 0.00011 0.00035 0.00000 0.00035 2.67605 R7 2.07558 0.00002 0.00007 0.00000 0.00007 2.07565 R8 2.68413 -0.00009 -0.00028 0.00000 -0.00028 2.68384 R9 2.82694 -0.00009 -0.00042 0.00000 -0.00042 2.82653 R10 2.65121 0.00005 0.00023 0.00000 0.00023 2.65144 R11 2.62579 0.00022 0.00052 0.00000 0.00052 2.62631 R12 2.07802 0.00003 0.00007 0.00000 0.00007 2.07809 R13 2.55563 0.00043 0.00113 0.00000 0.00113 2.55676 R14 2.31757 -0.00015 -0.00026 0.00000 -0.00026 2.31730 R15 1.86030 0.00002 0.00006 0.00000 0.00006 1.86036 R16 2.61398 0.00036 0.00157 0.00000 0.00157 2.61555 R17 2.29410 -0.00007 -0.00029 0.00000 -0.00029 2.29381 R18 2.83913 -0.00003 -0.00021 0.00000 -0.00021 2.83892 R19 2.08556 0.00003 0.00016 0.00000 0.00016 2.08572 R20 2.09588 0.00002 0.00003 0.00000 0.00003 2.09591 R21 2.09136 -0.00001 -0.00005 0.00000 -0.00005 2.09131 A1 2.09431 -0.00001 -0.00003 0.00000 -0.00003 2.09428 A2 2.10107 0.00002 -0.00001 0.00000 -0.00001 2.10107 A3 2.08780 -0.00001 0.00003 0.00000 0.00003 2.08783 A4 2.08991 0.00000 0.00008 0.00000 0.00008 2.08999 A5 2.10069 0.00000 -0.00006 0.00000 -0.00006 2.10063 A6 2.09258 -0.00001 -0.00003 0.00000 -0.00003 2.09255 A7 2.11859 -0.00002 -0.00005 0.00000 -0.00005 2.11854 A8 2.09524 0.00000 0.00002 0.00000 0.00002 2.09527 A9 2.06935 0.00001 0.00003 0.00000 0.00003 2.06938 A10 2.05757 -0.00002 -0.00013 0.00000 -0.00013 2.05744 A11 2.10021 0.00002 0.00008 0.00000 0.00008 2.10029 A12 2.12514 -0.00001 0.00000 0.00000 0.00000 2.12514 A13 2.10930 0.00007 0.00031 0.00000 0.00031 2.10961 A14 2.12596 0.00003 0.00040 0.00000 0.00040 2.12637 A15 2.04604 -0.00010 -0.00075 0.00000 -0.00075 2.04529 A16 2.09667 -0.00004 -0.00019 0.00000 -0.00019 2.09648 A17 2.11645 0.00001 0.00019 0.00000 0.00019 2.11664 A18 2.07006 0.00002 0.00000 0.00000 0.00000 2.07006 A19 1.96005 -0.00001 -0.00011 0.00000 -0.00011 1.95993 A20 2.19328 0.00000 0.00025 0.00000 0.00025 2.19354 A21 2.12985 0.00001 -0.00014 0.00000 -0.00014 2.12971 A22 1.86577 -0.00003 -0.00034 0.00000 -0.00034 1.86542 A23 2.07267 -0.00004 -0.00048 0.00000 -0.00048 2.07219 A24 2.13814 0.00006 0.00007 0.00000 0.00007 2.13821 A25 1.92479 -0.00006 -0.00045 0.00000 -0.00045 1.92434 A26 2.22023 0.00000 0.00037 0.00000 0.00037 2.22059 A27 1.91961 -0.00004 -0.00040 0.00000 -0.00040 1.91920 A28 1.88711 0.00007 0.00055 0.00000 0.00055 1.88766 A29 1.93663 -0.00001 0.00003 0.00000 0.00003 1.93666 A30 1.91020 -0.00004 -0.00071 0.00000 -0.00071 1.90949 A31 1.93274 0.00002 0.00009 0.00000 0.00009 1.93283 A32 1.87635 0.00001 0.00047 0.00000 0.00047 1.87682 D1 -0.00491 -0.00001 -0.00111 0.00000 -0.00111 -0.00602 D2 3.14061 0.00000 -0.00069 0.00000 -0.00069 3.13992 D3 3.13772 -0.00001 -0.00123 0.00000 -0.00123 3.13649 D4 0.00005 0.00000 -0.00081 0.00000 -0.00081 -0.00075 D5 -0.00016 -0.00001 0.00002 0.00000 0.00002 -0.00014 D6 3.13681 0.00000 0.00024 0.00000 0.00024 3.13705 D7 3.14041 0.00000 0.00014 0.00000 0.00014 3.14054 D8 -0.00581 0.00000 0.00036 0.00000 0.00036 -0.00545 D9 0.00782 0.00002 0.00080 0.00000 0.00080 0.00862 D10 -3.13443 0.00001 0.00095 0.00000 0.00095 -3.13348 D11 -3.13768 0.00001 0.00038 0.00000 0.00038 -3.13730 D12 0.00325 0.00000 0.00053 0.00000 0.00053 0.00378 D13 -0.00548 0.00000 0.00059 0.00000 0.00059 -0.00490 D14 -3.12263 0.00001 0.00286 0.00000 0.00286 -3.11977 D15 3.13676 0.00000 0.00044 0.00000 0.00044 3.13720 D16 0.01962 0.00002 0.00271 0.00000 0.00271 0.02233 D17 0.00032 -0.00002 -0.00169 0.00000 -0.00169 -0.00137 D18 -3.07356 0.00001 -0.00095 0.00000 -0.00095 -3.07452 D19 3.11710 -0.00003 -0.00400 0.00000 -0.00400 3.11310 D20 0.04322 0.00000 -0.00326 0.00000 -0.00326 0.03995 D21 0.08706 0.00008 0.00262 0.00000 0.00262 0.08968 D22 -3.05366 -0.00001 0.00072 0.00000 0.00072 -3.05294 D23 -3.02912 0.00010 0.00499 0.00000 0.00499 -3.02413 D24 0.11334 0.00000 0.00309 0.00000 0.00309 0.11643 D25 0.00245 0.00002 0.00141 0.00000 0.00141 0.00385 D26 -3.13464 0.00002 0.00119 0.00000 0.00119 -3.13345 D27 3.07933 0.00000 0.00074 0.00000 0.00074 3.08008 D28 -0.05776 0.00000 0.00053 0.00000 0.00053 -0.05723 D29 -1.35578 -0.00003 0.00542 0.00000 0.00542 -1.35036 D30 1.85118 -0.00001 0.00609 0.00000 0.00609 1.85727 D31 -3.12667 -0.00006 -0.00089 0.00000 -0.00089 -3.12756 D32 0.01409 0.00003 0.00093 0.00000 0.00093 0.01502 D33 -0.13197 0.00000 -0.00223 0.00000 -0.00223 -0.13420 D34 3.01813 0.00001 -0.00143 0.00000 -0.00143 3.01670 D35 2.89747 0.00001 -0.00123 0.00000 -0.00123 2.89625 D36 -1.30077 -0.00002 -0.00199 0.00000 -0.00199 -1.30277 D37 0.75291 0.00003 -0.00108 0.00000 -0.00108 0.75183 D38 -0.23511 0.00002 -0.00038 0.00000 -0.00038 -0.23549 D39 1.84982 -0.00001 -0.00115 0.00000 -0.00115 1.84868 D40 -2.37968 0.00003 -0.00023 0.00000 -0.00023 -2.37991 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.009795 0.001800 NO RMS Displacement 0.002867 0.001200 NO Predicted change in Energy=-4.108612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 03:43:32 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941006 -2.318854 0.102381 2 6 0 -2.797006 -1.258114 -0.243560 3 6 0 -2.303210 0.052403 -0.272384 4 6 0 -0.949574 0.337260 0.030718 5 6 0 -0.102543 -0.750146 0.372970 6 6 0 -0.595910 -2.063104 0.409977 7 6 0 -0.453774 1.748389 0.019977 8 8 0 -1.449067 2.640574 -0.189665 9 8 0 0.710491 2.098659 0.179730 10 8 0 1.217912 -0.556833 0.760958 11 6 0 2.164918 -0.289285 -0.212338 12 8 0 1.916323 -0.350782 -1.398848 13 6 0 3.481106 0.056914 0.423805 14 1 0 -2.319184 -3.352078 0.132999 15 1 0 -3.852081 -1.451968 -0.487313 16 1 0 -2.969305 0.885514 -0.534478 17 1 0 0.090831 -2.875991 0.687267 18 1 0 -1.035743 3.534053 -0.194462 19 1 0 4.285302 0.022224 -0.331349 20 1 0 3.406356 1.084018 0.835620 21 1 0 3.705015 -0.624667 1.266439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406265 0.000000 3 C 2.427860 1.400757 0.000000 4 C 2.836021 2.456309 1.416102 0.000000 5 C 2.431874 2.810387 2.429713 1.420230 0.000000 6 C 1.403320 2.433094 2.802831 2.455741 1.403081 7 C 4.331411 3.820896 2.526313 1.495733 2.547675 8 O 4.992316 4.125483 2.726725 2.367132 3.691432 9 O 5.152751 4.873360 3.670690 2.424984 2.968848 10 O 3.676575 4.197668 3.719847 2.455738 1.389786 11 C 4.590949 5.055719 4.481576 3.186173 2.386704 12 O 4.583229 4.936944 4.385880 3.275734 2.715631 13 C 5.928481 6.448982 5.826063 4.456909 3.673754 14 H 1.100685 2.180550 3.428569 3.936688 3.426534 15 H 2.179779 1.100081 2.169868 3.448803 3.910458 16 H 3.425050 2.170130 1.098385 2.167797 3.423036 17 H 2.186517 3.438542 3.902289 3.440709 2.157635 18 H 5.929936 5.105813 3.705999 3.205872 4.421222 19 H 6.666010 7.197643 6.588845 5.256831 4.510632 20 H 6.380554 6.718029 5.906865 4.492176 3.986298 21 H 6.008565 6.705045 6.239004 4.910958 3.912994 6 7 8 9 10 6 C 0.000000 7 C 3.834029 0.000000 8 O 4.817886 1.352979 0.000000 9 O 4.368062 1.226264 2.256949 0.000000 10 O 2.383692 2.942385 4.270816 2.765309 0.000000 11 C 3.340042 3.326204 4.652470 2.823358 1.384091 12 O 3.537684 3.469430 4.662209 3.153680 2.279254 13 C 4.595294 4.302028 5.599844 3.450304 2.369052 14 H 2.169757 5.432062 6.064082 6.236317 4.551788 15 H 3.432385 4.695543 4.755205 5.819705 5.297573 16 H 3.901198 2.716592 2.347393 3.939887 4.614250 17 H 1.099677 4.703909 5.794202 5.038721 2.579580 18 H 5.646854 1.890309 0.984462 2.291224 4.767298 19 H 5.359513 5.055879 6.305460 4.165580 3.307163 20 H 5.109176 4.000908 5.200886 2.954213 2.736285 21 H 4.615255 4.947786 6.272687 4.191016 2.538857 11 12 13 14 15 11 C 0.000000 12 O 1.213831 0.000000 13 C 1.502293 2.436560 0.000000 14 H 5.441243 5.412380 6.734178 0.000000 15 H 6.134470 5.942895 7.542049 2.518925 0.000000 16 H 5.276758 5.113212 6.573636 4.338822 2.499068 17 H 3.435429 3.749796 4.490579 2.518342 4.353624 18 H 4.986227 5.025653 5.733644 7.012364 5.733928 19 H 2.146446 2.625023 1.103718 7.431068 8.271310 20 H 2.127286 3.044946 1.109109 7.276980 7.801685 21 H 2.161287 3.221519 1.106671 6.709279 7.801908 16 17 18 19 20 16 H 0.000000 17 H 5.000602 0.000000 18 H 3.296821 6.567745 0.000000 19 H 7.308615 5.199116 6.376927 0.000000 20 H 6.524234 5.166854 5.176484 1.806037 0.000000 21 H 7.076051 4.297234 6.473327 1.818826 1.787291 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329669 -1.937031 -0.051226 2 6 0 2.982953 -0.719886 0.212138 3 6 0 2.256327 0.477498 0.192027 4 6 0 0.866497 0.492243 -0.079083 5 6 0 0.227041 -0.749227 -0.337732 6 6 0 0.953500 -1.949539 -0.325653 7 6 0 0.118877 1.787009 -0.122208 8 8 0 0.936896 2.856694 0.008833 9 8 0 -1.093551 1.908598 -0.259893 10 8 0 -1.115307 -0.822953 -0.690115 11 6 0 -2.071845 -0.679996 0.299990 12 8 0 -1.787809 -0.629093 1.479022 13 6 0 -3.444198 -0.616626 -0.307887 14 1 0 2.891418 -2.883538 -0.042873 15 1 0 4.061213 -0.703310 0.429532 16 1 0 2.763087 1.431780 0.389491 17 1 0 0.422355 -2.888595 -0.538600 18 1 0 0.365821 3.658170 -0.017118 19 1 0 -4.209804 -0.756227 0.474770 20 1 0 -3.570423 0.382374 -0.772847 21 1 0 -3.558428 -1.373297 -1.107337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1194529 0.7423729 0.4918915 Leave Link 202 at Tue Nov 11 03:43:32 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1497312232 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2091 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7804 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.570 Ang**2 GePol: Cavity volume = 203.833 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 03:43:33 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70860829557 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 03:44:34 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:44:34 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Nov 11 03:44:35 2003, MaxMem= 12582912 cpu: 0.8 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15821D-09 Emax= 0.77133D-09 E= -648.291851473597 DIIS: error= 1.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291851473597 IErMin= 1 ErrMin= 1.86D-04 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 2.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.62D-05 MaxDP=9.08D-04 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.62D-05 CP: 1.00D+00 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.92867D-10 Emax= 0.48054D-09 E= -648.291886436226 Delta-E= -0.000034962629 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291886436226 IErMin= 2 ErrMin= 7.53D-05 ErrMax= 7.53D-05 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 2.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-01 0.938D+00 Coeff: 0.618D-01 0.938D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=7.20D-04 DE=-3.50D-05 OVMax= 1.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 9.37D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13365D-09 Emax= 0.77914D-09 E= -648.291881546934 Delta-E= 0.000004889292 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291886436226 IErMin= 2 ErrMin= 7.53D-05 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 7.49D-06 BMatP= 1.31D-06 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01 Coeff-Com: -0.184D-02 0.711D+00 0.291D+00 Coeff-En: 0.000D+00 0.793D+00 0.207D+00 Coeff: -0.772D-03 0.758D+00 0.242D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.61D-06 MaxDP=4.73D-04 DE= 4.89D-06 OVMax= 6.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 9.63D-01 3.81D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14820D-09 Emax= 0.76720D-09 E= -648.291887306181 Delta-E= -0.000005759247 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291887306181 IErMin= 4 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-03 0.295D+00 0.297D-01 0.676D+00 Coeff: -0.677D-03 0.295D+00 0.297D-01 0.676D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=7.57D-05 DE=-5.76D-06 OVMax= 8.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.25D-07 CP: 1.00D+00 9.72D-01 2.80D-01 6.77D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15359D-09 Emax= 0.79333D-09 E= -648.291887414796 Delta-E= -0.000000108615 Rises=F Damp=F DIIS: error= 5.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291887414796 IErMin= 5 ErrMin= 5.57D-06 ErrMax= 5.57D-06 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-04 0.161D+00 0.541D-02 0.460D+00 0.374D+00 Coeff: -0.964D-04 0.161D+00 0.541D-02 0.460D+00 0.374D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=2.20D-05 DE=-1.09D-07 OVMax= 2.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 9.72D-01 2.80D-01 7.26D-01 4.51D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16111D-09 Emax= 0.92410D-09 E= -648.291887424636 Delta-E= -0.000000009840 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291887424636 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-04 0.754D-01 0.243D-02 0.224D+00 0.216D+00 0.482D+00 Coeff: -0.300D-04 0.754D-01 0.243D-02 0.224D+00 0.216D+00 0.482D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=5.31D-06 DE=-9.84D-09 OVMax= 8.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.42D-08 CP: 1.00D+00 9.72D-01 2.82D-01 7.32D-01 4.64D-01 CP: 6.19D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10289D-09 Emax= 0.45415D-09 E= -648.291887424911 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 7.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291887424911 IErMin= 7 ErrMin= 7.90D-07 ErrMax= 7.90D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 4.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-04 0.249D-01 0.108D-02 0.771D-01 0.880D-01 0.365D+00 Coeff-Com: 0.444D+00 Coeff: -0.140D-04 0.249D-01 0.108D-02 0.771D-01 0.880D-01 0.365D+00 Coeff: 0.444D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=3.09D-06 DE=-2.75D-10 OVMax= 3.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 9.72D-01 2.82D-01 7.31D-01 4.59D-01 CP: 6.86D-01 5.73D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.80947D-10 Emax= 0.55645D-09 E= -648.291887424979 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291887424979 IErMin= 8 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.564D-02 0.395D-03 0.190D-01 0.271D-01 0.179D+00 Coeff-Com: 0.311D+00 0.458D+00 Coeff: -0.109D-04 0.564D-02 0.395D-03 0.190D-01 0.271D-01 0.179D+00 Coeff: 0.311D+00 0.458D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.05D-06 DE=-6.75D-11 OVMax= 9.25D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 7.48D-09 CP: 1.00D+00 9.72D-01 2.83D-01 7.30D-01 4.64D-01 CP: 6.97D-01 5.92D-01 5.28D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.24332D-09 Emax= 0.88405D-09 E= -648.291887425054 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291887425054 IErMin= 9 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 3.05D-13 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-05 0.204D-02 0.137D-03 0.710D-02 0.108D-01 0.790D-01 Coeff-Com: 0.145D+00 0.236D+00 0.520D+00 Coeff: -0.543D-05 0.204D-02 0.137D-03 0.710D-02 0.108D-01 0.790D-01 Coeff: 0.145D+00 0.236D+00 0.520D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=1.83D-07 DE=-7.51D-11 OVMax= 3.24D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16824D-09 Emax= 0.77963D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291887425 A.U. after 9 cycles Convg = 0.3672D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417322652040D+02 PE=-3.072319740177D+03 EE= 1.003145856324D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272856 (a.u.) = -648.291887 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277347 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.023 0.01 1.21 -0.73 8 O8 10.99 0.044 -0.30 1.75 -1.26 9 O9 10.13 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.06 0.157 -3.14 2.33 -1.53 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.28 0.036 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291887425 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:48:07 2003, MaxMem= 12582912 cpu: 211.3 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 03:48:29 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 03:48:29 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 03:48:59 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36510277D-01-6.63401148D-02-7.17522775D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013887 -0.000007865 0.000009509 2 6 -0.000000295 -0.000002090 0.000001997 3 6 -0.000000692 0.000005805 -0.000020928 4 6 -0.000004257 0.000008307 0.000046088 5 6 -0.000027001 -0.000012813 -0.000012785 6 6 0.000017625 0.000000750 -0.000013204 7 6 0.000059562 -0.000038809 0.000011964 8 8 -0.000057276 0.000026706 0.000009755 9 8 -0.000005315 0.000000713 -0.000045240 10 8 0.000001274 0.000070975 0.000024598 11 6 -0.000007843 -0.000031977 -0.000012386 12 8 0.000010671 -0.000015584 -0.000007787 13 6 0.000008239 -0.000016658 0.000006924 14 1 0.000016900 0.000012472 0.000000768 15 1 0.000002295 0.000001084 0.000011742 16 1 0.000000742 -0.000003426 0.000007003 17 1 -0.000002006 0.000001199 0.000004467 18 1 0.000002332 -0.000012265 0.000001198 19 1 -0.000007937 0.000012871 -0.000008144 20 1 0.000000932 0.000001121 0.000003222 21 1 0.000005935 -0.000000516 -0.000018763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070975 RMS 0.000019983 Leave Link 716 at Tue Nov 11 03:48:59 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047969 RMS 0.000014635 Search for a local minimum. Step number 23 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 23 Eigenvalues --- 0.00147 0.00413 0.01040 0.01806 0.02050 Eigenvalues --- 0.02084 0.02102 0.02128 0.02143 0.02154 Eigenvalues --- 0.02164 0.02366 0.02434 0.03869 0.06317 Eigenvalues --- 0.07297 0.07399 0.07823 0.14387 0.15914 Eigenvalues --- 0.15966 0.15992 0.16008 0.16068 0.16329 Eigenvalues --- 0.16932 0.19884 0.21975 0.22518 0.24219 Eigenvalues --- 0.25047 0.25178 0.26644 0.28437 0.30738 Eigenvalues --- 0.32535 0.33918 0.34253 0.34604 0.34934 Eigenvalues --- 0.34964 0.34992 0.35830 0.36063 0.36416 Eigenvalues --- 0.37613 0.41963 0.43639 0.45563 0.45882 Eigenvalues --- 0.46450 0.47120 0.49800 0.52754 0.58904 Eigenvalues --- 0.91875 1.010311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.08338082D-06. Quartic linear search produced a step of 0.72554. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.00729621 RMS(Int)= 0.00003184 Iteration 2 RMS(Cart)= 0.00005618 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65746 0.00000 -0.00013 0.00002 -0.00011 2.65735 R2 2.65189 0.00000 0.00000 0.00006 0.00005 2.65194 R3 2.07999 -0.00002 -0.00001 -0.00001 -0.00002 2.07997 R4 2.64705 0.00000 0.00002 0.00013 0.00015 2.64719 R5 2.07885 0.00000 -0.00004 0.00003 -0.00001 2.07885 R6 2.67605 0.00000 -0.00017 -0.00015 -0.00031 2.67573 R7 2.07565 0.00000 -0.00003 0.00007 0.00004 2.07569 R8 2.68384 -0.00001 0.00013 0.00000 0.00014 2.68398 R9 2.82653 -0.00002 0.00020 0.00005 0.00025 2.82677 R10 2.65144 -0.00001 -0.00011 0.00001 -0.00009 2.65135 R11 2.62631 0.00002 -0.00025 0.00001 -0.00024 2.62608 R12 2.07809 0.00000 -0.00003 0.00003 0.00000 2.07809 R13 2.55676 0.00005 -0.00053 0.00032 -0.00021 2.55655 R14 2.31730 -0.00001 0.00012 -0.00011 0.00002 2.31732 R15 1.86036 -0.00001 -0.00003 -0.00001 -0.00004 1.86032 R16 2.61555 0.00000 -0.00074 0.00008 -0.00066 2.61489 R17 2.29381 0.00000 0.00014 -0.00002 0.00011 2.29392 R18 2.83892 0.00001 0.00010 0.00014 0.00023 2.83915 R19 2.08572 -0.00001 -0.00008 -0.00003 -0.00010 2.08562 R20 2.09591 0.00000 -0.00001 -0.00019 -0.00020 2.09571 R21 2.09131 -0.00001 0.00002 0.00011 0.00014 2.09144 A1 2.09428 0.00000 0.00001 0.00008 0.00009 2.09438 A2 2.10107 0.00001 0.00000 -0.00005 -0.00005 2.10102 A3 2.08783 -0.00001 -0.00002 -0.00003 -0.00005 2.08779 A4 2.08999 0.00000 -0.00004 0.00002 -0.00002 2.08998 A5 2.10063 0.00000 0.00003 -0.00001 0.00002 2.10065 A6 2.09255 0.00000 0.00001 -0.00002 0.00000 2.09255 A7 2.11854 0.00000 0.00002 -0.00021 -0.00019 2.11835 A8 2.09527 0.00000 -0.00001 0.00022 0.00020 2.09547 A9 2.06938 0.00000 -0.00001 -0.00001 -0.00002 2.06936 A10 2.05744 0.00000 0.00006 0.00029 0.00035 2.05779 A11 2.10029 -0.00002 -0.00004 0.00010 0.00006 2.10035 A12 2.12514 0.00002 0.00000 -0.00029 -0.00030 2.12484 A13 2.10961 0.00000 -0.00015 -0.00012 -0.00026 2.10935 A14 2.12637 0.00002 -0.00019 -0.00101 -0.00120 2.12517 A15 2.04529 -0.00002 0.00036 0.00115 0.00150 2.04679 A16 2.09648 0.00000 0.00009 -0.00006 0.00003 2.09650 A17 2.11664 0.00000 -0.00009 -0.00010 -0.00019 2.11645 A18 2.07006 0.00000 0.00000 0.00016 0.00016 2.07022 A19 1.95993 -0.00003 0.00005 0.00004 0.00009 1.96003 A20 2.19354 0.00002 -0.00012 -0.00004 -0.00016 2.19338 A21 2.12971 0.00001 0.00007 0.00000 0.00007 2.12978 A22 1.86542 -0.00002 0.00016 -0.00019 -0.00003 1.86539 A23 2.07219 0.00003 0.00023 -0.00093 -0.00070 2.07149 A24 2.13821 0.00002 -0.00003 -0.00038 -0.00042 2.13779 A25 1.92434 -0.00002 0.00021 0.00019 0.00040 1.92474 A26 2.22059 0.00000 -0.00017 0.00021 0.00003 2.22063 A27 1.91920 0.00000 0.00019 -0.00006 0.00013 1.91933 A28 1.88766 0.00001 -0.00026 0.00020 -0.00006 1.88761 A29 1.93666 0.00000 -0.00001 -0.00056 -0.00057 1.93609 A30 1.90949 0.00000 0.00034 0.00082 0.00115 1.91064 A31 1.93283 0.00000 -0.00004 -0.00014 -0.00018 1.93265 A32 1.87682 0.00000 -0.00022 -0.00023 -0.00045 1.87636 D1 -0.00602 0.00000 0.00053 0.00082 0.00135 -0.00467 D2 3.13992 0.00000 0.00033 0.00069 0.00102 3.14094 D3 3.13649 0.00000 0.00058 0.00085 0.00143 3.13793 D4 -0.00075 0.00000 0.00038 0.00072 0.00111 0.00035 D5 -0.00014 0.00000 -0.00001 -0.00049 -0.00050 -0.00064 D6 3.13705 0.00000 -0.00011 -0.00092 -0.00104 3.13602 D7 3.14054 0.00000 -0.00006 -0.00052 -0.00059 3.13995 D8 -0.00545 -0.00001 -0.00017 -0.00095 -0.00112 -0.00657 D9 0.00862 0.00000 -0.00038 0.00011 -0.00027 0.00835 D10 -3.13348 0.00000 -0.00045 -0.00082 -0.00127 -3.13475 D11 -3.13730 0.00000 -0.00018 0.00023 0.00005 -3.13724 D12 0.00378 0.00000 -0.00025 -0.00069 -0.00095 0.00284 D13 -0.00490 0.00000 -0.00028 -0.00132 -0.00160 -0.00650 D14 -3.11977 -0.00001 -0.00135 -0.00545 -0.00681 -3.12657 D15 3.13720 0.00000 -0.00021 -0.00041 -0.00062 3.13659 D16 0.02233 -0.00001 -0.00128 -0.00454 -0.00582 0.01651 D17 -0.00137 0.00000 0.00080 0.00165 0.00245 0.00108 D18 -3.07452 0.00001 0.00045 0.00125 0.00171 -3.07281 D19 3.11310 0.00001 0.00189 0.00585 0.00774 3.12084 D20 0.03995 0.00002 0.00154 0.00545 0.00700 0.04695 D21 0.08968 0.00003 -0.00124 0.01255 0.01131 0.10099 D22 -3.05294 0.00004 -0.00034 0.01300 0.01265 -3.04028 D23 -3.02413 0.00003 -0.00236 0.00825 0.00589 -3.01824 D24 0.11643 0.00003 -0.00146 0.00869 0.00723 0.12367 D25 0.00385 0.00000 -0.00066 -0.00077 -0.00143 0.00242 D26 -3.13345 0.00000 -0.00056 -0.00035 -0.00091 -3.13437 D27 3.08008 -0.00001 -0.00035 -0.00047 -0.00082 3.07926 D28 -0.05723 -0.00001 -0.00025 -0.00005 -0.00030 -0.05753 D29 -1.35036 -0.00005 -0.00256 -0.01499 -0.01755 -1.36791 D30 1.85727 -0.00004 -0.00288 -0.01532 -0.01821 1.83907 D31 -3.12756 0.00000 0.00042 0.00142 0.00184 -3.12572 D32 0.01502 0.00000 -0.00044 0.00099 0.00055 0.01557 D33 -0.13420 0.00001 0.00105 0.00472 0.00577 -0.12842 D34 3.01670 0.00001 0.00068 0.00363 0.00431 3.02101 D35 2.89625 0.00001 0.00058 0.01527 0.01585 2.91210 D36 -1.30277 0.00001 0.00094 0.01635 0.01729 -1.28548 D37 0.75183 0.00001 0.00051 0.01587 0.01638 0.76821 D38 -0.23549 0.00001 0.00018 0.01412 0.01430 -0.22119 D39 1.84868 0.00001 0.00054 0.01520 0.01574 1.86442 D40 -2.37991 0.00001 0.00011 0.01472 0.01483 -2.36508 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.036252 0.001800 NO RMS Displacement 0.007312 0.001200 NO Predicted change in Energy=-1.602415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 03:48:59 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937392 -2.317623 0.099285 2 6 0 -2.796086 -1.258155 -0.243625 3 6 0 -2.305374 0.053661 -0.269659 4 6 0 -0.952419 0.340742 0.033614 5 6 0 -0.102958 -0.745110 0.375086 6 6 0 -0.593069 -2.059335 0.408267 7 6 0 -0.457504 1.752268 0.017484 8 8 0 -1.455109 2.643822 -0.182931 9 8 0 0.708303 2.102994 0.164568 10 8 0 1.216194 -0.547414 0.764844 11 6 0 2.166118 -0.296008 -0.209416 12 8 0 1.918891 -0.369966 -1.395562 13 6 0 3.482738 0.052761 0.424717 14 1 0 -2.312804 -3.351940 0.126378 15 1 0 -3.850771 -1.453956 -0.487492 16 1 0 -2.973146 0.885842 -0.530528 17 1 0 0.095294 -2.871325 0.684162 18 1 0 -1.042025 3.537336 -0.193789 19 1 0 4.285628 0.021160 -0.331880 20 1 0 3.405610 1.078467 0.839283 21 1 0 3.709732 -0.630035 1.265636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406206 0.000000 3 C 2.427863 1.400834 0.000000 4 C 2.835735 2.456102 1.415937 0.000000 5 C 2.431874 2.810508 2.429890 1.420303 0.000000 6 C 1.403348 2.433133 2.802913 2.455579 1.403031 7 C 4.331371 3.820967 2.526330 1.495863 2.547642 8 O 4.992813 4.126418 2.727527 2.367227 3.691145 9 O 5.152263 4.872852 3.670227 2.425011 2.968864 10 O 3.677188 4.197684 3.719265 2.454873 1.389661 11 C 4.584868 5.054736 4.485547 3.192145 2.385800 12 O 4.571526 4.934252 4.392212 3.285129 2.713632 13 C 5.924730 6.448938 5.829614 4.461672 3.673728 14 H 1.100672 2.180459 3.428559 3.936389 3.426491 15 H 2.179736 1.100077 2.169934 3.448614 3.910576 16 H 3.425149 2.170343 1.098407 2.167655 3.423174 17 H 2.186431 3.438486 3.902375 3.440682 2.157690 18 H 5.930272 5.106462 3.706454 3.205925 4.420951 19 H 6.661965 7.196882 6.591376 5.260500 4.510727 20 H 6.374064 6.715171 5.907226 4.492856 3.981326 21 H 6.008188 6.708059 6.245484 4.918937 3.917004 6 7 8 9 10 6 C 0.000000 7 C 3.833980 0.000000 8 O 4.817915 1.352868 0.000000 9 O 4.367830 1.226274 2.256901 0.000000 10 O 2.384635 2.940807 4.268269 2.764588 0.000000 11 C 3.332261 3.336212 4.664396 2.832013 1.383742 12 O 3.523877 3.485374 4.683724 3.164658 2.278733 13 C 4.590580 4.310414 5.609382 3.459569 2.369202 14 H 2.169742 5.432029 6.064691 6.235772 4.552673 15 H 3.432417 4.695651 4.756442 5.819126 5.297575 16 H 3.901303 2.716517 2.348564 3.939249 4.613326 17 H 1.099678 4.704005 5.794174 5.038810 2.581374 18 H 5.646836 1.890177 0.984441 2.291158 4.764841 19 H 5.355181 5.061234 6.313209 4.168662 3.308701 20 H 5.101079 4.006621 5.207864 2.963167 2.728107 21 H 4.614333 4.959748 6.284272 4.205993 2.544671 11 12 13 14 15 11 C 0.000000 12 O 1.213892 0.000000 13 C 1.502416 2.436746 0.000000 14 H 5.432515 5.395898 6.728247 0.000000 15 H 6.133606 5.940423 7.542060 2.518833 0.000000 16 H 5.283173 5.124194 6.579130 4.338937 2.499347 17 H 3.423310 3.729283 4.482451 2.518145 4.353521 18 H 4.998695 5.047603 5.744414 7.012811 5.734834 19 H 2.146606 2.624089 1.103662 7.424763 8.270500 20 H 2.127274 3.050053 1.109003 7.268906 7.799267 21 H 2.161041 3.218186 1.106744 6.706535 7.804710 16 17 18 19 20 16 H 0.000000 17 H 5.000710 0.000000 18 H 3.297430 6.567742 0.000000 19 H 7.312792 5.192081 6.384861 0.000000 20 H 6.527022 5.155881 5.186013 1.806642 0.000000 21 H 7.084133 4.292511 6.486609 1.818727 1.786966 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313773 -1.950606 -0.050498 2 6 0 2.977189 -0.738751 0.211616 3 6 0 2.260556 0.464709 0.190213 4 6 0 0.871135 0.490549 -0.081297 5 6 0 0.221554 -0.745517 -0.341002 6 6 0 0.937854 -1.951836 -0.326596 7 6 0 0.132296 1.790714 -0.117296 8 8 0 0.958924 2.854533 0.006096 9 8 0 -1.080653 1.920690 -0.242234 10 8 0 -1.120727 -0.806171 -0.695629 11 6 0 -2.076436 -0.675180 0.296442 12 8 0 -1.791335 -0.640198 1.475860 13 6 0 -3.449159 -0.600077 -0.309565 14 1 0 2.867345 -2.901880 -0.039793 15 1 0 4.055476 -0.730988 0.429349 16 1 0 2.774848 1.414939 0.387858 17 1 0 0.399334 -2.886686 -0.539535 18 1 0 0.393087 3.659890 -0.012711 19 1 0 -4.214903 -0.732823 0.474071 20 1 0 -3.566770 0.399235 -0.775858 21 1 0 -3.570664 -1.356543 -1.108237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1172858 0.7426357 0.4914294 Leave Link 202 at Tue Nov 11 03:49:00 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.9869025181 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2070 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7700 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.740 Ang**2 GePol: Cavity volume = 203.853 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 425 Leave Link 301 at Tue Nov 11 03:49:01 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70920336051 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 03:50:02 2003, MaxMem= 12582912 cpu: 60.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:50:02 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.584831794509 Leave Link 401 at Tue Nov 11 03:50:06 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 42 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.96585D-10 Emax= 0.48951D-09 E= -648.291351412475 DIIS: error= 8.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291351412475 IErMin= 1 ErrMin= 8.72D-04 ErrMax= 8.72D-04 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 3.95D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=4.88D-03 OVMax= 6.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12469D-09 Emax= 0.51571D-09 E= -648.291865343476 Delta-E= -0.000513931001 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291865343476 IErMin= 2 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 3.95D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: 0.199D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.198D-01 0.980D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=2.25D-03 DE=-5.14D-04 OVMax= 2.85D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.24D-05 CP: 1.00D+00 9.44D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19626D-09 Emax= 0.87565D-09 E= -648.291833042025 Delta-E= 0.000032301451 Rises=F Damp=F DIIS: error= 5.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291865343476 IErMin= 2 ErrMin= 2.06D-04 ErrMax= 5.56D-04 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 1.02D-05 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 Coeff-Com: -0.402D-02 0.706D+00 0.299D+00 Coeff-En: 0.000D+00 0.789D+00 0.211D+00 Coeff: -0.120D-02 0.764D+00 0.237D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=1.50D-03 DE= 3.23D-05 OVMax= 1.95D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.36D-06 CP: 1.00D+00 9.61D-01 4.08D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13251D-09 Emax= 0.60591D-09 E= -648.291872463821 Delta-E= -0.000039421796 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291872463821 IErMin= 4 ErrMin= 5.21D-05 ErrMax= 5.21D-05 EMaxC= 1.00D-01 BMatC= 9.37D-07 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-03 0.266D+00 0.298D-01 0.705D+00 Coeff: -0.336D-03 0.266D+00 0.298D-01 0.705D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=1.55D-04 DE=-3.94D-05 OVMax= 1.89D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 9.70D-01 3.18D-01 6.90D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15333D-09 Emax= 0.69946D-09 E= -648.291873109783 Delta-E= -0.000000645961 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291873109783 IErMin= 5 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 9.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-04 0.163D+00 0.136D-01 0.471D+00 0.353D+00 Coeff: -0.495D-04 0.163D+00 0.136D-01 0.471D+00 0.353D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=5.36D-05 DE=-6.46D-07 OVMax= 6.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.97D-07 CP: 1.00D+00 9.70D-01 3.20D-01 7.22D-01 4.30D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15895D-09 Emax= 0.74027D-09 E= -648.291873184435 Delta-E= -0.000000074652 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291873184435 IErMin= 6 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 9.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-04 0.732D-01 0.576D-02 0.216D+00 0.191D+00 0.514D+00 Coeff: -0.179D-04 0.732D-01 0.576D-02 0.216D+00 0.191D+00 0.514D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=1.47D-05 DE=-7.47D-08 OVMax= 2.26D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 9.70D-01 3.20D-01 7.24D-01 4.38D-01 CP: 6.47D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16356D-09 Emax= 0.73575D-09 E= -648.291873185458 Delta-E= -0.000000001023 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291873185458 IErMin= 7 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-05 0.206D-01 0.147D-02 0.626D-01 0.693D-01 0.403D+00 Coeff-Com: 0.443D+00 Coeff: -0.968D-05 0.206D-01 0.147D-02 0.626D-01 0.693D-01 0.403D+00 Coeff: 0.443D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=8.35D-06 DE=-1.02D-09 OVMax= 1.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.06D-08 CP: 1.00D+00 9.70D-01 3.20D-01 7.25D-01 4.35D-01 CP: 7.44D-01 5.51D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16019D-09 Emax= 0.82775D-09 E= -648.291873186204 Delta-E= -0.000000000746 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291873186204 IErMin= 8 ErrMin= 5.48D-07 ErrMax= 5.48D-07 EMaxC= 1.00D-01 BMatC= 9.57D-11 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-05 0.543D-02 0.331D-03 0.172D-01 0.242D-01 0.210D+00 Coeff-Com: 0.301D+00 0.441D+00 Coeff: -0.640D-05 0.543D-02 0.331D-03 0.172D-01 0.242D-01 0.210D+00 Coeff: 0.301D+00 0.441D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=2.61D-06 DE=-7.46D-10 OVMax= 1.96D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 9.70D-01 3.20D-01 7.24D-01 4.40D-01 CP: 7.51D-01 5.62D-01 5.26D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.23955D-09 Emax= 0.95757D-09 E= -648.291873186278 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 7.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291873186278 IErMin= 9 ErrMin= 7.20D-08 ErrMax= 7.20D-08 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 9.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-05 0.154D-02 0.758D-04 0.507D-02 0.844D-02 0.862D-01 Coeff-Com: 0.132D+00 0.239D+00 0.528D+00 Coeff: -0.289D-05 0.154D-02 0.758D-04 0.507D-02 0.844D-02 0.862D-01 Coeff: 0.132D+00 0.239D+00 0.528D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=4.39D-07 DE=-7.41D-11 OVMax= 8.22D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.30D-09 CP: 1.00D+00 9.70D-01 3.20D-01 7.24D-01 4.41D-01 CP: 7.50D-01 5.68D-01 5.22D-01 5.93D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17253D-09 Emax= 0.80811D-09 E= -648.291873186198 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 4.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291873186278 IErMin=10 ErrMin= 4.17D-08 ErrMax= 4.17D-08 EMaxC= 1.00D-01 BMatC= 8.18D-13 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-05 0.344D-03 0.853D-05 0.121D-02 0.259D-02 0.311D-01 Coeff-Com: 0.502D-01 0.105D+00 0.361D+00 0.449D+00 Coeff: -0.108D-05 0.344D-03 0.853D-05 0.121D-02 0.259D-02 0.311D-01 Coeff: 0.502D-01 0.105D+00 0.361D+00 0.449D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.71D-07 DE= 7.99D-11 OVMax= 4.28D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12938D-09 Emax= 0.65946D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291873186 A.U. after 10 cycles Convg = 0.5130D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417330402733D+02 PE=-3.071994665407D+03 EE= 1.002982849429D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272811 (a.u.) = -648.291873 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277306 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.41 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.14 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.67 0.003 -0.12 1.60 -0.87 7 C7 6.62 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.79 0.109 -1.44 1.98 -1.15 10 O10 5.67 0.048 -0.41 1.03 -0.56 11 C11 3.24 -0.010 -0.01 0.77 -0.27 12 O12 14.37 0.159 -3.16 2.34 -1.53 13 C13 14.75 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.25 -0.032 -0.12 0.93 -0.74 20 H20 4.19 -0.030 -0.08 0.93 -0.56 21 H21 5.34 -0.035 -0.25 0.93 -0.76 Added spheres: 45.20 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291873186 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:54:00 2003, MaxMem= 12582912 cpu: 233.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 03:54:22 2003, MaxMem= 12582912 cpu: 21.5 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 03:54:22 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 03:54:52 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.35678724D-01-6.73747925D-02-7.22211144D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006913 -0.000028373 -0.000002777 2 6 -0.000005870 0.000049723 0.000015991 3 6 -0.000078473 -0.000034762 -0.000012884 4 6 0.000164217 0.000026905 -0.000031793 5 6 -0.000305640 0.000076083 -0.000181101 6 6 0.000066854 -0.000003639 0.000086454 7 6 0.000169181 -0.000078264 0.000082286 8 8 -0.000145935 0.000046304 -0.000020676 9 8 -0.000017036 -0.000039279 -0.000003676 10 8 0.000143877 -0.000054316 0.000167359 11 6 0.000087452 0.000089316 -0.000035098 12 8 -0.000003299 -0.000043477 -0.000097728 13 6 -0.000142803 -0.000000731 0.000033150 14 1 0.000013688 0.000012776 0.000024999 15 1 0.000003645 -0.000003541 -0.000006131 16 1 -0.000002973 -0.000020150 -0.000002025 17 1 -0.000000233 -0.000005710 0.000014581 18 1 0.000006636 0.000006903 0.000007385 19 1 -0.000011254 0.000006495 -0.000020806 20 1 0.000059417 0.000015161 0.000000766 21 1 0.000005464 -0.000017423 -0.000018277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305640 RMS 0.000075529 Leave Link 716 at Tue Nov 11 03:54:52 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146911 RMS 0.000042033 Search for a local minimum. Step number 24 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 Trust test=-8.89D+00 RLast= 5.28D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95479. Iteration 1 RMS(Cart)= 0.00699636 RMS(Int)= 0.00002903 Iteration 2 RMS(Cart)= 0.00005096 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65735 0.00003 0.00011 0.00000 0.00011 2.65745 R2 2.65194 0.00000 -0.00005 0.00000 -0.00005 2.65189 R3 2.07997 -0.00002 0.00002 0.00000 0.00002 2.07999 R4 2.64719 -0.00002 -0.00014 0.00000 -0.00014 2.64705 R5 2.07885 0.00000 0.00001 0.00000 0.00001 2.07885 R6 2.67573 0.00008 0.00030 0.00000 0.00030 2.67603 R7 2.07569 -0.00001 -0.00004 0.00000 -0.00004 2.07565 R8 2.68398 -0.00013 -0.00013 0.00000 -0.00013 2.68385 R9 2.82677 -0.00006 -0.00024 0.00000 -0.00024 2.82654 R10 2.65135 -0.00003 0.00009 0.00000 0.00009 2.65144 R11 2.62608 0.00015 0.00023 0.00000 0.00023 2.62630 R12 2.07809 0.00001 0.00000 0.00000 0.00000 2.07809 R13 2.55655 0.00014 0.00020 0.00000 0.00020 2.55675 R14 2.31732 -0.00003 -0.00002 0.00000 -0.00002 2.31730 R15 1.86032 0.00001 0.00004 0.00000 0.00004 1.86036 R16 2.61489 0.00008 0.00063 0.00000 0.00063 2.61552 R17 2.29392 0.00010 -0.00011 0.00000 -0.00011 2.29381 R18 2.83915 -0.00007 -0.00022 0.00000 -0.00022 2.83893 R19 2.08562 0.00000 0.00010 0.00000 0.00010 2.08572 R20 2.09571 0.00001 0.00019 0.00000 0.00019 2.09590 R21 2.09144 0.00000 -0.00013 0.00000 -0.00013 2.09131 A1 2.09438 -0.00001 -0.00009 0.00000 -0.00009 2.09429 A2 2.10102 0.00002 0.00004 0.00000 0.00004 2.10107 A3 2.08779 -0.00001 0.00005 0.00000 0.00005 2.08783 A4 2.08998 0.00001 0.00002 0.00000 0.00002 2.08999 A5 2.10065 0.00000 -0.00002 0.00000 -0.00002 2.10063 A6 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A7 2.11835 -0.00002 0.00018 0.00000 0.00018 2.11853 A8 2.09547 -0.00001 -0.00020 0.00000 -0.00020 2.09528 A9 2.06936 0.00002 0.00002 0.00000 0.00002 2.06938 A10 2.05779 -0.00003 -0.00033 0.00000 -0.00033 2.05745 A11 2.10035 0.00007 -0.00006 0.00000 -0.00006 2.10029 A12 2.12484 -0.00004 0.00028 0.00000 0.00029 2.12512 A13 2.10935 0.00008 0.00025 0.00000 0.00025 2.10960 A14 2.12517 -0.00003 0.00115 0.00000 0.00115 2.12631 A15 2.04679 -0.00006 -0.00143 0.00000 -0.00143 2.04536 A16 2.09650 -0.00004 -0.00003 0.00000 -0.00003 2.09648 A17 2.11645 0.00001 0.00018 0.00000 0.00018 2.11663 A18 2.07022 0.00002 -0.00015 0.00000 -0.00015 2.07007 A19 1.96003 -0.00005 -0.00009 0.00000 -0.00009 1.95994 A20 2.19338 -0.00001 0.00016 0.00000 0.00016 2.19353 A21 2.12978 0.00007 -0.00007 0.00000 -0.00007 2.12971 A22 1.86539 -0.00001 0.00003 0.00000 0.00003 1.86542 A23 2.07149 -0.00009 0.00067 0.00000 0.00067 2.07216 A24 2.13779 0.00004 0.00040 0.00000 0.00040 2.13819 A25 1.92474 -0.00006 -0.00038 0.00000 -0.00038 1.92436 A26 2.22063 0.00002 -0.00003 0.00000 -0.00003 2.22059 A27 1.91933 -0.00004 -0.00012 0.00000 -0.00012 1.91921 A28 1.88761 0.00010 0.00005 0.00000 0.00005 1.88766 A29 1.93609 -0.00002 0.00054 0.00000 0.00054 1.93663 A30 1.91064 -0.00003 -0.00110 0.00000 -0.00110 1.90954 A31 1.93265 0.00001 0.00017 0.00000 0.00017 1.93282 A32 1.87636 -0.00001 0.00043 0.00000 0.00043 1.87680 D1 -0.00467 -0.00001 -0.00129 0.00000 -0.00129 -0.00596 D2 3.14094 -0.00001 -0.00098 0.00000 -0.00098 3.13996 D3 3.13793 -0.00002 -0.00137 0.00000 -0.00137 3.13656 D4 0.00035 -0.00001 -0.00106 0.00000 -0.00106 -0.00070 D5 -0.00064 0.00000 0.00048 0.00000 0.00048 -0.00016 D6 3.13602 0.00000 0.00099 0.00000 0.00099 3.13701 D7 3.13995 0.00000 0.00056 0.00000 0.00056 3.14052 D8 -0.00657 0.00000 0.00107 0.00000 0.00107 -0.00550 D9 0.00835 0.00001 0.00026 0.00000 0.00026 0.00861 D10 -3.13475 0.00002 0.00121 0.00000 0.00121 -3.13354 D11 -3.13724 0.00000 -0.00005 0.00000 -0.00005 -3.13729 D12 0.00284 0.00001 0.00090 0.00000 0.00090 0.00374 D13 -0.00650 0.00001 0.00153 0.00000 0.00153 -0.00497 D14 -3.12657 0.00004 0.00650 0.00000 0.00650 -3.12008 D15 3.13659 0.00001 0.00059 0.00000 0.00059 3.13717 D16 0.01651 0.00003 0.00556 0.00000 0.00556 0.02207 D17 0.00108 -0.00003 -0.00234 0.00000 -0.00234 -0.00126 D18 -3.07281 0.00000 -0.00163 0.00000 -0.00163 -3.07444 D19 3.12084 -0.00005 -0.00739 0.00000 -0.00739 3.11345 D20 0.04695 -0.00003 -0.00668 0.00000 -0.00668 0.04027 D21 0.10099 0.00000 -0.01080 0.00000 -0.01080 0.09019 D22 -3.04028 -0.00001 -0.01208 0.00000 -0.01208 -3.05237 D23 -3.01824 0.00003 -0.00563 0.00000 -0.00563 -3.02387 D24 0.12367 0.00001 -0.00691 0.00000 -0.00691 0.11676 D25 0.00242 0.00002 0.00137 0.00000 0.00137 0.00379 D26 -3.13437 0.00002 0.00087 0.00000 0.00087 -3.13349 D27 3.07926 0.00000 0.00078 0.00000 0.00078 3.08004 D28 -0.05753 0.00000 0.00029 0.00000 0.00029 -0.05724 D29 -1.36791 0.00002 0.01676 0.00000 0.01676 -1.35115 D30 1.83907 0.00004 0.01738 0.00000 0.01738 1.85645 D31 -3.12572 -0.00002 -0.00176 0.00000 -0.00176 -3.12748 D32 0.01557 0.00000 -0.00053 0.00000 -0.00053 0.01504 D33 -0.12842 -0.00001 -0.00551 0.00000 -0.00551 -0.13393 D34 3.02101 0.00001 -0.00411 0.00000 -0.00411 3.01689 D35 2.91210 -0.00002 -0.01514 0.00000 -0.01514 2.89696 D36 -1.28548 -0.00002 -0.01651 0.00000 -0.01651 -1.30199 D37 0.76821 0.00001 -0.01564 0.00000 -0.01564 0.75257 D38 -0.22119 0.00001 -0.01365 0.00000 -0.01365 -0.23485 D39 1.86442 0.00001 -0.01503 0.00000 -0.01503 1.84939 D40 -2.36508 0.00004 -0.01416 0.00000 -0.01416 -2.37924 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.034610 0.001800 NO RMS Displacement 0.006982 0.001200 NO Predicted change in Energy=-1.506337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 03:54:52 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940844 -2.318799 0.102241 2 6 0 -2.796965 -1.258116 -0.243565 3 6 0 -2.303308 0.052460 -0.272262 4 6 0 -0.949703 0.337417 0.030850 5 6 0 -0.102562 -0.749919 0.373068 6 6 0 -0.595783 -2.062934 0.409901 7 6 0 -0.453941 1.748564 0.019866 8 8 0 -1.449341 2.640720 -0.189360 9 8 0 0.710396 2.098855 0.179048 10 8 0 1.217833 -0.556408 0.761138 11 6 0 2.164972 -0.289589 -0.212207 12 8 0 1.916440 -0.351651 -1.398703 13 6 0 3.481180 0.056728 0.423844 14 1 0 -2.318897 -3.352073 0.132700 15 1 0 -3.852022 -1.452058 -0.487324 16 1 0 -2.969478 0.885530 -0.534301 17 1 0 0.091031 -2.875781 0.687129 18 1 0 -1.036026 3.534201 -0.194430 19 1 0 4.285317 0.022178 -0.331375 20 1 0 3.406321 1.083769 0.835783 21 1 0 3.705229 -0.624908 1.266402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406262 0.000000 3 C 2.427860 1.400760 0.000000 4 C 2.836008 2.456299 1.416095 0.000000 5 C 2.431874 2.810393 2.429721 1.420233 0.000000 6 C 1.403322 2.433095 2.802834 2.455733 1.403079 7 C 4.331410 3.820900 2.526314 1.495739 2.547673 8 O 4.992338 4.125524 2.726760 2.367137 3.691419 9 O 5.152731 4.873339 3.670670 2.424985 2.968848 10 O 3.676603 4.197669 3.719821 2.455698 1.389780 11 C 4.590675 5.055674 4.481755 3.186442 2.386663 12 O 4.582700 4.936821 4.386165 3.276158 2.715540 13 C 5.928313 6.448980 5.826223 4.457123 3.673753 14 H 1.100685 2.180546 3.428569 3.936674 3.426532 15 H 2.179778 1.100081 2.169871 3.448794 3.910463 16 H 3.425054 2.170139 1.098386 2.167790 3.423042 17 H 2.186513 3.438540 3.902292 3.440708 2.157638 18 H 5.929951 5.105842 3.706019 3.205874 4.421210 19 H 6.665829 7.197609 6.588959 5.256996 4.510638 20 H 6.380261 6.717899 5.906879 4.492204 3.986073 21 H 6.008550 6.705182 6.239297 4.911318 3.913176 6 7 8 9 10 6 C 0.000000 7 C 3.834027 0.000000 8 O 4.817887 1.352974 0.000000 9 O 4.368053 1.226264 2.256946 0.000000 10 O 2.383735 2.942313 4.270702 2.765274 0.000000 11 C 3.339691 3.326655 4.653009 2.823746 1.384075 12 O 3.537061 3.470151 4.663183 3.154175 2.279230 13 C 4.595082 4.302405 5.600274 3.450718 2.369058 14 H 2.169756 5.432061 6.064109 6.236295 4.551828 15 H 3.432387 4.695548 4.755259 5.819681 5.297573 16 H 3.901203 2.716588 2.347444 3.939860 4.614208 17 H 1.099677 4.703914 5.794201 5.038726 2.579661 18 H 5.646853 1.890303 0.984461 2.291221 4.767187 19 H 5.359320 5.056120 6.305810 4.165715 3.307234 20 H 5.108811 4.001162 5.201199 2.954609 2.735915 21 H 4.615215 4.948325 6.273210 4.191688 2.539118 11 12 13 14 15 11 C 0.000000 12 O 1.213834 0.000000 13 C 1.502298 2.436568 0.000000 14 H 5.440850 5.411635 6.733912 0.000000 15 H 6.134431 5.942782 7.542049 2.518921 0.000000 16 H 5.277047 5.113707 6.573883 4.338827 2.499081 17 H 3.434883 3.748872 4.490215 2.518333 4.353619 18 H 4.986791 5.026647 5.734129 7.012385 5.733968 19 H 2.146453 2.624979 1.103715 7.430785 8.271274 20 H 2.127286 3.045177 1.109104 7.276616 7.801575 21 H 2.161276 3.221369 1.106674 6.709158 7.802036 16 17 18 19 20 16 H 0.000000 17 H 5.000607 0.000000 18 H 3.296848 6.567745 0.000000 19 H 7.308803 5.198802 6.377284 0.000000 20 H 6.524357 5.166360 5.176911 1.806064 0.000000 21 H 7.076416 4.297023 6.473926 1.818822 1.787276 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328957 -1.937642 -0.051193 2 6 0 2.982697 -0.720733 0.212117 3 6 0 2.256519 0.476926 0.191947 4 6 0 0.866706 0.492169 -0.079183 5 6 0 0.226794 -0.749060 -0.337883 6 6 0 0.952798 -1.949643 -0.325698 7 6 0 0.119478 1.787179 -0.121987 8 8 0 0.937887 2.856601 0.008712 9 8 0 -1.092978 1.909145 -0.259097 10 8 0 -1.115553 -0.822198 -0.690369 11 6 0 -2.072051 -0.679784 0.299830 12 8 0 -1.787963 -0.629602 1.478884 13 6 0 -3.444423 -0.615884 -0.307961 14 1 0 2.890340 -2.884365 -0.042734 15 1 0 4.060959 -0.704553 0.429527 16 1 0 2.763616 1.431026 0.389421 17 1 0 0.421321 -2.888512 -0.538647 18 1 0 0.367045 3.658253 -0.016917 19 1 0 -4.210036 -0.755176 0.474739 20 1 0 -3.570259 0.383133 -0.772981 21 1 0 -3.558981 -1.372546 -1.107377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1193544 0.7423850 0.4918708 Leave Link 202 at Tue Nov 11 03:54:53 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1423609769 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2090 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7801 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.572 Ang**2 GePol: Cavity volume = 203.833 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 03:54:54 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70863579506 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 03:55:54 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 03:55:55 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585775451153 Leave Link 401 at Tue Nov 11 03:55:58 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19690D-09 Emax= 0.69717D-09 E= -648.291412002635 DIIS: error= 8.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291412002635 IErMin= 1 ErrMin= 8.22D-04 ErrMax= 8.22D-04 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 3.60D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=4.66D-03 OVMax= 6.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13792D-09 Emax= 0.54456D-09 E= -648.291880754766 Delta-E= -0.000468752132 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291880754766 IErMin= 2 ErrMin= 1.90D-04 ErrMax= 1.90D-04 EMaxC= 1.00D-01 BMatC= 8.98D-06 BMatP= 3.60D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.187D-01 0.981D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.186D-01 0.981D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=2.07D-03 DE=-4.69D-04 OVMax= 2.57D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.95D-05 CP: 1.00D+00 9.45D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10650D-09 Emax= 0.56602D-09 E= -648.291852980519 Delta-E= 0.000027774247 Rises=F Damp=F DIIS: error= 5.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291880754766 IErMin= 2 ErrMin= 1.90D-04 ErrMax= 5.20D-04 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 8.98D-06 IDIUse=3 WtCom= 3.05D-01 WtEn= 6.95D-01 Coeff-Com: -0.398D-02 0.704D+00 0.300D+00 Coeff-En: 0.000D+00 0.787D+00 0.213D+00 Coeff: -0.122D-02 0.762D+00 0.239D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=1.40D-03 DE= 2.78D-05 OVMax= 1.81D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.06D-06 CP: 1.00D+00 9.61D-01 4.05D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13771D-09 Emax= 0.75812D-09 E= -648.291887072580 Delta-E= -0.000034092061 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291887072580 IErMin= 4 ErrMin= 4.08D-05 ErrMax= 4.08D-05 EMaxC= 1.00D-01 BMatC= 7.64D-07 BMatP= 8.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-03 0.268D+00 0.385D-01 0.694D+00 Coeff: -0.367D-03 0.268D+00 0.385D-01 0.694D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=1.42D-04 DE=-3.41D-05 OVMax= 1.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 9.70D-01 3.21D-01 6.75D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14029D-09 Emax= 0.66143D-09 E= -648.291887579357 Delta-E= -0.000000506777 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291887579357 IErMin= 5 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 7.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-04 0.164D+00 0.190D-01 0.468D+00 0.349D+00 Coeff: -0.512D-04 0.164D+00 0.190D-01 0.468D+00 0.349D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=6.00D-05 DE=-5.07D-07 OVMax= 6.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.79D-07 CP: 1.00D+00 9.70D-01 3.22D-01 7.10D-01 4.22D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17538D-09 Emax= 0.95188D-09 E= -648.291887657807 Delta-E= -0.000000078450 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291887657807 IErMin= 6 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.725D-01 0.799D-02 0.211D+00 0.184D+00 0.525D+00 Coeff: -0.181D-04 0.725D-01 0.799D-02 0.211D+00 0.184D+00 0.525D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=1.38D-05 DE=-7.85D-08 OVMax= 2.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 9.70D-01 3.22D-01 7.13D-01 4.28D-01 CP: 6.54D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14869D-09 Emax= 0.74725D-09 E= -648.291887658606 Delta-E= -0.000000000799 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291887658606 IErMin= 7 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 9.40D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-04 0.211D-01 0.216D-02 0.631D-01 0.672D-01 0.409D+00 Coeff-Com: 0.438D+00 Coeff: -0.100D-04 0.211D-01 0.216D-02 0.631D-01 0.672D-01 0.409D+00 Coeff: 0.438D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=8.28D-06 DE=-7.99D-10 OVMax= 1.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.72D-08 CP: 1.00D+00 9.70D-01 3.22D-01 7.13D-01 4.24D-01 CP: 7.51D-01 5.49D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13798D-09 Emax= 0.79738D-09 E= -648.291887659308 Delta-E= -0.000000000703 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291887659308 IErMin= 8 ErrMin= 5.57D-07 ErrMax= 5.57D-07 EMaxC= 1.00D-01 BMatC= 9.31D-11 BMatP= 9.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-05 0.540D-02 0.486D-03 0.170D-01 0.227D-01 0.212D+00 Coeff-Com: 0.301D+00 0.441D+00 Coeff: -0.630D-05 0.540D-02 0.486D-03 0.170D-01 0.227D-01 0.212D+00 Coeff: 0.301D+00 0.441D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=2.53D-06 DE=-7.03D-10 OVMax= 1.91D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 9.70D-01 3.22D-01 7.13D-01 4.30D-01 CP: 7.58D-01 5.60D-01 5.27D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17478D-09 Emax= 0.80167D-09 E= -648.291887659444 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 6.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291887659444 IErMin= 9 ErrMin= 6.96D-08 ErrMax= 6.96D-08 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 9.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-05 0.150D-02 0.113D-03 0.492D-02 0.769D-02 0.853D-01 Coeff-Com: 0.131D+00 0.233D+00 0.537D+00 Coeff: -0.283D-05 0.150D-02 0.113D-03 0.492D-02 0.769D-02 0.853D-01 Coeff: 0.131D+00 0.233D+00 0.537D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=3.82D-07 DE=-1.36D-10 OVMax= 8.05D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.88D-09 CP: 1.00D+00 9.70D-01 3.22D-01 7.13D-01 4.30D-01 CP: 7.57D-01 5.67D-01 5.23D-01 6.09D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17113D-09 Emax= 0.82121D-09 E= -648.291887659496 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291887659496 IErMin=10 ErrMin= 4.29D-08 ErrMax= 4.29D-08 EMaxC= 1.00D-01 BMatC= 7.76D-13 BMatP= 2.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-05 0.341D-03 0.147D-04 0.120D-02 0.237D-02 0.312D-01 Coeff-Com: 0.504D-01 0.104D+00 0.371D+00 0.439D+00 Coeff: -0.109D-05 0.341D-03 0.147D-04 0.120D-02 0.237D-02 0.312D-01 Coeff: 0.504D-01 0.104D+00 0.371D+00 0.439D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.93D-09 MaxDP=1.84D-07 DE=-5.20D-11 OVMax= 3.95D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19256D-09 Emax= 0.92635D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291887659 A.U. after 10 cycles Convg = 0.4931D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417322900622D+02 PE=-3.072304989179D+03 EE= 1.003138450480D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272854 (a.u.) = -648.291888 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277346 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.023 0.01 1.21 -0.73 8 O8 10.99 0.044 -0.30 1.75 -1.26 9 O9 10.14 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.06 0.157 -3.14 2.33 -1.53 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.28 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291887659 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 03:59:54 2003, MaxMem= 12582912 cpu: 234.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:00:16 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:00:16 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:00:46 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36507990D-01-6.63942171D-02-7.17709660D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012832 -0.000008282 0.000008977 2 6 -0.000000614 0.000000364 0.000002646 3 6 -0.000002415 0.000002089 -0.000023001 4 6 0.000003130 0.000012325 0.000047541 5 6 -0.000040163 -0.000010136 -0.000023176 6 6 0.000019756 0.000000596 -0.000008679 7 6 0.000064262 -0.000041239 0.000016347 8 8 -0.000060970 0.000027331 0.000008675 9 8 -0.000006931 -0.000001889 -0.000043224 10 8 0.000007803 0.000065157 0.000031837 11 6 -0.000010870 -0.000027461 -0.000021439 12 8 0.000016870 -0.000015307 -0.000006164 13 6 0.000001950 -0.000017325 0.000007309 14 1 0.000016067 0.000011965 0.000001902 15 1 0.000002362 0.000000873 0.000010935 16 1 -0.000000021 -0.000003629 0.000007115 17 1 -0.000001938 0.000000895 0.000004869 18 1 0.000002789 -0.000010537 0.000000601 19 1 -0.000007613 0.000012234 -0.000008234 20 1 0.000003610 0.000003181 0.000003739 21 1 0.000005765 -0.000001206 -0.000018576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065157 RMS 0.000020915 Leave Link 716 at Tue Nov 11 04:00:46 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051200 RMS 0.000014787 Search for a local minimum. Step number 25 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 25 Eigenvalues --- 0.00134 0.00435 0.00870 0.01816 0.02011 Eigenvalues --- 0.02097 0.02126 0.02129 0.02142 0.02153 Eigenvalues --- 0.02157 0.02335 0.02608 0.03920 0.06244 Eigenvalues --- 0.07284 0.07343 0.07778 0.14913 0.15867 Eigenvalues --- 0.15957 0.16003 0.16011 0.16049 0.16276 Eigenvalues --- 0.16885 0.20016 0.21956 0.22437 0.24187 Eigenvalues --- 0.25089 0.25530 0.27429 0.28445 0.30707 Eigenvalues --- 0.32327 0.34060 0.34237 0.34615 0.34904 Eigenvalues --- 0.34958 0.35003 0.36020 0.36339 0.36641 Eigenvalues --- 0.39913 0.42566 0.43868 0.45822 0.46398 Eigenvalues --- 0.47116 0.47492 0.50600 0.52447 0.58262 Eigenvalues --- 0.91897 1.033601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.14045701D-07. Quartic linear search produced a step of 0.40402. Iteration 1 RMS(Cart)= 0.00357490 RMS(Int)= 0.00001359 Iteration 2 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65745 0.00000 0.00000 -0.00003 -0.00003 2.65742 R2 2.65189 0.00000 0.00000 -0.00001 -0.00001 2.65189 R3 2.07999 -0.00002 0.00000 -0.00012 -0.00012 2.07988 R4 2.64705 0.00000 0.00000 -0.00001 -0.00001 2.64704 R5 2.07885 0.00000 0.00000 -0.00004 -0.00004 2.07881 R6 2.67603 0.00000 -0.00001 0.00001 0.00000 2.67603 R7 2.07565 0.00000 0.00000 -0.00005 -0.00005 2.07560 R8 2.68385 -0.00001 0.00000 -0.00021 -0.00021 2.68365 R9 2.82654 -0.00002 0.00000 -0.00003 -0.00003 2.82651 R10 2.65144 -0.00001 0.00000 -0.00016 -0.00016 2.65128 R11 2.62630 0.00002 0.00000 0.00022 0.00022 2.62652 R12 2.07809 0.00000 0.00000 -0.00003 -0.00003 2.07806 R13 2.55675 0.00005 0.00000 0.00009 0.00009 2.55684 R14 2.31730 -0.00001 0.00000 -0.00005 -0.00005 2.31726 R15 1.86036 -0.00001 0.00000 -0.00005 -0.00005 1.86031 R16 2.61552 0.00001 -0.00001 -0.00043 -0.00045 2.61508 R17 2.29381 0.00000 0.00000 0.00012 0.00012 2.29393 R18 2.83893 0.00000 0.00000 0.00005 0.00005 2.83898 R19 2.08572 0.00000 0.00000 -0.00003 -0.00003 2.08569 R20 2.09590 0.00001 0.00000 0.00004 0.00004 2.09594 R21 2.09131 -0.00001 0.00000 -0.00006 -0.00005 2.09126 A1 2.09429 0.00000 0.00000 0.00001 0.00001 2.09430 A2 2.10107 0.00001 0.00000 0.00015 0.00015 2.10121 A3 2.08783 -0.00001 0.00000 -0.00016 -0.00016 2.08767 A4 2.08999 0.00000 0.00000 0.00001 0.00001 2.09001 A5 2.10063 0.00000 0.00000 -0.00002 -0.00001 2.10061 A6 2.09255 0.00000 0.00000 0.00000 0.00000 2.09256 A7 2.11853 0.00000 0.00000 -0.00005 -0.00005 2.11848 A8 2.09528 0.00000 0.00000 -0.00003 -0.00003 2.09524 A9 2.06938 0.00000 0.00000 0.00008 0.00008 2.06946 A10 2.05745 0.00000 0.00001 -0.00005 -0.00004 2.05741 A11 2.10029 -0.00002 0.00000 0.00013 0.00013 2.10042 A12 2.12512 0.00002 -0.00001 -0.00008 -0.00009 2.12504 A13 2.10960 0.00000 0.00000 0.00018 0.00018 2.10977 A14 2.12631 0.00002 -0.00002 -0.00031 -0.00033 2.12598 A15 2.04536 -0.00002 0.00003 0.00008 0.00011 2.04546 A16 2.09648 0.00000 0.00000 -0.00011 -0.00011 2.09637 A17 2.11663 0.00000 0.00000 0.00000 0.00000 2.11662 A18 2.07007 0.00000 0.00000 0.00011 0.00011 2.07018 A19 1.95994 -0.00003 0.00000 -0.00027 -0.00027 1.95967 A20 2.19353 0.00002 0.00000 0.00009 0.00008 2.19362 A21 2.12971 0.00001 0.00000 0.00018 0.00018 2.12990 A22 1.86542 -0.00002 0.00000 -0.00006 -0.00007 1.86535 A23 2.07216 0.00004 -0.00001 -0.00005 -0.00007 2.07209 A24 2.13819 0.00003 -0.00001 0.00020 0.00019 2.13838 A25 1.92436 -0.00002 0.00001 0.00002 0.00002 1.92438 A26 2.22059 -0.00001 0.00000 -0.00021 -0.00021 2.22038 A27 1.91921 -0.00001 0.00000 -0.00019 -0.00019 1.91902 A28 1.88766 0.00001 0.00000 0.00013 0.00013 1.88779 A29 1.93663 0.00000 -0.00001 0.00024 0.00023 1.93686 A30 1.90954 0.00000 0.00002 -0.00029 -0.00027 1.90927 A31 1.93282 0.00000 0.00000 0.00007 0.00006 1.93288 A32 1.87680 0.00000 -0.00001 0.00005 0.00004 1.87684 D1 -0.00596 0.00000 0.00002 -0.00003 0.00000 -0.00596 D2 3.13996 0.00000 0.00002 -0.00012 -0.00010 3.13986 D3 3.13656 0.00000 0.00003 0.00000 0.00002 3.13658 D4 -0.00070 0.00000 0.00002 -0.00010 -0.00008 -0.00078 D5 -0.00016 0.00000 -0.00001 -0.00026 -0.00026 -0.00042 D6 3.13701 0.00000 -0.00002 -0.00017 -0.00019 3.13682 D7 3.14052 0.00000 -0.00001 -0.00028 -0.00029 3.14023 D8 -0.00550 0.00000 -0.00002 -0.00019 -0.00021 -0.00572 D9 0.00861 0.00000 0.00000 0.00013 0.00012 0.00873 D10 -3.13354 0.00000 -0.00002 0.00007 0.00004 -3.13350 D11 -3.13729 0.00000 0.00000 0.00022 0.00022 -3.13707 D12 0.00374 0.00000 -0.00002 0.00016 0.00014 0.00388 D13 -0.00497 0.00000 -0.00003 0.00005 0.00002 -0.00495 D14 -3.12008 -0.00001 -0.00012 0.00006 -0.00007 -3.12014 D15 3.13717 0.00000 -0.00001 0.00011 0.00010 3.13727 D16 0.02207 -0.00001 -0.00011 0.00012 0.00001 0.02208 D17 -0.00126 0.00000 0.00004 -0.00033 -0.00029 -0.00155 D18 -3.07444 0.00001 0.00003 0.00050 0.00054 -3.07390 D19 3.11345 0.00001 0.00014 -0.00034 -0.00020 3.11325 D20 0.04027 0.00002 0.00013 0.00050 0.00063 0.04090 D21 0.09019 0.00003 0.00021 0.00249 0.00270 0.09289 D22 -3.05237 0.00004 0.00023 0.00317 0.00340 -3.04897 D23 -3.02387 0.00002 0.00011 0.00250 0.00261 -3.02126 D24 0.11676 0.00003 0.00013 0.00318 0.00331 0.12007 D25 0.00379 0.00000 -0.00003 0.00044 0.00041 0.00420 D26 -3.13349 0.00000 -0.00002 0.00036 0.00034 -3.13315 D27 3.08004 -0.00001 -0.00001 -0.00038 -0.00039 3.07965 D28 -0.05724 -0.00001 -0.00001 -0.00046 -0.00046 -0.05771 D29 -1.35115 -0.00005 -0.00032 -0.00296 -0.00328 -1.35443 D30 1.85645 -0.00004 -0.00033 -0.00216 -0.00249 1.85396 D31 -3.12748 0.00000 0.00003 0.00006 0.00010 -3.12738 D32 0.01504 0.00000 0.00001 -0.00059 -0.00058 0.01447 D33 -0.13393 0.00001 0.00011 0.00076 0.00086 -0.13307 D34 3.01689 0.00001 0.00008 0.00072 0.00080 3.01769 D35 2.89696 0.00001 0.00029 -0.00688 -0.00659 2.89038 D36 -1.30199 0.00001 0.00032 -0.00726 -0.00695 -1.30893 D37 0.75257 0.00001 0.00030 -0.00699 -0.00669 0.74588 D38 -0.23485 0.00001 0.00026 -0.00692 -0.00666 -0.24150 D39 1.84939 0.00001 0.00029 -0.00730 -0.00702 1.84237 D40 -2.37924 0.00002 0.00027 -0.00703 -0.00676 -2.38600 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.017732 0.001800 NO RMS Displacement 0.003575 0.001200 NO Predicted change in Energy=-1.513528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:00:46 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940177 -2.318645 0.101410 2 6 0 -2.796724 -1.258218 -0.244055 3 6 0 -2.303633 0.052575 -0.272311 4 6 0 -0.950107 0.337930 0.030787 5 6 0 -0.102628 -0.749177 0.372449 6 6 0 -0.595229 -2.062338 0.409180 7 6 0 -0.454685 1.749185 0.020269 8 8 0 -1.451093 2.641141 -0.185272 9 8 0 0.710042 2.099582 0.176142 10 8 0 1.217609 -0.554863 0.761065 11 6 0 2.165291 -0.290633 -0.212123 12 8 0 1.917539 -0.354709 -1.398739 13 6 0 3.481436 0.056022 0.423941 14 1 0 -2.317626 -3.352084 0.131538 15 1 0 -3.851651 -1.452543 -0.487985 16 1 0 -2.970177 0.885406 -0.534047 17 1 0 0.091853 -2.874968 0.686316 18 1 0 -1.038164 3.534768 -0.190429 19 1 0 4.286820 0.012794 -0.329478 20 1 0 3.409584 1.086615 0.827511 21 1 0 3.701566 -0.619656 1.272273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406245 0.000000 3 C 2.427850 1.400755 0.000000 4 C 2.835951 2.456261 1.416096 0.000000 5 C 2.431724 2.810222 2.429597 1.420124 0.000000 6 C 1.403318 2.433086 2.802843 2.455688 1.402995 7 C 4.331341 3.820927 2.526400 1.495725 2.547506 8 O 4.992081 4.125430 2.726733 2.366950 3.691025 9 O 5.152668 4.873274 3.670638 2.425004 2.968905 10 O 3.676641 4.197600 3.719677 2.455479 1.389895 11 C 4.589772 5.055574 4.482488 3.187444 2.386513 12 O 4.581426 4.936993 4.387825 3.278214 2.715472 13 C 5.927644 6.448933 5.826817 4.457871 3.673760 14 H 1.100623 2.180569 3.428555 3.936554 3.426278 15 H 2.179736 1.100061 2.169851 3.448750 3.910273 16 H 3.425004 2.170094 1.098360 2.167822 3.422927 17 H 2.186494 3.438510 3.902285 3.440656 2.157620 18 H 5.929692 5.105695 3.705912 3.205693 4.420887 19 H 6.663090 7.197177 6.590820 5.259363 4.510050 20 H 6.383022 6.720473 5.909289 4.494686 3.989092 21 H 6.007225 6.703341 6.236990 4.908800 3.911311 6 7 8 9 10 6 C 0.000000 7 C 3.833889 0.000000 8 O 4.817530 1.353020 0.000000 9 O 4.368022 1.226240 2.257081 0.000000 10 O 2.383838 2.941765 4.269891 2.765111 0.000000 11 C 3.338476 3.328534 4.655562 2.825178 1.383840 12 O 3.535332 3.473817 4.668544 3.156239 2.279192 13 C 4.594220 4.303813 5.602127 3.452270 2.368912 14 H 2.169605 5.431931 6.063827 6.236139 4.551773 15 H 3.432352 4.695611 4.755267 5.819596 5.297485 16 H 3.901186 2.716814 2.347736 3.939874 4.614027 17 H 1.099661 4.703734 5.793774 5.038709 2.579885 18 H 5.646532 1.890278 0.984432 2.291366 4.766438 19 H 5.355948 5.061546 6.312895 4.171771 3.306292 20 H 5.111696 4.002901 5.202737 2.955996 2.739274 21 H 4.613968 4.945032 6.269540 4.188672 2.536843 11 12 13 14 15 11 C 0.000000 12 O 1.213897 0.000000 13 C 1.502326 2.436521 0.000000 14 H 5.439406 5.409495 6.732741 0.000000 15 H 6.134307 5.942917 7.541985 2.518987 0.000000 16 H 5.278232 5.116185 6.574871 4.338796 2.499025 17 H 3.432947 3.745970 4.488743 2.518136 4.353562 18 H 4.989618 5.032318 5.736367 7.012091 5.733893 19 H 2.146328 2.625237 1.103699 7.426550 8.270855 20 H 2.127420 3.042993 1.109124 7.279243 7.804062 21 H 2.161441 3.222926 1.106646 6.708063 7.800211 16 17 18 19 20 16 H 0.000000 17 H 5.000573 0.000000 18 H 3.296948 6.567370 0.000000 19 H 7.312134 5.193145 6.385850 0.000000 20 H 6.526537 5.169277 5.178042 1.805895 0.000000 21 H 7.073906 4.296487 6.470222 1.818824 1.787296 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326047 -1.940189 -0.051721 2 6 0 2.981591 -0.724427 0.212306 3 6 0 2.257275 0.474360 0.192568 4 6 0 0.867513 0.491799 -0.078702 5 6 0 0.225865 -0.748299 -0.337924 6 6 0 0.949931 -1.949962 -0.326513 7 6 0 0.122056 1.787831 -0.121009 8 8 0 0.942599 2.856008 0.006942 9 8 0 -1.090571 1.911493 -0.254835 10 8 0 -1.116532 -0.818846 -0.691198 11 6 0 -2.073034 -0.678807 0.299007 12 8 0 -1.789407 -0.632019 1.478377 13 6 0 -3.445271 -0.612519 -0.308904 14 1 0 2.885803 -2.887806 -0.043617 15 1 0 4.059794 -0.710033 0.430034 16 1 0 2.765834 1.427543 0.390567 17 1 0 0.417115 -2.887887 -0.540191 18 1 0 0.373019 3.658543 -0.018026 19 1 0 -4.210799 -0.760428 0.472275 20 1 0 -3.573336 0.390414 -0.764843 21 1 0 -3.557979 -1.362151 -1.115137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1190165 0.7423643 0.4917702 Leave Link 202 at Tue Nov 11 04:00:47 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1110286286 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2087 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7793 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.577 Ang**2 GePol: Cavity volume = 203.874 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 460 Leave Link 301 at Tue Nov 11 04:00:48 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70852676468 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:01:49 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:01:49 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Nov 11 04:01:50 2003, MaxMem= 12582912 cpu: 0.8 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 42 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.96783D-10 Emax= 0.50004D-09 E= -648.291841710817 DIIS: error= 2.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291841710817 IErMin= 1 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 2.63D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=1.44D-03 OVMax= 1.61D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.08D-05 CP: 1.00D+00 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14232D-09 Emax= 0.68180D-09 E= -648.291881219011 Delta-E= -0.000039508194 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291881219011 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 2.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02 0.998D+00 Coeff: 0.170D-02 0.998D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=2.92D-04 DE=-3.95D-05 OVMax= 3.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.02D-06 CP: 1.00D+00 9.74D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13885D-09 Emax= 0.83512D-09 E= -648.291880749597 Delta-E= 0.000000469414 Rises=F Damp=F DIIS: error= 7.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291881219011 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 7.40D-05 EMaxC= 1.00D-01 BMatC= 8.58D-07 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-02 0.659D+00 0.345D+00 Coeff: -0.391D-02 0.659D+00 0.345D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=2.87D-04 DE= 4.69D-07 OVMax= 3.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 9.80D-01 2.43D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14641D-09 Emax= 0.73670D-09 E= -648.291881341620 Delta-E= -0.000000592023 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291881341620 IErMin= 4 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-03 0.253D+00 0.257D+00 0.491D+00 Coeff: -0.552D-03 0.253D+00 0.257D+00 0.491D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=7.17D-05 DE=-5.92D-07 OVMax= 1.08D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.31D-07 CP: 1.00D+00 9.83D-01 3.78D-01 4.98D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18583D-09 Emax= 0.85612D-09 E= -648.291881425453 Delta-E= -0.000000083833 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291881425453 IErMin= 5 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03 0.152D+00 0.159D+00 0.314D+00 0.376D+00 Coeff: -0.274D-03 0.152D+00 0.159D+00 0.314D+00 0.376D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=1.23D-05 DE=-8.38D-08 OVMax= 1.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 9.83D-01 3.80D-01 5.06D-01 4.33D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10816D-09 Emax= 0.51926D-09 E= -648.291881427228 Delta-E= -0.000000001775 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291881427228 IErMin= 6 ErrMin= 4.85D-07 ErrMax= 4.85D-07 EMaxC= 1.00D-01 BMatC= 9.81D-11 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-04 0.299D-01 0.327D-01 0.666D-01 0.184D+00 0.687D+00 Coeff: -0.727D-04 0.299D-01 0.327D-01 0.666D-01 0.184D+00 0.687D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=2.81D-06 DE=-1.78D-09 OVMax= 4.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 9.83D-01 3.80D-01 5.08D-01 5.09D-01 CP: 7.05D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11232D-09 Emax= 0.77730D-09 E= -648.291881427226 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -648.291881427228 IErMin= 6 ErrMin= 4.85D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 6.57D-11 BMatP= 9.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-04 0.786D-02 0.938D-02 0.201D-01 0.104D+00 0.522D+00 Coeff-Com: 0.337D+00 Coeff: -0.267D-04 0.786D-02 0.938D-02 0.201D-01 0.104D+00 0.522D+00 Coeff: 0.337D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.60D-08 MaxDP=1.77D-06 DE= 2.50D-12 OVMax= 2.45D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 9.83D-01 3.80D-01 5.07D-01 5.00D-01 CP: 7.68D-01 3.53D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.30741D-09 Emax= 0.95735D-09 E= -648.291881427327 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291881427327 IErMin= 8 ErrMin= 5.31D-08 ErrMax= 5.31D-08 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 6.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04 0.223D-02 0.284D-02 0.632D-02 0.443D-01 0.238D+00 Coeff-Com: 0.196D+00 0.510D+00 Coeff: -0.108D-04 0.223D-02 0.284D-02 0.632D-02 0.443D-01 0.238D+00 Coeff: 0.196D+00 0.510D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.82D-09 MaxDP=2.65D-07 DE=-1.01D-10 OVMax= 3.93D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13055D-09 Emax= 0.61420D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291881427 A.U. after 8 cycles Convg = 0.7822D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417330702937D+02 PE=-3.072241457905D+03 EE= 1.003105477555D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272846 (a.u.) = -648.291881 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277339 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 -0.01 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.63 -0.023 0.01 1.21 -0.73 8 O8 10.99 0.045 -0.30 1.75 -1.26 9 O9 10.14 0.112 -1.49 1.98 -1.15 10 O10 5.12 0.043 -0.36 1.03 -0.56 11 C11 3.32 -0.010 -0.01 0.77 -0.27 12 O12 14.06 0.157 -3.14 2.33 -1.53 13 C13 14.65 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.43 0.041 -1.85 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291881427 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 04:05:00 2003, MaxMem= 12582912 cpu: 189.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:05:22 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:05:23 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:05:52 2003, MaxMem= 12582912 cpu: 29.2 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.38092642D-01-6.53544963D-02-7.20388447D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012261 -0.000005175 0.000011467 2 6 0.000003407 -0.000003384 -0.000011856 3 6 0.000003655 -0.000000143 -0.000016659 4 6 -0.000057612 -0.000001311 0.000004259 5 6 0.000050869 0.000026222 0.000064563 6 6 -0.000000115 -0.000031505 -0.000034734 7 6 0.000012585 -0.000052199 -0.000088668 8 8 -0.000050661 0.000038428 0.000024056 9 8 0.000006564 -0.000004861 0.000051575 10 8 -0.000072293 0.000078646 0.000095997 11 6 0.000046632 -0.000045726 -0.000063612 12 8 0.000005140 -0.000002153 0.000040300 13 6 0.000014666 -0.000021776 0.000001030 14 1 -0.000009501 -0.000014799 0.000002182 15 1 -0.000011742 0.000000529 0.000012783 16 1 -0.000007256 0.000012954 0.000005944 17 1 0.000004760 -0.000004689 0.000006967 18 1 0.000005732 0.000015192 -0.000007291 19 1 0.000056233 0.000011163 -0.000067191 20 1 -0.000013457 0.000008001 -0.000008559 21 1 0.000000131 -0.000003412 -0.000022551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095997 RMS 0.000034050 Leave Link 716 at Tue Nov 11 04:05:52 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191881 RMS 0.000040086 Search for a local minimum. Step number 26 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 25 Trust test=-4.12D+01 RLast= 1.83D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99320. Iteration 1 RMS(Cart)= 0.00355087 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65742 0.00002 0.00003 0.00000 0.00003 2.65745 R2 2.65189 0.00002 0.00001 0.00000 0.00001 2.65189 R3 2.07988 0.00002 0.00012 0.00000 0.00012 2.07999 R4 2.64704 0.00001 0.00001 0.00000 0.00001 2.64705 R5 2.07881 0.00001 0.00004 0.00000 0.00004 2.07885 R6 2.67603 0.00000 0.00000 0.00000 0.00000 2.67603 R7 2.07560 0.00001 0.00005 0.00000 0.00005 2.07565 R8 2.68365 0.00006 0.00020 0.00000 0.00020 2.68385 R9 2.82651 -0.00001 0.00003 0.00000 0.00003 2.82654 R10 2.65128 0.00005 0.00016 0.00000 0.00016 2.65143 R11 2.62652 0.00004 -0.00022 0.00000 -0.00022 2.62631 R12 2.07806 0.00001 0.00003 0.00000 0.00003 2.07809 R13 2.55684 0.00006 -0.00009 0.00000 -0.00009 2.55675 R14 2.31726 0.00001 0.00004 0.00000 0.00004 2.31730 R15 1.86031 0.00002 0.00005 0.00000 0.00005 1.86036 R16 2.61508 0.00012 0.00044 0.00000 0.00044 2.61552 R17 2.29393 -0.00004 -0.00012 0.00000 -0.00012 2.29381 R18 2.83898 0.00002 -0.00005 0.00000 -0.00005 2.83893 R19 2.08569 0.00008 0.00003 0.00000 0.00003 2.08572 R20 2.09594 0.00001 -0.00004 0.00000 -0.00004 2.09590 R21 2.09126 -0.00001 0.00005 0.00000 0.00005 2.09131 A1 2.09430 0.00001 -0.00001 0.00000 -0.00001 2.09429 A2 2.10121 -0.00001 -0.00015 0.00000 -0.00015 2.10107 A3 2.08767 0.00000 0.00016 0.00000 0.00016 2.08783 A4 2.09001 0.00000 -0.00001 0.00000 -0.00001 2.08999 A5 2.10061 0.00000 0.00001 0.00000 0.00001 2.10063 A6 2.09256 -0.00001 0.00000 0.00000 0.00000 2.09255 A7 2.11848 0.00000 0.00005 0.00000 0.00005 2.11853 A8 2.09524 0.00001 0.00003 0.00000 0.00003 2.09528 A9 2.06946 0.00000 -0.00008 0.00000 -0.00008 2.06938 A10 2.05741 0.00003 0.00004 0.00000 0.00004 2.05745 A11 2.10042 0.00000 -0.00013 0.00000 -0.00013 2.10029 A12 2.12504 -0.00002 0.00009 0.00000 0.00009 2.12512 A13 2.10977 -0.00004 -0.00017 0.00000 -0.00017 2.10960 A14 2.12598 0.00007 0.00033 0.00000 0.00033 2.12631 A15 2.04546 -0.00002 -0.00011 0.00000 -0.00011 2.04536 A16 2.09637 0.00001 0.00011 0.00000 0.00011 2.09648 A17 2.11662 -0.00001 0.00000 0.00000 0.00000 2.11663 A18 2.07018 0.00000 -0.00011 0.00000 -0.00011 2.07007 A19 1.95967 0.00003 0.00027 0.00000 0.00027 1.95994 A20 2.19362 -0.00003 -0.00008 0.00000 -0.00008 2.19353 A21 2.12990 0.00000 -0.00018 0.00000 -0.00018 2.12972 A22 1.86535 0.00000 0.00007 0.00000 0.00007 1.86542 A23 2.07209 -0.00019 0.00006 0.00000 0.00006 2.07216 A24 2.13838 -0.00008 -0.00019 0.00000 -0.00019 2.13819 A25 1.92438 0.00015 -0.00002 0.00000 -0.00002 1.92436 A26 2.22038 -0.00007 0.00021 0.00000 0.00021 2.22059 A27 1.91902 0.00000 0.00019 0.00000 0.00019 1.91921 A28 1.88779 -0.00002 -0.00013 0.00000 -0.00013 1.88766 A29 1.93686 -0.00001 -0.00022 0.00000 -0.00022 1.93663 A30 1.90927 0.00000 0.00027 0.00000 0.00027 1.90954 A31 1.93288 0.00001 -0.00006 0.00000 -0.00006 1.93282 A32 1.87684 0.00001 -0.00004 0.00000 -0.00004 1.87680 D1 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D2 3.13986 0.00000 0.00010 0.00000 0.00010 3.13996 D3 3.13658 0.00000 -0.00002 0.00000 -0.00002 3.13656 D4 -0.00078 0.00001 0.00008 0.00000 0.00008 -0.00070 D5 -0.00042 0.00000 0.00026 0.00000 0.00026 -0.00016 D6 3.13682 0.00001 0.00019 0.00000 0.00019 3.13701 D7 3.14023 0.00000 0.00029 0.00000 0.00029 3.14051 D8 -0.00572 0.00001 0.00021 0.00000 0.00021 -0.00551 D9 0.00873 0.00000 -0.00012 0.00000 -0.00012 0.00861 D10 -3.13350 0.00000 -0.00004 0.00000 -0.00004 -3.13354 D11 -3.13707 0.00000 -0.00022 0.00000 -0.00022 -3.13729 D12 0.00388 0.00000 -0.00014 0.00000 -0.00014 0.00374 D13 -0.00495 0.00000 -0.00002 0.00000 -0.00002 -0.00497 D14 -3.12014 0.00000 0.00006 0.00000 0.00006 -3.12008 D15 3.13727 0.00000 -0.00010 0.00000 -0.00010 3.13717 D16 0.02208 0.00000 -0.00001 0.00000 -0.00001 0.02207 D17 -0.00155 0.00000 0.00029 0.00000 0.00029 -0.00126 D18 -3.07390 -0.00005 -0.00053 0.00000 -0.00053 -3.07443 D19 3.11325 0.00000 0.00020 0.00000 0.00020 3.11345 D20 0.04090 -0.00005 -0.00062 0.00000 -0.00062 0.04028 D21 0.09289 0.00002 -0.00268 0.00000 -0.00268 0.09021 D22 -3.04897 -0.00004 -0.00338 0.00000 -0.00338 -3.05234 D23 -3.02126 0.00002 -0.00259 0.00000 -0.00259 -3.02385 D24 0.12007 -0.00003 -0.00329 0.00000 -0.00329 0.11678 D25 0.00420 0.00000 -0.00041 0.00000 -0.00041 0.00379 D26 -3.13315 -0.00001 -0.00034 0.00000 -0.00034 -3.13349 D27 3.07965 0.00004 0.00039 0.00000 0.00039 3.08004 D28 -0.05771 0.00004 0.00046 0.00000 0.00046 -0.05724 D29 -1.35443 -0.00006 0.00326 0.00000 0.00326 -1.35117 D30 1.85396 -0.00010 0.00247 0.00000 0.00247 1.85643 D31 -3.12738 -0.00002 -0.00010 0.00000 -0.00010 -3.12748 D32 0.01447 0.00003 0.00057 0.00000 0.00057 0.01504 D33 -0.13307 0.00003 -0.00086 0.00000 -0.00086 -0.13393 D34 3.01769 0.00004 -0.00079 0.00000 -0.00079 3.01690 D35 2.89038 0.00001 0.00654 0.00000 0.00654 2.89692 D36 -1.30893 0.00000 0.00690 0.00000 0.00690 -1.30203 D37 0.74588 0.00001 0.00665 0.00000 0.00665 0.75253 D38 -0.24150 0.00002 0.00661 0.00000 0.00661 -0.23489 D39 1.84237 0.00001 0.00697 0.00000 0.00697 1.84934 D40 -2.38600 0.00001 0.00671 0.00000 0.00671 -2.37928 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.017611 0.001800 NO RMS Displacement 0.003551 0.001200 NO Predicted change in Energy=-6.248533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:06:04 2003, MaxMem= 12582912 cpu: 10.4 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940839 -2.318798 0.102236 2 6 0 -2.796963 -1.258116 -0.243568 3 6 0 -2.303310 0.052461 -0.272262 4 6 0 -0.949705 0.337421 0.030850 5 6 0 -0.102562 -0.749914 0.373064 6 6 0 -0.595779 -2.062930 0.409896 7 6 0 -0.453946 1.748568 0.019869 8 8 0 -1.449353 2.640723 -0.189333 9 8 0 0.710393 2.098860 0.179028 10 8 0 1.217832 -0.556397 0.761138 11 6 0 2.164974 -0.289596 -0.212207 12 8 0 1.916447 -0.351672 -1.398703 13 6 0 3.481181 0.056723 0.423845 14 1 0 -2.318888 -3.352073 0.132692 15 1 0 -3.852019 -1.452061 -0.487329 16 1 0 -2.969482 0.885529 -0.534300 17 1 0 0.091037 -2.875775 0.687124 18 1 0 -1.036041 3.534205 -0.194403 19 1 0 4.285327 0.022114 -0.331362 20 1 0 3.406343 1.083789 0.835727 21 1 0 3.705204 -0.624872 1.266442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406262 0.000000 3 C 2.427860 1.400760 0.000000 4 C 2.836008 2.456299 1.416095 0.000000 5 C 2.431873 2.810391 2.429720 1.420232 0.000000 6 C 1.403322 2.433095 2.802835 2.455733 1.403079 7 C 4.331409 3.820900 2.526315 1.495739 2.547672 8 O 4.992336 4.125523 2.726760 2.367135 3.691417 9 O 5.152731 4.873338 3.670670 2.424985 2.968849 10 O 3.676603 4.197669 3.719820 2.455697 1.389781 11 C 4.590669 5.055674 4.481760 3.186449 2.386662 12 O 4.582692 4.936822 4.386176 3.276172 2.715540 13 C 5.928308 6.448980 5.826227 4.457128 3.673753 14 H 1.100684 2.180546 3.428569 3.936674 3.426530 15 H 2.179777 1.100081 2.169871 3.448794 3.910462 16 H 3.425054 2.170139 1.098386 2.167790 3.423041 17 H 2.186513 3.438539 3.902292 3.440708 2.157638 18 H 5.929949 5.105841 3.706019 3.205873 4.421208 19 H 6.665810 7.197606 6.588972 5.257012 4.510634 20 H 6.380279 6.717917 5.906895 4.492221 3.986093 21 H 6.008541 6.705170 6.239281 4.911301 3.913163 6 7 8 9 10 6 C 0.000000 7 C 3.834026 0.000000 8 O 4.817885 1.352975 0.000000 9 O 4.368052 1.226264 2.256947 0.000000 10 O 2.383736 2.942310 4.270696 2.765273 0.000000 11 C 3.339683 3.326668 4.653027 2.823755 1.384074 12 O 3.537049 3.470176 4.663220 3.154189 2.279230 13 C 4.595076 4.302414 5.600287 3.450728 2.369057 14 H 2.169755 5.432060 6.064107 6.236294 4.551828 15 H 3.432386 4.695549 4.755259 5.819681 5.297572 16 H 3.901203 2.716590 2.347446 3.939860 4.614207 17 H 1.099677 4.703912 5.794198 5.038726 2.579663 18 H 5.646851 1.890303 0.984461 2.291222 4.767182 19 H 5.359297 5.056157 6.305858 4.165756 3.307228 20 H 5.108831 4.001174 5.201209 2.954618 2.735938 21 H 4.615207 4.948302 6.273185 4.191667 2.539102 11 12 13 14 15 11 C 0.000000 12 O 1.213834 0.000000 13 C 1.502298 2.436568 0.000000 14 H 5.440840 5.411621 6.733904 0.000000 15 H 6.134430 5.942783 7.542049 2.518921 0.000000 16 H 5.277055 5.113723 6.573889 4.338827 2.499081 17 H 3.434870 3.748852 4.490205 2.518331 4.353619 18 H 4.986810 5.026685 5.734144 7.012383 5.733968 19 H 2.146452 2.624981 1.103715 7.430756 8.271271 20 H 2.127287 3.045163 1.109104 7.276634 7.801592 21 H 2.161277 3.221380 1.106674 6.709150 7.802024 16 17 18 19 20 16 H 0.000000 17 H 5.000606 0.000000 18 H 3.296849 6.567743 0.000000 19 H 7.308825 5.198764 6.377343 0.000000 20 H 6.524372 5.166380 5.176918 1.806063 0.000000 21 H 7.076399 4.297019 6.473901 1.818822 1.787276 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328938 -1.937659 -0.051197 2 6 0 2.982690 -0.720759 0.212118 3 6 0 2.256524 0.476908 0.191951 4 6 0 0.866711 0.492166 -0.079180 5 6 0 0.226787 -0.749055 -0.337883 6 6 0 0.952779 -1.949645 -0.325704 7 6 0 0.119495 1.787184 -0.121980 8 8 0 0.937919 2.856597 0.008700 9 8 0 -1.092962 1.909161 -0.259068 10 8 0 -1.115559 -0.822175 -0.690375 11 6 0 -2.072057 -0.679778 0.299825 12 8 0 -1.787973 -0.629618 1.478881 13 6 0 -3.444429 -0.615861 -0.307968 14 1 0 2.890309 -2.884389 -0.042740 15 1 0 4.060951 -0.704590 0.429531 16 1 0 2.763632 1.431003 0.389429 17 1 0 0.421293 -2.888507 -0.538657 18 1 0 0.367085 3.658255 -0.016924 19 1 0 -4.210042 -0.755212 0.474723 20 1 0 -3.570280 0.383182 -0.772925 21 1 0 -3.558974 -1.372476 -1.107430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1193521 0.7423848 0.4918701 Leave Link 202 at Tue Nov 11 04:06:04 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1421481029 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2090 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7802 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.572 Ang**2 GePol: Cavity volume = 203.819 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 04:06:06 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70863505722 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:07:06 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:07:07 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Nov 11 04:07:08 2003, MaxMem= 12582912 cpu: 0.8 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12873D-09 Emax= 0.67700D-09 E= -648.291848465105 DIIS: error= 2.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291848465105 IErMin= 1 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=1.42D-03 OVMax= 1.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 1.00D+00 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13662D-09 Emax= 0.64189D-09 E= -648.291887439801 Delta-E= -0.000038974696 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291887439801 IErMin= 2 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 2.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02 0.999D+00 Coeff: 0.144D-02 0.999D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=2.85D-04 DE=-3.90D-05 OVMax= 3.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.89D-06 CP: 1.00D+00 9.74D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13233D-09 Emax= 0.66038D-09 E= -648.291886997335 Delta-E= 0.000000442467 Rises=F Damp=F DIIS: error= 7.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291887439801 IErMin= 2 ErrMin= 2.72D-05 ErrMax= 7.22D-05 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-02 0.657D+00 0.347D+00 Coeff: -0.388D-02 0.657D+00 0.347D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=2.82D-04 DE= 4.42D-07 OVMax= 3.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 9.80D-01 2.43D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13518D-09 Emax= 0.64237D-09 E= -648.291887555940 Delta-E= -0.000000558606 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291887555940 IErMin= 4 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-03 0.252D+00 0.260D+00 0.488D+00 Coeff: -0.541D-03 0.252D+00 0.260D+00 0.488D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=7.18D-05 DE=-5.59D-07 OVMax= 1.07D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 9.83D-01 3.81D-01 4.95D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18620D-09 Emax= 0.85527D-09 E= -648.291887640109 Delta-E= -0.000000084169 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291887640109 IErMin= 5 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-03 0.150D+00 0.160D+00 0.308D+00 0.382D+00 Coeff: -0.271D-03 0.150D+00 0.160D+00 0.308D+00 0.382D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=1.15D-05 DE=-8.42D-08 OVMax= 1.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 9.83D-01 3.83D-01 5.03D-01 4.40D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.99566D-10 Emax= 0.55987D-09 E= -648.291887641704 Delta-E= -0.000000001595 Rises=F Damp=F DIIS: error= 5.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291887641704 IErMin= 6 ErrMin= 5.07D-07 ErrMax= 5.07D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-04 0.297D-01 0.331D-01 0.659D-01 0.197D+00 0.674D+00 Coeff: -0.722D-04 0.297D-01 0.331D-01 0.659D-01 0.197D+00 0.674D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=2.78D-06 DE=-1.59D-09 OVMax= 4.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 1.00D+00 9.83D-01 3.83D-01 5.04D-01 5.19D-01 CP: 6.91D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11665D-09 Emax= 0.88332D-09 E= -648.291887641726 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291887641726 IErMin= 7 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 6.20D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04 0.791D-02 0.957D-02 0.200D-01 0.113D+00 0.510D+00 Coeff-Com: 0.340D+00 Coeff: -0.266D-04 0.791D-02 0.957D-02 0.200D-01 0.113D+00 0.510D+00 Coeff: 0.340D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=1.76D-06 DE=-2.22D-11 OVMax= 2.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 9.83D-01 3.83D-01 5.04D-01 5.11D-01 CP: 7.54D-01 3.61D-01 QIter: Polarization charges converged after 18 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14700D-09 Emax= 0.80125D-09 E= -648.291887641773 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291887641773 IErMin= 8 ErrMin= 5.67D-08 ErrMax= 5.67D-08 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 6.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04 0.223D-02 0.288D-02 0.629D-02 0.485D-01 0.234D+00 Coeff-Com: 0.202D+00 0.504D+00 Coeff: -0.108D-04 0.223D-02 0.288D-02 0.629D-02 0.485D-01 0.234D+00 Coeff: 0.202D+00 0.504D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=2.82D-07 DE=-4.71D-11 OVMax= 3.77D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12725D-09 Emax= 0.51943D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291887642 A.U. after 8 cycles Convg = 0.7840D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417322952098D+02 PE=-3.072304571470D+03 EE= 1.003138240516D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272854 (a.u.) = -648.291888 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277347 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.023 0.01 1.21 -0.73 8 O8 10.99 0.044 -0.30 1.75 -1.26 9 O9 10.14 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.06 0.157 -3.14 2.33 -1.53 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.28 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291887642 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 04:10:19 2003, MaxMem= 12582912 cpu: 190.3 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:10:41 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:10:41 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:11:10 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36523575D-01-6.63824651D-02-7.17724288D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012611 -0.000008197 0.000008976 2 6 -0.000000599 0.000000316 0.000002552 3 6 -0.000002454 0.000002025 -0.000022969 4 6 0.000002992 0.000012382 0.000047561 5 6 -0.000039582 -0.000010034 -0.000022590 6 6 0.000019655 0.000000395 -0.000008857 7 6 0.000063907 -0.000041224 0.000015630 8 8 -0.000060715 0.000027302 0.000008910 9 8 -0.000006996 -0.000001878 -0.000042866 10 8 0.000007209 0.000065184 0.000031854 11 6 -0.000002827 -0.000045835 -0.000012943 12 8 0.000016879 -0.000015204 -0.000005651 13 6 -0.000005378 0.000000935 -0.000001883 14 1 0.000015845 0.000011755 0.000001915 15 1 0.000002287 0.000000879 0.000010952 16 1 -0.000000085 -0.000003487 0.000007098 17 1 -0.000001909 0.000000879 0.000004880 18 1 0.000002843 -0.000010298 0.000000476 19 1 -0.000007418 0.000012468 -0.000008389 20 1 0.000003587 0.000003135 0.000003737 21 1 0.000005372 -0.000001497 -0.000018393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065184 RMS 0.000021056 Leave Link 716 at Tue Nov 11 04:11:11 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052528 RMS 0.000014077 Search for a local minimum. Step number 27 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 25 Eigenvalues --- 0.00026 0.00345 0.00773 0.01757 0.01993 Eigenvalues --- 0.02094 0.02119 0.02140 0.02149 0.02152 Eigenvalues --- 0.02183 0.02412 0.03119 0.03950 0.06366 Eigenvalues --- 0.07315 0.07696 0.08630 0.13951 0.15913 Eigenvalues --- 0.15951 0.16008 0.16021 0.16131 0.16199 Eigenvalues --- 0.16826 0.19951 0.21965 0.22505 0.24216 Eigenvalues --- 0.25068 0.25808 0.27010 0.29430 0.32105 Eigenvalues --- 0.33978 0.34152 0.34421 0.34818 0.34953 Eigenvalues --- 0.34986 0.35304 0.36084 0.37349 0.38761 Eigenvalues --- 0.41714 0.42931 0.44710 0.46219 0.46368 Eigenvalues --- 0.47529 0.49155 0.52332 0.57331 0.73724 Eigenvalues --- 0.92042 1.023581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.59137571D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00463861 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65745 0.00000 0.00000 0.00003 0.00003 2.65748 R2 2.65189 0.00000 0.00000 0.00005 0.00005 2.65195 R3 2.07999 -0.00002 0.00000 0.00004 0.00004 2.08003 R4 2.64705 0.00000 0.00000 0.00006 0.00006 2.64712 R5 2.07885 0.00000 0.00000 0.00001 0.00001 2.07886 R6 2.67603 0.00000 0.00000 -0.00006 -0.00006 2.67597 R7 2.07565 0.00000 0.00000 0.00006 0.00006 2.07571 R8 2.68385 -0.00001 0.00000 -0.00006 -0.00006 2.68379 R9 2.82654 -0.00002 0.00000 -0.00004 -0.00004 2.82649 R10 2.65143 -0.00001 0.00000 0.00003 0.00003 2.65146 R11 2.62631 0.00002 0.00000 0.00020 0.00020 2.62650 R12 2.07809 0.00000 0.00000 0.00001 0.00001 2.07810 R13 2.55675 0.00005 0.00000 0.00013 0.00013 2.55688 R14 2.31730 -0.00001 0.00000 -0.00001 -0.00001 2.31730 R15 1.86036 -0.00001 0.00000 0.00003 0.00003 1.86039 R16 2.61552 0.00000 0.00000 0.00007 0.00007 2.61559 R17 2.29381 0.00000 0.00000 -0.00002 -0.00002 2.29379 R18 2.83893 0.00000 0.00000 0.00002 0.00002 2.83895 R19 2.08572 0.00000 0.00000 0.00004 0.00004 2.08576 R20 2.09590 0.00000 0.00000 -0.00007 -0.00007 2.09583 R21 2.09131 -0.00001 0.00000 0.00009 0.00009 2.09140 A1 2.09429 0.00000 0.00000 0.00002 0.00002 2.09431 A2 2.10107 0.00001 0.00000 -0.00008 -0.00008 2.10099 A3 2.08783 -0.00001 0.00000 0.00006 0.00006 2.08789 A4 2.08999 0.00000 0.00000 0.00003 0.00003 2.09003 A5 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A6 2.09255 0.00000 0.00000 -0.00003 -0.00003 2.09252 A7 2.11853 0.00000 0.00000 -0.00010 -0.00010 2.11843 A8 2.09528 0.00000 0.00000 0.00008 0.00008 2.09536 A9 2.06938 0.00000 0.00000 0.00002 0.00002 2.06940 A10 2.05745 0.00000 0.00000 0.00010 0.00010 2.05755 A11 2.10029 -0.00001 0.00000 0.00012 0.00012 2.10042 A12 2.12512 0.00001 0.00000 -0.00015 -0.00016 2.12497 A13 2.10960 0.00001 0.00000 0.00003 0.00003 2.10962 A14 2.12631 0.00000 0.00000 -0.00066 -0.00066 2.12565 A15 2.04536 -0.00001 0.00000 0.00064 0.00064 2.04600 A16 2.09648 0.00000 0.00000 -0.00008 -0.00008 2.09640 A17 2.11663 0.00000 0.00000 -0.00007 -0.00007 2.11655 A18 2.07007 0.00000 0.00000 0.00015 0.00015 2.07023 A19 1.95994 -0.00003 0.00000 0.00006 0.00006 1.95999 A20 2.19353 0.00002 0.00000 -0.00018 -0.00018 2.19335 A21 2.12972 0.00001 0.00000 0.00012 0.00012 2.12984 A22 1.86542 -0.00002 0.00000 0.00011 0.00011 1.86553 A23 2.07216 0.00002 0.00000 -0.00056 -0.00056 2.07159 A24 2.13819 0.00002 0.00000 -0.00001 -0.00001 2.13819 A25 1.92436 -0.00001 0.00000 0.00014 0.00014 1.92450 A26 2.22059 -0.00001 0.00000 -0.00013 -0.00013 2.22046 A27 1.91921 -0.00001 0.00000 -0.00003 -0.00003 1.91918 A28 1.88766 0.00001 0.00000 0.00051 0.00051 1.88817 A29 1.93663 0.00000 0.00000 -0.00061 -0.00061 1.93602 A30 1.90954 0.00000 0.00000 0.00061 0.00061 1.91015 A31 1.93282 0.00000 0.00000 -0.00025 -0.00025 1.93257 A32 1.87680 0.00000 0.00000 -0.00020 -0.00020 1.87660 D1 -0.00596 0.00000 0.00000 0.00017 0.00017 -0.00579 D2 3.13996 0.00000 0.00000 0.00029 0.00029 3.14025 D3 3.13656 0.00000 0.00000 0.00017 0.00017 3.13673 D4 -0.00070 0.00000 0.00000 0.00028 0.00028 -0.00042 D5 -0.00016 0.00000 0.00000 -0.00009 -0.00009 -0.00025 D6 3.13701 0.00000 0.00000 -0.00043 -0.00043 3.13658 D7 3.14051 0.00000 0.00000 -0.00009 -0.00009 3.14042 D8 -0.00551 0.00000 0.00000 -0.00043 -0.00043 -0.00593 D9 0.00861 0.00000 0.00000 -0.00006 -0.00006 0.00855 D10 -3.13354 0.00000 0.00000 -0.00013 -0.00013 -3.13366 D11 -3.13729 0.00000 0.00000 -0.00018 -0.00018 -3.13747 D12 0.00374 0.00000 0.00000 -0.00024 -0.00024 0.00350 D13 -0.00497 0.00000 0.00000 -0.00012 -0.00012 -0.00509 D14 -3.12008 -0.00001 0.00000 -0.00298 -0.00298 -3.12305 D15 3.13717 0.00000 0.00000 -0.00006 -0.00006 3.13712 D16 0.02207 -0.00001 0.00000 -0.00291 -0.00291 0.01915 D17 -0.00126 0.00000 0.00000 0.00020 0.00020 -0.00106 D18 -3.07443 0.00001 0.00000 0.00017 0.00017 -3.07427 D19 3.11345 0.00001 0.00000 0.00310 0.00310 3.11656 D20 0.04028 0.00002 0.00000 0.00307 0.00307 0.04335 D21 0.09021 0.00003 0.00000 0.00764 0.00764 0.09785 D22 -3.05234 0.00004 0.00000 0.00791 0.00791 -3.04444 D23 -3.02385 0.00003 0.00000 0.00466 0.00466 -3.01918 D24 0.11678 0.00003 0.00000 0.00494 0.00494 0.12172 D25 0.00379 0.00000 0.00000 -0.00010 -0.00010 0.00369 D26 -3.13349 0.00000 0.00000 0.00023 0.00023 -3.13326 D27 3.08004 -0.00001 0.00000 -0.00012 -0.00012 3.07992 D28 -0.05724 -0.00001 0.00000 0.00022 0.00022 -0.05703 D29 -1.35117 -0.00005 0.00000 -0.00980 -0.00980 -1.36097 D30 1.85643 -0.00004 0.00000 -0.00981 -0.00981 1.84662 D31 -3.12748 0.00000 0.00000 0.00120 0.00120 -3.12628 D32 0.01504 0.00000 0.00000 0.00094 0.00094 0.01598 D33 -0.13393 -0.00001 0.00000 0.00337 0.00337 -0.13055 D34 3.01690 -0.00002 0.00000 0.00306 0.00306 3.01996 D35 2.89692 0.00001 0.00000 0.01226 0.01226 2.90918 D36 -1.30203 0.00001 0.00000 0.01329 0.01329 -1.28874 D37 0.75253 0.00002 0.00000 0.01301 0.01301 0.76554 D38 -0.23489 0.00001 0.00000 0.01193 0.01193 -0.22296 D39 1.84934 0.00001 0.00000 0.01296 0.01296 1.86231 D40 -2.37928 0.00001 0.00000 0.01268 0.01268 -2.36660 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.020586 0.001800 NO RMS Displacement 0.004643 0.001200 NO Predicted change in Energy=-1.295678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:11:11 2003, MaxMem= 12582912 cpu: 0.4 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938788 -2.317977 0.101285 2 6 0 -2.796174 -1.258275 -0.244450 3 6 0 -2.304340 0.053043 -0.272149 4 6 0 -0.951342 0.339613 0.032002 5 6 0 -0.102944 -0.746661 0.374343 6 6 0 -0.594282 -2.060427 0.410095 7 6 0 -0.456364 1.750987 0.018439 8 8 0 -1.453436 2.642801 -0.184631 9 8 0 0.708823 2.101591 0.170531 10 8 0 1.216855 -0.550532 0.763499 11 6 0 2.165720 -0.293181 -0.210765 12 8 0 1.918099 -0.362566 -1.397034 13 6 0 3.482360 0.053948 0.423977 14 1 0 -2.315480 -3.351797 0.130775 15 1 0 -3.850851 -1.453530 -0.488836 16 1 0 -2.971456 0.885381 -0.534244 17 1 0 0.093313 -2.872505 0.687669 18 1 0 -1.040492 3.536445 -0.193051 19 1 0 4.285087 0.024063 -0.332973 20 1 0 3.406063 1.078820 0.840927 21 1 0 3.709478 -0.631057 1.263033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406277 0.000000 3 C 2.427925 1.400793 0.000000 4 C 2.835954 2.456232 1.416063 0.000000 5 C 2.431855 2.810363 2.429736 1.420199 0.000000 6 C 1.403350 2.433148 2.802947 2.455736 1.403094 7 C 4.331388 3.820927 2.526356 1.495715 2.547512 8 O 4.992658 4.126126 2.727370 2.367214 3.691169 9 O 5.152400 4.872977 3.670377 2.424851 2.968677 10 O 3.677020 4.197769 3.719635 2.455306 1.389885 11 C 4.587392 5.054991 4.483868 3.189896 2.386385 12 O 4.576480 4.935090 4.389428 3.281598 2.714760 13 C 5.926129 6.448931 5.828420 4.460152 3.673941 14 H 1.100704 2.180527 3.428616 3.936640 3.426569 15 H 2.179794 1.100088 2.169887 3.448737 3.910441 16 H 3.425173 2.170245 1.098420 2.167801 3.423076 17 H 2.186499 3.438563 3.902411 3.440771 2.157754 18 H 5.930248 5.106310 3.706435 3.205984 4.421078 19 H 6.664109 7.196978 6.589771 5.258609 4.511001 20 H 6.375949 6.716234 5.907610 4.493079 3.982865 21 H 6.008183 6.707415 6.244259 4.917405 3.916337 6 7 8 9 10 6 C 0.000000 7 C 3.833966 0.000000 8 O 4.817905 1.353042 0.000000 9 O 4.367822 1.226260 2.257081 0.000000 10 O 2.384302 2.941389 4.269284 2.764681 0.000000 11 C 3.335602 3.332639 4.660361 2.828933 1.384112 12 O 3.529944 3.479762 4.676473 3.160961 2.279250 13 C 4.592361 4.307893 5.606661 3.456816 2.369215 14 H 2.169834 5.432066 6.064471 6.235979 4.552452 15 H 3.432441 4.695615 4.756056 5.819302 5.297679 16 H 3.901349 2.716693 2.348433 3.939585 4.613885 17 H 1.099683 4.703901 5.794129 5.038642 2.580631 18 H 5.646935 1.890448 0.984476 2.291529 4.765920 19 H 5.357751 5.058371 6.309552 4.166450 3.308543 20 H 5.103259 4.005825 5.206970 2.961518 2.730094 21 H 4.614428 4.957558 6.282480 4.202957 2.543459 11 12 13 14 15 11 C 0.000000 12 O 1.213823 0.000000 13 C 1.502310 2.436489 0.000000 14 H 5.436261 5.403045 6.730528 0.000000 15 H 6.133748 5.941028 7.541996 2.518870 0.000000 16 H 5.280552 5.119524 6.577325 4.338921 2.499180 17 H 3.428552 3.738399 4.485454 2.518359 4.353629 18 H 4.994612 5.040349 5.741489 7.012727 5.734584 19 H 2.146461 2.623803 1.103739 7.428255 8.270494 20 H 2.127649 3.049607 1.109068 7.271226 7.800248 21 H 2.160885 3.218242 1.106720 6.707052 7.804107 16 17 18 19 20 16 H 0.000000 17 H 5.000758 0.000000 18 H 3.297450 6.567787 0.000000 19 H 7.310253 5.196421 6.381082 0.000000 20 H 6.526964 5.158563 5.184677 1.806444 0.000000 21 H 7.082702 4.293225 6.484633 1.818720 1.787152 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319349 -1.946034 -0.051522 2 6 0 2.978995 -0.732504 0.212722 3 6 0 2.258891 0.468853 0.192369 4 6 0 0.869439 0.491093 -0.079962 5 6 0 0.223520 -0.746740 -0.339812 6 6 0 0.943384 -1.951030 -0.327360 7 6 0 0.127805 1.789400 -0.119243 8 8 0 0.951719 2.855309 0.006162 9 8 0 -1.084904 1.916503 -0.249232 10 8 0 -1.118982 -0.812010 -0.693662 11 6 0 -2.074965 -0.676398 0.298038 12 8 0 -1.790338 -0.635571 1.477312 13 6 0 -3.447597 -0.606144 -0.308495 14 1 0 2.876005 -2.895564 -0.042743 15 1 0 4.057176 -0.721812 0.430907 16 1 0 2.770571 1.420367 0.390686 17 1 0 0.407531 -2.887158 -0.541438 18 1 0 0.384266 3.659498 -0.015538 19 1 0 -4.213182 -0.738292 0.475505 20 1 0 -3.568021 0.391553 -0.777673 21 1 0 -3.567233 -1.365413 -1.104752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1179570 0.7424717 0.4915847 Leave Link 202 at Tue Nov 11 04:11:12 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0211822371 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2070 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7700 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.728 Ang**2 GePol: Cavity volume = 203.834 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 426 Leave Link 301 at Tue Nov 11 04:11:13 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70919948236 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:12:13 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:12:14 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585062960831 Leave Link 401 at Tue Nov 11 04:12:17 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14918D-09 Emax= 0.62603D-09 E= -648.291686055756 DIIS: error= 5.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291686055756 IErMin= 1 ErrMin= 5.10D-04 ErrMax= 5.10D-04 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.49D-05 MaxDP=2.86D-03 OVMax= 3.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.49D-05 CP: 1.00D+00 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15370D-09 Emax= 0.94778D-09 E= -648.291871066359 Delta-E= -0.000185010603 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291871066359 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.200D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.200D-01 0.980D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=1.42D-03 DE=-1.85D-04 OVMax= 1.75D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.59D-05 CP: 1.00D+00 9.41D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11861D-09 Emax= 0.58568D-09 E= -648.291859035755 Delta-E= 0.000012030604 Rises=F Damp=F DIIS: error= 3.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291871066359 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 3.54D-04 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 3.67D-06 IDIUse=3 WtCom= 3.47D-01 WtEn= 6.53D-01 Coeff-Com: -0.393D-02 0.708D+00 0.296D+00 Coeff-En: 0.000D+00 0.791D+00 0.209D+00 Coeff: -0.136D-02 0.762D+00 0.239D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=9.53D-04 DE= 1.20D-05 OVMax= 1.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.01D-06 CP: 1.00D+00 9.60D-01 3.99D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13508D-09 Emax= 0.73787D-09 E= -648.291873662518 Delta-E= -0.000014626763 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291873662518 IErMin= 4 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 3.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-03 0.267D+00 0.373D-01 0.696D+00 Coeff: -0.379D-03 0.267D+00 0.373D-01 0.696D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=9.25D-05 DE=-1.46D-05 OVMax= 1.09D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 9.69D-01 3.17D-01 6.81D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13333D-09 Emax= 0.83024D-09 E= -648.291873869792 Delta-E= -0.000000207274 Rises=F Damp=F DIIS: error= 8.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291873869792 IErMin= 5 ErrMin= 8.64D-06 ErrMax= 8.64D-06 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-04 0.162D+00 0.178D-01 0.466D+00 0.354D+00 Coeff: -0.670D-04 0.162D+00 0.178D-01 0.466D+00 0.354D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=3.69D-05 DE=-2.07D-07 OVMax= 3.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 1.00D+00 9.69D-01 3.19D-01 7.14D-01 4.27D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10245D-09 Emax= 0.57291D-09 E= -648.291873898809 Delta-E= -0.000000029017 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291873898809 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 7.10D-10 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04 0.696D-01 0.708D-02 0.204D+00 0.183D+00 0.536D+00 Coeff: -0.251D-04 0.696D-01 0.708D-02 0.204D+00 0.183D+00 0.536D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=8.39D-06 DE=-2.90D-08 OVMax= 1.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 9.69D-01 3.18D-01 7.17D-01 4.36D-01 CP: 6.37D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19242D-09 Emax= 0.70326D-09 E= -648.291873899193 Delta-E= -0.000000000383 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291873899193 IErMin= 7 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 7.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.191D-01 0.167D-02 0.579D-01 0.650D-01 0.418D+00 Coeff-Com: 0.438D+00 Coeff: -0.125D-04 0.191D-01 0.167D-02 0.579D-01 0.650D-01 0.418D+00 Coeff: 0.438D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=4.95D-06 DE=-3.83D-10 OVMax= 6.45D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.85D-08 CP: 1.00D+00 9.69D-01 3.18D-01 7.17D-01 4.34D-01 CP: 7.43D-01 5.41D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15988D-09 Emax= 0.87795D-09 E= -648.291873899532 Delta-E= -0.000000000339 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291873899532 IErMin= 8 ErrMin= 3.17D-07 ErrMax= 3.17D-07 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 3.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-05 0.528D-02 0.355D-03 0.169D-01 0.237D-01 0.224D+00 Coeff-Com: 0.300D+00 0.430D+00 Coeff: -0.717D-05 0.528D-02 0.355D-03 0.169D-01 0.237D-01 0.224D+00 Coeff: 0.300D+00 0.430D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.47D-06 DE=-3.39D-10 OVMax= 1.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 9.69D-01 3.18D-01 7.17D-01 4.38D-01 CP: 7.51D-01 5.47D-01 5.02D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15332D-09 Emax= 0.63553D-09 E= -648.291873899544 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291873899544 IErMin= 9 ErrMin= 5.38D-08 ErrMax= 5.38D-08 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 3.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-05 0.160D-02 0.790D-04 0.532D-02 0.878D-02 0.970D-01 Coeff-Com: 0.139D+00 0.248D+00 0.500D+00 Coeff: -0.332D-05 0.160D-02 0.790D-04 0.532D-02 0.878D-02 0.970D-01 Coeff: 0.139D+00 0.248D+00 0.500D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.29D-09 MaxDP=3.11D-07 DE=-1.19D-11 OVMax= 6.09D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20529D-09 Emax= 0.81245D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291873900 A.U. after 9 cycles Convg = 0.8286D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417318756446D+02 PE=-3.072063253281D+03 EE= 1.003018321500D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272828 (a.u.) = -648.291874 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277314 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.14 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.68 0.003 -0.12 1.60 -0.88 7 C7 6.61 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.78 0.109 -1.44 1.98 -1.15 10 O10 5.66 0.048 -0.41 1.03 -0.56 11 C11 3.23 -0.010 -0.01 0.77 -0.27 12 O12 14.36 0.159 -3.16 2.33 -1.53 13 C13 14.75 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.29 1.19 -0.92 19 H19 5.25 -0.032 -0.12 0.93 -0.74 20 H20 4.19 -0.030 -0.08 0.93 -0.56 21 H21 5.34 -0.035 -0.25 0.93 -0.76 Added spheres: 45.22 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291873900 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 04:15:50 2003, MaxMem= 12582912 cpu: 212.2 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:16:12 2003, MaxMem= 12582912 cpu: 21.5 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:16:12 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:16:42 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.35655002D-01-6.79122552D-02-7.20486303D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019472 -0.000009872 -0.000003589 2 6 0.000003349 0.000010918 0.000021263 3 6 -0.000036725 0.000001440 0.000025966 4 6 0.000018123 -0.000016450 -0.000057258 5 6 -0.000060634 -0.000010782 -0.000037324 6 6 0.000018540 0.000026279 0.000024552 7 6 0.000091992 0.000023132 0.000069405 8 8 -0.000041276 0.000003630 -0.000032789 9 8 -0.000015334 -0.000000014 -0.000032630 10 8 0.000069563 0.000011871 -0.000034205 11 6 0.000043542 0.000016427 0.000128397 12 8 -0.000094169 -0.000036524 -0.000108696 13 6 -0.000024395 0.000046479 0.000012448 14 1 0.000030874 0.000028239 0.000005821 15 1 0.000008828 -0.000002419 0.000002083 16 1 0.000011847 -0.000020472 -0.000000614 17 1 0.000001066 0.000004283 0.000001426 18 1 0.000006110 -0.000034792 0.000014252 19 1 -0.000039161 -0.000001019 0.000003602 20 1 0.000018862 -0.000031554 -0.000001847 21 1 0.000008473 -0.000008799 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128397 RMS 0.000037457 Leave Link 716 at Tue Nov 11 04:16:42 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123992 RMS 0.000029349 Search for a local minimum. Step number 28 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 28 25 Trust test=-1.06D+01 RLast= 3.72D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.97201. Iteration 1 RMS(Cart)= 0.00451615 RMS(Int)= 0.00001136 Iteration 2 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65748 -0.00001 -0.00003 0.00000 -0.00003 2.65745 R2 2.65195 -0.00002 -0.00005 0.00000 -0.00005 2.65190 R3 2.08003 -0.00004 -0.00004 0.00000 -0.00004 2.07999 R4 2.64712 -0.00001 -0.00006 0.00000 -0.00006 2.64706 R5 2.07886 -0.00001 -0.00001 0.00000 -0.00001 2.07885 R6 2.67597 0.00001 0.00006 0.00000 0.00006 2.67603 R7 2.07571 -0.00002 -0.00006 0.00000 -0.00006 2.07565 R8 2.68379 -0.00005 0.00006 0.00000 0.00006 2.68385 R9 2.82649 0.00001 0.00004 0.00000 0.00004 2.82654 R10 2.65146 -0.00006 -0.00003 0.00000 -0.00003 2.65144 R11 2.62650 -0.00001 -0.00019 0.00000 -0.00019 2.62631 R12 2.07810 0.00000 -0.00001 0.00000 -0.00001 2.07809 R13 2.55688 0.00001 -0.00012 0.00000 -0.00012 2.55675 R14 2.31730 -0.00002 0.00001 0.00000 0.00001 2.31730 R15 1.86039 -0.00003 -0.00003 0.00000 -0.00003 1.86036 R16 2.61559 -0.00011 -0.00007 0.00000 -0.00007 2.61553 R17 2.29379 0.00012 0.00002 0.00000 0.00002 2.29381 R18 2.83895 -0.00002 -0.00002 0.00000 -0.00002 2.83893 R19 2.08576 -0.00004 -0.00004 0.00000 -0.00004 2.08572 R20 2.09583 -0.00003 0.00007 0.00000 0.00007 2.09590 R21 2.09140 0.00001 -0.00008 0.00000 -0.00008 2.09131 A1 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09429 A2 2.10099 0.00002 0.00008 0.00000 0.00008 2.10106 A3 2.08789 -0.00002 -0.00006 0.00000 -0.00006 2.08783 A4 2.09003 0.00000 -0.00003 0.00000 -0.00003 2.08999 A5 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A6 2.09252 0.00000 0.00003 0.00000 0.00003 2.09255 A7 2.11843 -0.00001 0.00010 0.00000 0.00010 2.11853 A8 2.09536 0.00000 -0.00008 0.00000 -0.00008 2.09528 A9 2.06940 0.00001 -0.00002 0.00000 -0.00002 2.06938 A10 2.05755 -0.00001 -0.00009 0.00000 -0.00009 2.05746 A11 2.10042 0.00003 -0.00012 0.00000 -0.00012 2.10030 A12 2.12497 -0.00002 0.00015 0.00000 0.00015 2.12512 A13 2.10962 0.00003 -0.00003 0.00000 -0.00003 2.10960 A14 2.12565 -0.00002 0.00065 0.00000 0.00065 2.12629 A15 2.04600 -0.00001 -0.00062 0.00000 -0.00062 2.04538 A16 2.09640 -0.00001 0.00008 0.00000 0.00008 2.09648 A17 2.11655 0.00001 0.00007 0.00000 0.00007 2.11663 A18 2.07023 0.00000 -0.00015 0.00000 -0.00015 2.07008 A19 1.95999 -0.00005 -0.00005 0.00000 -0.00005 1.95994 A20 2.19335 0.00004 0.00017 0.00000 0.00017 2.19353 A21 2.12984 0.00002 -0.00012 0.00000 -0.00012 2.12972 A22 1.86553 -0.00004 -0.00011 0.00000 -0.00011 1.86542 A23 2.07159 -0.00011 0.00055 0.00000 0.00055 2.07214 A24 2.13819 -0.00008 0.00001 0.00000 0.00001 2.13819 A25 1.92450 -0.00001 -0.00014 0.00000 -0.00014 1.92436 A26 2.22046 0.00009 0.00013 0.00000 0.00013 2.22059 A27 1.91918 -0.00003 0.00003 0.00000 0.00003 1.91921 A28 1.88817 0.00004 -0.00050 0.00000 -0.00050 1.88767 A29 1.93602 0.00000 0.00059 0.00000 0.00059 1.93661 A30 1.91015 0.00000 -0.00059 0.00000 -0.00059 1.90956 A31 1.93257 0.00001 0.00024 0.00000 0.00024 1.93281 A32 1.87660 -0.00001 0.00019 0.00000 0.00019 1.87679 D1 -0.00579 0.00000 -0.00017 0.00000 -0.00017 -0.00596 D2 3.14025 0.00000 -0.00028 0.00000 -0.00028 3.13997 D3 3.13673 0.00000 -0.00016 0.00000 -0.00016 3.13656 D4 -0.00042 0.00000 -0.00028 0.00000 -0.00028 -0.00069 D5 -0.00025 -0.00001 0.00009 0.00000 0.00009 -0.00016 D6 3.13658 0.00000 0.00042 0.00000 0.00042 3.13700 D7 3.14042 -0.00001 0.00009 0.00000 0.00009 3.14051 D8 -0.00593 0.00000 0.00042 0.00000 0.00042 -0.00552 D9 0.00855 0.00000 0.00006 0.00000 0.00006 0.00861 D10 -3.13366 -0.00001 0.00012 0.00000 0.00012 -3.13354 D11 -3.13747 0.00001 0.00017 0.00000 0.00017 -3.13730 D12 0.00350 0.00000 0.00023 0.00000 0.00023 0.00374 D13 -0.00509 -0.00001 0.00012 0.00000 0.00012 -0.00497 D14 -3.12305 0.00000 0.00289 0.00000 0.00289 -3.12016 D15 3.13712 0.00000 0.00006 0.00000 0.00006 3.13717 D16 0.01915 0.00001 0.00283 0.00000 0.00283 0.02198 D17 -0.00106 0.00001 -0.00019 0.00000 -0.00019 -0.00125 D18 -3.07427 0.00000 -0.00017 0.00000 -0.00017 -3.07443 D19 3.11656 0.00000 -0.00302 0.00000 -0.00302 3.11354 D20 0.04335 -0.00001 -0.00299 0.00000 -0.00299 0.04036 D21 0.09785 -0.00001 -0.00744 0.00000 -0.00744 0.09041 D22 -3.04444 0.00001 -0.00771 0.00000 -0.00771 -3.05214 D23 -3.01918 0.00000 -0.00455 0.00000 -0.00455 -3.02373 D24 0.12172 0.00002 -0.00482 0.00000 -0.00482 0.11690 D25 0.00369 0.00000 0.00009 0.00000 0.00009 0.00379 D26 -3.13326 0.00000 -0.00023 0.00000 -0.00023 -3.13349 D27 3.07992 0.00000 0.00011 0.00000 0.00011 3.08004 D28 -0.05703 0.00000 -0.00021 0.00000 -0.00021 -0.05724 D29 -1.36097 0.00002 0.00955 0.00000 0.00955 -1.35143 D30 1.84662 0.00001 0.00955 0.00000 0.00955 1.85618 D31 -3.12628 0.00000 -0.00117 0.00000 -0.00117 -3.12744 D32 0.01598 -0.00002 -0.00091 0.00000 -0.00091 0.01507 D33 -0.13055 0.00001 -0.00329 0.00000 -0.00329 -0.13384 D34 3.01996 0.00001 -0.00298 0.00000 -0.00298 3.01698 D35 2.90918 0.00000 -0.01187 0.00000 -0.01187 2.89731 D36 -1.28874 0.00001 -0.01288 0.00000 -0.01288 -1.30161 D37 0.76554 0.00001 -0.01260 0.00000 -0.01260 0.75294 D38 -0.22296 0.00000 -0.01155 0.00000 -0.01155 -0.23451 D39 1.86231 0.00001 -0.01256 0.00000 -0.01256 1.84975 D40 -2.36660 0.00001 -0.01228 0.00000 -0.01228 -2.37888 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.020047 0.001800 NO RMS Displacement 0.004513 0.001200 NO Predicted change in Energy=-1.513869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:16:42 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940787 -2.318776 0.102215 2 6 0 -2.796943 -1.258120 -0.243590 3 6 0 -2.303336 0.052476 -0.272259 4 6 0 -0.949748 0.337479 0.030883 5 6 0 -0.102573 -0.749828 0.373104 6 6 0 -0.595741 -2.062864 0.409907 7 6 0 -0.454009 1.748632 0.019827 8 8 0 -1.449456 2.640778 -0.189228 9 8 0 0.710352 2.098932 0.178811 10 8 0 1.217806 -0.556243 0.761205 11 6 0 2.164993 -0.289690 -0.212167 12 8 0 1.916486 -0.351957 -1.398657 13 6 0 3.481213 0.056650 0.423848 14 1 0 -2.318801 -3.352065 0.132646 15 1 0 -3.851989 -1.452099 -0.487367 16 1 0 -2.969533 0.885526 -0.534300 17 1 0 0.091095 -2.875690 0.687145 18 1 0 -1.036151 3.534264 -0.194392 19 1 0 4.285310 0.022231 -0.331421 20 1 0 3.406313 1.083631 0.835926 21 1 0 3.705348 -0.625080 1.266307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406263 0.000000 3 C 2.427862 1.400761 0.000000 4 C 2.836007 2.456297 1.416094 0.000000 5 C 2.431874 2.810392 2.429722 1.420232 0.000000 6 C 1.403322 2.433097 2.802838 2.455733 1.403080 7 C 4.331409 3.820901 2.526315 1.495738 2.547669 8 O 4.992347 4.125540 2.726777 2.367139 3.691412 9 O 5.152722 4.873329 3.670662 2.424981 2.968843 10 O 3.676615 4.197672 3.719816 2.455687 1.389783 11 C 4.590583 5.055655 4.481814 3.186538 2.386655 12 O 4.582526 4.936772 4.386256 3.276310 2.715518 13 C 5.928252 6.448979 5.826284 4.457208 3.673758 14 H 1.100685 2.180546 3.428570 3.936673 3.426533 15 H 2.179778 1.100081 2.169872 3.448793 3.910463 16 H 3.425058 2.170142 1.098387 2.167791 3.423043 17 H 2.186513 3.438540 3.902296 3.440710 2.157641 18 H 5.929959 5.105855 3.706031 3.205877 4.421206 19 H 6.665781 7.197591 6.588982 5.257041 4.510648 20 H 6.380140 6.717852 5.906899 4.492228 3.985983 21 H 6.008540 6.705245 6.239436 4.911488 3.913264 6 7 8 9 10 6 C 0.000000 7 C 3.834026 0.000000 8 O 4.817888 1.352976 0.000000 9 O 4.368046 1.226264 2.256950 0.000000 10 O 2.383751 2.942288 4.270662 2.765257 0.000000 11 C 3.339577 3.326823 4.653215 2.823890 1.384077 12 O 3.536862 3.470420 4.663556 3.154365 2.279231 13 C 4.595007 4.302558 5.600453 3.450887 2.369063 14 H 2.169758 5.432061 6.064119 6.236287 4.551846 15 H 3.432388 4.695550 4.755281 5.819671 5.297576 16 H 3.901207 2.716591 2.347471 3.939852 4.614199 17 H 1.099677 4.703913 5.794199 5.038724 2.579689 18 H 5.646856 1.890307 0.984461 2.291230 4.767152 19 H 5.359277 5.056183 6.305915 4.165735 3.307272 20 H 5.108656 4.001291 5.201360 2.954799 2.735752 21 H 4.615193 4.948583 6.273470 4.192003 2.539239 11 12 13 14 15 11 C 0.000000 12 O 1.213833 0.000000 13 C 1.502298 2.436566 0.000000 14 H 5.440722 5.411395 6.733818 0.000000 15 H 6.134411 5.942732 7.542048 2.518919 0.000000 16 H 5.277145 5.113869 6.573979 4.338830 2.499084 17 H 3.434707 3.748580 4.490082 2.518334 4.353619 18 H 4.987010 5.027031 5.734335 7.012394 5.733985 19 H 2.146453 2.624946 1.103716 7.430715 8.271252 20 H 2.127296 3.045302 1.109103 7.276465 7.801537 21 H 2.161265 3.221282 1.106676 6.709099 7.802095 16 17 18 19 20 16 H 0.000000 17 H 5.000611 0.000000 18 H 3.296864 6.567746 0.000000 19 H 7.308843 5.198736 6.377391 0.000000 20 H 6.524429 5.166143 5.177127 1.806075 0.000000 21 H 7.076592 4.296917 6.474226 1.818819 1.787273 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328690 -1.937877 -0.051203 2 6 0 2.982594 -0.721062 0.212134 3 6 0 2.256585 0.476701 0.191959 4 6 0 0.866782 0.492139 -0.079205 5 6 0 0.226702 -0.748995 -0.337937 6 6 0 0.952536 -1.949682 -0.325745 7 6 0 0.119710 1.787242 -0.121910 8 8 0 0.938273 2.856566 0.008641 9 8 0 -1.092754 1.909351 -0.258822 10 8 0 -1.115649 -0.821914 -0.690462 11 6 0 -2.072132 -0.679691 0.299780 12 8 0 -1.788028 -0.629770 1.478841 13 6 0 -3.444512 -0.615612 -0.307976 14 1 0 2.889941 -2.884678 -0.042734 15 1 0 4.060854 -0.705034 0.429567 16 1 0 2.763811 1.430730 0.389457 17 1 0 0.420937 -2.888475 -0.538726 18 1 0 0.367525 3.658289 -0.016878 19 1 0 -4.210125 -0.754705 0.474761 20 1 0 -3.570196 0.383368 -0.773111 21 1 0 -3.559211 -1.372348 -1.107304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1193151 0.7423874 0.4918628 Leave Link 202 at Tue Nov 11 04:16:43 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1389674310 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2090 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7802 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.574 Ang**2 GePol: Cavity volume = 203.820 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 04:16:44 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70865176239 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:17:44 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:17:45 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585756723898 Leave Link 401 at Tue Nov 11 04:17:48 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13510D-09 Emax= 0.79935D-09 E= -648.291709566041 DIIS: error= 4.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291709566041 IErMin= 1 ErrMin= 4.93D-04 ErrMax= 4.93D-04 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.24D-05 MaxDP=2.78D-03 OVMax= 3.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.24D-05 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.90726D-10 Emax= 0.37460D-09 E= -648.291885083380 Delta-E= -0.000175517339 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291885083380 IErMin= 2 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.194D-01 0.981D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.194D-01 0.981D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=1.36D-03 DE=-1.76D-04 OVMax= 1.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 9.41D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12121D-09 Emax= 0.70541D-09 E= -648.291873918467 Delta-E= 0.000011164913 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291885083380 IErMin= 2 ErrMin= 1.25D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 3.43D-06 IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01 Coeff-Com: -0.392D-02 0.708D+00 0.296D+00 Coeff-En: 0.000D+00 0.791D+00 0.209D+00 Coeff: -0.138D-02 0.762D+00 0.240D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=9.18D-04 DE= 1.12D-05 OVMax= 1.16D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.90D-06 CP: 1.00D+00 9.60D-01 3.98D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14356D-09 Emax= 0.77427D-09 E= -648.291887515425 Delta-E= -0.000013596958 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291887515425 IErMin= 4 ErrMin= 2.76D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-03 0.267D+00 0.403D-01 0.693D+00 Coeff: -0.376D-03 0.267D+00 0.403D-01 0.693D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=8.13D-05 DE=-1.36D-05 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 9.69D-01 3.18D-01 6.75D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15394D-09 Emax= 0.78207D-09 E= -648.291887700326 Delta-E= -0.000000184902 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291887700326 IErMin= 5 ErrMin= 7.72D-06 ErrMax= 7.72D-06 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-04 0.163D+00 0.198D-01 0.465D+00 0.353D+00 Coeff: -0.675D-04 0.163D+00 0.198D-01 0.465D+00 0.353D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=3.23D-05 DE=-1.85D-07 OVMax= 3.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 9.69D-01 3.19D-01 7.09D-01 4.25D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11345D-09 Emax= 0.60873D-09 E= -648.291887728461 Delta-E= -0.000000028135 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291887728461 IErMin= 6 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 6.62D-10 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-04 0.689D-01 0.783D-02 0.201D+00 0.181D+00 0.541D+00 Coeff: -0.248D-04 0.689D-01 0.783D-02 0.201D+00 0.181D+00 0.541D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=7.85D-06 DE=-2.81D-08 OVMax= 1.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 9.69D-01 3.19D-01 7.12D-01 4.33D-01 CP: 6.40D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.97955D-10 Emax= 0.49963D-09 E= -648.291887728703 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291887728703 IErMin= 7 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 3.49D-10 BMatP= 6.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.192D-01 0.190D-02 0.580D-01 0.652D-01 0.418D+00 Coeff-Com: 0.438D+00 Coeff: -0.125D-04 0.192D-01 0.190D-02 0.580D-01 0.652D-01 0.418D+00 Coeff: 0.438D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.02D-08 MaxDP=4.86D-06 DE=-2.41D-10 OVMax= 6.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.69D-08 CP: 1.00D+00 9.69D-01 3.19D-01 7.13D-01 4.30D-01 CP: 7.47D-01 5.40D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.89082D-10 Emax= 0.53482D-09 E= -648.291887728936 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291887728936 IErMin= 8 ErrMin= 3.28D-07 ErrMax= 3.28D-07 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 3.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-05 0.528D-02 0.408D-03 0.169D-01 0.237D-01 0.224D+00 Coeff-Com: 0.303D+00 0.426D+00 Coeff: -0.709D-05 0.528D-02 0.408D-03 0.169D-01 0.237D-01 0.224D+00 Coeff: 0.303D+00 0.426D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=1.46D-06 DE=-2.33D-10 OVMax= 1.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 9.69D-01 3.19D-01 7.12D-01 4.35D-01 CP: 7.53D-01 5.48D-01 5.02D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14666D-09 Emax= 0.75556D-09 E= -648.291887728975 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291887728975 IErMin= 9 ErrMin= 5.06D-08 ErrMax= 5.06D-08 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 3.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-05 0.160D-02 0.918D-04 0.532D-02 0.877D-02 0.967D-01 Coeff-Com: 0.140D+00 0.244D+00 0.503D+00 Coeff: -0.329D-05 0.160D-02 0.918D-04 0.532D-02 0.877D-02 0.967D-01 Coeff: 0.140D+00 0.244D+00 0.503D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.93D-09 MaxDP=2.66D-07 DE=-3.87D-11 OVMax= 5.55D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20035D-09 Emax= 0.81332D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291887729 A.U. after 9 cycles Convg = 0.7927D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417322706015D+02 PE=-3.072298214088D+03 EE= 1.003135088327D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272853 (a.u.) = -648.291888 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277346 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.023 0.01 1.21 -0.73 8 O8 10.99 0.044 -0.30 1.75 -1.26 9 O9 10.14 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.06 0.157 -3.14 2.33 -1.53 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.28 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291887729 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 04:21:23 2003, MaxMem= 12582912 cpu: 214.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:21:45 2003, MaxMem= 12582912 cpu: 21.9 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:21:45 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:22:15 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36504370D-01-6.64338093D-02-7.17769364D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012604 -0.000008134 0.000008663 2 6 -0.000000539 0.000000765 0.000003152 3 6 -0.000003448 0.000002251 -0.000021642 4 6 0.000003787 0.000011242 0.000043933 5 6 -0.000040277 -0.000009909 -0.000023016 6 6 0.000019758 0.000001361 -0.000007755 7 6 0.000064917 -0.000039490 0.000018365 8 8 -0.000060436 0.000026426 0.000008071 9 8 -0.000007725 -0.000002308 -0.000043051 10 8 0.000009335 0.000063707 0.000030361 11 6 -0.000004858 -0.000042790 -0.000012533 12 8 0.000015812 -0.000015566 -0.000006731 13 6 -0.000005220 0.000000289 -0.000001318 14 1 0.000016111 0.000012111 0.000002030 15 1 0.000002493 0.000000768 0.000010674 16 1 0.000000300 -0.000004109 0.000006904 17 1 -0.000001877 0.000000987 0.000004741 18 1 0.000003063 -0.000010801 0.000000495 19 1 -0.000008217 0.000011772 -0.000007585 20 1 0.000004168 0.000003031 0.000004038 21 1 0.000005456 -0.000001603 -0.000017793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064917 RMS 0.000020727 Leave Link 716 at Tue Nov 11 04:22:15 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050608 RMS 0.000013871 Search for a local minimum. Step number 29 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 28 29 Eigenvalues --- 0.00016 0.00332 0.00592 0.01755 0.01981 Eigenvalues --- 0.02093 0.02111 0.02127 0.02148 0.02158 Eigenvalues --- 0.02193 0.02270 0.03694 0.04422 0.06376 Eigenvalues --- 0.07366 0.07766 0.08634 0.13579 0.15895 Eigenvalues --- 0.15947 0.16006 0.16018 0.16129 0.16248 Eigenvalues --- 0.16719 0.19659 0.21953 0.22689 0.23419 Eigenvalues --- 0.24982 0.26243 0.27259 0.29212 0.32160 Eigenvalues --- 0.33950 0.34139 0.34370 0.34919 0.34947 Eigenvalues --- 0.34974 0.35415 0.35983 0.38879 0.40117 Eigenvalues --- 0.41773 0.44010 0.44953 0.46340 0.47417 Eigenvalues --- 0.47538 0.50342 0.53262 0.58026 0.73213 Eigenvalues --- 0.92259 1.072881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.03926603D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.00630221 RMS(Int)= 0.00004864 Iteration 2 RMS(Cart)= 0.00005020 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65745 0.00000 0.00000 0.00007 0.00007 2.65752 R2 2.65190 0.00000 0.00000 0.00004 0.00004 2.65193 R3 2.07999 -0.00002 0.00000 0.00016 0.00016 2.08015 R4 2.64706 -0.00001 0.00000 0.00002 0.00002 2.64708 R5 2.07885 0.00000 0.00000 0.00004 0.00004 2.07889 R6 2.67603 0.00000 0.00000 0.00001 0.00001 2.67604 R7 2.07565 0.00000 0.00000 0.00007 0.00007 2.07572 R8 2.68385 -0.00002 0.00000 0.00008 0.00008 2.68393 R9 2.82654 -0.00002 0.00000 0.00000 0.00000 2.82654 R10 2.65144 -0.00001 0.00000 0.00013 0.00013 2.65157 R11 2.62631 0.00002 0.00000 0.00003 0.00003 2.62634 R12 2.07809 0.00000 0.00000 0.00004 0.00004 2.07813 R13 2.55675 0.00005 0.00000 -0.00028 -0.00028 2.55647 R14 2.31730 -0.00001 0.00000 0.00013 0.00013 2.31743 R15 1.86036 -0.00001 0.00000 0.00010 0.00010 1.86046 R16 2.61553 0.00000 0.00000 0.00043 0.00043 2.61596 R17 2.29381 0.00000 0.00000 -0.00001 -0.00001 2.29380 R18 2.83893 0.00000 0.00000 -0.00021 -0.00021 2.83873 R19 2.08572 -0.00001 0.00000 -0.00002 -0.00002 2.08570 R20 2.09590 0.00000 0.00000 -0.00012 -0.00012 2.09578 R21 2.09131 -0.00001 0.00000 0.00016 0.00016 2.09148 A1 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A2 2.10106 0.00001 0.00000 -0.00026 -0.00026 2.10080 A3 2.08783 -0.00001 0.00000 0.00026 0.00026 2.08810 A4 2.08999 0.00000 0.00000 0.00005 0.00005 2.09004 A5 2.10063 0.00000 0.00000 -0.00002 -0.00002 2.10061 A6 2.09255 0.00000 0.00000 -0.00003 -0.00003 2.09252 A7 2.11853 0.00000 0.00000 -0.00004 -0.00004 2.11849 A8 2.09528 0.00000 0.00000 0.00004 0.00004 2.09531 A9 2.06938 0.00000 0.00000 0.00001 0.00001 2.06938 A10 2.05746 0.00000 0.00000 0.00004 0.00004 2.05750 A11 2.10030 -0.00001 0.00000 -0.00001 -0.00001 2.10029 A12 2.12512 0.00001 0.00000 -0.00001 -0.00001 2.12511 A13 2.10960 0.00001 0.00000 -0.00002 -0.00002 2.10958 A14 2.12629 0.00000 0.00000 -0.00017 -0.00017 2.12612 A15 2.04538 -0.00001 0.00000 0.00022 0.00022 2.04559 A16 2.09648 0.00000 0.00000 -0.00003 -0.00003 2.09645 A17 2.11663 0.00000 0.00000 -0.00002 -0.00002 2.11660 A18 2.07008 0.00000 0.00000 0.00005 0.00005 2.07012 A19 1.95994 -0.00003 0.00000 0.00018 0.00018 1.96012 A20 2.19353 0.00002 0.00000 -0.00033 -0.00033 2.19319 A21 2.12972 0.00001 0.00000 0.00015 0.00015 2.12987 A22 1.86542 -0.00002 0.00000 0.00035 0.00035 1.86577 A23 2.07214 0.00002 0.00000 -0.00042 -0.00042 2.07172 A24 2.13819 0.00002 0.00000 -0.00027 -0.00027 2.13792 A25 1.92436 -0.00001 0.00000 -0.00009 -0.00009 1.92427 A26 2.22059 -0.00001 0.00000 0.00037 0.00037 2.22095 A27 1.91921 -0.00001 0.00000 0.00017 0.00017 1.91938 A28 1.88767 0.00001 0.00000 0.00066 0.00066 1.88834 A29 1.93661 0.00000 0.00000 -0.00088 -0.00088 1.93574 A30 1.90956 0.00000 0.00000 0.00073 0.00073 1.91029 A31 1.93281 0.00000 0.00000 -0.00039 -0.00039 1.93243 A32 1.87679 0.00000 0.00000 -0.00026 -0.00026 1.87653 D1 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D2 3.13997 0.00000 0.00000 0.00024 0.00024 3.14021 D3 3.13656 0.00000 0.00000 -0.00024 -0.00024 3.13632 D4 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D5 -0.00016 0.00000 0.00000 0.00007 0.00007 -0.00009 D6 3.13700 0.00000 0.00000 -0.00024 -0.00024 3.13676 D7 3.14051 0.00000 0.00000 0.00032 0.00032 3.14083 D8 -0.00552 0.00000 0.00000 0.00001 0.00001 -0.00551 D9 0.00861 0.00000 0.00000 0.00001 0.00001 0.00862 D10 -3.13354 0.00000 0.00000 0.00001 0.00001 -3.13354 D11 -3.13730 0.00000 0.00000 -0.00022 -0.00022 -3.13752 D12 0.00374 0.00000 0.00000 -0.00022 -0.00022 0.00351 D13 -0.00497 0.00000 0.00000 -0.00010 -0.00010 -0.00507 D14 -3.12016 -0.00001 0.00000 -0.00130 -0.00130 -3.12146 D15 3.13717 0.00000 0.00000 -0.00010 -0.00010 3.13707 D16 0.02198 -0.00001 0.00000 -0.00130 -0.00130 0.02068 D17 -0.00125 0.00000 0.00000 0.00018 0.00018 -0.00107 D18 -3.07443 0.00001 0.00000 -0.00026 -0.00026 -3.07469 D19 3.11354 0.00001 0.00000 0.00140 0.00140 3.11494 D20 0.04036 0.00002 0.00000 0.00096 0.00096 0.04132 D21 0.09041 0.00003 0.00000 0.00389 0.00389 0.09430 D22 -3.05214 0.00004 0.00000 0.00335 0.00335 -3.04880 D23 -3.02373 0.00002 0.00000 0.00264 0.00264 -3.02109 D24 0.11690 0.00003 0.00000 0.00210 0.00210 0.11900 D25 0.00379 0.00000 0.00000 -0.00017 -0.00017 0.00361 D26 -3.13349 0.00000 0.00000 0.00013 0.00013 -3.13336 D27 3.08004 -0.00001 0.00000 0.00024 0.00024 3.08028 D28 -0.05724 -0.00001 0.00000 0.00054 0.00054 -0.05669 D29 -1.35143 -0.00005 0.00000 -0.00300 -0.00300 -1.35443 D30 1.85618 -0.00004 0.00000 -0.00342 -0.00342 1.85275 D31 -3.12744 0.00000 0.00000 0.00087 0.00087 -3.12657 D32 0.01507 0.00000 0.00000 0.00139 0.00139 0.01646 D33 -0.13384 -0.00001 0.00000 0.00083 0.00083 -0.13301 D34 3.01698 -0.00001 0.00000 0.00121 0.00121 3.01819 D35 2.89731 0.00001 0.00000 0.01911 0.01911 2.91642 D36 -1.30161 0.00001 0.00000 0.02050 0.02050 -1.28112 D37 0.75294 0.00001 0.00000 0.02008 0.02008 0.77302 D38 -0.23451 0.00001 0.00000 0.01952 0.01952 -0.21499 D39 1.84975 0.00001 0.00000 0.02090 0.02090 1.87065 D40 -2.37888 0.00001 0.00000 0.02049 0.02049 -2.35840 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.030284 0.001800 NO RMS Displacement 0.006303 0.001200 NO Predicted change in Energy=-1.443726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:22:16 2003, MaxMem= 12582912 cpu: 0.4 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940175 -2.318223 0.103023 2 6 0 -2.796558 -1.258058 -0.243872 3 6 0 -2.303504 0.052750 -0.272955 4 6 0 -0.950207 0.338453 0.030843 5 6 0 -0.102762 -0.748311 0.374286 6 6 0 -0.595400 -2.061612 0.411406 7 6 0 -0.454632 1.749649 0.017705 8 8 0 -1.450475 2.641689 -0.188950 9 8 0 0.710235 2.099795 0.173825 10 8 0 1.217375 -0.553712 0.762754 11 6 0 2.165190 -0.291049 -0.211391 12 8 0 1.916609 -0.356983 -1.397661 13 6 0 3.481536 0.055629 0.423919 14 1 0 -2.318148 -3.351603 0.133916 15 1 0 -3.851450 -1.452576 -0.487976 16 1 0 -2.969903 0.885420 -0.535847 17 1 0 0.091531 -2.874024 0.689707 18 1 0 -1.037278 3.535264 -0.196545 19 1 0 4.282800 0.037314 -0.334898 20 1 0 3.401494 1.075603 0.851952 21 1 0 3.713570 -0.637229 1.255200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406299 0.000000 3 C 2.427938 1.400773 0.000000 4 C 2.836049 2.456283 1.416098 0.000000 5 C 2.431932 2.810426 2.429792 1.420272 0.000000 6 C 1.403342 2.433142 2.802944 2.455815 1.403149 7 C 4.331478 3.820908 2.526317 1.495741 2.547699 8 O 4.992572 4.125891 2.727145 2.367165 3.691296 9 O 5.152531 4.873114 3.670508 2.424838 2.968646 10 O 3.676801 4.197744 3.719823 2.455619 1.389798 11 C 4.589369 5.055205 4.482323 3.187577 2.386569 12 O 4.579662 4.935292 4.386594 3.277635 2.714921 13 C 5.927318 6.448734 5.826863 4.458121 3.673687 14 H 1.100769 2.180489 3.428612 3.936801 3.426783 15 H 2.179816 1.100101 2.169879 3.448792 3.910517 16 H 3.425175 2.170206 1.098425 2.167828 3.423144 17 H 2.186537 3.438600 3.902425 3.440833 2.157752 18 H 5.930284 5.106196 3.706355 3.206070 4.421333 19 H 6.668264 7.197470 6.586614 5.254409 4.511463 20 H 6.372784 6.712871 5.904121 4.489422 3.979275 21 H 6.009833 6.709278 6.246321 4.919535 3.918258 6 7 8 9 10 6 C 0.000000 7 C 3.834126 0.000000 8 O 4.817947 1.352828 0.000000 9 O 4.367887 1.226332 2.256972 0.000000 10 O 2.383980 2.942138 4.270099 2.764983 0.000000 11 C 3.338207 3.328723 4.655586 2.825141 1.384306 12 O 3.533932 3.473319 4.668005 3.156053 2.279260 13 C 4.593939 4.304431 5.602503 3.452719 2.369078 14 H 2.170009 5.432216 6.064375 6.236220 4.552313 15 H 3.432444 4.695565 4.755744 5.819475 5.297666 16 H 3.901351 2.716597 2.348080 3.939766 4.614191 17 H 1.099700 4.704065 5.794213 5.038631 2.580060 18 H 5.647112 1.890450 0.984513 2.291625 4.766911 19 H 5.362769 5.049721 6.298771 4.156423 3.309227 20 H 5.100133 4.002501 5.203624 2.958327 2.726352 21 H 4.616068 4.960090 6.285239 4.204842 2.545677 11 12 13 14 15 11 C 0.000000 12 O 1.213827 0.000000 13 C 1.502189 2.436678 0.000000 14 H 5.439352 5.408017 6.732731 0.000000 15 H 6.133971 5.941242 7.541811 2.518744 0.000000 16 H 5.278118 5.115104 6.575010 4.338863 2.499128 17 H 3.432754 3.744798 4.488390 2.518638 4.353683 18 H 4.989658 5.031671 5.736943 7.012757 5.734373 19 H 2.146474 2.623699 1.103704 7.434854 8.270987 20 H 2.127647 3.052530 1.109038 7.268426 7.796941 21 H 2.160605 3.216408 1.106762 6.708705 7.805958 16 17 18 19 20 16 H 0.000000 17 H 5.000778 0.000000 18 H 3.297246 6.568000 0.000000 19 H 7.304886 5.205040 6.368519 0.000000 20 H 6.523561 5.155747 5.181889 1.806477 0.000000 21 H 7.084852 4.294438 6.487513 1.818638 1.787119 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325309 -1.940764 -0.051277 2 6 0 2.981180 -0.725093 0.212642 3 6 0 2.257289 0.473963 0.192339 4 6 0 0.867649 0.491848 -0.079531 5 6 0 0.225515 -0.748124 -0.338967 6 6 0 0.949261 -1.950149 -0.326546 7 6 0 0.122513 1.788119 -0.120719 8 8 0 0.942858 2.856236 0.006968 9 8 0 -1.090186 1.911708 -0.254799 10 8 0 -1.116890 -0.818378 -0.691885 11 6 0 -2.073066 -0.678341 0.299287 12 8 0 -1.788155 -0.631894 1.478289 13 6 0 -3.445529 -0.612339 -0.307804 14 1 0 2.885257 -2.888435 -0.042859 15 1 0 4.059416 -0.710954 0.430425 16 1 0 2.766079 1.427108 0.390288 17 1 0 0.416211 -2.887991 -0.540203 18 1 0 0.373331 3.658954 -0.016474 19 1 0 -4.211405 -0.733550 0.477630 20 1 0 -3.563924 0.379774 -0.789114 21 1 0 -3.566700 -1.381001 -1.094822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1188079 0.7424925 0.4917977 Leave Link 202 at Tue Nov 11 04:22:16 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1047067515 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2104 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7860 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.506 Ang**2 GePol: Cavity volume = 203.918 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 421 Leave Link 301 at Tue Nov 11 04:22:18 2003, MaxMem= 12582912 cpu: 1.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70919998802 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:23:18 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:23:18 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585409783423 Leave Link 401 at Tue Nov 11 04:23:22 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21318D-09 Emax= 0.81164D-09 E= -648.291772948021 DIIS: error= 5.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291772948021 IErMin= 1 ErrMin= 5.06D-04 ErrMax= 5.06D-04 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 4.92D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.09D-05 MaxDP=2.83D-03 OVMax= 3.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.09D-05 CP: 1.00D+00 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11256D-09 Emax= 0.56341D-09 E= -648.291856042165 Delta-E= -0.000083094144 Rises=F Damp=F DIIS: error= 7.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291856042165 IErMin= 2 ErrMin= 7.65D-05 ErrMax= 7.65D-05 EMaxC= 1.00D-01 BMatC= 9.79D-07 BMatP= 4.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01 0.984D+00 Coeff: 0.160D-01 0.984D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=8.23D-04 DE=-8.31D-05 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 9.61D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12134D-09 Emax= 0.68465D-09 E= -648.291851871037 Delta-E= 0.000004171129 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291856042165 IErMin= 2 ErrMin= 7.65D-05 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 6.26D-06 BMatP= 9.79D-07 IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 Coeff-Com: -0.419D-02 0.728D+00 0.276D+00 Coeff-En: 0.000D+00 0.809D+00 0.191D+00 Coeff: -0.170D-02 0.776D+00 0.226D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.08D-06 MaxDP=5.28D-04 DE= 4.17D-06 OVMax= 6.91D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 9.77D-01 3.93D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.75564D-10 Emax= 0.42956D-09 E= -648.291856715946 Delta-E= -0.000004844909 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291856715946 IErMin= 4 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 9.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.256D+00-0.399D-02 0.749D+00 Coeff: -0.105D-02 0.256D+00-0.399D-02 0.749D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=8.40D-05 DE=-4.84D-06 OVMax= 8.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.69D-07 CP: 1.00D+00 9.83D-01 2.92D-01 7.54D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10997D-09 Emax= 0.66841D-09 E= -648.291856809593 Delta-E= -0.000000093647 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291856809593 IErMin= 5 ErrMin= 3.85D-06 ErrMax= 3.85D-06 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-03 0.146D+00-0.817D-02 0.469D+00 0.394D+00 Coeff: -0.572D-03 0.146D+00-0.817D-02 0.469D+00 0.394D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=1.33D-05 DE=-9.36D-08 OVMax= 1.89D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 9.83D-01 2.93D-01 7.78D-01 3.86D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.87615D-10 Emax= 0.46780D-09 E= -648.291856813306 Delta-E= -0.000000003713 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291856813306 IErMin= 6 ErrMin= 7.24D-07 ErrMax= 7.24D-07 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 4.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.260D-01-0.335D-02 0.951D-01 0.196D+00 0.686D+00 Coeff: -0.112D-03 0.260D-01-0.335D-02 0.951D-01 0.196D+00 0.686D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.73D-08 MaxDP=5.21D-06 DE=-3.71D-09 OVMax= 7.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.24D-08 CP: 1.00D+00 9.83D-01 2.93D-01 7.77D-01 4.62D-01 CP: 6.36D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10189D-09 Emax= 0.57585D-09 E= -648.291856813408 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 8.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291856813408 IErMin= 6 ErrMin= 7.24D-07 ErrMax= 8.82D-07 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-04 0.446D-02-0.164D-02 0.227D-01 0.108D+00 0.533D+00 Coeff-Com: 0.333D+00 Coeff: -0.317D-04 0.446D-02-0.164D-02 0.227D-01 0.108D+00 0.533D+00 Coeff: 0.333D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=3.09D-06 DE=-1.02D-10 OVMax= 3.98D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 9.83D-01 2.93D-01 7.78D-01 4.70D-01 CP: 7.44D-01 3.48D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19721D-09 Emax= 0.97687D-09 E= -648.291856813567 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291856813567 IErMin= 8 ErrMin= 6.21D-08 ErrMax= 6.21D-08 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04 0.114D-02-0.746D-03 0.792D-02 0.520D-01 0.274D+00 Coeff-Com: 0.191D+00 0.475D+00 Coeff: -0.123D-04 0.114D-02-0.746D-03 0.792D-02 0.520D-01 0.274D+00 Coeff: 0.191D+00 0.475D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=3.71D-07 DE=-1.59D-10 OVMax= 6.57D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 6.17D-09 CP: 1.00D+00 9.83D-01 2.93D-01 7.78D-01 4.69D-01 CP: 7.49D-01 3.73D-01 5.09D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18764D-09 Emax= 0.69919D-09 E= -648.291856813460 Delta-E= 0.000000000107 Rises=F Damp=F DIIS: error= 3.72D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -648.291856813567 IErMin= 9 ErrMin= 3.72D-08 ErrMax= 3.72D-08 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-05 0.153D-03-0.252D-03 0.207D-02 0.189D-01 0.105D+00 Coeff-Com: 0.757D-01 0.304D+00 0.494D+00 Coeff: -0.369D-05 0.153D-03-0.252D-03 0.207D-02 0.189D-01 0.105D+00 Coeff: 0.757D-01 0.304D+00 0.494D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.87D-09 MaxDP=1.57D-07 DE= 1.07D-10 OVMax= 3.12D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16693D-09 Emax= 0.85867D-09 Error on total polarization charges = 0.01976 SCF Done: E(RB-VWN5+P8) = -648.291856813 A.U. after 9 cycles Convg = 0.3873D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417312973830D+02 PE=-3.072229585459D+03 EE= 1.003101724511D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272846 (a.u.) = -648.291857 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277307 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.78 0.000 -0.01 0.59 -0.26 6 C6 9.69 0.003 -0.12 1.60 -0.88 7 C7 6.52 -0.022 0.01 1.21 -0.73 8 O8 10.99 0.045 -0.30 1.75 -1.26 9 O9 9.65 0.107 -1.42 1.98 -1.15 10 O10 5.46 0.046 -0.39 1.03 -0.56 11 C11 2.98 -0.009 -0.01 0.77 -0.27 12 O12 13.94 0.155 -3.10 2.33 -1.53 13 C13 14.74 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.29 1.19 -0.92 19 H19 5.25 -0.032 -0.12 0.93 -0.74 20 H20 4.19 -0.030 -0.08 0.93 -0.56 21 H21 5.34 -0.035 -0.25 0.93 -0.76 Added spheres: 45.98 0.045 -1.92 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291856813 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 04:26:55 2003, MaxMem= 12582912 cpu: 212.6 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:27:17 2003, MaxMem= 12582912 cpu: 21.9 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:27:18 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:27:47 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.33927398D-01-6.67862406D-02-7.19004844D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062261 -0.000023718 0.000013722 2 6 -0.000003593 -0.000002976 0.000023157 3 6 -0.000007426 0.000003463 0.000000603 4 6 -0.000000927 -0.000020610 -0.000034093 5 6 -0.000034222 -0.000032285 -0.000052124 6 6 0.000008519 0.000033255 0.000022989 7 6 0.000282392 -0.000070565 0.000197400 8 8 -0.000142476 0.000119933 -0.000090964 9 8 -0.000099226 -0.000002156 -0.000070037 10 8 0.000078555 0.000057589 -0.000053644 11 6 -0.000173019 -0.000023509 -0.000003755 12 8 0.000050036 -0.000031294 0.000010131 13 6 0.000011960 0.000096517 0.000009976 14 1 0.000067084 0.000058252 -0.000004625 15 1 0.000016189 -0.000001416 0.000004559 16 1 0.000014432 -0.000021221 0.000005138 17 1 -0.000005884 0.000012818 -0.000005715 18 1 0.000001958 -0.000072743 0.000025751 19 1 -0.000030898 -0.000031683 -0.000009257 20 1 0.000020641 -0.000039016 0.000009156 21 1 0.000008165 -0.000008635 0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282392 RMS 0.000065488 Leave Link 716 at Tue Nov 11 04:27:47 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143298 RMS 0.000036382 Search for a local minimum. Step number 30 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 28 30 29 Trust test=-2.14D+01 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99020. Iteration 1 RMS(Cart)= 0.00624112 RMS(Int)= 0.00004770 Iteration 2 RMS(Cart)= 0.00004922 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65752 -0.00002 -0.00007 0.00000 -0.00007 2.65745 R2 2.65193 -0.00003 -0.00004 0.00000 -0.00004 2.65190 R3 2.08015 -0.00008 -0.00016 0.00000 -0.00016 2.08000 R4 2.64708 -0.00001 -0.00002 0.00000 -0.00002 2.64706 R5 2.07889 -0.00002 -0.00004 0.00000 -0.00004 2.07885 R6 2.67604 0.00000 -0.00001 0.00000 -0.00001 2.67603 R7 2.07572 -0.00003 -0.00007 0.00000 -0.00007 2.07565 R8 2.68393 -0.00007 -0.00008 0.00000 -0.00008 2.68385 R9 2.82654 -0.00001 0.00000 0.00000 0.00000 2.82654 R10 2.65157 -0.00007 -0.00013 0.00000 -0.00013 2.65144 R11 2.62634 -0.00003 -0.00003 0.00000 -0.00003 2.62631 R12 2.07813 -0.00002 -0.00004 0.00000 -0.00004 2.07809 R13 2.55647 0.00014 0.00028 0.00000 0.00028 2.55675 R14 2.31743 -0.00010 -0.00013 0.00000 -0.00013 2.31730 R15 1.86046 -0.00006 -0.00010 0.00000 -0.00010 1.86036 R16 2.61596 -0.00012 -0.00043 0.00000 -0.00043 2.61553 R17 2.29380 -0.00002 0.00001 0.00000 0.00001 2.29381 R18 2.83873 0.00002 0.00021 0.00000 0.00021 2.83893 R19 2.08570 -0.00002 0.00002 0.00000 0.00002 2.08572 R20 2.09578 -0.00003 0.00012 0.00000 0.00012 2.09590 R21 2.09148 0.00001 -0.00016 0.00000 -0.00016 2.09132 A1 2.09428 0.00000 0.00000 0.00000 0.00000 2.09429 A2 2.10080 0.00004 0.00026 0.00000 0.00026 2.10106 A3 2.08810 -0.00004 -0.00026 0.00000 -0.00026 2.08784 A4 2.09004 -0.00002 -0.00005 0.00000 -0.00005 2.08999 A5 2.10061 0.00001 0.00002 0.00000 0.00002 2.10063 A6 2.09252 0.00001 0.00003 0.00000 0.00003 2.09255 A7 2.11849 0.00000 0.00004 0.00000 0.00004 2.11853 A8 2.09531 0.00000 -0.00004 0.00000 -0.00004 2.09528 A9 2.06938 0.00000 -0.00001 0.00000 -0.00001 2.06938 A10 2.05750 0.00000 -0.00004 0.00000 -0.00004 2.05746 A11 2.10029 0.00002 0.00001 0.00000 0.00001 2.10030 A12 2.12511 -0.00001 0.00001 0.00000 0.00001 2.12512 A13 2.10958 0.00002 0.00002 0.00000 0.00002 2.10960 A14 2.12612 -0.00002 0.00017 0.00000 0.00017 2.12629 A15 2.04559 0.00001 -0.00021 0.00000 -0.00021 2.04538 A16 2.09645 0.00000 0.00003 0.00000 0.00003 2.09648 A17 2.11660 0.00000 0.00002 0.00000 0.00002 2.11663 A18 2.07012 0.00000 -0.00005 0.00000 -0.00005 2.07008 A19 1.96012 -0.00008 -0.00018 0.00000 -0.00018 1.95994 A20 2.19319 0.00008 0.00033 0.00000 0.00033 2.19352 A21 2.12987 0.00000 -0.00015 0.00000 -0.00015 2.12972 A22 1.86577 -0.00007 -0.00034 0.00000 -0.00034 1.86543 A23 2.07172 -0.00001 0.00042 0.00000 0.00042 2.07214 A24 2.13792 0.00007 0.00027 0.00000 0.00027 2.13819 A25 1.92427 -0.00004 0.00009 0.00000 0.00009 1.92436 A26 2.22095 -0.00002 -0.00036 0.00000 -0.00036 2.22059 A27 1.91938 -0.00005 -0.00017 0.00000 -0.00017 1.91921 A28 1.88834 0.00005 -0.00066 0.00000 -0.00066 1.88768 A29 1.93574 0.00000 0.00087 0.00000 0.00087 1.93661 A30 1.91029 0.00002 -0.00072 0.00000 -0.00072 1.90957 A31 1.93243 0.00000 0.00038 0.00000 0.00038 1.93281 A32 1.87653 -0.00002 0.00026 0.00000 0.00026 1.87679 D1 -0.00595 0.00000 -0.00001 0.00000 -0.00001 -0.00596 D2 3.14021 0.00000 -0.00023 0.00000 -0.00023 3.13998 D3 3.13632 0.00001 0.00024 0.00000 0.00024 3.13656 D4 -0.00070 0.00001 0.00001 0.00000 0.00001 -0.00069 D5 -0.00009 -0.00001 -0.00007 0.00000 -0.00007 -0.00016 D6 3.13676 0.00000 0.00023 0.00000 0.00023 3.13699 D7 3.14083 -0.00002 -0.00031 0.00000 -0.00031 3.14052 D8 -0.00551 -0.00001 -0.00001 0.00000 -0.00001 -0.00552 D9 0.00862 0.00000 -0.00001 0.00000 -0.00001 0.00861 D10 -3.13354 0.00000 -0.00001 0.00000 -0.00001 -3.13354 D11 -3.13752 0.00001 0.00022 0.00000 0.00022 -3.13730 D12 0.00351 0.00001 0.00022 0.00000 0.00022 0.00373 D13 -0.00507 0.00000 0.00010 0.00000 0.00010 -0.00497 D14 -3.12146 0.00002 0.00129 0.00000 0.00129 -3.12017 D15 3.13707 0.00000 0.00010 0.00000 0.00010 3.13717 D16 0.02068 0.00002 0.00129 0.00000 0.00129 0.02197 D17 -0.00107 -0.00001 -0.00018 0.00000 -0.00018 -0.00125 D18 -3.07469 0.00000 0.00026 0.00000 0.00026 -3.07444 D19 3.11494 -0.00002 -0.00139 0.00000 -0.00139 3.11355 D20 0.04132 -0.00001 -0.00095 0.00000 -0.00095 0.04037 D21 0.09430 -0.00003 -0.00385 0.00000 -0.00385 0.09045 D22 -3.04880 0.00002 -0.00332 0.00000 -0.00332 -3.05211 D23 -3.02109 -0.00002 -0.00261 0.00000 -0.00261 -3.02371 D24 0.11900 0.00003 -0.00208 0.00000 -0.00208 0.11692 D25 0.00361 0.00001 0.00017 0.00000 0.00017 0.00378 D26 -3.13336 0.00000 -0.00013 0.00000 -0.00013 -3.13349 D27 3.08028 0.00000 -0.00024 0.00000 -0.00024 3.08004 D28 -0.05669 -0.00001 -0.00054 0.00000 -0.00054 -0.05723 D29 -1.35443 -0.00005 0.00297 0.00000 0.00297 -1.35146 D30 1.85275 -0.00004 0.00339 0.00000 0.00339 1.85614 D31 -3.12657 0.00001 -0.00086 0.00000 -0.00086 -3.12743 D32 0.01646 -0.00004 -0.00137 0.00000 -0.00137 0.01508 D33 -0.13301 -0.00003 -0.00082 0.00000 -0.00082 -0.13383 D34 3.01819 0.00000 -0.00120 0.00000 -0.00120 3.01699 D35 2.91642 -0.00004 -0.01893 0.00000 -0.01893 2.89749 D36 -1.28112 -0.00001 -0.02029 0.00000 -0.02029 -1.30141 D37 0.77302 0.00000 -0.01988 0.00000 -0.01988 0.75313 D38 -0.21499 0.00000 -0.01933 0.00000 -0.01933 -0.23432 D39 1.87065 0.00002 -0.02070 0.00000 -0.02070 1.84996 D40 -2.35840 0.00003 -0.02029 0.00000 -0.02029 -2.37868 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.029987 0.001800 NO RMS Displacement 0.006241 0.001200 NO Predicted change in Energy=-3.185437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:27:48 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940781 -2.318771 0.102222 2 6 0 -2.796939 -1.258120 -0.243593 3 6 0 -2.303338 0.052479 -0.272266 4 6 0 -0.949753 0.337488 0.030882 5 6 0 -0.102575 -0.749814 0.373116 6 6 0 -0.595738 -2.062852 0.409922 7 6 0 -0.454015 1.748642 0.019806 8 8 0 -1.449466 2.640787 -0.189225 9 8 0 0.710351 2.098940 0.178762 10 8 0 1.217802 -0.556219 0.761220 11 6 0 2.164995 -0.289703 -0.212160 12 8 0 1.916487 -0.352006 -1.398648 13 6 0 3.481216 0.056640 0.423848 14 1 0 -2.318795 -3.352061 0.132658 15 1 0 -3.851984 -1.452103 -0.487373 16 1 0 -2.969536 0.885525 -0.534315 17 1 0 0.091099 -2.875673 0.687170 18 1 0 -1.036162 3.534274 -0.194413 19 1 0 4.285286 0.022378 -0.331456 20 1 0 3.406265 1.083554 0.836084 21 1 0 3.705428 -0.625200 1.266200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406263 0.000000 3 C 2.427862 1.400761 0.000000 4 C 2.836007 2.456297 1.416094 0.000000 5 C 2.431874 2.810392 2.429722 1.420232 0.000000 6 C 1.403323 2.433097 2.802839 2.455734 1.403080 7 C 4.331410 3.820901 2.526315 1.495738 2.547669 8 O 4.992349 4.125544 2.726780 2.367139 3.691411 9 O 5.152720 4.873327 3.670661 2.424980 2.968841 10 O 3.676617 4.197673 3.719816 2.455687 1.389783 11 C 4.590571 5.055651 4.481819 3.186549 2.386655 12 O 4.582498 4.936758 4.386259 3.276323 2.715512 13 C 5.928243 6.448976 5.826290 4.457217 3.673758 14 H 1.100686 2.180545 3.428570 3.936675 3.426535 15 H 2.179778 1.100081 2.169872 3.448793 3.910463 16 H 3.425059 2.170143 1.098387 2.167791 3.423044 17 H 2.186513 3.438541 3.902297 3.440711 2.157642 18 H 5.929963 5.105858 3.706034 3.205879 4.421208 19 H 6.665806 7.197591 6.588959 5.257016 4.510657 20 H 6.380068 6.717803 5.906871 4.492200 3.985917 21 H 6.008552 6.705284 6.239503 4.911567 3.913312 6 7 8 9 10 6 C 0.000000 7 C 3.834027 0.000000 8 O 4.817889 1.352975 0.000000 9 O 4.368045 1.226265 2.256950 0.000000 10 O 2.383753 2.942286 4.270657 2.765254 0.000000 11 C 3.339564 3.326841 4.653239 2.823902 1.384079 12 O 3.536833 3.470449 4.663599 3.154381 2.279231 13 C 4.594996 4.302576 5.600473 3.450905 2.369063 14 H 2.169761 5.432063 6.064121 6.236286 4.551850 15 H 3.432389 4.695550 4.755285 5.819669 5.297577 16 H 3.901209 2.716591 2.347477 3.939851 4.614199 17 H 1.099677 4.703915 5.794199 5.038723 2.579692 18 H 5.646858 1.890309 0.984462 2.291234 4.767150 19 H 5.359312 5.056120 6.305845 4.165644 3.307292 20 H 5.108572 4.001302 5.201381 2.954832 2.735659 21 H 4.615201 4.948696 6.273585 4.192129 2.539301 11 12 13 14 15 11 C 0.000000 12 O 1.213833 0.000000 13 C 1.502297 2.436567 0.000000 14 H 5.440708 5.411362 6.733807 0.000000 15 H 6.134407 5.942718 7.542046 2.518917 0.000000 16 H 5.277154 5.113881 6.573989 4.338830 2.499084 17 H 3.434688 3.748543 4.490066 2.518337 4.353620 18 H 4.987035 5.027076 5.734360 7.012398 5.733989 19 H 2.146453 2.624933 1.103716 7.430756 8.271250 20 H 2.127299 3.045373 1.109102 7.276387 7.801492 21 H 2.161259 3.221235 1.106676 6.709095 7.802132 16 17 18 19 20 16 H 0.000000 17 H 5.000612 0.000000 18 H 3.296868 6.567749 0.000000 19 H 7.308805 5.198799 6.377304 0.000000 20 H 6.524420 5.166041 5.177172 1.806079 0.000000 21 H 7.076673 4.296892 6.474357 1.818817 1.787271 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328657 -1.937905 -0.051203 2 6 0 2.982581 -0.721101 0.212139 3 6 0 2.256592 0.476674 0.191963 4 6 0 0.866790 0.492136 -0.079208 5 6 0 0.226690 -0.748987 -0.337948 6 6 0 0.952504 -1.949687 -0.325753 7 6 0 0.119737 1.787251 -0.121898 8 8 0 0.938318 2.856563 0.008624 9 8 0 -1.092729 1.909374 -0.258783 10 8 0 -1.115661 -0.821879 -0.690476 11 6 0 -2.072141 -0.679677 0.299776 12 8 0 -1.788029 -0.629791 1.478836 13 6 0 -3.444522 -0.615580 -0.307974 14 1 0 2.889895 -2.884715 -0.042735 15 1 0 4.060840 -0.705092 0.429575 16 1 0 2.763833 1.430694 0.389465 17 1 0 0.420890 -2.888470 -0.538740 18 1 0 0.367582 3.658296 -0.016874 19 1 0 -4.210139 -0.754499 0.474791 20 1 0 -3.570134 0.383334 -0.773269 21 1 0 -3.559284 -1.372434 -1.107183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1193101 0.7423884 0.4918621 Leave Link 202 at Tue Nov 11 04:27:48 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1386322646 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2091 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7805 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.575 Ang**2 GePol: Cavity volume = 203.821 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 453 Leave Link 301 at Tue Nov 11 04:27:50 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70865723621 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:28:50 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:28:50 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585753677339 Leave Link 401 at Tue Nov 11 04:28:54 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15933D-09 Emax= 0.87939D-09 E= -648.291805521515 DIIS: error= 4.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291805521515 IErMin= 1 ErrMin= 4.99D-04 ErrMax= 4.99D-04 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 4.83D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=2.80D-03 OVMax= 3.21D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.03D-05 CP: 1.00D+00 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10740D-09 Emax= 0.60414D-09 E= -648.291886996477 Delta-E= -0.000081474962 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291886996477 IErMin= 2 ErrMin= 7.50D-05 ErrMax= 7.50D-05 EMaxC= 1.00D-01 BMatC= 9.60D-07 BMatP= 4.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01 0.984D+00 Coeff: 0.160D-01 0.984D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=8.14D-04 DE=-8.15D-05 OVMax= 1.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 9.61D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17398D-09 Emax= 0.93707D-09 E= -648.291882901966 Delta-E= 0.000004094510 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291886996477 IErMin= 2 ErrMin= 7.50D-05 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 6.14D-06 BMatP= 9.60D-07 IDIUse=3 WtCom= 4.07D-01 WtEn= 5.93D-01 Coeff-Com: -0.420D-02 0.728D+00 0.276D+00 Coeff-En: 0.000D+00 0.809D+00 0.191D+00 Coeff: -0.171D-02 0.776D+00 0.226D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.99D-06 MaxDP=5.23D-04 DE= 4.09D-06 OVMax= 6.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 9.77D-01 3.92D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10817D-09 Emax= 0.63118D-09 E= -648.291887657211 Delta-E= -0.000004755244 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291887657211 IErMin= 4 ErrMin= 2.66D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 9.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.255D+00-0.391D-02 0.750D+00 Coeff: -0.104D-02 0.255D+00-0.391D-02 0.750D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=8.22D-05 DE=-4.76D-06 OVMax= 8.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 9.83D-01 2.92D-01 7.53D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10377D-09 Emax= 0.53061D-09 E= -648.291887748370 Delta-E= -0.000000091159 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291887748370 IErMin= 5 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 4.65D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-03 0.146D+00-0.799D-02 0.468D+00 0.395D+00 Coeff: -0.570D-03 0.146D+00-0.799D-02 0.468D+00 0.395D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=1.23D-05 DE=-9.12D-08 OVMax= 1.90D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 9.83D-01 2.93D-01 7.78D-01 3.84D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15029D-09 Emax= 0.87565D-09 E= -648.291887752004 Delta-E= -0.000000003634 Rises=F Damp=F DIIS: error= 7.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291887752004 IErMin= 6 ErrMin= 7.12D-07 ErrMax= 7.12D-07 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 4.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.260D-01-0.335D-02 0.952D-01 0.200D+00 0.682D+00 Coeff: -0.112D-03 0.260D-01-0.335D-02 0.952D-01 0.200D+00 0.682D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.68D-08 MaxDP=5.09D-06 DE=-3.63D-09 OVMax= 7.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.19D-08 CP: 1.00D+00 9.83D-01 2.92D-01 7.77D-01 4.60D-01 CP: 6.33D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.85485D-10 Emax= 0.55478D-09 E= -648.291887752040 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 8.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291887752040 IErMin= 6 ErrMin= 7.12D-07 ErrMax= 8.81D-07 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 2.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-04 0.447D-02-0.165D-02 0.228D-01 0.111D+00 0.527D+00 Coeff-Com: 0.336D+00 Coeff: -0.318D-04 0.447D-02-0.165D-02 0.228D-01 0.111D+00 0.527D+00 Coeff: 0.336D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=3.07D-06 DE=-3.64D-11 OVMax= 3.92D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 9.83D-01 2.92D-01 7.78D-01 4.70D-01 CP: 7.40D-01 3.58D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13855D-09 Emax= 0.92740D-09 E= -648.291887752138 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 6.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291887752138 IErMin= 8 ErrMin= 6.52D-08 ErrMax= 6.52D-08 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04 0.119D-02-0.765D-03 0.816D-02 0.544D-01 0.276D+00 Coeff-Com: 0.197D+00 0.464D+00 Coeff: -0.126D-04 0.119D-02-0.765D-03 0.816D-02 0.544D-01 0.276D+00 Coeff: 0.197D+00 0.464D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=3.60D-07 DE=-9.74D-11 OVMax= 6.62D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 6.13D-09 CP: 1.00D+00 9.83D-01 2.92D-01 7.78D-01 4.69D-01 CP: 7.44D-01 3.79D-01 4.92D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19138D-09 Emax= 0.80925D-09 E= -648.291887752254 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291887752254 IErMin= 9 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 3.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-05 0.165D-03-0.258D-03 0.214D-02 0.196D-01 0.106D+00 Coeff-Com: 0.780D-01 0.293D+00 0.502D+00 Coeff: -0.376D-05 0.165D-03-0.258D-03 0.214D-02 0.196D-01 0.106D+00 Coeff: 0.780D-01 0.293D+00 0.502D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.80D-09 MaxDP=1.43D-07 DE=-1.16D-10 OVMax= 3.11D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15621D-09 Emax= 0.72406D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291887752 A.U. after 9 cycles Convg = 0.3798D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417322616296D+02 PE=-3.072297544560D+03 EE= 1.003134762914D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272853 (a.u.) = -648.291888 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277346 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.023 0.01 1.21 -0.73 8 O8 10.99 0.044 -0.30 1.75 -1.26 9 O9 10.14 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.06 0.157 -3.14 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.28 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291887752 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 04:32:25 2003, MaxMem= 12582912 cpu: 211.0 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:32:48 2003, MaxMem= 12582912 cpu: 21.9 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:32:48 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:33:17 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36496831D-01-6.64468127D-02-7.17777856D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013035 -0.000008182 0.000008686 2 6 -0.000000542 0.000000709 0.000003359 3 6 -0.000003606 0.000002194 -0.000021455 4 6 0.000003753 0.000011071 0.000043256 5 6 -0.000040260 -0.000010296 -0.000023318 6 6 0.000019575 0.000001612 -0.000007479 7 6 0.000066484 -0.000039804 0.000019853 8 8 -0.000061067 0.000027112 0.000007403 9 8 -0.000008382 -0.000002263 -0.000043477 10 8 0.000010085 0.000063673 0.000029767 11 6 -0.000006392 -0.000042559 -0.000012461 12 8 0.000016033 -0.000015555 -0.000006783 13 6 -0.000004907 0.000000803 -0.000001302 14 1 0.000016564 0.000012558 0.000001981 15 1 0.000002687 0.000000770 0.000010627 16 1 0.000000438 -0.000004263 0.000006883 17 1 -0.000001911 0.000001112 0.000004647 18 1 0.000003083 -0.000011279 0.000000635 19 1 -0.000008399 0.000011282 -0.000007420 20 1 0.000004310 0.000002926 0.000004245 21 1 0.000005489 -0.000001620 -0.000017648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066484 RMS 0.000020876 Leave Link 716 at Tue Nov 11 04:33:18 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050461 RMS 0.000013939 Search for a local minimum. Step number 31 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 31 Eigenvalues --- 0.00012 0.00122 0.00602 0.01734 0.02032 Eigenvalues --- 0.02094 0.02126 0.02132 0.02146 0.02166 Eigenvalues --- 0.02204 0.02476 0.03752 0.06083 0.06982 Eigenvalues --- 0.07666 0.08551 0.10701 0.13176 0.15799 Eigenvalues --- 0.15950 0.15964 0.16021 0.16071 0.16394 Eigenvalues --- 0.16920 0.19296 0.21996 0.22870 0.24268 Eigenvalues --- 0.24987 0.26287 0.26855 0.30956 0.32571 Eigenvalues --- 0.33762 0.34163 0.34385 0.34745 0.34965 Eigenvalues --- 0.35013 0.35546 0.35913 0.38373 0.41801 Eigenvalues --- 0.42061 0.44335 0.44902 0.46301 0.46440 Eigenvalues --- 0.47663 0.50731 0.53298 0.69977 0.82029 Eigenvalues --- 0.93725 1.132051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.08747081D-05. Quartic linear search produced a step of 0.42177. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.140 Iteration 1 RMS(Cart)= 0.01139117 RMS(Int)= 0.00012380 Iteration 2 RMS(Cart)= 0.00013176 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65745 0.00000 0.00000 -0.00010 -0.00010 2.65735 R2 2.65190 0.00000 0.00000 0.00005 0.00005 2.65195 R3 2.08000 -0.00002 0.00000 -0.00031 -0.00031 2.07968 R4 2.64706 -0.00001 0.00000 0.00011 0.00011 2.64716 R5 2.07885 0.00000 0.00000 -0.00005 -0.00005 2.07880 R6 2.67603 0.00000 0.00000 -0.00021 -0.00021 2.67582 R7 2.07565 0.00000 0.00000 -0.00002 -0.00002 2.07563 R8 2.68385 -0.00002 0.00000 -0.00024 -0.00024 2.68361 R9 2.82654 -0.00002 0.00000 -0.00003 -0.00003 2.82651 R10 2.65144 -0.00001 0.00000 -0.00024 -0.00024 2.65119 R11 2.62631 0.00002 0.00000 0.00030 0.00030 2.62661 R12 2.07809 0.00000 0.00000 -0.00006 -0.00006 2.07803 R13 2.55675 0.00005 0.00000 0.00099 0.00099 2.55774 R14 2.31730 -0.00001 0.00000 -0.00034 -0.00034 2.31696 R15 1.86036 -0.00001 0.00000 -0.00020 -0.00020 1.86017 R16 2.61553 0.00000 0.00000 -0.00092 -0.00092 2.61461 R17 2.29381 0.00000 0.00000 0.00003 0.00003 2.29385 R18 2.83893 0.00000 0.00000 0.00059 0.00058 2.83952 R19 2.08572 -0.00001 0.00000 0.00011 0.00011 2.08583 R20 2.09590 0.00000 0.00000 0.00001 0.00001 2.09591 R21 2.09132 -0.00001 0.00000 -0.00014 -0.00014 2.09118 A1 2.09429 0.00000 0.00000 0.00010 0.00010 2.09439 A2 2.10106 0.00001 0.00000 0.00041 0.00041 2.10147 A3 2.08784 -0.00001 0.00000 -0.00051 -0.00051 2.08733 A4 2.08999 0.00000 0.00000 -0.00005 -0.00005 2.08994 A5 2.10063 0.00000 0.00000 0.00005 0.00005 2.10068 A6 2.09255 0.00000 0.00000 0.00000 0.00000 2.09256 A7 2.11853 0.00000 0.00000 -0.00018 -0.00018 2.11835 A8 2.09528 0.00000 0.00000 0.00016 0.00016 2.09544 A9 2.06938 0.00000 0.00000 0.00002 0.00002 2.06939 A10 2.05746 0.00000 0.00000 0.00023 0.00023 2.05769 A11 2.10030 -0.00001 0.00000 0.00023 0.00023 2.10052 A12 2.12512 0.00001 0.00000 -0.00037 -0.00038 2.12474 A13 2.10960 0.00001 0.00000 0.00000 0.00000 2.10960 A14 2.12629 0.00000 0.00000 -0.00129 -0.00129 2.12500 A15 2.04538 -0.00001 0.00000 0.00126 0.00126 2.04664 A16 2.09648 0.00000 0.00000 -0.00010 -0.00010 2.09637 A17 2.11663 0.00000 0.00000 -0.00010 -0.00010 2.11652 A18 2.07008 0.00000 0.00000 0.00021 0.00021 2.07028 A19 1.95994 -0.00003 0.00000 -0.00029 -0.00029 1.95966 A20 2.19352 0.00002 0.00000 0.00037 0.00037 2.19389 A21 2.12972 0.00001 0.00000 -0.00008 -0.00008 2.12964 A22 1.86543 -0.00002 0.00000 -0.00071 -0.00071 1.86472 A23 2.07214 0.00002 0.00000 -0.00057 -0.00057 2.07157 A24 2.13819 0.00002 0.00000 0.00020 0.00019 2.13838 A25 1.92436 -0.00001 0.00000 0.00079 0.00079 1.92515 A26 2.22059 -0.00001 0.00000 -0.00097 -0.00097 2.21963 A27 1.91921 -0.00001 0.00000 -0.00045 -0.00045 1.91876 A28 1.88768 0.00001 0.00000 -0.00059 -0.00058 1.88710 A29 1.93661 0.00000 0.00000 0.00069 0.00069 1.93729 A30 1.90957 0.00000 0.00000 -0.00011 -0.00011 1.90946 A31 1.93281 0.00000 0.00000 0.00034 0.00034 1.93314 A32 1.87679 0.00000 0.00000 0.00010 0.00010 1.87689 D1 -0.00596 0.00000 0.00000 0.00074 0.00074 -0.00521 D2 3.13998 0.00000 0.00000 0.00031 0.00031 3.14029 D3 3.13656 0.00000 0.00000 0.00123 0.00123 3.13779 D4 -0.00069 0.00000 0.00000 0.00080 0.00080 0.00010 D5 -0.00016 0.00000 0.00000 -0.00067 -0.00067 -0.00083 D6 3.13699 0.00000 0.00000 -0.00061 -0.00061 3.13638 D7 3.14052 0.00000 0.00000 -0.00115 -0.00115 3.13937 D8 -0.00552 0.00000 0.00000 -0.00110 -0.00110 -0.00661 D9 0.00861 0.00000 0.00000 -0.00002 -0.00002 0.00859 D10 -3.13354 0.00000 0.00000 -0.00065 -0.00065 -3.13419 D11 -3.13730 0.00000 0.00000 0.00041 0.00041 -3.13689 D12 0.00373 0.00000 0.00000 -0.00022 -0.00022 0.00351 D13 -0.00497 0.00000 0.00000 -0.00076 -0.00076 -0.00573 D14 -3.12017 -0.00001 -0.00001 -0.00439 -0.00440 -3.12457 D15 3.13717 0.00000 0.00000 -0.00014 -0.00014 3.13703 D16 0.02197 -0.00001 -0.00001 -0.00377 -0.00378 0.01819 D17 -0.00125 0.00000 0.00000 0.00084 0.00084 -0.00041 D18 -3.07444 0.00001 0.00000 0.00130 0.00130 -3.07313 D19 3.11355 0.00001 0.00001 0.00454 0.00454 3.11809 D20 0.04037 0.00002 0.00000 0.00500 0.00500 0.04537 D21 0.09045 0.00003 0.00002 0.00876 0.00877 0.09922 D22 -3.05211 0.00004 0.00001 0.01050 0.01052 -3.04160 D23 -3.02371 0.00002 0.00001 0.00497 0.00498 -3.01873 D24 0.11692 0.00003 0.00001 0.00671 0.00672 0.12364 D25 0.00378 0.00000 0.00000 -0.00014 -0.00014 0.00365 D26 -3.13349 0.00000 0.00000 -0.00019 -0.00019 -3.13368 D27 3.08004 -0.00001 0.00000 -0.00068 -0.00068 3.07936 D28 -0.05723 -0.00001 0.00000 -0.00073 -0.00073 -0.05796 D29 -1.35146 -0.00005 -0.00001 -0.01601 -0.01603 -1.36748 D30 1.85614 -0.00004 -0.00001 -0.01552 -0.01554 1.84061 D31 -3.12743 0.00000 0.00000 0.00019 0.00020 -3.12724 D32 0.01508 0.00000 0.00001 -0.00148 -0.00148 0.01361 D33 -0.13383 -0.00001 0.00000 0.00475 0.00476 -0.12907 D34 3.01699 -0.00001 0.00001 0.00244 0.00244 3.01943 D35 2.89749 0.00001 0.00008 -0.01468 -0.01460 2.88289 D36 -1.30141 0.00001 0.00008 -0.01543 -0.01534 -1.31676 D37 0.75313 0.00001 0.00008 -0.01526 -0.01518 0.73795 D38 -0.23432 0.00001 0.00008 -0.01714 -0.01706 -0.25138 D39 1.84996 0.00001 0.00009 -0.01789 -0.01780 1.83215 D40 -2.37868 0.00001 0.00008 -0.01773 -0.01764 -2.39632 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.053260 0.001800 NO RMS Displacement 0.011398 0.001200 NO Predicted change in Energy=-1.460887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:33:18 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937773 -2.318172 0.097660 2 6 0 -2.796132 -1.258344 -0.245000 3 6 0 -2.305149 0.053374 -0.269988 4 6 0 -0.952164 0.339969 0.033833 5 6 0 -0.103009 -0.746346 0.373762 6 6 0 -0.593388 -2.060389 0.406801 7 6 0 -0.457377 1.751430 0.021387 8 8 0 -1.455541 2.643362 -0.178831 9 8 0 0.707886 2.102460 0.170444 10 8 0 1.216482 -0.549165 0.763635 11 6 0 2.166155 -0.296146 -0.210239 12 8 0 1.919629 -0.368637 -1.396580 13 6 0 3.482697 0.053908 0.423801 14 1 0 -2.312904 -3.352444 0.124196 15 1 0 -3.850694 -1.453791 -0.489585 16 1 0 -2.972767 0.885864 -0.530139 17 1 0 0.094827 -2.872634 0.682178 18 1 0 -1.042469 3.536830 -0.185746 19 1 0 4.289665 -0.005806 -0.326899 20 1 0 3.414642 1.091413 0.809896 21 1 0 3.697231 -0.608551 1.283855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406212 0.000000 3 C 2.427830 1.400818 0.000000 4 C 2.835702 2.456128 1.415984 0.000000 5 C 2.431712 2.810323 2.429688 1.420104 0.000000 6 C 1.403349 2.433146 2.802884 2.455512 1.402951 7 C 4.331171 3.820926 2.526372 1.495725 2.547279 8 O 4.992576 4.126121 2.727304 2.367327 3.691182 9 O 5.152358 4.872960 3.670302 2.425037 2.968937 10 O 3.677259 4.197779 3.719316 2.454831 1.389942 11 C 4.585370 5.054832 4.485342 3.191885 2.385968 12 O 4.573072 4.935191 4.392727 3.285635 2.714377 13 C 5.925759 6.449263 5.829280 4.461155 3.674262 14 H 1.100521 2.180612 3.428562 3.936202 3.426027 15 H 2.179743 1.100056 2.169903 3.448625 3.910369 16 H 3.425083 2.170284 1.098378 2.167695 3.422960 17 H 2.186448 3.438494 3.902311 3.440547 2.157629 18 H 5.929834 5.106128 3.706201 3.205666 4.420546 19 H 6.656446 7.196116 6.595325 5.265593 4.509426 20 H 6.385992 6.723680 5.912671 4.498437 3.992674 21 H 6.006923 6.702491 6.235474 4.907048 3.910126 6 7 8 9 10 6 C 0.000000 7 C 3.833667 0.000000 8 O 4.817836 1.353500 0.000000 9 O 4.367893 1.226083 2.257207 0.000000 10 O 2.384693 2.940318 4.268510 2.764355 0.000000 11 C 3.332922 3.336037 4.664588 2.832804 1.383593 12 O 3.525544 3.486470 4.684744 3.167050 2.278933 13 C 4.591842 4.309026 5.608443 3.458372 2.369581 14 H 2.169333 5.431674 6.064371 6.235647 4.552342 15 H 3.432420 4.695651 4.756048 5.819211 5.297658 16 H 3.901244 2.716721 2.348232 3.939306 4.613347 17 H 1.099644 4.703567 5.794066 5.038777 2.581328 18 H 5.646383 1.890209 0.984358 2.290858 4.764403 19 H 5.348256 5.073815 6.328302 4.185842 3.305898 20 H 5.114748 4.006233 5.206228 2.959331 2.743272 21 H 4.613726 4.942075 6.266215 4.186340 2.535403 11 12 13 14 15 11 C 0.000000 12 O 1.213852 0.000000 13 C 1.502607 2.436291 0.000000 14 H 5.432750 5.397240 6.729189 0.000000 15 H 6.133568 5.941113 7.542285 2.519208 0.000000 16 H 5.282803 5.124455 6.578387 4.338990 2.499277 17 H 3.424193 3.731104 4.484314 2.517683 4.353537 18 H 4.998757 5.049041 5.742772 7.012287 5.734522 19 H 2.146440 2.625440 1.103773 7.416023 8.269739 20 H 2.127138 3.038972 1.109108 7.281678 7.807165 21 H 2.161968 3.225238 1.106603 6.707866 7.799403 16 17 18 19 20 16 H 0.000000 17 H 5.000616 0.000000 18 H 3.297314 6.567189 0.000000 19 H 7.319789 5.180117 6.403269 0.000000 20 H 6.529697 5.172152 5.180463 1.806062 0.000000 21 H 7.071968 4.297138 6.465962 1.819014 1.787281 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315262 -1.949365 -0.051744 2 6 0 2.977645 -0.737319 0.212119 3 6 0 2.260107 0.465600 0.191683 4 6 0 0.870716 0.490651 -0.080300 5 6 0 0.222202 -0.745643 -0.340497 6 6 0 0.939368 -1.951374 -0.327968 7 6 0 0.131245 1.790253 -0.117820 8 8 0 0.957792 2.854761 0.007098 9 8 0 -1.081340 1.920094 -0.244538 10 8 0 -1.120293 -0.806985 -0.695296 11 6 0 -2.076117 -0.676529 0.296526 12 8 0 -1.791974 -0.642023 1.476148 13 6 0 -3.449034 -0.599859 -0.309318 14 1 0 2.869061 -2.900344 -0.042054 15 1 0 4.055762 -0.728988 0.430562 16 1 0 2.773679 1.416010 0.390173 17 1 0 0.401540 -2.886350 -0.541928 18 1 0 0.391459 3.659602 -0.014307 19 1 0 -4.213815 -0.762962 0.469670 20 1 0 -3.577522 0.411629 -0.745785 21 1 0 -3.562004 -1.333860 -1.129714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1173461 0.7424649 0.4914085 Leave Link 202 at Tue Nov 11 04:33:19 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.9629576439 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2086 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7759 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.712 Ang**2 GePol: Cavity volume = 203.836 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 455 Leave Link 301 at Tue Nov 11 04:33:20 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70854548787 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:34:20 2003, MaxMem= 12582912 cpu: 59.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:34:20 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.584877804489 Leave Link 401 at Tue Nov 11 04:34:24 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 45 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10394D-09 Emax= 0.45050D-09 E= -648.291341261393 DIIS: error= 8.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291341261393 IErMin= 1 ErrMin= 8.07D-04 ErrMax= 8.07D-04 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 3.80D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=4.68D-03 OVMax= 6.22D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-04 CP: 1.00D+00 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16256D-09 Emax= 0.97935D-09 E= -648.291879717292 Delta-E= -0.000538455899 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291879717292 IErMin= 2 ErrMin= 1.36D-04 ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 3.80D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.885D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.883D-02 0.991D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=1.50D-03 DE=-5.38D-04 OVMax= 1.88D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 1.00D+00 9.66D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.29461D-09 Emax= 0.83801D-09 E= -648.291863431317 Delta-E= 0.000016285974 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291879717292 IErMin= 2 ErrMin= 1.36D-04 ErrMax= 3.69D-04 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 6.17D-06 IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 Coeff-Com: -0.403D-02 0.692D+00 0.312D+00 Coeff-En: 0.000D+00 0.776D+00 0.224D+00 Coeff: -0.138D-02 0.747D+00 0.254D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=1.08D-03 DE= 1.63D-05 OVMax= 1.39D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.56D-06 CP: 1.00D+00 9.74D-01 4.06D-01 QIter: Polarization charges converged after 32 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.24099D-09 Emax= 0.85322D-09 E= -648.291884206147 Delta-E= -0.000020774829 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291884206147 IErMin= 4 ErrMin= 3.64D-05 ErrMax= 3.64D-05 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 6.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-03 0.263D+00 0.791D-01 0.659D+00 Coeff: -0.580D-03 0.263D+00 0.791D-01 0.659D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=1.09D-04 DE=-2.08D-05 OVMax= 1.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 9.80D-01 3.46D-01 6.48D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.23296D-09 Emax= 0.96514D-09 E= -648.291884434416 Delta-E= -0.000000228269 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291884434416 IErMin= 5 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 3.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.158D+00 0.453D-01 0.434D+00 0.363D+00 Coeff: -0.214D-03 0.158D+00 0.453D-01 0.434D+00 0.363D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=5.28D-05 DE=-2.28D-07 OVMax= 5.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.51D-07 CP: 1.00D+00 9.80D-01 3.48D-01 6.74D-01 4.39D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21392D-09 Emax= 0.81892D-09 E= -648.291884486275 Delta-E= -0.000000051859 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291884486275 IErMin= 6 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 6.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-04 0.581D-01 0.163D-01 0.165D+00 0.184D+00 0.576D+00 Coeff: -0.774D-04 0.581D-01 0.163D-01 0.165D+00 0.184D+00 0.576D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=1.16D-05 DE=-5.19D-08 OVMax= 2.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 9.80D-01 3.49D-01 6.77D-01 4.52D-01 CP: 6.22D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18326D-09 Emax= 0.85743D-09 E= -648.291884486985 Delta-E= -0.000000000710 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291884486985 IErMin= 6 ErrMin= 1.97D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-04 0.141D-01 0.382D-02 0.427D-01 0.705D-01 0.445D+00 Coeff-Com: 0.423D+00 Coeff: -0.253D-04 0.141D-01 0.382D-02 0.427D-01 0.705D-01 0.445D+00 Coeff: 0.423D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=8.01D-06 DE=-7.10D-10 OVMax= 1.12D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.68D-08 CP: 1.00D+00 9.80D-01 3.49D-01 6.77D-01 4.51D-01 CP: 7.38D-01 4.79D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19085D-09 Emax= 0.99412D-09 E= -648.291884487775 Delta-E= -0.000000000790 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291884487775 IErMin= 8 ErrMin= 5.23D-07 ErrMax= 5.23D-07 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.355D-02 0.899D-03 0.119D-01 0.287D-01 0.245D+00 Coeff-Com: 0.297D+00 0.414D+00 Coeff: -0.112D-04 0.355D-02 0.899D-03 0.119D-01 0.287D-01 0.245D+00 Coeff: 0.297D+00 0.414D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=2.50D-06 DE=-7.90D-10 OVMax= 1.92D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 9.80D-01 3.49D-01 6.76D-01 4.57D-01 CP: 7.47D-01 4.98D-01 4.65D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12668D-09 Emax= 0.59144D-09 E= -648.291884487885 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291884487885 IErMin= 9 ErrMin= 8.35D-08 ErrMax= 8.35D-08 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-05 0.918D-03 0.214D-03 0.336D-02 0.107D-01 0.101D+00 Coeff-Com: 0.132D+00 0.225D+00 0.526D+00 Coeff: -0.426D-05 0.918D-03 0.214D-03 0.336D-02 0.107D-01 0.101D+00 Coeff: 0.132D+00 0.225D+00 0.526D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=4.71D-07 DE=-1.10D-10 OVMax= 9.44D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.57D-09 CP: 1.00D+00 9.80D-01 3.49D-01 6.77D-01 4.58D-01 CP: 7.44D-01 5.06D-01 4.76D-01 5.70D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17158D-09 Emax= 0.66040D-09 E= -648.291884487822 Delta-E= 0.000000000063 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291884487885 IErMin=10 ErrMin= 5.18D-08 ErrMax= 5.18D-08 EMaxC= 1.00D-01 BMatC= 9.80D-13 BMatP= 3.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-05 0.144D-03 0.249D-04 0.674D-03 0.347D-02 0.357D-01 Coeff-Com: 0.500D-01 0.991D-01 0.372D+00 0.439D+00 Coeff: -0.133D-05 0.144D-03 0.249D-04 0.674D-03 0.347D-02 0.357D-01 Coeff: 0.500D-01 0.991D-01 0.372D+00 0.439D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.31D-09 MaxDP=1.77D-07 DE= 6.31D-11 OVMax= 4.59D-07 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14338D-09 Emax= 0.67662D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291884488 A.U. after 10 cycles Convg = 0.5309D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417333663619D+02 PE=-3.071943857350D+03 EE= 1.002955648856D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272839 (a.u.) = -648.291884 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277326 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.14 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.67 0.003 -0.12 1.60 -0.88 7 C7 6.57 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.16 0.113 -1.50 1.98 -1.15 10 O10 5.65 0.048 -0.41 1.03 -0.56 11 C11 3.31 -0.010 -0.01 0.77 -0.27 12 O12 14.35 0.159 -3.16 2.34 -1.53 13 C13 14.62 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.00 0.034 -1.79 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291884488 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 04:38:25 2003, MaxMem= 12582912 cpu: 240.3 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:38:47 2003, MaxMem= 12582912 cpu: 21.9 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:38:47 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:39:17 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.38149146D-01-6.52011184D-02-7.20793919D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076441 0.000025920 -0.000014178 2 6 0.000016128 0.000032589 -0.000002194 3 6 -0.000065858 -0.000022612 0.000005319 4 6 0.000084544 0.000044409 -0.000036192 5 6 -0.000106421 0.000071709 -0.000010614 6 6 0.000057086 -0.000011783 0.000008554 7 6 -0.000322146 0.000151030 -0.000154090 8 8 0.000135389 -0.000231797 0.000123172 9 8 0.000145264 -0.000013351 0.000044547 10 8 0.000000700 -0.000069463 0.000132571 11 6 0.000283016 0.000137970 0.000061698 12 8 -0.000117710 -0.000051570 -0.000152539 13 6 -0.000144327 -0.000186045 0.000013947 14 1 -0.000067750 -0.000062433 0.000027025 15 1 -0.000012393 -0.000004060 0.000006587 16 1 -0.000009917 -0.000006093 -0.000001016 17 1 0.000007684 -0.000021893 0.000019699 18 1 0.000009644 0.000089316 -0.000032479 19 1 0.000000002 0.000082550 0.000003395 20 1 0.000017217 0.000051455 -0.000015821 21 1 0.000013406 -0.000005847 -0.000027391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322146 RMS 0.000093909 Leave Link 716 at Tue Nov 11 04:39:17 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216101 RMS 0.000050560 Search for a local minimum. Step number 32 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 32 31 Trust test=-2.23D+00 RLast= 4.99D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.90317. Iteration 1 RMS(Cart)= 0.01029484 RMS(Int)= 0.00010092 Iteration 2 RMS(Cart)= 0.00010726 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65735 0.00003 0.00009 0.00000 0.00009 2.65744 R2 2.65195 0.00001 -0.00005 0.00000 -0.00005 2.65190 R3 2.07968 0.00008 0.00028 0.00000 0.00028 2.07996 R4 2.64716 -0.00001 -0.00010 0.00000 -0.00010 2.64707 R5 2.07880 0.00001 0.00004 0.00000 0.00004 2.07885 R6 2.67582 0.00006 0.00019 0.00000 0.00019 2.67601 R7 2.07563 0.00000 0.00002 0.00000 0.00002 2.07565 R8 2.68361 0.00003 0.00022 0.00000 0.00022 2.68383 R9 2.82651 -0.00001 0.00002 0.00000 0.00002 2.82653 R10 2.65119 0.00002 0.00022 0.00000 0.00022 2.65141 R11 2.62661 0.00006 -0.00027 0.00000 -0.00027 2.62634 R12 2.07803 0.00002 0.00006 0.00000 0.00006 2.07808 R13 2.55774 -0.00022 -0.00090 0.00000 -0.00090 2.55685 R14 2.31696 0.00014 0.00031 0.00000 0.00031 2.31727 R15 1.86017 0.00009 0.00018 0.00000 0.00018 1.86034 R16 2.61461 0.00010 0.00083 0.00000 0.00083 2.61544 R17 2.29385 0.00017 -0.00003 0.00000 -0.00003 2.29382 R18 2.83952 -0.00012 -0.00053 0.00000 -0.00053 2.83899 R19 2.08583 -0.00001 -0.00010 0.00000 -0.00010 2.08573 R20 2.09591 0.00004 -0.00001 0.00000 -0.00001 2.09590 R21 2.09118 -0.00001 0.00013 0.00000 0.00013 2.09130 A1 2.09439 0.00000 -0.00009 0.00000 -0.00009 2.09430 A2 2.10147 -0.00004 -0.00037 0.00000 -0.00037 2.10110 A3 2.08733 0.00004 0.00046 0.00000 0.00046 2.08779 A4 2.08994 0.00003 0.00005 0.00000 0.00005 2.08999 A5 2.10068 -0.00001 -0.00005 0.00000 -0.00005 2.10063 A6 2.09256 -0.00001 0.00000 0.00000 0.00000 2.09255 A7 2.11835 -0.00001 0.00016 0.00000 0.00016 2.11851 A8 2.09544 -0.00001 -0.00014 0.00000 -0.00014 2.09529 A9 2.06939 0.00001 -0.00002 0.00000 -0.00002 2.06938 A10 2.05769 -0.00003 -0.00021 0.00000 -0.00021 2.05748 A11 2.10052 0.00001 -0.00020 0.00000 -0.00020 2.10032 A12 2.12474 0.00002 0.00034 0.00000 0.00034 2.12508 A13 2.10960 0.00004 0.00000 0.00000 0.00000 2.10960 A14 2.12500 0.00006 0.00117 0.00000 0.00117 2.12617 A15 2.04664 -0.00009 -0.00114 0.00000 -0.00114 2.04550 A16 2.09637 -0.00002 0.00009 0.00000 0.00009 2.09646 A17 2.11652 0.00000 0.00009 0.00000 0.00009 2.11662 A18 2.07028 0.00002 -0.00019 0.00000 -0.00019 2.07010 A19 1.95966 0.00000 0.00026 0.00000 0.00026 1.95991 A20 2.19389 -0.00007 -0.00033 0.00000 -0.00033 2.19356 A21 2.12964 0.00007 0.00008 0.00000 0.00008 2.12971 A22 1.86472 0.00006 0.00064 0.00000 0.00064 1.86536 A23 2.07157 -0.00009 0.00052 0.00000 0.00052 2.07208 A24 2.13838 -0.00008 -0.00018 0.00000 -0.00018 2.13821 A25 1.92515 -0.00005 -0.00071 0.00000 -0.00071 1.92444 A26 2.21963 0.00013 0.00087 0.00000 0.00087 2.22050 A27 1.91876 0.00004 0.00041 0.00000 0.00041 1.91917 A28 1.88710 0.00000 0.00053 0.00000 0.00053 1.88762 A29 1.93729 0.00001 -0.00062 0.00000 -0.00062 1.93667 A30 1.90946 -0.00006 0.00010 0.00000 0.00010 1.90956 A31 1.93314 0.00000 -0.00030 0.00000 -0.00030 1.93284 A32 1.87689 0.00001 -0.00009 0.00000 -0.00009 1.87680 D1 -0.00521 0.00000 -0.00067 0.00000 -0.00067 -0.00588 D2 3.14029 0.00000 -0.00028 0.00000 -0.00028 3.14001 D3 3.13779 -0.00002 -0.00111 0.00000 -0.00111 3.13668 D4 0.00010 -0.00001 -0.00072 0.00000 -0.00072 -0.00062 D5 -0.00083 0.00000 0.00060 0.00000 0.00060 -0.00022 D6 3.13638 -0.00001 0.00055 0.00000 0.00055 3.13693 D7 3.13937 0.00002 0.00104 0.00000 0.00104 3.14040 D8 -0.00661 0.00001 0.00099 0.00000 0.00099 -0.00562 D9 0.00859 0.00000 0.00002 0.00000 0.00002 0.00861 D10 -3.13419 0.00000 0.00059 0.00000 0.00059 -3.13360 D11 -3.13689 0.00000 -0.00037 0.00000 -0.00037 -3.13726 D12 0.00351 -0.00001 0.00020 0.00000 0.00020 0.00371 D13 -0.00573 -0.00001 0.00069 0.00000 0.00069 -0.00505 D14 -3.12457 0.00000 0.00397 0.00000 0.00397 -3.12060 D15 3.13703 0.00000 0.00013 0.00000 0.00012 3.13716 D16 0.01819 0.00001 0.00341 0.00000 0.00341 0.02161 D17 -0.00041 0.00001 -0.00076 0.00000 -0.00076 -0.00117 D18 -3.07313 0.00001 -0.00118 0.00000 -0.00118 -3.07431 D19 3.11809 0.00000 -0.00410 0.00000 -0.00410 3.11399 D20 0.04537 0.00000 -0.00452 0.00000 -0.00452 0.04085 D21 0.09922 0.00005 -0.00792 0.00000 -0.00792 0.09130 D22 -3.04160 -0.00001 -0.00950 0.00000 -0.00950 -3.05109 D23 -3.01873 0.00006 -0.00450 0.00000 -0.00450 -3.02323 D24 0.12364 0.00000 -0.00607 0.00000 -0.00607 0.11757 D25 0.00365 -0.00001 0.00012 0.00000 0.00012 0.00377 D26 -3.13368 0.00001 0.00017 0.00000 0.00017 -3.13350 D27 3.07936 0.00000 0.00061 0.00000 0.00061 3.07997 D28 -0.05796 0.00001 0.00066 0.00000 0.00066 -0.05730 D29 -1.36748 0.00006 0.01448 0.00000 0.01448 -1.35301 D30 1.84061 0.00005 0.01403 0.00000 0.01403 1.85464 D31 -3.12724 0.00000 -0.00018 0.00000 -0.00018 -3.12742 D32 0.01361 0.00005 0.00133 0.00000 0.00133 0.01494 D33 -0.12907 0.00003 -0.00430 0.00000 -0.00430 -0.13337 D34 3.01943 0.00003 -0.00221 0.00000 -0.00221 3.01723 D35 2.88289 0.00005 0.01319 0.00000 0.01319 2.89608 D36 -1.31676 0.00000 0.01386 0.00000 0.01386 -1.30290 D37 0.73795 0.00002 0.01371 0.00000 0.01371 0.75166 D38 -0.25138 0.00005 0.01541 0.00000 0.01541 -0.23597 D39 1.83215 0.00000 0.01608 0.00000 0.01608 1.84823 D40 -2.39632 0.00002 0.01593 0.00000 0.01593 -2.38039 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.048100 0.001800 NO RMS Displacement 0.010295 0.001200 NO Predicted change in Energy=-1.953735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:39:18 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940491 -2.318714 0.101780 2 6 0 -2.796861 -1.258141 -0.243731 3 6 0 -2.303512 0.052566 -0.272047 4 6 0 -0.949986 0.337728 0.031169 5 6 0 -0.102617 -0.749479 0.373182 6 6 0 -0.595512 -2.062615 0.409622 7 6 0 -0.454339 1.748911 0.019962 8 8 0 -1.450055 2.641037 -0.188219 9 8 0 0.710118 2.099279 0.177961 10 8 0 1.217673 -0.555537 0.761460 11 6 0 2.165107 -0.290328 -0.211976 12 8 0 1.916791 -0.353619 -1.398454 13 6 0 3.481359 0.056378 0.423842 14 1 0 -2.318227 -3.352100 0.131838 15 1 0 -3.851859 -1.452266 -0.487591 16 1 0 -2.969847 0.885559 -0.533913 17 1 0 0.091458 -2.875381 0.686691 18 1 0 -1.036772 3.534521 -0.193573 19 1 0 4.285719 0.019647 -0.331046 20 1 0 3.407067 1.084348 0.833555 21 1 0 3.704633 -0.623608 1.267930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406258 0.000000 3 C 2.427859 1.400767 0.000000 4 C 2.835978 2.456281 1.416083 0.000000 5 C 2.431858 2.810385 2.429719 1.420220 0.000000 6 C 1.403325 2.433102 2.802843 2.455713 1.403068 7 C 4.331387 3.820904 2.526321 1.495737 2.547631 8 O 4.992370 4.125598 2.726829 2.367157 3.691390 9 O 5.152688 4.873294 3.670628 2.424985 2.968850 10 O 3.676679 4.197683 3.719768 2.455604 1.389799 11 C 4.590068 5.055571 4.482159 3.187064 2.386588 12 O 4.581585 4.936604 4.386883 3.277223 2.715402 13 C 5.928004 6.449004 5.826578 4.457596 3.673807 14 H 1.100670 2.180552 3.428570 3.936629 3.426486 15 H 2.179775 1.100079 2.169875 3.448777 3.910454 16 H 3.425061 2.170156 1.098386 2.167782 3.423036 17 H 2.186507 3.438536 3.902298 3.440695 2.157641 18 H 5.929950 5.105883 3.706049 3.205859 4.421144 19 H 6.664905 7.197451 6.589578 5.257849 4.510542 20 H 6.380650 6.718372 5.907423 4.492791 3.986571 21 H 6.008386 6.705010 6.239114 4.911132 3.913000 6 7 8 9 10 6 C 0.000000 7 C 3.833992 0.000000 8 O 4.817883 1.353026 0.000000 9 O 4.368031 1.226247 2.256975 0.000000 10 O 2.383844 2.942095 4.270451 2.765164 0.000000 11 C 3.338922 3.327731 4.654338 2.824760 1.384032 12 O 3.535742 3.472001 4.665649 3.155606 2.279202 13 C 4.594693 4.303197 5.601243 3.451620 2.369113 14 H 2.169719 5.432026 6.064145 6.236227 4.551898 15 H 3.432392 4.695561 4.755357 5.819628 5.297585 16 H 3.901212 2.716604 2.347547 3.939800 4.614117 17 H 1.099674 4.703882 5.794187 5.038729 2.579851 18 H 5.646812 1.890299 0.984452 2.291197 4.766885 19 H 5.358248 5.057836 6.308025 4.167599 3.307161 20 H 5.109181 4.001754 5.201820 2.955236 2.736397 21 H 4.615049 4.948062 6.272884 4.191570 2.538920 11 12 13 14 15 11 C 0.000000 12 O 1.213835 0.000000 13 C 1.502327 2.436540 0.000000 14 H 5.439939 5.409996 6.733363 0.000000 15 H 6.134325 5.942560 7.542068 2.518946 0.000000 16 H 5.277699 5.114902 6.574412 4.338846 2.499103 17 H 3.433675 3.746859 4.489513 2.518273 4.353612 18 H 4.988171 5.029206 5.735172 7.012387 5.734040 19 H 2.146452 2.624977 1.103721 7.429336 8.271107 20 H 2.127284 3.044755 1.109103 7.276913 7.802041 21 H 2.161327 3.221626 1.106669 6.708965 7.801865 16 17 18 19 20 16 H 0.000000 17 H 5.000613 0.000000 18 H 3.296910 6.567695 0.000000 19 H 7.309870 5.197000 6.379824 0.000000 20 H 6.524915 5.166652 5.177456 1.806077 0.000000 21 H 7.076221 4.296901 6.473558 1.818836 1.787272 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327370 -1.939011 -0.051256 2 6 0 2.982109 -0.722663 0.212140 3 6 0 2.256932 0.475610 0.191939 4 6 0 0.867168 0.491996 -0.079315 5 6 0 0.226257 -0.748664 -0.338199 6 6 0 0.951239 -1.949851 -0.325972 7 6 0 0.120843 1.787545 -0.121504 8 8 0 0.940195 2.856397 0.008480 9 8 0 -1.091640 1.910413 -0.257407 10 8 0 -1.116111 -0.820443 -0.690952 11 6 0 -2.072522 -0.679381 0.299464 12 8 0 -1.788402 -0.630985 1.478586 13 6 0 -3.444959 -0.614067 -0.308103 14 1 0 2.887893 -2.886225 -0.042670 15 1 0 4.060356 -0.707394 0.429677 16 1 0 2.764783 1.429284 0.389539 17 1 0 0.419027 -2.888269 -0.539056 18 1 0 0.369881 3.658430 -0.016622 19 1 0 -4.210491 -0.755334 0.474332 20 1 0 -3.570856 0.386102 -0.770620 21 1 0 -3.559551 -1.368734 -1.109392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1191189 0.7423960 0.4918186 Leave Link 202 at Tue Nov 11 04:39:18 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1215999758 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2092 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7805 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.584 Ang**2 GePol: Cavity volume = 203.828 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 04:39:19 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70864654043 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:40:20 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:40:20 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585680201730 Leave Link 401 at Tue Nov 11 04:40:24 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12690D-09 Emax= 0.67944D-09 E= -648.291445527880 DIIS: error= 7.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291445527880 IErMin= 1 ErrMin= 7.25D-04 ErrMax= 7.25D-04 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 3.10D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=4.23D-03 OVMax= 5.61D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.98495D-10 Emax= 0.44401D-09 E= -648.291884935515 Delta-E= -0.000439407634 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291884935515 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 3.10D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.796D-02 0.992D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.795D-02 0.992D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=1.28D-03 DE=-4.39D-04 OVMax= 1.60D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.81D-05 CP: 1.00D+00 9.66D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13287D-09 Emax= 0.73122D-09 E= -648.291872831597 Delta-E= 0.000012103918 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291884935515 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 3.19D-04 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 4.84D-06 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 Coeff-Com: -0.398D-02 0.688D+00 0.316D+00 Coeff-En: 0.000D+00 0.772D+00 0.228D+00 Coeff: -0.143D-02 0.742D+00 0.260D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=9.48D-04 DE= 1.21D-05 OVMax= 1.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.92D-06 CP: 1.00D+00 9.74D-01 4.01D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10204D-09 Emax= 0.52328D-09 E= -648.291888448052 Delta-E= -0.000015616455 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291888448052 IErMin= 4 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 4.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-03 0.265D+00 0.942D-01 0.641D+00 Coeff: -0.612D-03 0.265D+00 0.942D-01 0.641D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=1.00D-04 DE=-1.56D-05 OVMax= 1.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 9.80D-01 3.52D-01 6.26D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16703D-09 Emax= 0.62531D-09 E= -648.291888622359 Delta-E= -0.000000174307 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291888622359 IErMin= 5 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-03 0.159D+00 0.549D-01 0.427D+00 0.359D+00 Coeff: -0.218D-03 0.159D+00 0.549D-01 0.427D+00 0.359D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=4.24D-05 DE=-1.74D-07 OVMax= 5.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 1.00D+00 9.80D-01 3.54D-01 6.56D-01 4.34D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15382D-09 Emax= 0.67062D-09 E= -648.291888671284 Delta-E= -0.000000048925 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291888671284 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 6.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-04 0.592D-01 0.201D-01 0.164D+00 0.180D+00 0.577D+00 Coeff: -0.785D-04 0.592D-01 0.201D-01 0.164D+00 0.180D+00 0.577D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=1.01D-05 DE=-4.89D-08 OVMax= 1.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 9.80D-01 3.55D-01 6.59D-01 4.42D-01 CP: 6.20D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14838D-09 Emax= 0.86798D-09 E= -648.291888671816 Delta-E= -0.000000000532 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291888671816 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 8.76D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-04 0.147D-01 0.487D-02 0.432D-01 0.675D-01 0.440D+00 Coeff-Com: 0.429D+00 Coeff: -0.259D-04 0.147D-01 0.487D-02 0.432D-01 0.675D-01 0.440D+00 Coeff: 0.429D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=7.44D-06 DE=-5.32D-10 OVMax= 1.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.11D-08 CP: 1.00D+00 9.80D-01 3.54D-01 6.59D-01 4.41D-01 CP: 7.39D-01 4.84D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14044D-09 Emax= 0.71578D-09 E= -648.291888672500 Delta-E= -0.000000000685 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291888672500 IErMin= 8 ErrMin= 5.34D-07 ErrMax= 5.34D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 8.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.356D-02 0.113D-02 0.117D-01 0.264D-01 0.242D+00 Coeff-Com: 0.307D+00 0.408D+00 Coeff: -0.112D-04 0.356D-02 0.113D-02 0.117D-01 0.264D-01 0.242D+00 Coeff: 0.307D+00 0.408D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=2.40D-06 DE=-6.85D-10 OVMax= 1.84D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 9.80D-01 3.54D-01 6.59D-01 4.48D-01 CP: 7.46D-01 5.08D-01 4.65D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17154D-09 Emax= 0.93413D-09 E= -648.291888672627 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 6.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291888672627 IErMin= 9 ErrMin= 6.90D-08 ErrMax= 6.90D-08 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-05 0.911D-03 0.270D-03 0.329D-02 0.969D-02 0.988D-01 Coeff-Com: 0.135D+00 0.215D+00 0.537D+00 Coeff: -0.420D-05 0.911D-03 0.270D-03 0.329D-02 0.969D-02 0.988D-01 Coeff: 0.135D+00 0.215D+00 0.537D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=3.55D-07 DE=-1.27D-10 OVMax= 8.14D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.71D-09 CP: 1.00D+00 9.80D-01 3.54D-01 6.59D-01 4.48D-01 CP: 7.43D-01 5.16D-01 4.72D-01 5.88D-01 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.26000D-09 Emax= 0.99106D-09 E= -648.291888672642 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.69D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291888672642 IErMin=10 ErrMin= 4.69D-08 ErrMax= 4.69D-08 EMaxC= 1.00D-01 BMatC= 8.28D-13 BMatP= 2.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-05 0.142D-03 0.325D-04 0.664D-03 0.310D-02 0.350D-01 Coeff-Com: 0.514D-01 0.939D-01 0.383D+00 0.433D+00 Coeff: -0.133D-05 0.142D-03 0.325D-04 0.664D-03 0.310D-02 0.350D-01 Coeff: 0.514D-01 0.939D-01 0.383D+00 0.433D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=1.65D-07 DE=-1.52D-11 OVMax= 4.00D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19490D-09 Emax= 0.95157D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291888673 A.U. after 10 cycles Convg = 0.4845D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417323631174D+02 PE=-3.072263308678D+03 EE= 1.003117456912D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272851 (a.u.) = -648.291889 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277344 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.63 -0.023 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.14 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.07 0.157 -3.14 2.33 -1.53 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.27 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291888673 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 04:44:18 2003, MaxMem= 12582912 cpu: 234.0 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:44:40 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:44:41 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:45:10 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36684749D-01-6.63722326D-02-7.18105095D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009846 -0.000010119 0.000007997 2 6 0.000000795 0.000003817 0.000002891 3 6 -0.000008874 -0.000002178 -0.000018607 4 6 0.000011593 0.000013273 0.000033473 5 6 -0.000045530 -0.000002150 -0.000020055 6 6 0.000022980 0.000000491 -0.000005554 7 6 0.000029567 -0.000021527 0.000005164 8 8 -0.000050251 0.000007529 0.000010154 9 8 0.000011392 -0.000003530 -0.000028781 10 8 0.000010510 0.000055336 0.000040493 11 6 0.000013697 -0.000019742 -0.000014272 12 8 0.000008068 -0.000019218 -0.000014842 13 6 -0.000015715 -0.000021898 0.000002811 14 1 0.000013941 0.000009954 0.000003034 15 1 0.000001249 0.000000289 0.000010223 16 1 -0.000000262 -0.000004603 0.000005988 17 1 -0.000001080 -0.000000929 0.000005725 18 1 0.000001120 -0.000006236 0.000002409 19 1 -0.000004589 0.000015622 -0.000010772 20 1 0.000004951 0.000007714 0.000001473 21 1 0.000006282 -0.000001895 -0.000018956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055336 RMS 0.000017185 Leave Link 716 at Tue Nov 11 04:45:10 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046778 RMS 0.000013019 Search for a local minimum. Step number 33 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 29 32 31 33 Eigenvalues --- 0.00036 0.00235 0.00797 0.01613 0.02023 Eigenvalues --- 0.02078 0.02113 0.02130 0.02139 0.02167 Eigenvalues --- 0.02229 0.02313 0.03697 0.05288 0.06133 Eigenvalues --- 0.07482 0.07664 0.08554 0.15157 0.15607 Eigenvalues --- 0.15922 0.15982 0.16018 0.16063 0.16285 Eigenvalues --- 0.17371 0.20032 0.22007 0.22685 0.22906 Eigenvalues --- 0.25594 0.25696 0.27663 0.28533 0.32314 Eigenvalues --- 0.34018 0.34172 0.34239 0.34658 0.34960 Eigenvalues --- 0.34976 0.35397 0.35907 0.37322 0.39476 Eigenvalues --- 0.42624 0.44343 0.45104 0.46342 0.47282 Eigenvalues --- 0.48748 0.49618 0.52594 0.59465 0.82043 Eigenvalues --- 0.98611 1.062421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.01759223D-06. Quartic linear search produced a step of 0.02442. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.00604631 RMS(Int)= 0.00004175 Iteration 2 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65744 0.00000 0.00000 0.00001 0.00001 2.65745 R2 2.65190 0.00000 0.00000 -0.00003 -0.00003 2.65187 R3 2.07996 -0.00001 0.00000 -0.00006 -0.00006 2.07991 R4 2.64707 -0.00001 0.00000 -0.00002 -0.00002 2.64705 R5 2.07885 0.00000 0.00000 -0.00002 -0.00002 2.07883 R6 2.67601 0.00001 0.00000 -0.00001 -0.00001 2.67600 R7 2.07565 0.00000 0.00000 -0.00001 -0.00001 2.07564 R8 2.68383 -0.00001 0.00000 -0.00014 -0.00014 2.68369 R9 2.82653 -0.00002 0.00000 -0.00002 -0.00002 2.82652 R10 2.65141 -0.00001 0.00000 -0.00003 -0.00003 2.65138 R11 2.62634 0.00003 0.00000 -0.00002 -0.00002 2.62632 R12 2.07808 0.00000 0.00000 0.00000 0.00000 2.07808 R13 2.55685 0.00003 0.00000 -0.00010 -0.00009 2.55675 R14 2.31727 0.00001 0.00000 0.00006 0.00005 2.31733 R15 1.86034 0.00000 0.00000 -0.00005 -0.00005 1.86030 R16 2.61544 0.00001 0.00000 0.00013 0.00013 2.61557 R17 2.29382 0.00001 0.00000 -0.00001 -0.00001 2.29380 R18 2.83899 -0.00001 0.00000 -0.00013 -0.00012 2.83886 R19 2.08573 0.00000 0.00000 -0.00008 -0.00008 2.08565 R20 2.09590 0.00001 0.00000 -0.00020 -0.00020 2.09570 R21 2.09130 -0.00001 0.00000 0.00020 0.00020 2.09150 A1 2.09430 0.00000 0.00000 0.00001 0.00001 2.09431 A2 2.10110 0.00001 0.00000 -0.00004 -0.00004 2.10106 A3 2.08779 -0.00001 0.00000 0.00004 0.00004 2.08782 A4 2.08999 0.00000 0.00000 0.00002 0.00002 2.09001 A5 2.10063 0.00000 0.00000 -0.00001 -0.00001 2.10063 A6 2.09255 0.00000 0.00000 -0.00001 -0.00001 2.09254 A7 2.11851 0.00000 0.00000 -0.00006 -0.00006 2.11845 A8 2.09529 0.00000 0.00000 0.00004 0.00004 2.09533 A9 2.06938 0.00000 0.00000 0.00003 0.00003 2.06941 A10 2.05748 0.00000 0.00000 0.00003 0.00003 2.05751 A11 2.10032 -0.00002 0.00000 0.00009 0.00009 2.10041 A12 2.12508 0.00002 0.00000 -0.00011 -0.00011 2.12497 A13 2.10960 0.00000 0.00000 0.00006 0.00006 2.10965 A14 2.12617 0.00002 0.00000 -0.00032 -0.00032 2.12584 A15 2.04550 -0.00003 0.00000 0.00028 0.00028 2.04578 A16 2.09646 0.00000 0.00000 -0.00005 -0.00005 2.09641 A17 2.11662 0.00000 0.00000 0.00000 0.00000 2.11661 A18 2.07010 0.00000 0.00000 0.00006 0.00006 2.07015 A19 1.95991 -0.00004 0.00000 -0.00016 -0.00016 1.95975 A20 2.19356 0.00001 0.00000 -0.00007 -0.00007 2.19349 A21 2.12971 0.00002 0.00000 0.00023 0.00023 2.12994 A22 1.86536 -0.00001 0.00000 -0.00009 -0.00009 1.86527 A23 2.07208 0.00000 0.00000 -0.00056 -0.00056 2.07153 A24 2.13821 0.00002 0.00000 -0.00009 -0.00009 2.13812 A25 1.92444 -0.00001 0.00000 -0.00023 -0.00023 1.92421 A26 2.22050 0.00000 0.00000 0.00031 0.00031 2.22080 A27 1.91917 0.00000 0.00000 -0.00014 -0.00014 1.91902 A28 1.88762 0.00001 0.00000 0.00125 0.00125 1.88888 A29 1.93667 0.00000 0.00000 -0.00107 -0.00107 1.93560 A30 1.90956 -0.00001 0.00000 0.00096 0.00096 1.91052 A31 1.93284 0.00000 0.00000 -0.00054 -0.00054 1.93230 A32 1.87680 0.00000 0.00000 -0.00040 -0.00039 1.87641 D1 -0.00588 0.00000 0.00000 0.00004 0.00004 -0.00584 D2 3.14001 0.00000 0.00000 -0.00002 -0.00002 3.13999 D3 3.13668 0.00000 0.00000 0.00008 0.00009 3.13677 D4 -0.00062 0.00000 0.00000 0.00003 0.00003 -0.00059 D5 -0.00022 0.00000 0.00000 -0.00020 -0.00020 -0.00043 D6 3.13693 0.00000 0.00000 -0.00014 -0.00014 3.13679 D7 3.14040 0.00000 0.00000 -0.00024 -0.00025 3.14016 D8 -0.00562 0.00000 0.00000 -0.00018 -0.00019 -0.00581 D9 0.00861 0.00000 0.00000 0.00013 0.00013 0.00873 D10 -3.13360 0.00000 0.00000 -0.00003 -0.00003 -3.13364 D11 -3.13726 0.00000 0.00000 0.00018 0.00018 -3.13708 D12 0.00371 0.00000 0.00000 0.00002 0.00002 0.00373 D13 -0.00505 0.00000 0.00000 -0.00013 -0.00013 -0.00518 D14 -3.12060 0.00000 -0.00001 -0.00045 -0.00046 -3.12106 D15 3.13716 0.00000 0.00000 0.00003 0.00003 3.13719 D16 0.02161 0.00000 -0.00001 -0.00029 -0.00030 0.02130 D17 -0.00117 0.00000 0.00000 -0.00003 -0.00003 -0.00120 D18 -3.07431 0.00001 0.00000 -0.00022 -0.00022 -3.07453 D19 3.11399 0.00000 0.00001 0.00029 0.00031 3.11430 D20 0.04085 0.00001 0.00001 0.00011 0.00012 0.04097 D21 0.09130 0.00003 0.00002 0.00280 0.00282 0.09411 D22 -3.05109 0.00003 0.00002 0.00298 0.00300 -3.04809 D23 -3.02323 0.00003 0.00001 0.00246 0.00247 -3.02076 D24 0.11757 0.00002 0.00002 0.00264 0.00265 0.12022 D25 0.00377 0.00000 0.00000 0.00020 0.00020 0.00397 D26 -3.13350 0.00000 0.00000 0.00014 0.00014 -3.13337 D27 3.07997 0.00000 0.00000 0.00035 0.00035 3.08033 D28 -0.05730 0.00000 0.00000 0.00029 0.00029 -0.05701 D29 -1.35301 -0.00005 -0.00004 -0.00413 -0.00417 -1.35718 D30 1.85464 -0.00004 -0.00004 -0.00430 -0.00434 1.85030 D31 -3.12742 0.00000 0.00000 0.00004 0.00004 -3.12737 D32 0.01494 0.00000 0.00000 -0.00013 -0.00013 0.01481 D33 -0.13337 0.00000 0.00001 0.00091 0.00092 -0.13245 D34 3.01723 0.00001 0.00001 0.00193 0.00194 3.01917 D35 2.89608 0.00001 -0.00003 0.01842 0.01839 2.91447 D36 -1.30290 0.00000 -0.00004 0.02026 0.02022 -1.28268 D37 0.75166 0.00001 -0.00004 0.01993 0.01989 0.77155 D38 -0.23597 0.00001 -0.00004 0.01950 0.01946 -0.21651 D39 1.84823 0.00001 -0.00004 0.02134 0.02130 1.86953 D40 -2.38039 0.00002 -0.00004 0.02101 0.02097 -2.35942 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.028220 0.001800 NO RMS Displacement 0.006047 0.001200 NO Predicted change in Energy=-1.304494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:45:11 2003, MaxMem= 12582912 cpu: 0.4 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939478 -2.317901 0.102684 2 6 0 -2.796223 -1.258091 -0.244249 3 6 0 -2.303671 0.052895 -0.273125 4 6 0 -0.950511 0.339013 0.030796 5 6 0 -0.102808 -0.747387 0.374230 6 6 0 -0.594919 -2.060777 0.411430 7 6 0 -0.455390 1.750362 0.018445 8 8 0 -1.451926 2.641905 -0.187981 9 8 0 0.709317 2.101086 0.174017 10 8 0 1.217120 -0.551968 0.762958 11 6 0 2.165195 -0.291961 -0.211355 12 8 0 1.917140 -0.360311 -1.397599 13 6 0 3.481721 0.054892 0.423659 14 1 0 -2.316625 -3.351459 0.133093 15 1 0 -3.850892 -1.453041 -0.488836 16 1 0 -2.970282 0.885302 -0.536132 17 1 0 0.092286 -2.872920 0.689736 18 1 0 -1.039043 3.535539 -0.194300 19 1 0 4.283206 0.032438 -0.334780 20 1 0 3.403470 1.076298 0.848489 21 1 0 3.712162 -0.635727 1.257261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406262 0.000000 3 C 2.427867 1.400758 0.000000 4 C 2.835916 2.456226 1.416077 0.000000 5 C 2.431791 2.810306 2.429675 1.420146 0.000000 6 C 1.403309 2.433097 2.802866 2.455672 1.403051 7 C 4.331325 3.820902 2.526371 1.495728 2.547478 8 O 4.992181 4.125563 2.726847 2.366979 3.691003 9 O 5.152538 4.873174 3.670575 2.424962 2.968742 10 O 3.676764 4.197619 3.719584 2.455308 1.389787 11 C 4.588181 5.054717 4.482579 3.188165 2.386244 12 O 4.577828 4.934776 4.387531 3.279145 2.714662 13 C 5.926430 6.448458 5.827201 4.458671 3.673546 14 H 1.100640 2.180503 3.428528 3.936537 3.426416 15 H 2.179766 1.100070 2.169854 3.448722 3.910367 16 H 3.425077 2.170167 1.098382 2.167789 3.422987 17 H 2.186491 3.438530 3.902320 3.440660 2.157660 18 H 5.929734 5.105787 3.705983 3.205664 4.420771 19 H 6.666128 7.196664 6.587198 5.255419 4.510869 20 H 6.373689 6.714138 5.905661 4.491031 3.980544 21 H 6.008643 6.708275 6.245521 4.918827 3.917424 6 7 8 9 10 6 C 0.000000 7 C 3.833887 0.000000 8 O 4.817569 1.352976 0.000000 9 O 4.367894 1.226276 2.257100 0.000000 10 O 2.384023 2.941482 4.269534 2.764672 0.000000 11 C 3.336886 3.330369 4.657433 2.827501 1.384101 12 O 3.531941 3.476927 4.671946 3.160267 2.279203 13 C 4.592951 4.305770 5.604249 3.454772 2.368928 14 H 2.169702 5.431935 6.063927 6.236045 4.552059 15 H 3.432373 4.695589 4.755432 5.819510 5.297516 16 H 3.901231 2.716719 2.347821 3.939783 4.613861 17 H 1.099673 4.703755 5.793813 5.038594 2.580200 18 H 5.646495 1.890177 0.984426 2.291304 4.765955 19 H 5.360455 5.052754 6.302587 4.160632 3.308691 20 H 5.100919 4.004265 5.205792 2.960331 2.727396 21 H 4.614883 4.959494 6.284855 4.204835 2.544914 11 12 13 14 15 11 C 0.000000 12 O 1.213827 0.000000 13 C 1.502261 2.436655 0.000000 14 H 5.437453 5.405067 6.731157 0.000000 15 H 6.133385 5.940547 7.541467 2.518881 0.000000 16 H 5.278688 5.116695 6.575646 4.338810 2.499112 17 H 3.430783 3.741692 4.486775 2.518275 4.353590 18 H 4.991712 5.036328 5.738822 7.012143 5.734037 19 H 2.146261 2.623376 1.103681 7.431517 8.270062 20 H 2.128080 3.052529 1.108997 7.268859 7.798190 21 H 2.160582 3.216557 1.106775 6.707103 7.804912 16 17 18 19 20 16 H 0.000000 17 H 5.000630 0.000000 18 H 3.297012 6.567326 0.000000 19 H 7.306230 5.201398 6.373208 0.000000 20 H 6.525210 5.156109 5.183743 1.806572 0.000000 21 H 7.084126 4.293090 6.486944 1.818551 1.787013 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322273 -1.943252 -0.052005 2 6 0 2.979939 -0.728754 0.212649 3 6 0 2.257854 0.471381 0.192821 4 6 0 0.868287 0.491415 -0.079162 5 6 0 0.224432 -0.747371 -0.339304 6 6 0 0.946320 -1.950405 -0.327650 7 6 0 0.125011 1.788737 -0.120395 8 8 0 0.947326 2.855480 0.007669 9 8 0 -1.087486 1.914396 -0.253869 10 8 0 -1.118008 -0.815080 -0.692546 11 6 0 -2.073776 -0.677185 0.299033 12 8 0 -1.788870 -0.634212 1.478167 13 6 0 -3.446376 -0.609131 -0.307702 14 1 0 2.880385 -2.891855 -0.043625 15 1 0 4.058065 -0.716395 0.430932 16 1 0 2.767981 1.423625 0.391433 17 1 0 0.411892 -2.887308 -0.541849 18 1 0 0.378970 3.658896 -0.016587 19 1 0 -4.211848 -0.734058 0.477510 20 1 0 -3.565606 0.384653 -0.785249 21 1 0 -3.567324 -1.374842 -1.097645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1183713 0.7425414 0.4917492 Leave Link 202 at Tue Nov 11 04:45:11 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0830844066 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2112 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7881 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.523 Ang**2 GePol: Cavity volume = 203.990 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 423 Leave Link 301 at Tue Nov 11 04:45:13 2003, MaxMem= 12582912 cpu: 1.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70912534049 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:46:13 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:46:14 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585250505398 Leave Link 401 at Tue Nov 11 04:46:17 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 42 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11992D-09 Emax= 0.62351D-09 E= -648.291759895495 DIIS: error= 4.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291759895495 IErMin= 1 ErrMin= 4.78D-04 ErrMax= 4.78D-04 EMaxC= 1.00D-01 BMatC= 6.19D-05 BMatP= 6.19D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=2.60D-03 OVMax= 3.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.50D-05 CP: 1.00D+00 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11736D-09 Emax= 0.53808D-09 E= -648.291855970059 Delta-E= -0.000096074564 Rises=F Damp=F DIIS: error= 8.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291855970059 IErMin= 2 ErrMin= 8.62D-05 ErrMax= 8.62D-05 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 6.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-01 0.982D+00 Coeff: 0.182D-01 0.982D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=9.59D-04 DE=-9.61D-05 OVMax= 1.20D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 1.00D+00 9.50D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12666D-09 Emax= 0.71028D-09 E= -648.291850494127 Delta-E= 0.000005475932 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291855970059 IErMin= 2 ErrMin= 8.62D-05 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.37D-06 IDIUse=3 WtCom= 3.91D-01 WtEn= 6.09D-01 Coeff-Com: -0.397D-02 0.723D+00 0.281D+00 Coeff-En: 0.000D+00 0.804D+00 0.196D+00 Coeff: -0.155D-02 0.773D+00 0.229D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=6.20D-04 DE= 5.48D-06 OVMax= 7.98D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.62D-06 CP: 1.00D+00 9.70D-01 4.00D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.80402D-10 Emax= 0.44594D-09 E= -648.291856919705 Delta-E= -0.000006425579 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291856919705 IErMin= 4 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-03 0.263D+00 0.777D-02 0.730D+00 Coeff: -0.872D-03 0.263D+00 0.777D-02 0.730D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=9.26D-05 DE=-6.43D-06 OVMax= 8.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.53D-07 CP: 1.00D+00 9.77D-01 3.02D-01 7.34D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10543D-09 Emax= 0.60874D-09 E= -648.291857036013 Delta-E= -0.000000116308 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291857036013 IErMin= 5 ErrMin= 5.29D-06 ErrMax= 5.29D-06 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03 0.155D+00-0.158D-02 0.473D+00 0.375D+00 Coeff: -0.438D-03 0.155D+00-0.158D-02 0.473D+00 0.375D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=1.94D-05 DE=-1.16D-07 OVMax= 1.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 9.77D-01 3.03D-01 7.59D-01 4.18D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20117D-09 Emax= 0.93828D-09 E= -648.291857043005 Delta-E= -0.000000006991 Rises=F Damp=F DIIS: error= 8.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291857043005 IErMin= 6 ErrMin= 8.24D-07 ErrMax= 8.24D-07 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 9.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.382D-01-0.173D-02 0.125D+00 0.166D+00 0.672D+00 Coeff: -0.115D-03 0.382D-01-0.173D-02 0.125D+00 0.166D+00 0.672D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=6.07D-06 DE=-6.99D-09 OVMax= 8.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.49D-08 CP: 1.00D+00 9.77D-01 3.02D-01 7.61D-01 4.49D-01 CP: 6.74D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16280D-09 Emax= 0.93607D-09 E= -648.291857043001 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -648.291857043005 IErMin= 6 ErrMin= 8.24D-07 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-04 0.737D-02-0.109D-02 0.285D-01 0.754D-01 0.534D+00 Coeff-Com: 0.356D+00 Coeff: -0.317D-04 0.737D-02-0.109D-02 0.285D-01 0.754D-01 0.534D+00 Coeff: 0.356D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=3.80D-06 DE= 3.98D-12 OVMax= 5.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 9.77D-01 3.02D-01 7.61D-01 4.56D-01 CP: 7.90D-01 4.00D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.92351D-10 Emax= 0.72060D-09 E= -648.291857043239 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291857043239 IErMin= 8 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 6.78D-12 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.176D-02-0.512D-03 0.839D-02 0.338D-01 0.276D+00 Coeff-Com: 0.216D+00 0.464D+00 Coeff: -0.117D-04 0.176D-02-0.512D-03 0.839D-02 0.338D-01 0.276D+00 Coeff: 0.216D+00 0.464D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=6.11D-07 DE=-2.38D-10 OVMax= 6.09D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 6.74D-09 CP: 1.00D+00 9.77D-01 3.02D-01 7.60D-01 4.59D-01 CP: 7.92D-01 4.11D-01 4.92D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21028D-09 Emax= 0.95891D-09 E= -648.291857043107 Delta-E= 0.000000000132 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -648.291857043239 IErMin= 9 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 3.65D-13 BMatP= 6.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-05 0.222D-03-0.151D-03 0.163D-02 0.106D-01 0.942D-01 Coeff-Com: 0.775D-01 0.247D+00 0.569D+00 Coeff: -0.316D-05 0.222D-03-0.151D-03 0.163D-02 0.106D-01 0.942D-01 Coeff: 0.775D-01 0.247D+00 0.569D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.26D-09 MaxDP=1.16D-07 DE= 1.32D-10 OVMax= 1.80D-07 QIter: Polarization charges converged after 11 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16517D-09 Emax= 0.72606D-09 Error on total polarization charges = 0.01978 SCF Done: E(RB-VWN5+P8) = -648.291857043 A.U. after 9 cycles Convg = 0.3260D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417329618501D+02 PE=-3.072185729419D+03 EE= 1.003077826119D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272849 (a.u.) = -648.291857 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277303 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.78 0.000 -0.01 0.59 -0.26 6 C6 9.68 0.003 -0.12 1.60 -0.88 7 C7 6.52 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.65 0.107 -1.41 1.98 -1.15 10 O10 5.46 0.046 -0.38 1.03 -0.56 11 C11 2.97 -0.009 -0.01 0.77 -0.27 12 O12 13.95 0.155 -3.10 2.33 -1.53 13 C13 14.74 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.25 -0.032 -0.12 0.93 -0.74 20 H20 4.19 -0.030 -0.08 0.93 -0.56 21 H21 5.34 -0.035 -0.25 0.93 -0.76 Added spheres: 45.97 0.044 -1.92 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291857043 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 04:49:51 2003, MaxMem= 12582912 cpu: 213.2 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:50:13 2003, MaxMem= 12582912 cpu: 22.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:50:14 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:50:43 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.34333560D-01-6.75746766D-02-7.20132951D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017761 -0.000000712 0.000006374 2 6 0.000000989 -0.000000880 -0.000003086 3 6 -0.000007020 0.000000449 -0.000010818 4 6 -0.000009114 0.000011336 0.000018984 5 6 -0.000026124 -0.000020101 0.000000221 6 6 0.000021982 -0.000008003 -0.000007809 7 6 0.000136218 -0.000066403 0.000022817 8 8 -0.000054064 0.000058329 -0.000001989 9 8 -0.000072328 -0.000001452 -0.000027021 10 8 0.000043016 0.000035998 -0.000024866 11 6 -0.000040759 -0.000029202 0.000046046 12 8 0.000006069 0.000001701 -0.000015576 13 6 0.000012106 0.000029058 -0.000000825 14 1 0.000007463 -0.000009277 0.000009892 15 1 -0.000005387 -0.000002372 0.000009940 16 1 -0.000004028 -0.000002555 0.000007200 17 1 0.000001067 -0.000002319 0.000004133 18 1 0.000003943 0.000022779 -0.000007673 19 1 -0.000002407 -0.000000325 -0.000008963 20 1 0.000000899 -0.000011053 -0.000006869 21 1 0.000005240 -0.000004995 -0.000010113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136218 RMS 0.000028095 Leave Link 716 at Tue Nov 11 04:50:43 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090502 RMS 0.000016049 Search for a local minimum. Step number 34 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 29 32 31 34 33 Trust test=-2.42D+01 RLast= 4.99D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99014. Iteration 1 RMS(Cart)= 0.00598786 RMS(Int)= 0.00004093 Iteration 2 RMS(Cart)= 0.00004228 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65745 0.00001 -0.00001 0.00000 -0.00001 2.65744 R2 2.65187 0.00001 0.00003 0.00000 0.00003 2.65190 R3 2.07991 0.00001 0.00006 0.00000 0.00006 2.07996 R4 2.64705 0.00001 0.00002 0.00000 0.00002 2.64707 R5 2.07883 0.00000 0.00002 0.00000 0.00002 2.07885 R6 2.67600 0.00002 0.00001 0.00000 0.00001 2.67601 R7 2.07564 0.00000 0.00001 0.00000 0.00001 2.07565 R8 2.68369 0.00001 0.00014 0.00000 0.00014 2.68383 R9 2.82652 0.00002 0.00002 0.00000 0.00002 2.82653 R10 2.65138 0.00000 0.00003 0.00000 0.00003 2.65141 R11 2.62632 0.00003 0.00002 0.00000 0.00002 2.62634 R12 2.07808 0.00000 0.00000 0.00000 0.00000 2.07808 R13 2.55675 0.00009 0.00009 0.00000 0.00009 2.55685 R14 2.31733 -0.00007 -0.00005 0.00000 -0.00005 2.31727 R15 1.86030 0.00002 0.00005 0.00000 0.00005 1.86034 R16 2.61557 -0.00004 -0.00013 0.00000 -0.00013 2.61544 R17 2.29380 0.00001 0.00001 0.00000 0.00001 2.29382 R18 2.83886 0.00001 0.00012 0.00000 0.00012 2.83899 R19 2.08565 0.00000 0.00008 0.00000 0.00008 2.08573 R20 2.09570 -0.00001 0.00020 0.00000 0.00020 2.09590 R21 2.09150 0.00000 -0.00020 0.00000 -0.00020 2.09130 A1 2.09431 0.00000 -0.00001 0.00000 -0.00001 2.09430 A2 2.10106 0.00001 0.00004 0.00000 0.00004 2.10110 A3 2.08782 -0.00001 -0.00003 0.00000 -0.00003 2.08779 A4 2.09001 0.00000 -0.00002 0.00000 -0.00002 2.08999 A5 2.10063 0.00000 0.00001 0.00000 0.00001 2.10063 A6 2.09254 0.00000 0.00001 0.00000 0.00001 2.09255 A7 2.11845 0.00000 0.00006 0.00000 0.00006 2.11851 A8 2.09533 0.00000 -0.00004 0.00000 -0.00004 2.09529 A9 2.06941 0.00000 -0.00003 0.00000 -0.00003 2.06938 A10 2.05751 -0.00001 -0.00003 0.00000 -0.00003 2.05748 A11 2.10041 0.00002 -0.00009 0.00000 -0.00009 2.10032 A12 2.12497 -0.00002 0.00011 0.00000 0.00011 2.12508 A13 2.10965 0.00001 -0.00005 0.00000 -0.00005 2.10960 A14 2.12584 -0.00001 0.00032 0.00000 0.00032 2.12616 A15 2.04578 0.00000 -0.00028 0.00000 -0.00028 2.04550 A16 2.09641 0.00000 0.00005 0.00000 0.00005 2.09646 A17 2.11661 0.00000 0.00000 0.00000 0.00000 2.11662 A18 2.07015 0.00000 -0.00006 0.00000 -0.00006 2.07010 A19 1.95975 0.00003 0.00016 0.00000 0.00016 1.95991 A20 2.19349 0.00001 0.00006 0.00000 0.00006 2.19356 A21 2.12994 -0.00004 -0.00023 0.00000 -0.00023 2.12971 A22 1.86527 0.00001 0.00009 0.00000 0.00009 1.86536 A23 2.07153 0.00002 0.00055 0.00000 0.00055 2.07208 A24 2.13812 0.00001 0.00009 0.00000 0.00009 2.13821 A25 1.92421 0.00001 0.00022 0.00000 0.00022 1.92443 A26 2.22080 -0.00002 -0.00030 0.00000 -0.00030 2.22050 A27 1.91902 0.00000 0.00014 0.00000 0.00014 1.91916 A28 1.88888 0.00000 -0.00124 0.00000 -0.00124 1.88764 A29 1.93560 0.00000 0.00106 0.00000 0.00106 1.93666 A30 1.91052 0.00000 -0.00095 0.00000 -0.00095 1.90957 A31 1.93230 0.00000 0.00053 0.00000 0.00053 1.93284 A32 1.87641 0.00000 0.00039 0.00000 0.00039 1.87680 D1 -0.00584 0.00000 -0.00004 0.00000 -0.00004 -0.00588 D2 3.13999 0.00000 0.00002 0.00000 0.00002 3.14001 D3 3.13677 0.00000 -0.00009 0.00000 -0.00009 3.13668 D4 -0.00059 0.00000 -0.00003 0.00000 -0.00003 -0.00062 D5 -0.00043 0.00000 0.00020 0.00000 0.00020 -0.00023 D6 3.13679 0.00000 0.00014 0.00000 0.00014 3.13693 D7 3.14016 0.00000 0.00025 0.00000 0.00025 3.14040 D8 -0.00581 0.00000 0.00018 0.00000 0.00018 -0.00562 D9 0.00873 0.00000 -0.00013 0.00000 -0.00013 0.00861 D10 -3.13364 0.00000 0.00003 0.00000 0.00003 -3.13361 D11 -3.13708 0.00000 -0.00018 0.00000 -0.00018 -3.13726 D12 0.00373 0.00000 -0.00002 0.00000 -0.00002 0.00371 D13 -0.00518 0.00000 0.00013 0.00000 0.00013 -0.00505 D14 -3.12106 -0.00001 0.00046 0.00000 0.00046 -3.12060 D15 3.13719 0.00000 -0.00003 0.00000 -0.00003 3.13716 D16 0.02130 -0.00001 0.00030 0.00000 0.00030 0.02160 D17 -0.00120 0.00000 0.00003 0.00000 0.00003 -0.00117 D18 -3.07453 0.00000 0.00022 0.00000 0.00022 -3.07431 D19 3.11430 0.00001 -0.00030 0.00000 -0.00030 3.11400 D20 0.04097 0.00001 -0.00012 0.00000 -0.00012 0.04085 D21 0.09411 0.00001 -0.00279 0.00000 -0.00279 0.09132 D22 -3.04809 0.00002 -0.00297 0.00000 -0.00297 -3.05106 D23 -3.02076 0.00000 -0.00245 0.00000 -0.00245 -3.02320 D24 0.12022 0.00001 -0.00263 0.00000 -0.00263 0.11760 D25 0.00397 0.00000 -0.00020 0.00000 -0.00020 0.00377 D26 -3.13337 0.00000 -0.00014 0.00000 -0.00014 -3.13350 D27 3.08033 -0.00001 -0.00035 0.00000 -0.00035 3.07998 D28 -0.05701 0.00000 -0.00029 0.00000 -0.00029 -0.05730 D29 -1.35718 0.00000 0.00413 0.00000 0.00413 -1.35305 D30 1.85030 0.00000 0.00430 0.00000 0.00430 1.85460 D31 -3.12737 0.00001 -0.00004 0.00000 -0.00004 -3.12741 D32 0.01481 0.00000 0.00013 0.00000 0.00013 0.01494 D33 -0.13245 0.00001 -0.00091 0.00000 -0.00091 -0.13336 D34 3.01917 0.00000 -0.00192 0.00000 -0.00192 3.01725 D35 2.91447 0.00000 -0.01820 0.00000 -0.01820 2.89626 D36 -1.28268 0.00001 -0.02002 0.00000 -0.02002 -1.30270 D37 0.77155 0.00001 -0.01970 0.00000 -0.01970 0.75186 D38 -0.21651 0.00000 -0.01927 0.00000 -0.01927 -0.23578 D39 1.86953 0.00000 -0.02109 0.00000 -0.02109 1.84844 D40 -2.35942 0.00001 -0.02076 0.00000 -0.02076 -2.38018 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.027941 0.001800 NO RMS Displacement 0.005987 0.001200 NO Predicted change in Energy=-3.288726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:50:44 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940481 -2.318706 0.101789 2 6 0 -2.796854 -1.258141 -0.243736 3 6 0 -2.303514 0.052569 -0.272057 4 6 0 -0.949991 0.337741 0.031166 5 6 0 -0.102619 -0.749458 0.373192 6 6 0 -0.595506 -2.062597 0.409640 7 6 0 -0.454349 1.748925 0.019947 8 8 0 -1.450073 2.641046 -0.188217 9 8 0 0.710110 2.099297 0.177923 10 8 0 1.217668 -0.555502 0.761474 11 6 0 2.165108 -0.290344 -0.211970 12 8 0 1.916795 -0.353685 -1.398445 13 6 0 3.481362 0.056363 0.423840 14 1 0 -2.318211 -3.352094 0.131850 15 1 0 -3.851849 -1.452274 -0.487604 16 1 0 -2.969851 0.885556 -0.533935 17 1 0 0.091466 -2.875357 0.686721 18 1 0 -1.036795 3.534531 -0.193580 19 1 0 4.285695 0.019773 -0.331084 20 1 0 3.407031 1.084270 0.833703 21 1 0 3.704707 -0.623728 1.267826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406258 0.000000 3 C 2.427859 1.400767 0.000000 4 C 2.835977 2.456280 1.416083 0.000000 5 C 2.431858 2.810385 2.429719 1.420219 0.000000 6 C 1.403325 2.433102 2.802843 2.455712 1.403068 7 C 4.331387 3.820904 2.526321 1.495737 2.547630 8 O 4.992368 4.125598 2.726830 2.367155 3.691386 9 O 5.152686 4.873293 3.670627 2.424985 2.968849 10 O 3.676680 4.197682 3.719766 2.455601 1.389798 11 C 4.590049 5.055562 4.482163 3.187075 2.386585 12 O 4.581548 4.936586 4.386889 3.277242 2.715395 13 C 5.927989 6.448999 5.826584 4.457607 3.673804 14 H 1.100670 2.180551 3.428569 3.936628 3.426485 15 H 2.179775 1.100079 2.169875 3.448776 3.910453 16 H 3.425061 2.170157 1.098386 2.167782 3.423036 17 H 2.186507 3.438536 3.902299 3.440695 2.157641 18 H 5.929948 5.105882 3.706049 3.205857 4.421140 19 H 6.664917 7.197444 6.589554 5.257826 4.510545 20 H 6.380582 6.718330 5.907405 4.492773 3.986511 21 H 6.008388 6.705042 6.239177 4.911208 3.913043 6 7 8 9 10 6 C 0.000000 7 C 3.833991 0.000000 8 O 4.817880 1.353025 0.000000 9 O 4.368030 1.226247 2.256977 0.000000 10 O 2.383846 2.942089 4.270442 2.765159 0.000000 11 C 3.338902 3.327757 4.654369 2.824787 1.384032 12 O 3.535705 3.472050 4.665712 3.155652 2.279202 13 C 4.594676 4.303223 5.601273 3.451651 2.369111 14 H 2.169719 5.432025 6.064142 6.236225 4.551900 15 H 3.432392 4.695561 4.755358 5.819627 5.297584 16 H 3.901212 2.716605 2.347550 3.939800 4.614114 17 H 1.099674 4.703880 5.794183 5.038728 2.579854 18 H 5.646809 1.890298 0.984452 2.291198 4.766876 19 H 5.358270 5.057787 6.307972 4.167530 3.307176 20 H 5.109100 4.001777 5.201858 2.955284 2.736308 21 H 4.615046 4.948175 6.273003 4.191701 2.538978 11 12 13 14 15 11 C 0.000000 12 O 1.213835 0.000000 13 C 1.502327 2.436542 0.000000 14 H 5.439914 5.409947 6.733341 0.000000 15 H 6.134316 5.942540 7.542063 2.518945 0.000000 16 H 5.277709 5.114920 6.574424 4.338845 2.499103 17 H 3.433646 3.746809 4.489486 2.518273 4.353612 18 H 4.988206 5.029276 5.735208 7.012384 5.734040 19 H 2.146450 2.624961 1.103721 7.429358 8.271097 20 H 2.127291 3.044832 1.109102 7.276834 7.802003 21 H 2.161320 3.221576 1.106670 6.708946 7.801894 16 17 18 19 20 16 H 0.000000 17 H 5.000613 0.000000 18 H 3.296911 6.567691 0.000000 19 H 7.309834 5.197044 6.379759 0.000000 20 H 6.524917 5.166549 5.177516 1.806082 0.000000 21 H 7.076299 4.296862 6.473690 1.818833 1.787270 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327320 -1.939052 -0.051264 2 6 0 2.982088 -0.722723 0.212145 3 6 0 2.256941 0.475569 0.191948 4 6 0 0.867179 0.491990 -0.079314 5 6 0 0.226239 -0.748651 -0.338210 6 6 0 0.951191 -1.949857 -0.325989 7 6 0 0.120884 1.787557 -0.121493 8 8 0 0.940265 2.856388 0.008472 9 8 0 -1.091600 1.910452 -0.257373 10 8 0 -1.116130 -0.820390 -0.690967 11 6 0 -2.072535 -0.679360 0.299460 12 8 0 -1.788406 -0.631017 1.478582 13 6 0 -3.444973 -0.614018 -0.308099 14 1 0 2.887819 -2.886280 -0.042679 15 1 0 4.060334 -0.707483 0.429689 16 1 0 2.764815 1.429229 0.389558 17 1 0 0.418957 -2.888260 -0.539084 18 1 0 0.369970 3.658435 -0.016622 19 1 0 -4.210505 -0.755125 0.474365 20 1 0 -3.570803 0.386089 -0.770765 21 1 0 -3.559627 -1.368795 -1.109277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1191116 0.7423974 0.4918179 Leave Link 202 at Tue Nov 11 04:50:44 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1212202014 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2093 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7808 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.585 Ang**2 GePol: Cavity volume = 203.829 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 453 Leave Link 301 at Tue Nov 11 04:50:46 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70865136254 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:51:46 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:51:46 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585676364941 Leave Link 401 at Tue Nov 11 04:51:50 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13865D-09 Emax= 0.57172D-09 E= -648.291793469922 DIIS: error= 4.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291793469922 IErMin= 1 ErrMin= 4.71D-04 ErrMax= 4.71D-04 EMaxC= 1.00D-01 BMatC= 6.06D-05 BMatP= 6.06D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=2.57D-03 OVMax= 3.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.44D-05 CP: 1.00D+00 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17274D-09 Emax= 0.94216D-09 E= -648.291887660194 Delta-E= -0.000094190272 Rises=F Damp=F DIIS: error= 8.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291887660194 IErMin= 2 ErrMin= 8.46D-05 ErrMax= 8.46D-05 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 6.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-01 0.982D+00 Coeff: 0.182D-01 0.982D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=9.47D-04 DE=-9.42D-05 OVMax= 1.18D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 9.51D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11077D-09 Emax= 0.65154D-09 E= -648.291882290195 Delta-E= 0.000005369999 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291887660194 IErMin= 2 ErrMin= 8.46D-05 ErrMax= 2.38D-04 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 1.34D-06 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 Coeff-Com: -0.398D-02 0.723D+00 0.281D+00 Coeff-En: 0.000D+00 0.804D+00 0.196D+00 Coeff: -0.156D-02 0.773D+00 0.229D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=6.14D-04 DE= 5.37D-06 OVMax= 7.87D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 9.70D-01 3.99D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11875D-09 Emax= 0.71104D-09 E= -648.291888590992 Delta-E= -0.000006300797 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291888590992 IErMin= 4 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-03 0.264D+00 0.846D-02 0.729D+00 Coeff: -0.874D-03 0.264D+00 0.846D-02 0.729D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=9.02D-05 DE=-6.30D-06 OVMax= 8.53D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.52D-07 CP: 1.00D+00 9.77D-01 3.01D-01 7.31D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.96484D-10 Emax= 0.56048D-09 E= -648.291888703847 Delta-E= -0.000000112855 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291888703847 IErMin= 5 ErrMin= 4.89D-06 ErrMax= 4.89D-06 EMaxC= 1.00D-01 BMatC= 9.14D-09 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03 0.154D+00-0.120D-02 0.472D+00 0.375D+00 Coeff: -0.438D-03 0.154D+00-0.120D-02 0.472D+00 0.375D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=1.83D-05 DE=-1.13D-07 OVMax= 1.66D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 9.78D-01 3.03D-01 7.57D-01 4.21D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16989D-09 Emax= 0.89296D-09 E= -648.291888710795 Delta-E= -0.000000006947 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291888710795 IErMin= 6 ErrMin= 7.78D-07 ErrMax= 7.78D-07 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 9.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.384D-01-0.165D-02 0.125D+00 0.168D+00 0.670D+00 Coeff: -0.115D-03 0.384D-01-0.165D-02 0.125D+00 0.168D+00 0.670D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=5.71D-06 DE=-6.95D-09 OVMax= 8.61D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.32D-08 CP: 1.00D+00 9.78D-01 3.02D-01 7.59D-01 4.48D-01 CP: 6.71D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15137D-09 Emax= 0.80736D-09 E= -648.291888710806 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291888710806 IErMin= 6 ErrMin= 7.78D-07 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-04 0.768D-02-0.108D-02 0.294D-01 0.760D-01 0.526D+00 Coeff-Com: 0.362D+00 Coeff: -0.325D-04 0.768D-02-0.108D-02 0.294D-01 0.760D-01 0.526D+00 Coeff: 0.362D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=3.72D-06 DE=-1.13D-11 OVMax= 4.93D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 9.78D-01 3.02D-01 7.59D-01 4.55D-01 CP: 7.87D-01 4.08D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.93045D-10 Emax= 0.67162D-09 E= -648.291888710853 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291888710853 IErMin= 8 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 8.33D-12 BMatP= 2.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.183D-02-0.525D-03 0.866D-02 0.346D-01 0.279D+00 Coeff-Com: 0.229D+00 0.448D+00 Coeff: -0.120D-04 0.183D-02-0.525D-03 0.866D-02 0.346D-01 0.279D+00 Coeff: 0.229D+00 0.448D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=6.86D-07 DE=-4.67D-11 OVMax= 6.08D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 6.63D-09 CP: 1.00D+00 9.78D-01 3.02D-01 7.58D-01 4.60D-01 CP: 7.88D-01 4.22D-01 4.81D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10797D-09 Emax= 0.49570D-09 E= -648.291888711032 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 2.50D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291888711032 IErMin= 9 ErrMin= 2.50D-08 ErrMax= 2.50D-08 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 8.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-05 0.246D-03-0.159D-03 0.175D-02 0.110D-01 0.961D-01 Coeff-Com: 0.830D-01 0.232D+00 0.576D+00 Coeff: -0.331D-05 0.246D-03-0.159D-03 0.175D-02 0.110D-01 0.961D-01 Coeff: 0.830D-01 0.232D+00 0.576D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=1.08D-07 DE=-1.80D-10 OVMax= 1.59D-07 QIter: Polarization charges converged after 10 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.28134D-09 Emax= 0.98752D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291888711 A.U. after 9 cycles Convg = 0.3125D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417323671930D+02 PE=-3.072262561883D+03 EE= 1.003117085777D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272851 (a.u.) = -648.291889 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277344 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.63 -0.023 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.14 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.07 0.157 -3.14 2.33 -1.53 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.27 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291888711 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 04:55:22 2003, MaxMem= 12582912 cpu: 211.3 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 04:55:44 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 04:55:44 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 04:56:14 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36675976D-01-6.63902453D-02-7.18120933D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009913 -0.000010040 0.000007993 2 6 0.000000804 0.000003793 0.000002836 3 6 -0.000008879 -0.000002120 -0.000018544 4 6 0.000011431 0.000013261 0.000033441 5 6 -0.000045404 -0.000002408 -0.000019880 6 6 0.000022992 0.000000431 -0.000005572 7 6 0.000030075 -0.000022022 0.000005079 8 8 -0.000050195 0.000007862 0.000010253 9 8 0.000010851 -0.000003448 -0.000028926 10 8 0.000010866 0.000055211 0.000040066 11 6 0.000013271 -0.000019869 -0.000013871 12 8 0.000007961 -0.000018821 -0.000014889 13 6 -0.000015204 -0.000021416 0.000002406 14 1 0.000013871 0.000009767 0.000003091 15 1 0.000001182 0.000000266 0.000010220 16 1 -0.000000303 -0.000004583 0.000005998 17 1 -0.000001061 -0.000000949 0.000005703 18 1 0.000001127 -0.000005908 0.000002312 19 1 -0.000004489 0.000015385 -0.000010615 20 1 0.000004792 0.000007516 0.000001717 21 1 0.000006224 -0.000001909 -0.000018818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055211 RMS 0.000017128 Leave Link 716 at Tue Nov 11 04:56:14 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046031 RMS 0.000012937 Search for a local minimum. Step number 35 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 29 32 31 34 35 Eigenvalues --- 0.00021 0.00417 0.00791 0.01605 0.02022 Eigenvalues --- 0.02064 0.02122 0.02135 0.02140 0.02169 Eigenvalues --- 0.02232 0.02337 0.03691 0.05166 0.06451 Eigenvalues --- 0.07304 0.07650 0.08507 0.14945 0.15298 Eigenvalues --- 0.15865 0.15978 0.16016 0.16127 0.16281 Eigenvalues --- 0.16499 0.19826 0.22006 0.22768 0.23544 Eigenvalues --- 0.24997 0.25937 0.28463 0.28776 0.31657 Eigenvalues --- 0.33772 0.34131 0.34165 0.34488 0.34962 Eigenvalues --- 0.34971 0.35329 0.35996 0.38963 0.40036 Eigenvalues --- 0.42450 0.44322 0.44941 0.46327 0.47420 Eigenvalues --- 0.47939 0.51316 0.53005 0.61863 0.80938 Eigenvalues --- 0.94843 1.105151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.95920194D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.00622074 RMS(Int)= 0.00004751 Iteration 2 RMS(Cart)= 0.00004892 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65744 0.00000 0.00000 0.00003 0.00003 2.65747 R2 2.65190 0.00000 0.00000 -0.00001 -0.00001 2.65189 R3 2.07996 -0.00001 0.00000 -0.00001 -0.00001 2.07996 R4 2.64707 -0.00001 0.00000 0.00001 0.00001 2.64707 R5 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 R6 2.67601 0.00001 0.00000 0.00001 0.00001 2.67602 R7 2.07565 0.00000 0.00000 0.00001 0.00001 2.07566 R8 2.68383 -0.00001 0.00000 -0.00005 -0.00005 2.68378 R9 2.82653 -0.00002 0.00000 0.00003 0.00003 2.82657 R10 2.65141 -0.00001 0.00000 0.00001 0.00001 2.65142 R11 2.62634 0.00003 0.00000 -0.00005 -0.00005 2.62629 R12 2.07808 0.00000 0.00000 0.00001 0.00001 2.07809 R13 2.55685 0.00003 0.00000 0.00000 0.00000 2.55684 R14 2.31727 0.00001 0.00000 0.00000 0.00000 2.31727 R15 1.86034 0.00000 0.00000 0.00001 0.00001 1.86035 R16 2.61544 0.00001 0.00000 0.00013 0.00013 2.61557 R17 2.29382 0.00001 0.00000 -0.00005 -0.00005 2.29377 R18 2.83899 -0.00001 0.00000 -0.00010 -0.00010 2.83889 R19 2.08573 0.00000 0.00000 -0.00006 -0.00006 2.08567 R20 2.09590 0.00001 0.00000 -0.00021 -0.00021 2.09568 R21 2.09130 -0.00001 0.00000 0.00021 0.00021 2.09151 A1 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A2 2.10110 0.00001 0.00000 -0.00002 -0.00002 2.10108 A3 2.08779 -0.00001 0.00000 0.00002 0.00002 2.08780 A4 2.08999 0.00000 0.00000 0.00003 0.00003 2.09002 A5 2.10063 0.00000 0.00000 -0.00002 -0.00002 2.10062 A6 2.09255 0.00000 0.00000 -0.00001 -0.00001 2.09254 A7 2.11851 0.00000 0.00000 -0.00005 -0.00005 2.11846 A8 2.09529 0.00000 0.00000 0.00003 0.00003 2.09532 A9 2.06938 0.00000 0.00000 0.00002 0.00002 2.06940 A10 2.05748 0.00000 0.00000 0.00002 0.00002 2.05750 A11 2.10032 -0.00002 0.00000 0.00012 0.00012 2.10044 A12 2.12508 0.00002 0.00000 -0.00013 -0.00013 2.12496 A13 2.10960 0.00000 0.00000 0.00004 0.00004 2.10964 A14 2.12616 0.00002 0.00000 -0.00026 -0.00026 2.12591 A15 2.04550 -0.00003 0.00000 0.00023 0.00023 2.04573 A16 2.09646 0.00000 0.00000 -0.00004 -0.00004 2.09642 A17 2.11662 0.00000 0.00000 0.00000 0.00000 2.11661 A18 2.07010 0.00000 0.00000 0.00005 0.00005 2.07015 A19 1.95991 -0.00003 0.00000 -0.00001 -0.00001 1.95990 A20 2.19356 0.00001 0.00000 -0.00003 -0.00003 2.19353 A21 2.12971 0.00002 0.00000 0.00004 0.00004 2.12976 A22 1.86536 -0.00001 0.00000 -0.00003 -0.00003 1.86532 A23 2.07208 0.00000 0.00000 -0.00042 -0.00042 2.07166 A24 2.13821 0.00002 0.00000 -0.00006 -0.00006 2.13815 A25 1.92443 -0.00001 0.00000 -0.00019 -0.00019 1.92424 A26 2.22050 0.00000 0.00000 0.00024 0.00024 2.22074 A27 1.91916 0.00000 0.00000 -0.00012 -0.00012 1.91904 A28 1.88764 0.00001 0.00000 0.00117 0.00117 1.88881 A29 1.93666 0.00000 0.00000 -0.00107 -0.00107 1.93559 A30 1.90957 -0.00001 0.00000 0.00100 0.00099 1.91056 A31 1.93284 0.00000 0.00000 -0.00055 -0.00055 1.93228 A32 1.87680 0.00000 0.00000 -0.00035 -0.00035 1.87644 D1 -0.00588 0.00000 0.00000 0.00000 0.00000 -0.00588 D2 3.14001 0.00000 0.00000 0.00005 0.00005 3.14006 D3 3.13668 0.00000 0.00000 0.00006 0.00006 3.13674 D4 -0.00062 0.00000 0.00000 0.00011 0.00011 -0.00050 D5 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D6 3.13693 0.00000 0.00000 -0.00008 -0.00008 3.13685 D7 3.14040 0.00000 0.00000 -0.00005 -0.00005 3.14035 D8 -0.00562 0.00000 0.00000 -0.00015 -0.00015 -0.00577 D9 0.00861 0.00000 0.00000 0.00003 0.00003 0.00864 D10 -3.13361 0.00000 0.00000 0.00001 0.00001 -3.13360 D11 -3.13726 0.00000 0.00000 -0.00002 -0.00002 -3.13728 D12 0.00371 0.00000 0.00000 -0.00004 -0.00004 0.00367 D13 -0.00505 0.00000 0.00000 -0.00006 -0.00006 -0.00511 D14 -3.12060 0.00000 0.00000 -0.00055 -0.00055 -3.12115 D15 3.13716 0.00000 0.00000 -0.00004 -0.00004 3.13711 D16 0.02160 0.00000 0.00000 -0.00053 -0.00053 0.02108 D17 -0.00117 0.00000 0.00000 0.00007 0.00007 -0.00109 D18 -3.07431 0.00001 0.00000 -0.00024 -0.00024 -3.07456 D19 3.11400 0.00000 0.00000 0.00057 0.00057 3.11456 D20 0.04085 0.00001 0.00000 0.00025 0.00025 0.04110 D21 0.09132 0.00003 0.00000 0.00201 0.00201 0.09333 D22 -3.05106 0.00003 0.00000 0.00212 0.00212 -3.04895 D23 -3.02320 0.00003 0.00000 0.00150 0.00150 -3.02170 D24 0.11760 0.00002 0.00000 0.00162 0.00162 0.11921 D25 0.00377 0.00000 0.00000 -0.00005 -0.00005 0.00372 D26 -3.13350 0.00000 0.00000 0.00004 0.00004 -3.13346 D27 3.07998 0.00000 0.00000 0.00024 0.00024 3.08021 D28 -0.05730 0.00000 0.00000 0.00033 0.00033 -0.05697 D29 -1.35305 -0.00005 0.00000 -0.00311 -0.00311 -1.35616 D30 1.85460 -0.00004 0.00000 -0.00341 -0.00341 1.85119 D31 -3.12741 0.00000 0.00000 0.00031 0.00031 -3.12711 D32 0.01494 0.00000 0.00000 0.00020 0.00020 0.01514 D33 -0.13336 0.00000 0.00000 0.00052 0.00052 -0.13284 D34 3.01725 0.00001 0.00000 0.00149 0.00149 3.01874 D35 2.89626 0.00001 0.00000 0.01858 0.01858 2.91484 D36 -1.30270 0.00000 0.00000 0.02042 0.02042 -1.28228 D37 0.75186 0.00001 0.00000 0.02009 0.02009 0.77195 D38 -0.23578 0.00001 0.00000 0.01961 0.01961 -0.21617 D39 1.84844 0.00001 0.00000 0.02145 0.02145 1.86989 D40 -2.38018 0.00002 0.00000 0.02112 0.02112 -2.35906 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.030275 0.001800 NO RMS Displacement 0.006221 0.001200 NO Predicted change in Energy=-1.234965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 04:56:14 2003, MaxMem= 12582912 cpu: 0.4 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939767 -2.318059 0.102785 2 6 0 -2.796416 -1.258097 -0.243964 3 6 0 -2.303675 0.052829 -0.272894 4 6 0 -0.950439 0.338775 0.030905 5 6 0 -0.102816 -0.747794 0.374202 6 6 0 -0.595091 -2.061151 0.411252 7 6 0 -0.455050 1.750057 0.018394 8 8 0 -1.451192 2.641889 -0.189002 9 8 0 0.709564 2.100664 0.174685 10 8 0 1.217185 -0.552666 0.762782 11 6 0 2.165112 -0.291568 -0.211385 12 8 0 1.917048 -0.359067 -1.397658 13 6 0 3.481574 0.055304 0.423786 14 1 0 -2.317060 -3.351590 0.133259 15 1 0 -3.851193 -1.452875 -0.488270 16 1 0 -2.970230 0.885348 -0.535721 17 1 0 0.092055 -2.873419 0.689361 18 1 0 -1.038014 3.535419 -0.195588 19 1 0 4.282963 0.034103 -0.334802 20 1 0 3.402770 1.076197 0.849724 21 1 0 3.712521 -0.636114 1.256591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406272 0.000000 3 C 2.427895 1.400771 0.000000 4 C 2.835967 2.456255 1.416089 0.000000 5 C 2.431828 2.810341 2.429713 1.420193 0.000000 6 C 1.403320 2.433113 2.802896 2.455725 1.403074 7 C 4.331406 3.820971 2.526429 1.495755 2.547534 8 O 4.992487 4.125838 2.727085 2.367159 3.691241 9 O 5.152595 4.873237 3.670635 2.424981 2.968750 10 O 3.676759 4.197638 3.719637 2.455382 1.389774 11 C 4.588617 5.054899 4.482460 3.187898 2.386327 12 O 4.578647 4.935181 4.387397 3.278758 2.714857 13 C 5.926789 6.448571 5.827046 4.458413 3.673592 14 H 1.100665 2.180548 3.428587 3.936614 3.426468 15 H 2.179780 1.100081 2.169872 3.448758 3.910412 16 H 3.425108 2.170182 1.098391 2.167802 3.423036 17 H 2.186503 3.438549 3.902356 3.440719 2.157680 18 H 5.930042 5.106087 3.706253 3.205854 4.420992 19 H 6.666822 7.196918 6.586955 5.255003 4.510998 20 H 6.373507 6.713791 5.905173 4.490510 3.980226 21 H 6.009041 6.708561 6.245685 4.918934 3.917638 6 7 8 9 10 6 C 0.000000 7 C 3.833961 0.000000 8 O 4.817863 1.353024 0.000000 9 O 4.367928 1.226245 2.257002 0.000000 10 O 2.383997 2.941601 4.269813 2.764724 0.000000 11 C 3.337338 3.329607 4.656535 2.826737 1.384103 12 O 3.532717 3.475696 4.670292 3.159202 2.279208 13 C 4.593336 4.305060 5.603401 3.453924 2.368967 14 H 2.169721 5.432042 6.064270 6.236124 4.552050 15 H 3.432396 4.695665 4.755697 5.819592 5.297543 16 H 3.901270 2.716781 2.348005 3.939867 4.613939 17 H 1.099678 4.703834 5.794113 5.038622 2.580155 18 H 5.646773 1.890278 0.984457 2.291212 4.766218 19 H 5.361165 5.051536 6.300979 4.159259 3.308774 20 H 5.100794 4.003495 5.204929 2.959488 2.727185 21 H 4.615284 4.959395 6.284821 4.204549 2.545097 11 12 13 14 15 11 C 0.000000 12 O 1.213810 0.000000 13 C 1.502276 2.436617 0.000000 14 H 5.438050 5.406161 6.731678 0.000000 15 H 6.133615 5.941044 7.541612 2.518924 0.000000 16 H 5.278453 5.116346 6.575363 4.338872 2.499126 17 H 3.431453 3.742755 4.487403 2.518280 4.353615 18 H 4.990601 5.034321 5.737726 7.012489 5.734346 19 H 2.146295 2.623317 1.103689 7.432516 8.270377 20 H 2.128034 3.052553 1.108989 7.268774 7.797847 21 H 2.160588 3.216445 1.106780 6.707573 7.805217 16 17 18 19 20 16 H 0.000000 17 H 5.000674 0.000000 18 H 3.297276 6.567602 0.000000 19 H 7.305737 5.202528 6.371137 0.000000 20 H 6.524647 5.156163 5.182761 1.806600 0.000000 21 H 7.084236 4.293607 6.486764 1.818551 1.787036 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323602 -1.942160 -0.051744 2 6 0 2.980531 -0.727155 0.212470 3 6 0 2.257665 0.472522 0.192464 4 6 0 0.868046 0.491623 -0.079379 5 6 0 0.224929 -0.747684 -0.339123 6 6 0 0.947582 -1.950282 -0.327085 7 6 0 0.123868 1.788456 -0.120701 8 8 0 0.945229 2.855906 0.008108 9 8 0 -1.088597 1.913338 -0.254905 10 8 0 -1.117494 -0.816434 -0.692176 11 6 0 -2.073383 -0.677730 0.299176 12 8 0 -1.788637 -0.633533 1.478286 13 6 0 -3.445966 -0.610471 -0.307723 14 1 0 2.882330 -2.890429 -0.043246 15 1 0 4.058719 -0.714033 0.430451 16 1 0 2.767234 1.425153 0.390696 17 1 0 0.413712 -2.887599 -0.540888 18 1 0 0.376203 3.658890 -0.016026 19 1 0 -4.211499 -0.734368 0.477603 20 1 0 -3.565090 0.382691 -0.786572 21 1 0 -3.566864 -1.377236 -1.096657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1185049 0.7425213 0.4917639 Leave Link 202 at Tue Nov 11 04:56:15 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0889450809 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2108 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7872 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.515 Ang**2 GePol: Cavity volume = 203.984 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 421 Leave Link 301 at Tue Nov 11 04:56:16 2003, MaxMem= 12582912 cpu: 1.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70913976543 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 04:57:17 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 04:57:17 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585343310137 Leave Link 401 at Tue Nov 11 04:57:21 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18437D-09 Emax= 0.77998D-09 E= -648.291774839142 DIIS: error= 4.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291774839142 IErMin= 1 ErrMin= 4.98D-04 ErrMax= 4.98D-04 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 4.85D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.90D-05 MaxDP=2.74D-03 OVMax= 3.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.90D-05 CP: 1.00D+00 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15226D-09 Emax= 0.83732D-09 E= -648.291856131893 Delta-E= -0.000081292750 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291856131893 IErMin= 2 ErrMin= 7.02D-05 ErrMax= 7.02D-05 EMaxC= 1.00D-01 BMatC= 8.60D-07 BMatP= 4.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01 0.987D+00 Coeff: 0.135D-01 0.987D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=7.74D-04 DE=-8.13D-05 OVMax= 9.74D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 9.62D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11439D-09 Emax= 0.64857D-09 E= -648.291852531420 Delta-E= 0.000003600473 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291856131893 IErMin= 2 ErrMin= 7.02D-05 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 8.60D-07 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Coeff-Com: -0.407D-02 0.727D+00 0.277D+00 Coeff-En: 0.000D+00 0.807D+00 0.193D+00 Coeff: -0.170D-02 0.774D+00 0.228D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.57D-06 MaxDP=5.01D-04 DE= 3.60D-06 OVMax= 6.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 9.77D-01 3.99D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22097D-09 Emax= 0.95034D-09 E= -648.291856736015 Delta-E= -0.000004204595 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291856736015 IErMin= 4 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 8.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.263D+00 0.748D-02 0.730D+00 Coeff: -0.113D-02 0.263D+00 0.748D-02 0.730D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=7.48D-05 DE=-4.20D-06 OVMax= 6.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 1.00D+00 9.83D-01 3.02D-01 7.33D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16735D-09 Emax= 0.97245D-09 E= -648.291856809332 Delta-E= -0.000000073317 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291856809332 IErMin= 5 ErrMin= 4.32D-06 ErrMax= 4.32D-06 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 9.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-03 0.149D+00-0.317D-02 0.469D+00 0.385D+00 Coeff: -0.589D-03 0.149D+00-0.317D-02 0.469D+00 0.385D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=1.62D-05 DE=-7.33D-08 OVMax= 1.91D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 9.83D-01 3.03D-01 7.61D-01 4.02D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18335D-09 Emax= 0.98763D-09 E= -648.291856814106 Delta-E= -0.000000004774 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291856814106 IErMin= 6 ErrMin= 5.96D-07 ErrMax= 5.96D-07 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 6.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.264D-01-0.266D-02 0.951D-01 0.164D+00 0.717D+00 Coeff: -0.114D-03 0.264D-01-0.266D-02 0.951D-01 0.164D+00 0.717D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.12D-08 MaxDP=4.72D-06 DE=-4.77D-09 OVMax= 7.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.48D-08 CP: 1.00D+00 9.83D-01 3.02D-01 7.62D-01 4.48D-01 CP: 6.84D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18955D-09 Emax= 0.74456D-09 E= -648.291856814129 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291856814129 IErMin= 6 ErrMin= 5.96D-07 ErrMax= 8.98D-07 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-04 0.485D-02-0.165D-02 0.242D-01 0.858D-01 0.554D+00 Coeff-Com: 0.333D+00 Coeff: -0.323D-04 0.485D-02-0.165D-02 0.242D-01 0.858D-01 0.554D+00 Coeff: 0.333D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=3.11D-06 DE=-2.23D-11 OVMax= 4.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 9.83D-01 3.02D-01 7.62D-01 4.55D-01 CP: 7.91D-01 3.70D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19991D-09 Emax= 0.98822D-09 E= -648.291856814296 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 8.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291856814296 IErMin= 8 ErrMin= 8.57D-08 ErrMax= 8.57D-08 EMaxC= 1.00D-01 BMatC= 4.01D-12 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.114D-02-0.781D-03 0.817D-02 0.408D-01 0.288D+00 Coeff-Com: 0.200D+00 0.463D+00 Coeff: -0.120D-04 0.114D-02-0.781D-03 0.817D-02 0.408D-01 0.288D+00 Coeff: 0.200D+00 0.463D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=3.95D-07 DE=-1.67D-10 OVMax= 5.40D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 5.81D-09 CP: 1.00D+00 9.83D-01 3.02D-01 7.62D-01 4.57D-01 CP: 7.93D-01 3.85D-01 4.83D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18795D-09 Emax= 0.81279D-09 E= -648.291856814141 Delta-E= 0.000000000155 Rises=F Damp=F DIIS: error= 2.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -648.291856814296 IErMin= 9 ErrMin= 2.77D-08 ErrMax= 2.77D-08 EMaxC= 1.00D-01 BMatC= 3.38D-13 BMatP= 4.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-05 0.134D-03-0.252D-03 0.205D-02 0.143D-01 0.107D+00 Coeff-Com: 0.774D-01 0.272D+00 0.528D+00 Coeff: -0.343D-05 0.134D-03-0.252D-03 0.205D-02 0.143D-01 0.107D+00 Coeff: 0.774D-01 0.272D+00 0.528D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.30D-09 MaxDP=1.32D-07 DE= 1.55D-10 OVMax= 2.47D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13653D-09 Emax= 0.64702D-09 Error on total polarization charges = 0.01978 SCF Done: E(RB-VWN5+P8) = -648.291856814 A.U. after 9 cycles Convg = 0.3302D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417325348947D+02 PE=-3.072197097998D+03 EE= 1.003083761208D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272853 (a.u.) = -648.291857 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277304 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.78 0.000 -0.01 0.59 -0.26 6 C6 9.68 0.003 -0.12 1.60 -0.88 7 C7 6.52 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.65 0.107 -1.41 1.98 -1.15 10 O10 5.46 0.046 -0.38 1.03 -0.56 11 C11 2.97 -0.009 -0.01 0.77 -0.27 12 O12 13.95 0.155 -3.10 2.33 -1.53 13 C13 14.74 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.25 -0.032 -0.12 0.93 -0.74 20 H20 4.19 -0.030 -0.08 0.93 -0.56 21 H21 5.34 -0.035 -0.25 0.93 -0.76 Added spheres: 45.98 0.044 -1.92 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291856814 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 05:00:53 2003, MaxMem= 12582912 cpu: 212.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 05:01:16 2003, MaxMem= 12582912 cpu: 21.9 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 05:01:16 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 05:01:46 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.34279716D-01-6.78068316D-02-7.19568743D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014685 -0.000003799 0.000001549 2 6 -0.000000797 -0.000000383 0.000007074 3 6 -0.000002059 0.000002619 -0.000002442 4 6 0.000003190 0.000009255 0.000010925 5 6 -0.000038410 -0.000018132 -0.000022705 6 6 0.000014695 0.000008778 0.000007075 7 6 0.000082183 -0.000028033 0.000032573 8 8 -0.000059471 0.000029988 -0.000013695 9 8 -0.000015598 -0.000009917 -0.000023060 10 8 0.000040980 0.000039038 -0.000014979 11 6 -0.000020648 -0.000016065 0.000050714 12 8 -0.000006805 -0.000008861 -0.000036836 13 6 0.000002735 0.000017834 0.000000137 14 1 0.000010987 0.000006852 0.000005334 15 1 0.000002205 -0.000000841 0.000007379 16 1 0.000000016 -0.000005414 0.000004240 17 1 0.000000017 0.000000315 0.000002281 18 1 -0.000001114 -0.000011730 0.000002887 19 1 -0.000008763 -0.000000900 -0.000006209 20 1 0.000005296 -0.000008680 -0.000003342 21 1 0.000006045 -0.000001922 -0.000008900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082183 RMS 0.000020538 Leave Link 716 at Tue Nov 11 05:01:46 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057028 RMS 0.000010929 Search for a local minimum. Step number 36 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 29 32 31 34 36 35 Trust test=-2.58D+01 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99117. Iteration 1 RMS(Cart)= 0.00616655 RMS(Int)= 0.00004667 Iteration 2 RMS(Cart)= 0.00004806 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65747 0.00000 -0.00003 0.00000 -0.00003 2.65744 R2 2.65189 0.00000 0.00001 0.00000 0.00001 2.65190 R3 2.07996 -0.00001 0.00001 0.00000 0.00001 2.07996 R4 2.64707 0.00000 -0.00001 0.00000 -0.00001 2.64707 R5 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 R6 2.67602 0.00000 -0.00001 0.00000 -0.00001 2.67601 R7 2.07566 0.00000 -0.00001 0.00000 -0.00001 2.07565 R8 2.68378 -0.00002 0.00005 0.00000 0.00005 2.68382 R9 2.82657 -0.00001 -0.00003 0.00000 -0.00003 2.82653 R10 2.65142 -0.00001 -0.00001 0.00000 -0.00001 2.65141 R11 2.62629 0.00002 0.00005 0.00000 0.00005 2.62634 R12 2.07809 0.00000 -0.00001 0.00000 -0.00001 2.07808 R13 2.55684 0.00006 0.00000 0.00000 0.00000 2.55685 R14 2.31727 -0.00002 0.00000 0.00000 0.00000 2.31727 R15 1.86035 -0.00001 -0.00001 0.00000 -0.00001 1.86034 R16 2.61557 -0.00004 -0.00013 0.00000 -0.00013 2.61544 R17 2.29377 0.00003 0.00005 0.00000 0.00005 2.29382 R18 2.83889 0.00001 0.00010 0.00000 0.00010 2.83899 R19 2.08567 -0.00001 0.00006 0.00000 0.00006 2.08573 R20 2.09568 -0.00001 0.00021 0.00000 0.00021 2.09590 R21 2.09151 0.00000 -0.00020 0.00000 -0.00020 2.09131 A1 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A2 2.10108 0.00001 0.00002 0.00000 0.00002 2.10110 A3 2.08780 -0.00001 -0.00002 0.00000 -0.00002 2.08779 A4 2.09002 0.00000 -0.00003 0.00000 -0.00003 2.08999 A5 2.10062 0.00000 0.00002 0.00000 0.00002 2.10063 A6 2.09254 0.00000 0.00001 0.00000 0.00001 2.09255 A7 2.11846 0.00000 0.00005 0.00000 0.00005 2.11851 A8 2.09532 0.00000 -0.00003 0.00000 -0.00003 2.09529 A9 2.06940 0.00000 -0.00002 0.00000 -0.00002 2.06938 A10 2.05750 0.00000 -0.00002 0.00000 -0.00002 2.05748 A11 2.10044 0.00000 -0.00012 0.00000 -0.00012 2.10032 A12 2.12496 0.00000 0.00013 0.00000 0.00013 2.12508 A13 2.10964 0.00001 -0.00004 0.00000 -0.00004 2.10960 A14 2.12591 -0.00001 0.00025 0.00000 0.00025 2.12616 A15 2.04573 0.00000 -0.00023 0.00000 -0.00023 2.04550 A16 2.09642 0.00000 0.00004 0.00000 0.00004 2.09646 A17 2.11661 0.00000 0.00000 0.00000 0.00000 2.11662 A18 2.07015 0.00000 -0.00005 0.00000 -0.00005 2.07010 A19 1.95990 -0.00003 0.00001 0.00000 0.00001 1.95991 A20 2.19353 0.00001 0.00003 0.00000 0.00003 2.19356 A21 2.12976 0.00002 -0.00004 0.00000 -0.00004 2.12971 A22 1.86532 -0.00001 0.00003 0.00000 0.00003 1.86536 A23 2.07166 0.00000 0.00042 0.00000 0.00042 2.07207 A24 2.13815 0.00000 0.00006 0.00000 0.00006 2.13821 A25 1.92424 0.00000 0.00019 0.00000 0.00019 1.92443 A26 2.22074 0.00000 -0.00024 0.00000 -0.00024 2.22050 A27 1.91904 -0.00001 0.00012 0.00000 0.00012 1.91916 A28 1.88881 0.00001 -0.00116 0.00000 -0.00116 1.88765 A29 1.93559 0.00000 0.00106 0.00000 0.00106 1.93665 A30 1.91056 0.00000 -0.00099 0.00000 -0.00099 1.90957 A31 1.93228 0.00000 0.00055 0.00000 0.00055 1.93283 A32 1.87644 0.00000 0.00035 0.00000 0.00035 1.87679 D1 -0.00588 0.00000 0.00000 0.00000 0.00000 -0.00588 D2 3.14006 0.00000 -0.00005 0.00000 -0.00005 3.14001 D3 3.13674 0.00000 -0.00006 0.00000 -0.00006 3.13668 D4 -0.00050 0.00000 -0.00011 0.00000 -0.00011 -0.00062 D5 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D6 3.13685 0.00000 0.00008 0.00000 0.00008 3.13693 D7 3.14035 0.00000 0.00005 0.00000 0.00005 3.14040 D8 -0.00577 0.00000 0.00014 0.00000 0.00014 -0.00563 D9 0.00864 0.00000 -0.00003 0.00000 -0.00003 0.00861 D10 -3.13360 0.00000 -0.00001 0.00000 -0.00001 -3.13361 D11 -3.13728 0.00000 0.00002 0.00000 0.00002 -3.13726 D12 0.00367 0.00000 0.00004 0.00000 0.00004 0.00371 D13 -0.00511 0.00000 0.00006 0.00000 0.00006 -0.00505 D14 -3.12115 0.00000 0.00054 0.00000 0.00054 -3.12061 D15 3.13711 0.00000 0.00004 0.00000 0.00004 3.13716 D16 0.02108 0.00000 0.00052 0.00000 0.00052 0.02160 D17 -0.00109 0.00000 -0.00007 0.00000 -0.00007 -0.00117 D18 -3.07456 0.00000 0.00024 0.00000 0.00024 -3.07431 D19 3.11456 0.00000 -0.00056 0.00000 -0.00056 3.11400 D20 0.04110 0.00001 -0.00025 0.00000 -0.00025 0.04085 D21 0.09333 0.00001 -0.00199 0.00000 -0.00199 0.09134 D22 -3.04895 0.00001 -0.00210 0.00000 -0.00210 -3.05105 D23 -3.02170 0.00000 -0.00149 0.00000 -0.00149 -3.02319 D24 0.11921 0.00001 -0.00160 0.00000 -0.00160 0.11761 D25 0.00372 0.00000 0.00005 0.00000 0.00005 0.00377 D26 -3.13346 0.00000 -0.00004 0.00000 -0.00004 -3.13350 D27 3.08021 0.00000 -0.00023 0.00000 -0.00023 3.07998 D28 -0.05697 0.00000 -0.00033 0.00000 -0.00033 -0.05729 D29 -1.35616 -0.00001 0.00308 0.00000 0.00308 -1.35308 D30 1.85119 -0.00001 0.00338 0.00000 0.00338 1.85457 D31 -3.12711 0.00000 -0.00031 0.00000 -0.00031 -3.12741 D32 0.01514 -0.00001 -0.00020 0.00000 -0.00020 0.01494 D33 -0.13284 0.00000 -0.00052 0.00000 -0.00052 -0.13336 D34 3.01874 0.00001 -0.00148 0.00000 -0.00148 3.01726 D35 2.91484 0.00000 -0.01842 0.00000 -0.01842 2.89643 D36 -1.28228 0.00000 -0.02024 0.00000 -0.02024 -1.30252 D37 0.77195 0.00001 -0.01991 0.00000 -0.01991 0.75204 D38 -0.21617 0.00000 -0.01944 0.00000 -0.01944 -0.23561 D39 1.86989 0.00000 -0.02126 0.00000 -0.02126 1.84863 D40 -2.35906 0.00001 -0.02093 0.00000 -0.02093 -2.38000 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.030007 0.001800 NO RMS Displacement 0.006166 0.001200 NO Predicted change in Energy=-3.307458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 05:01:46 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940474 -2.318700 0.101798 2 6 0 -2.796850 -1.258140 -0.243738 3 6 0 -2.303515 0.052572 -0.272065 4 6 0 -0.949995 0.337750 0.031164 5 6 0 -0.102621 -0.749444 0.373201 6 6 0 -0.595502 -2.062584 0.409654 7 6 0 -0.454355 1.748935 0.019933 8 8 0 -1.450083 2.641053 -0.188224 9 8 0 0.710106 2.099309 0.177894 10 8 0 1.217664 -0.555477 0.761486 11 6 0 2.165108 -0.290355 -0.211965 12 8 0 1.916797 -0.353732 -1.398439 13 6 0 3.481364 0.056354 0.423839 14 1 0 -2.318201 -3.352089 0.131863 15 1 0 -3.851843 -1.452279 -0.487610 16 1 0 -2.969855 0.885554 -0.533951 17 1 0 0.091471 -2.875340 0.686744 18 1 0 -1.036805 3.534539 -0.193598 19 1 0 4.285671 0.019900 -0.331118 20 1 0 3.406993 1.084200 0.833845 21 1 0 3.704776 -0.623839 1.267728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406258 0.000000 3 C 2.427860 1.400767 0.000000 4 C 2.835977 2.456280 1.416083 0.000000 5 C 2.431858 2.810384 2.429719 1.420219 0.000000 6 C 1.403325 2.433102 2.802844 2.455712 1.403068 7 C 4.331387 3.820904 2.526322 1.495737 2.547629 8 O 4.992369 4.125600 2.726832 2.367155 3.691385 9 O 5.152685 4.873292 3.670627 2.424985 2.968848 10 O 3.676680 4.197682 3.719765 2.455599 1.389798 11 C 4.590037 5.055556 4.482165 3.187082 2.386582 12 O 4.581523 4.936574 4.386894 3.277256 2.715390 13 C 5.927978 6.448995 5.826588 4.457614 3.673802 14 H 1.100670 2.180551 3.428569 3.936628 3.426485 15 H 2.179775 1.100079 2.169875 3.448776 3.910453 16 H 3.425062 2.170157 1.098386 2.167782 3.423036 17 H 2.186507 3.438536 3.902299 3.440695 2.157641 18 H 5.929948 5.105884 3.706050 3.205857 4.421139 19 H 6.664935 7.197439 6.589532 5.257801 4.510550 20 H 6.380519 6.718289 5.907385 4.492752 3.986456 21 H 6.008394 6.705073 6.239235 4.911276 3.913083 6 7 8 9 10 6 C 0.000000 7 C 3.833991 0.000000 8 O 4.817880 1.353025 0.000000 9 O 4.368029 1.226247 2.256977 0.000000 10 O 2.383847 2.942085 4.270436 2.765155 0.000000 11 C 3.338888 3.327773 4.654388 2.824804 1.384033 12 O 3.535678 3.472082 4.665752 3.155684 2.279202 13 C 4.594664 4.303239 5.601291 3.451671 2.369110 14 H 2.169719 5.432025 6.064143 6.236225 4.551901 15 H 3.432392 4.695562 4.755361 5.819626 5.297584 16 H 3.901213 2.716607 2.347554 3.939801 4.614113 17 H 1.099674 4.703880 5.794182 5.038727 2.579857 18 H 5.646809 1.890298 0.984452 2.291199 4.766870 19 H 5.358296 5.057732 6.307911 4.167458 3.307191 20 H 5.109027 4.001791 5.201884 2.955320 2.736227 21 H 4.615048 4.948274 6.273108 4.191815 2.539031 11 12 13 14 15 11 C 0.000000 12 O 1.213835 0.000000 13 C 1.502326 2.436542 0.000000 14 H 5.439898 5.409914 6.733327 0.000000 15 H 6.134310 5.942527 7.542059 2.518945 0.000000 16 H 5.277716 5.114933 6.574433 4.338846 2.499103 17 H 3.433627 3.746773 4.489468 2.518273 4.353612 18 H 4.988227 5.029321 5.735230 7.012385 5.734042 19 H 2.146449 2.624945 1.103720 7.429386 8.271091 20 H 2.127298 3.044901 1.109101 7.276763 7.801966 21 H 2.161314 3.221532 1.106671 6.708933 7.801924 16 17 18 19 20 16 H 0.000000 17 H 5.000614 0.000000 18 H 3.296914 6.567691 0.000000 19 H 7.309799 5.197093 6.379683 0.000000 20 H 6.524914 5.166457 5.177561 1.806087 0.000000 21 H 7.076369 4.296833 6.473806 1.818831 1.787268 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327287 -1.939080 -0.051268 2 6 0 2.982074 -0.722762 0.212148 3 6 0 2.256948 0.475542 0.191952 4 6 0 0.867187 0.491987 -0.079314 5 6 0 0.226228 -0.748643 -0.338218 6 6 0 0.951159 -1.949860 -0.325998 7 6 0 0.120910 1.787565 -0.121487 8 8 0 0.940309 2.856384 0.008469 9 8 0 -1.091573 1.910477 -0.257351 10 8 0 -1.116142 -0.820355 -0.690978 11 6 0 -2.072542 -0.679345 0.299457 12 8 0 -1.788408 -0.631039 1.478580 13 6 0 -3.444982 -0.613987 -0.308096 14 1 0 2.887771 -2.886317 -0.042684 15 1 0 4.060320 -0.707540 0.429696 16 1 0 2.764836 1.429193 0.389568 17 1 0 0.418911 -2.888254 -0.539100 18 1 0 0.370025 3.658439 -0.016617 19 1 0 -4.210514 -0.754942 0.474394 20 1 0 -3.570753 0.386060 -0.770905 21 1 0 -3.559690 -1.368871 -1.109167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1191062 0.7423985 0.4918174 Leave Link 202 at Tue Nov 11 05:01:47 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1209354348 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2093 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7808 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.585 Ang**2 GePol: Cavity volume = 203.829 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 453 Leave Link 301 at Tue Nov 11 05:01:48 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70865576255 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 05:02:48 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 05:02:49 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585673736406 Leave Link 401 at Tue Nov 11 05:02:53 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13965D-09 Emax= 0.65443D-09 E= -648.291808196743 DIIS: error= 4.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291808196743 IErMin= 1 ErrMin= 4.91D-04 ErrMax= 4.91D-04 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=2.71D-03 OVMax= 3.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.85D-05 CP: 1.00D+00 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16277D-09 Emax= 0.85945D-09 E= -648.291888060534 Delta-E= -0.000079863791 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291888060534 IErMin= 2 ErrMin= 6.94D-05 ErrMax= 6.94D-05 EMaxC= 1.00D-01 BMatC= 8.44D-07 BMatP= 4.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01 0.987D+00 Coeff: 0.134D-01 0.987D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=7.66D-04 DE=-7.99D-05 OVMax= 9.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 9.62D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16648D-09 Emax= 0.86370D-09 E= -648.291884522888 Delta-E= 0.000003537646 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291888060534 IErMin= 2 ErrMin= 6.94D-05 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 5.33D-06 BMatP= 8.44D-07 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01 Coeff-Com: -0.408D-02 0.727D+00 0.277D+00 Coeff-En: 0.000D+00 0.807D+00 0.193D+00 Coeff: -0.171D-02 0.774D+00 0.228D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.50D-06 MaxDP=4.97D-04 DE= 3.54D-06 OVMax= 6.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 9.77D-01 3.99D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10413D-09 Emax= 0.59041D-09 E= -648.291888653847 Delta-E= -0.000004130959 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291888653847 IErMin= 4 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 9.75D-08 BMatP= 8.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.264D+00 0.820D-02 0.729D+00 Coeff: -0.114D-02 0.264D+00 0.820D-02 0.729D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=7.32D-05 DE=-4.13D-06 OVMax= 6.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.43D-07 CP: 1.00D+00 9.83D-01 3.02D-01 7.29D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16053D-09 Emax= 0.86699D-09 E= -648.291888725348 Delta-E= -0.000000071501 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291888725348 IErMin= 5 ErrMin= 4.10D-06 ErrMax= 4.10D-06 EMaxC= 1.00D-01 BMatC= 6.32D-09 BMatP= 9.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-03 0.149D+00-0.286D-02 0.468D+00 0.386D+00 Coeff: -0.589D-03 0.149D+00-0.286D-02 0.468D+00 0.386D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=1.57D-05 DE=-7.15D-08 OVMax= 1.87D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 9.83D-01 3.03D-01 7.59D-01 4.05D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15994D-09 Emax= 0.84954D-09 E= -648.291888730217 Delta-E= -0.000000004869 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291888730217 IErMin= 6 ErrMin= 5.74D-07 ErrMax= 5.74D-07 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 6.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.270D-01-0.263D-02 0.970D-01 0.165D+00 0.713D+00 Coeff: -0.116D-03 0.270D-01-0.263D-02 0.970D-01 0.165D+00 0.713D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.05D-08 MaxDP=4.51D-06 DE=-4.87D-09 OVMax= 6.94D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.44D-08 CP: 1.00D+00 9.83D-01 3.02D-01 7.60D-01 4.46D-01 CP: 6.78D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22295D-09 Emax= 0.85016D-09 E= -648.291888730187 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 8.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -648.291888730217 IErMin= 6 ErrMin= 5.74D-07 ErrMax= 8.82D-07 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-04 0.507D-02-0.164D-02 0.249D-01 0.851D-01 0.546D+00 Coeff-Com: 0.340D+00 Coeff: -0.330D-04 0.507D-02-0.164D-02 0.249D-01 0.851D-01 0.546D+00 Coeff: 0.340D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=3.07D-06 DE= 2.98D-11 OVMax= 4.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 9.83D-01 3.02D-01 7.60D-01 4.54D-01 CP: 7.88D-01 3.83D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13289D-09 Emax= 0.91361D-09 E= -648.291888730286 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291888730286 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 5.00D-12 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.119D-02-0.803D-03 0.847D-02 0.413D-01 0.292D+00 Coeff-Com: 0.213D+00 0.445D+00 Coeff: -0.124D-04 0.119D-02-0.803D-03 0.847D-02 0.413D-01 0.292D+00 Coeff: 0.213D+00 0.445D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=4.74D-07 DE=-9.86D-11 OVMax= 5.51D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 5.71D-09 CP: 1.00D+00 9.83D-01 3.02D-01 7.60D-01 4.57D-01 CP: 7.89D-01 3.96D-01 4.65D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19570D-09 Emax= 0.90495D-09 E= -648.291888730406 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291888730406 IErMin= 9 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 5.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-05 0.150D-03-0.260D-03 0.215D-02 0.145D-01 0.108D+00 Coeff-Com: 0.822D-01 0.252D+00 0.541D+00 Coeff: -0.356D-05 0.150D-03-0.260D-03 0.215D-02 0.145D-01 0.108D+00 Coeff: 0.822D-01 0.252D+00 0.541D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=1.26D-07 DE=-1.20D-10 OVMax= 2.31D-07 QIter: Polarization charges converged after 11 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20635D-09 Emax= 0.92258D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291888730 A.U. after 9 cycles Convg = 0.3151D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417323684807D+02 PE=-3.072261994444D+03 EE= 1.003116801798D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272851 (a.u.) = -648.291889 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277344 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.63 -0.023 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.14 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.07 0.157 -3.14 2.33 -1.53 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.27 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291888730 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 05:06:24 2003, MaxMem= 12582912 cpu: 210.5 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 05:06:46 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 05:06:46 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 05:07:16 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36669121D-01-6.64097831D-02-7.18129883D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009952 -0.000009975 0.000007933 2 6 0.000000798 0.000003776 0.000002877 3 6 -0.000008868 -0.000002076 -0.000018419 4 6 0.000011396 0.000013259 0.000033341 5 6 -0.000045444 -0.000002662 -0.000019935 6 6 0.000022940 0.000000508 -0.000005464 7 6 0.000030051 -0.000022116 0.000005084 8 8 -0.000050200 0.000007899 0.000010250 9 8 0.000010881 -0.000003446 -0.000029029 10 8 0.000011197 0.000055128 0.000039795 11 6 0.000013093 -0.000019866 -0.000013438 12 8 0.000007749 -0.000018566 -0.000015156 13 6 -0.000014944 -0.000021390 0.000002194 14 1 0.000013851 0.000009748 0.000003112 15 1 0.000001205 0.000000263 0.000010198 16 1 -0.000000299 -0.000004591 0.000005981 17 1 -0.000001061 -0.000000930 0.000005674 18 1 0.000001092 -0.000005916 0.000002317 19 1 -0.000004458 0.000015163 -0.000010445 20 1 0.000004795 0.000007667 0.000001814 21 1 0.000006178 -0.000001876 -0.000018684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055128 RMS 0.000017096 Leave Link 716 at Tue Nov 11 05:07:16 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045739 RMS 0.000012933 Search for a local minimum. Step number 37 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 29 32 31 34 36 37 Eigenvalues --- 0.00023 0.00391 0.00807 0.01614 0.02004 Eigenvalues --- 0.02053 0.02127 0.02139 0.02141 0.02172 Eigenvalues --- 0.02240 0.02378 0.03676 0.05133 0.06244 Eigenvalues --- 0.07174 0.07649 0.08482 0.14448 0.15226 Eigenvalues --- 0.15844 0.15976 0.16013 0.16145 0.16189 Eigenvalues --- 0.16473 0.19900 0.22006 0.22774 0.23688 Eigenvalues --- 0.24451 0.26020 0.28317 0.29073 0.31236 Eigenvalues --- 0.33591 0.34147 0.34209 0.34518 0.34967 Eigenvalues --- 0.34972 0.35364 0.36053 0.39497 0.40663 Eigenvalues --- 0.42369 0.44312 0.44950 0.46302 0.46874 Eigenvalues --- 0.47668 0.51727 0.53923 0.63159 0.82159 Eigenvalues --- 0.93599 1.143481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.64125774D-06. Quartic linear search produced a step of 0.43873. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.00929772 RMS(Int)= 0.00009528 Iteration 2 RMS(Cart)= 0.00009873 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65744 0.00000 0.00000 -0.00003 -0.00003 2.65742 R2 2.65190 0.00000 0.00000 0.00006 0.00006 2.65196 R3 2.07996 -0.00001 0.00000 -0.00019 -0.00019 2.07978 R4 2.64707 -0.00001 0.00000 0.00004 0.00004 2.64710 R5 2.07885 0.00000 0.00000 -0.00003 -0.00003 2.07882 R6 2.67601 0.00001 0.00000 0.00000 0.00000 2.67601 R7 2.07565 0.00000 0.00000 -0.00004 -0.00004 2.07561 R8 2.68382 -0.00001 0.00000 -0.00030 -0.00030 2.68353 R9 2.82653 -0.00002 0.00000 -0.00009 -0.00009 2.82644 R10 2.65141 -0.00001 0.00000 -0.00020 -0.00020 2.65122 R11 2.62634 0.00003 0.00000 0.00057 0.00057 2.62691 R12 2.07808 0.00000 0.00000 -0.00003 -0.00003 2.07805 R13 2.55685 0.00003 0.00000 0.00053 0.00053 2.55737 R14 2.31727 0.00001 0.00000 -0.00014 -0.00014 2.31713 R15 1.86034 0.00000 0.00000 -0.00011 -0.00011 1.86023 R16 2.61544 0.00001 0.00000 -0.00072 -0.00072 2.61472 R17 2.29382 0.00001 0.00000 0.00023 0.00023 2.29404 R18 2.83899 -0.00001 0.00000 0.00023 0.00023 2.83922 R19 2.08573 0.00000 0.00000 0.00005 0.00005 2.08578 R20 2.09590 0.00001 0.00000 0.00013 0.00013 2.09602 R21 2.09131 -0.00001 0.00000 -0.00018 -0.00018 2.09112 A1 2.09430 0.00000 0.00000 0.00002 0.00002 2.09432 A2 2.10110 0.00001 0.00000 0.00030 0.00030 2.10140 A3 2.08779 -0.00001 0.00000 -0.00032 -0.00032 2.08746 A4 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A5 2.10063 0.00000 0.00000 0.00002 0.00002 2.10065 A6 2.09255 0.00000 0.00000 -0.00002 -0.00002 2.09254 A7 2.11851 0.00000 0.00000 -0.00007 -0.00007 2.11844 A8 2.09529 0.00000 0.00000 -0.00002 -0.00002 2.09528 A9 2.06938 0.00000 0.00000 0.00009 0.00009 2.06947 A10 2.05748 0.00000 0.00000 -0.00003 -0.00003 2.05745 A11 2.10032 -0.00002 0.00000 0.00009 0.00009 2.10041 A12 2.12508 0.00002 0.00000 -0.00004 -0.00004 2.12504 A13 2.10960 0.00000 0.00000 0.00023 0.00023 2.10983 A14 2.12616 0.00002 0.00000 -0.00056 -0.00056 2.12560 A15 2.04550 -0.00003 0.00000 0.00029 0.00029 2.04580 A16 2.09646 0.00000 0.00000 -0.00015 -0.00015 2.09631 A17 2.11662 0.00000 0.00000 -0.00007 -0.00007 2.11654 A18 2.07010 0.00000 0.00000 0.00022 0.00022 2.07032 A19 1.95991 -0.00004 0.00000 -0.00042 -0.00042 1.95949 A20 2.19356 0.00001 0.00000 0.00008 0.00008 2.19364 A21 2.12971 0.00002 0.00000 0.00034 0.00034 2.13005 A22 1.86536 -0.00001 0.00000 -0.00015 -0.00015 1.86521 A23 2.07207 0.00001 0.00000 -0.00026 -0.00026 2.07181 A24 2.13821 0.00002 0.00000 0.00015 0.00015 2.13836 A25 1.92443 -0.00001 0.00000 0.00043 0.00043 1.92486 A26 2.22050 0.00000 0.00000 -0.00057 -0.00057 2.21994 A27 1.91916 0.00000 0.00000 -0.00035 -0.00035 1.91881 A28 1.88765 0.00001 0.00000 -0.00039 -0.00038 1.88726 A29 1.93665 0.00000 0.00000 0.00087 0.00087 1.93752 A30 1.90957 -0.00001 0.00000 -0.00081 -0.00081 1.90876 A31 1.93283 0.00000 0.00000 0.00039 0.00039 1.93322 A32 1.87679 0.00000 0.00000 0.00026 0.00026 1.87705 D1 -0.00588 0.00000 0.00000 0.00007 0.00007 -0.00582 D2 3.14001 0.00000 0.00000 -0.00004 -0.00004 3.13996 D3 3.13668 0.00000 0.00000 0.00016 0.00016 3.13684 D4 -0.00062 0.00000 0.00000 0.00005 0.00005 -0.00056 D5 -0.00023 0.00000 0.00000 -0.00042 -0.00042 -0.00065 D6 3.13693 0.00000 0.00000 -0.00036 -0.00036 3.13657 D7 3.14040 0.00000 0.00000 -0.00052 -0.00052 3.13989 D8 -0.00563 0.00000 0.00000 -0.00045 -0.00045 -0.00608 D9 0.00861 0.00000 0.00000 0.00026 0.00026 0.00887 D10 -3.13361 0.00000 0.00000 -0.00010 -0.00010 -3.13370 D11 -3.13726 0.00000 0.00000 0.00037 0.00037 -3.13689 D12 0.00371 0.00000 0.00000 0.00001 0.00001 0.00372 D13 -0.00505 0.00000 0.00000 -0.00022 -0.00022 -0.00527 D14 -3.12061 0.00000 0.00000 -0.00133 -0.00133 -3.12194 D15 3.13716 0.00000 0.00000 0.00013 0.00013 3.13729 D16 0.02160 0.00000 0.00000 -0.00098 -0.00098 0.02061 D17 -0.00117 0.00000 0.00000 -0.00014 -0.00014 -0.00131 D18 -3.07431 0.00001 0.00000 0.00056 0.00055 -3.07376 D19 3.11400 0.00000 0.00000 0.00099 0.00099 3.11499 D20 0.04085 0.00001 0.00000 0.00168 0.00169 0.04254 D21 0.09134 0.00003 0.00001 0.00579 0.00580 0.09714 D22 -3.05105 0.00003 0.00001 0.00652 0.00653 -3.04452 D23 -3.02319 0.00003 0.00001 0.00464 0.00464 -3.01855 D24 0.11761 0.00002 0.00001 0.00537 0.00537 0.12298 D25 0.00377 0.00000 0.00000 0.00046 0.00046 0.00423 D26 -3.13350 0.00000 0.00000 0.00040 0.00040 -3.13310 D27 3.07998 0.00000 0.00000 -0.00024 -0.00024 3.07974 D28 -0.05729 0.00000 0.00000 -0.00030 -0.00029 -0.05759 D29 -1.35308 -0.00005 -0.00001 -0.00819 -0.00820 -1.36127 D30 1.85457 -0.00004 -0.00001 -0.00751 -0.00753 1.84704 D31 -3.12741 0.00000 0.00000 -0.00060 -0.00060 -3.12801 D32 0.01494 0.00000 0.00000 -0.00130 -0.00130 0.01364 D33 -0.13336 0.00000 0.00000 0.00442 0.00442 -0.12894 D34 3.01726 0.00001 0.00001 0.00325 0.00326 3.02052 D35 2.89643 0.00001 0.00007 -0.01777 -0.01770 2.87872 D36 -1.30252 0.00000 0.00008 -0.01920 -0.01912 -1.32164 D37 0.75204 0.00001 0.00008 -0.01862 -0.01854 0.73349 D38 -0.23561 0.00001 0.00008 -0.01901 -0.01893 -0.25454 D39 1.84863 0.00001 0.00008 -0.02043 -0.02035 1.82828 D40 -2.38000 0.00002 0.00008 -0.01986 -0.01978 -2.39977 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.049679 0.001800 NO RMS Displacement 0.009300 0.001200 NO Predicted change in Energy=-3.788285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 05:07:16 2003, MaxMem= 12582912 cpu: 0.4 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938346 -2.318407 0.099253 2 6 0 -2.796048 -1.258601 -0.245246 3 6 0 -2.304501 0.052842 -0.271727 4 6 0 -0.951395 0.339366 0.032075 5 6 0 -0.102840 -0.747065 0.372952 6 6 0 -0.593826 -2.060841 0.408016 7 6 0 -0.457078 1.750968 0.021225 8 8 0 -1.455213 2.642377 -0.180136 9 8 0 0.707867 2.102090 0.173269 10 8 0 1.217143 -0.551076 0.762329 11 6 0 2.165843 -0.292696 -0.211172 12 8 0 1.918190 -0.359277 -1.397731 13 6 0 3.482858 0.053309 0.423736 14 1 0 -2.314283 -3.352385 0.127805 15 1 0 -3.850645 -1.453872 -0.489849 16 1 0 -2.971872 0.885200 -0.532885 17 1 0 0.093997 -2.873013 0.684638 18 1 0 -1.043097 3.536336 -0.185255 19 1 0 4.289834 -0.006389 -0.326923 20 1 0 3.417249 1.090422 0.811479 21 1 0 3.696011 -0.611102 1.282589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406244 0.000000 3 C 2.427863 1.400786 0.000000 4 C 2.835902 2.456247 1.416082 0.000000 5 C 2.431689 2.810197 2.429562 1.420061 0.000000 6 C 1.403356 2.433130 2.802875 2.455642 1.402963 7 C 4.331287 3.820902 2.526345 1.495689 2.547423 8 O 4.992079 4.125495 2.726788 2.367008 3.690953 9 O 5.152544 4.873071 3.670394 2.424929 2.968973 10 O 3.676988 4.197797 3.719672 2.455343 1.390101 11 C 4.587399 5.055145 4.484086 3.189959 2.386330 12 O 4.577337 4.935691 4.389629 3.281305 2.714822 13 C 5.926194 6.449287 5.828995 4.460697 3.674289 14 H 1.100570 2.180641 3.428599 3.936452 3.426116 15 H 2.179759 1.100062 2.169868 3.448733 3.910249 16 H 3.425036 2.170145 1.098366 2.167820 3.422890 17 H 2.186477 3.438513 3.902314 3.440648 2.157672 18 H 5.929623 5.105669 3.705853 3.205660 4.420769 19 H 6.657122 7.196140 6.594832 5.264874 4.509324 20 H 6.388252 6.726041 5.915093 4.500733 3.994957 21 H 6.005094 6.700774 6.234008 4.905666 3.908605 6 7 8 9 10 6 C 0.000000 7 C 3.833822 0.000000 8 O 4.817486 1.353303 0.000000 9 O 4.368009 1.226173 2.257370 0.000000 10 O 2.384227 2.941369 4.269410 2.765075 0.000000 11 C 3.335491 3.333209 4.661294 2.829927 1.383652 12 O 3.530760 3.479722 4.676784 3.160894 2.279059 13 C 4.592301 4.308962 5.608250 3.458440 2.369259 14 H 2.169464 5.431830 6.063827 6.235924 4.552024 15 H 3.432410 4.695581 4.755341 5.819331 5.297685 16 H 3.901224 2.716759 2.347841 3.939537 4.613926 17 H 1.099657 4.703722 5.793739 5.038848 2.580482 18 H 5.646433 1.890395 0.984392 2.291610 4.765871 19 H 5.348929 5.073725 6.327959 4.186450 3.305236 20 H 5.116831 4.008894 5.208910 2.961678 2.745431 21 H 4.611868 4.941514 6.265764 4.185810 2.533587 11 12 13 14 15 11 C 0.000000 12 O 1.213955 0.000000 13 C 1.502450 2.436422 0.000000 14 H 5.435819 5.403682 6.730020 0.000000 15 H 6.133849 5.941535 7.542313 2.519178 0.000000 16 H 5.280819 5.119510 6.578047 4.338901 2.499070 17 H 3.428273 3.739360 4.485065 2.517870 4.353571 18 H 4.995943 5.041340 5.743397 7.012018 5.733871 19 H 2.146325 2.625996 1.103749 7.417333 8.269773 20 H 2.127169 3.037995 1.109167 7.283982 7.809555 21 H 2.161971 3.226171 1.106574 6.706101 7.797680 16 17 18 19 20 16 H 0.000000 17 H 5.000608 0.000000 18 H 3.296899 6.567302 0.000000 19 H 7.319134 5.181297 6.403993 0.000000 20 H 6.532250 5.173868 5.183691 1.805646 0.000000 21 H 7.070752 4.295148 6.466448 1.819019 1.787411 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318578 -1.946884 -0.051875 2 6 0 2.978706 -0.733742 0.212774 3 6 0 2.259052 0.467883 0.192818 4 6 0 0.869517 0.490701 -0.079137 5 6 0 0.223282 -0.746764 -0.339202 6 6 0 0.942599 -1.951237 -0.327684 7 6 0 0.128664 1.789393 -0.119399 8 8 0 0.953847 2.854683 0.005740 9 8 0 -1.083875 1.917451 -0.249209 10 8 0 -1.119389 -0.811489 -0.693357 11 6 0 -2.075397 -0.676053 0.297704 12 8 0 -1.791239 -0.634106 1.477188 13 6 0 -3.448181 -0.605903 -0.308842 14 1 0 2.874370 -2.896767 -0.043415 15 1 0 4.056816 -0.723562 0.431202 16 1 0 2.771128 1.419048 0.391488 17 1 0 0.406393 -2.887059 -0.542076 18 1 0 0.387219 3.659287 -0.018209 19 1 0 -4.212738 -0.769360 0.470258 20 1 0 -3.580435 0.404113 -0.747738 21 1 0 -3.558419 -1.342384 -1.127347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1179805 0.7423645 0.4915310 Leave Link 202 at Tue Nov 11 05:07:17 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0083578248 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2089 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7771 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.711 Ang**2 GePol: Cavity volume = 203.840 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 455 Leave Link 301 at Tue Nov 11 05:07:18 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70854580233 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 05:08:18 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 05:08:19 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585054180152 Leave Link 401 at Tue Nov 11 05:08:22 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 44 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21131D-09 Emax= 0.85530D-09 E= -648.291649837616 DIIS: error= 6.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291649837616 IErMin= 1 ErrMin= 6.62D-04 ErrMax= 6.62D-04 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.83D-05 MaxDP=3.79D-03 OVMax= 4.23D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.83D-05 CP: 1.00D+00 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17110D-09 Emax= 0.94704D-09 E= -648.291882274444 Delta-E= -0.000232436829 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291882274444 IErMin= 2 ErrMin= 8.59D-05 ErrMax= 8.59D-05 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-02 0.992D+00 Coeff: 0.812D-02 0.992D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=9.82D-04 DE=-2.32D-04 OVMax= 1.21D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 9.73D-01 QIter: Polarization charges converged after 32 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18546D-09 Emax= 0.70576D-09 E= -648.291875503787 Delta-E= 0.000006770657 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291882274444 IErMin= 2 ErrMin= 8.59D-05 ErrMax= 2.41D-04 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 2.13D-06 IDIUse=3 WtCom= 3.92D-01 WtEn= 6.08D-01 Coeff-Com: -0.382D-02 0.706D+00 0.298D+00 Coeff-En: 0.000D+00 0.791D+00 0.209D+00 Coeff: -0.150D-02 0.758D+00 0.244D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=6.78D-04 DE= 6.77D-06 OVMax= 8.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.06D-06 CP: 1.00D+00 9.81D-01 4.00D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17054D-09 Emax= 0.71523D-09 E= -648.291883802038 Delta-E= -0.000008298250 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291883802038 IErMin= 4 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-03 0.263D+00 0.528D-01 0.685D+00 Coeff: -0.815D-03 0.263D+00 0.528D-01 0.685D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=5.68D-05 DE=-8.30D-06 OVMax= 7.14D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 9.85D-01 3.28D-01 6.71D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14129D-09 Emax= 0.63206D-09 E= -648.291883891828 Delta-E= -0.000000089791 Rises=F Damp=F DIIS: error= 7.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291883891828 IErMin= 5 ErrMin= 7.38D-06 ErrMax= 7.38D-06 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-03 0.151D+00 0.261D-01 0.446D+00 0.377D+00 Coeff: -0.364D-03 0.151D+00 0.261D-01 0.446D+00 0.377D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=3.36D-05 DE=-8.98D-08 OVMax= 3.44D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 9.85D-01 3.29D-01 7.02D-01 4.41D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.23225D-09 Emax= 0.93750D-09 E= -648.291883909282 Delta-E= -0.000000017453 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291883909282 IErMin= 6 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 8.92D-10 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.506D-01 0.807D-02 0.158D+00 0.197D+00 0.587D+00 Coeff: -0.126D-03 0.506D-01 0.807D-02 0.158D+00 0.197D+00 0.587D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=8.71D-06 DE=-1.75D-08 OVMax= 1.45D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 9.85D-01 3.30D-01 7.06D-01 4.66D-01 CP: 5.87D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13029D-09 Emax= 0.47228D-09 E= -648.291883909620 Delta-E= -0.000000000339 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291883909620 IErMin= 6 ErrMin= 1.45D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 5.59D-10 BMatP= 8.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-04 0.105D-01 0.134D-02 0.376D-01 0.807D-01 0.460D+00 Coeff-Com: 0.410D+00 Coeff: -0.336D-04 0.105D-01 0.134D-02 0.376D-01 0.807D-01 0.460D+00 Coeff: 0.410D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=5.68D-06 DE=-3.39D-10 OVMax= 7.86D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.85D-08 CP: 1.00D+00 9.85D-01 3.30D-01 7.06D-01 4.66D-01 CP: 7.14D-01 4.54D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13564D-09 Emax= 0.78937D-09 E= -648.291883910043 Delta-E= -0.000000000422 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291883910043 IErMin= 8 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 5.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.255D-02 0.175D-03 0.112D-01 0.363D-01 0.255D+00 Coeff-Com: 0.281D+00 0.414D+00 Coeff: -0.132D-04 0.255D-02 0.175D-03 0.112D-01 0.363D-01 0.255D+00 Coeff: 0.281D+00 0.414D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=1.49D-06 DE=-4.22D-10 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 9.85D-01 3.30D-01 7.05D-01 4.73D-01 CP: 7.25D-01 4.66D-01 4.53D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.23142D-09 Emax= 0.85862D-09 E= -648.291883910121 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291883910121 IErMin= 9 ErrMin= 5.25D-08 ErrMax= 5.25D-08 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 4.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-05 0.586D-03-0.117D-04 0.314D-02 0.136D-01 0.101D+00 Coeff-Com: 0.120D+00 0.220D+00 0.541D+00 Coeff: -0.462D-05 0.586D-03-0.117D-04 0.314D-02 0.136D-01 0.101D+00 Coeff: 0.120D+00 0.220D+00 0.541D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=3.16D-07 DE=-7.82D-11 OVMax= 5.76D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17250D-09 Emax= 0.75604D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291883910 A.U. after 9 cycles Convg = 0.7790D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417326744764D+02 PE=-3.072036451962D+03 EE= 1.003003535750D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272829 (a.u.) = -648.291884 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277328 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.68 0.003 -0.12 1.60 -0.88 7 C7 6.56 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.16 0.113 -1.50 1.98 -1.15 10 O10 5.65 0.048 -0.41 1.03 -0.56 11 C11 3.26 -0.010 -0.01 0.77 -0.27 12 O12 14.33 0.158 -3.16 2.33 -1.53 13 C13 14.62 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.030 -0.08 0.93 -0.56 21 H21 5.31 -0.035 -0.24 0.93 -0.76 Added spheres: 45.07 0.034 -1.79 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291883910 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 05:12:00 2003, MaxMem= 12582912 cpu: 217.4 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 05:12:22 2003, MaxMem= 12582912 cpu: 21.9 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 05:12:23 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 05:12:52 2003, MaxMem= 12582912 cpu: 29.2 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.38377245D-01-6.72034967D-02-7.20963009D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057265 0.000023242 0.000005847 2 6 0.000016835 0.000003886 -0.000000959 3 6 -0.000014010 -0.000019948 -0.000006977 4 6 -0.000035107 0.000011670 0.000004777 5 6 0.000069625 0.000059591 0.000042265 6 6 -0.000002233 -0.000023899 -0.000025818 7 6 -0.000131600 0.000047224 -0.000107543 8 8 0.000097792 -0.000092353 0.000089512 9 8 0.000012952 0.000021823 0.000019726 10 8 -0.000111140 -0.000026827 0.000088434 11 6 0.000136925 0.000020267 -0.000083899 12 8 -0.000036188 -0.000037937 0.000022154 13 6 -0.000051886 -0.000085353 0.000010448 14 1 -0.000041708 -0.000038023 0.000007340 15 1 -0.000010668 -0.000002539 0.000011862 16 1 -0.000004702 0.000007476 0.000006561 17 1 0.000008886 -0.000006625 0.000008933 18 1 0.000021149 0.000047997 -0.000033356 19 1 0.000016070 0.000069890 -0.000021511 20 1 -0.000005686 0.000024489 -0.000008588 21 1 0.000007430 -0.000004052 -0.000029209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136925 RMS 0.000048991 Leave Link 716 at Tue Nov 11 05:12:52 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127227 RMS 0.000031285 Search for a local minimum. Step number 38 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 29 32 31 34 36 38 37 Trust test=-1.27D+01 RLast= 4.98D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99280. Iteration 1 RMS(Cart)= 0.00923322 RMS(Int)= 0.00009391 Iteration 2 RMS(Cart)= 0.00009728 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65742 0.00001 0.00003 0.00000 0.00003 2.65744 R2 2.65196 0.00000 -0.00006 0.00000 -0.00006 2.65190 R3 2.07978 0.00005 0.00019 0.00000 0.00019 2.07996 R4 2.64710 0.00000 -0.00004 0.00000 -0.00004 2.64707 R5 2.07882 0.00001 0.00003 0.00000 0.00003 2.07885 R6 2.67601 0.00001 0.00000 0.00000 0.00000 2.67601 R7 2.07561 0.00001 0.00004 0.00000 0.00004 2.07565 R8 2.68353 0.00004 0.00030 0.00000 0.00030 2.68382 R9 2.82644 0.00003 0.00009 0.00000 0.00009 2.82653 R10 2.65122 0.00003 0.00020 0.00000 0.00020 2.65141 R11 2.62691 -0.00005 -0.00057 0.00000 -0.00057 2.62634 R12 2.07805 0.00001 0.00003 0.00000 0.00003 2.07808 R13 2.55737 -0.00013 -0.00052 0.00000 -0.00052 2.55685 R14 2.31713 0.00002 0.00014 0.00000 0.00014 2.31727 R15 1.86023 0.00005 0.00011 0.00000 0.00011 1.86034 R16 2.61472 0.00009 0.00071 0.00000 0.00071 2.61544 R17 2.29404 -0.00002 -0.00023 0.00000 -0.00023 2.29382 R18 2.83922 -0.00004 -0.00023 0.00000 -0.00023 2.83899 R19 2.08578 0.00002 -0.00005 0.00000 -0.00005 2.08573 R20 2.09602 0.00002 -0.00013 0.00000 -0.00013 2.09590 R21 2.09112 -0.00001 0.00018 0.00000 0.00018 2.09130 A1 2.09432 0.00000 -0.00002 0.00000 -0.00002 2.09430 A2 2.10140 -0.00003 -0.00030 0.00000 -0.00030 2.10110 A3 2.08746 0.00003 0.00032 0.00000 0.00032 2.08779 A4 2.08999 0.00002 0.00000 0.00000 0.00000 2.08999 A5 2.10065 -0.00001 -0.00002 0.00000 -0.00002 2.10063 A6 2.09254 -0.00001 0.00002 0.00000 0.00002 2.09255 A7 2.11844 -0.00001 0.00007 0.00000 0.00007 2.11851 A8 2.09528 0.00001 0.00002 0.00000 0.00002 2.09529 A9 2.06947 0.00000 -0.00009 0.00000 -0.00009 2.06938 A10 2.05745 0.00000 0.00003 0.00000 0.00003 2.05748 A11 2.10041 0.00003 -0.00009 0.00000 -0.00009 2.10032 A12 2.12504 -0.00003 0.00004 0.00000 0.00004 2.12508 A13 2.10983 0.00000 -0.00023 0.00000 -0.00023 2.10960 A14 2.12560 0.00001 0.00055 0.00000 0.00055 2.12616 A15 2.04580 -0.00001 -0.00029 0.00000 -0.00029 2.04551 A16 2.09631 -0.00001 0.00015 0.00000 0.00015 2.09646 A17 2.11654 0.00001 0.00007 0.00000 0.00007 2.11661 A18 2.07032 0.00000 -0.00022 0.00000 -0.00022 2.07010 A19 1.95949 0.00007 0.00042 0.00000 0.00042 1.95991 A20 2.19364 -0.00002 -0.00008 0.00000 -0.00008 2.19356 A21 2.13005 -0.00005 -0.00033 0.00000 -0.00033 2.12972 A22 1.86521 0.00001 0.00015 0.00000 0.00015 1.86536 A23 2.07181 -0.00012 0.00026 0.00000 0.00026 2.07207 A24 2.13836 -0.00006 -0.00015 0.00000 -0.00015 2.13821 A25 1.92486 0.00002 -0.00042 0.00000 -0.00042 1.92444 A26 2.21994 0.00004 0.00056 0.00000 0.00056 2.22050 A27 1.91881 0.00003 0.00035 0.00000 0.00035 1.91916 A28 1.88726 -0.00003 0.00038 0.00000 0.00038 1.88764 A29 1.93752 0.00000 -0.00086 0.00000 -0.00086 1.93666 A30 1.90876 -0.00003 0.00080 0.00000 0.00080 1.90957 A31 1.93322 0.00001 -0.00039 0.00000 -0.00039 1.93283 A32 1.87705 0.00001 -0.00025 0.00000 -0.00025 1.87680 D1 -0.00582 0.00000 -0.00007 0.00000 -0.00007 -0.00588 D2 3.13996 0.00000 0.00004 0.00000 0.00004 3.14001 D3 3.13684 0.00000 -0.00016 0.00000 -0.00016 3.13668 D4 -0.00056 0.00000 -0.00005 0.00000 -0.00005 -0.00061 D5 -0.00065 0.00000 0.00042 0.00000 0.00042 -0.00023 D6 3.13657 0.00000 0.00036 0.00000 0.00036 3.13693 D7 3.13989 0.00001 0.00051 0.00000 0.00051 3.14040 D8 -0.00608 0.00000 0.00045 0.00000 0.00045 -0.00563 D9 0.00887 0.00000 -0.00025 0.00000 -0.00025 0.00861 D10 -3.13370 0.00000 0.00010 0.00000 0.00010 -3.13361 D11 -3.13689 0.00000 -0.00036 0.00000 -0.00036 -3.13726 D12 0.00372 0.00000 -0.00001 0.00000 -0.00001 0.00371 D13 -0.00527 -0.00001 0.00022 0.00000 0.00022 -0.00505 D14 -3.12194 -0.00001 0.00132 0.00000 0.00132 -3.12062 D15 3.13729 0.00000 -0.00013 0.00000 -0.00013 3.13716 D16 0.02061 -0.00001 0.00098 0.00000 0.00098 0.02159 D17 -0.00131 0.00001 0.00014 0.00000 0.00014 -0.00117 D18 -3.07376 -0.00001 -0.00055 0.00000 -0.00055 -3.07431 D19 3.11499 0.00002 -0.00099 0.00000 -0.00099 3.11401 D20 0.04254 0.00000 -0.00167 0.00000 -0.00167 0.04087 D21 0.09714 0.00003 -0.00576 0.00000 -0.00576 0.09138 D22 -3.04452 0.00000 -0.00648 0.00000 -0.00648 -3.05100 D23 -3.01855 0.00002 -0.00461 0.00000 -0.00461 -3.02316 D24 0.12298 -0.00001 -0.00533 0.00000 -0.00533 0.11765 D25 0.00423 -0.00001 -0.00046 0.00000 -0.00046 0.00378 D26 -3.13310 0.00000 -0.00040 0.00000 -0.00040 -3.13350 D27 3.07974 0.00001 0.00023 0.00000 0.00023 3.07998 D28 -0.05759 0.00001 0.00029 0.00000 0.00029 -0.05730 D29 -1.36127 0.00000 0.00814 0.00000 0.00814 -1.35313 D30 1.84704 -0.00001 0.00747 0.00000 0.00747 1.85451 D31 -3.12801 0.00001 0.00060 0.00000 0.00060 -3.12742 D32 0.01364 0.00004 0.00129 0.00000 0.00129 0.01493 D33 -0.12894 -0.00002 -0.00439 0.00000 -0.00439 -0.13333 D34 3.02052 -0.00005 -0.00324 0.00000 -0.00324 3.01728 D35 2.87872 0.00007 0.01757 0.00000 0.01757 2.89630 D36 -1.32164 0.00003 0.01898 0.00000 0.01898 -1.30266 D37 0.73349 0.00003 0.01841 0.00000 0.01841 0.75190 D38 -0.25454 0.00003 0.01880 0.00000 0.01880 -0.23575 D39 1.82828 0.00000 0.02020 0.00000 0.02020 1.84849 D40 -2.39977 0.00000 0.01963 0.00000 0.01963 -2.38014 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.049321 0.001800 NO RMS Displacement 0.009233 0.001200 NO Predicted change in Energy=-3.352466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 05:12:53 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940459 -2.318698 0.101780 2 6 0 -2.796845 -1.258144 -0.243749 3 6 0 -2.303522 0.052574 -0.272062 4 6 0 -0.950005 0.337761 0.031170 5 6 0 -0.102622 -0.749427 0.373199 6 6 0 -0.595490 -2.062572 0.409642 7 6 0 -0.454375 1.748950 0.019942 8 8 0 -1.450120 2.641063 -0.188165 9 8 0 0.710090 2.099329 0.177861 10 8 0 1.217660 -0.555445 0.761492 11 6 0 2.165113 -0.290372 -0.211959 12 8 0 1.916807 -0.353772 -1.398434 13 6 0 3.481375 0.056332 0.423838 14 1 0 -2.318173 -3.352091 0.131833 15 1 0 -3.851835 -1.452291 -0.487626 16 1 0 -2.969869 0.885552 -0.533943 17 1 0 0.091489 -2.875323 0.686729 18 1 0 -1.036851 3.534552 -0.193538 19 1 0 4.285702 0.019710 -0.331090 20 1 0 3.407066 1.084247 0.833684 21 1 0 3.704712 -0.623748 1.267836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406258 0.000000 3 C 2.427860 1.400767 0.000000 4 C 2.835976 2.456280 1.416083 0.000000 5 C 2.431856 2.810383 2.429717 1.420218 0.000000 6 C 1.403325 2.433102 2.802844 2.455712 1.403067 7 C 4.331386 3.820904 2.526323 1.495737 2.547628 8 O 4.992367 4.125599 2.726831 2.367154 3.691381 9 O 5.152684 4.873291 3.670626 2.424985 2.968849 10 O 3.676683 4.197683 3.719764 2.455597 1.389800 11 C 4.590018 5.055553 4.482179 3.187103 2.386581 12 O 4.581493 4.936567 4.386913 3.277285 2.715386 13 C 5.927965 6.448997 5.826605 4.457636 3.673806 14 H 1.100669 2.180552 3.428570 3.936627 3.426483 15 H 2.179775 1.100079 2.169875 3.448776 3.910451 16 H 3.425062 2.170157 1.098386 2.167782 3.423035 17 H 2.186506 3.438536 3.902299 3.440695 2.157641 18 H 5.929946 5.105882 3.706049 3.205855 4.421137 19 H 6.664879 7.197431 6.589571 5.257853 4.510542 20 H 6.380575 6.718345 5.907439 4.492809 3.986517 21 H 6.008369 6.705042 6.239197 4.911235 3.913051 6 7 8 9 10 6 C 0.000000 7 C 3.833990 0.000000 8 O 4.817877 1.353027 0.000000 9 O 4.368029 1.226247 2.256980 0.000000 10 O 2.383850 2.942080 4.270429 2.765154 0.000000 11 C 3.338864 3.327812 4.654438 2.824841 1.384030 12 O 3.535643 3.472137 4.665832 3.155721 2.279201 13 C 4.594647 4.303280 5.601342 3.451719 2.369111 14 H 2.169717 5.432024 6.064141 6.236222 4.551902 15 H 3.432392 4.695562 4.755360 5.819624 5.297585 16 H 3.901213 2.716608 2.347556 3.939799 4.614111 17 H 1.099674 4.703879 5.794179 5.038728 2.579861 18 H 5.646806 1.890298 0.984451 2.291202 4.766863 19 H 5.358229 5.057848 6.308056 4.167595 3.307177 20 H 5.109083 4.001841 5.201933 2.955364 2.736293 21 H 4.615024 4.948226 6.273055 4.191773 2.538992 11 12 13 14 15 11 C 0.000000 12 O 1.213836 0.000000 13 C 1.502327 2.436541 0.000000 14 H 5.439869 5.409869 6.733303 0.000000 15 H 6.134306 5.942520 7.542060 2.518946 0.000000 16 H 5.277738 5.114966 6.574459 4.338846 2.499103 17 H 3.433589 3.746719 4.489436 2.518270 4.353611 18 H 4.988282 5.029407 5.735289 7.012383 5.734041 19 H 2.146448 2.624953 1.103721 7.429300 8.271082 20 H 2.127297 3.044851 1.109101 7.276816 7.802020 21 H 2.161318 3.221565 1.106671 6.708912 7.801893 16 17 18 19 20 16 H 0.000000 17 H 5.000614 0.000000 18 H 3.296914 6.567688 0.000000 19 H 7.309866 5.196979 6.379859 0.000000 20 H 6.524966 5.166512 5.177603 1.806084 0.000000 21 H 7.076329 4.296819 6.473754 1.818832 1.787269 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327225 -1.939136 -0.051272 2 6 0 2.982050 -0.722841 0.212153 3 6 0 2.256963 0.475487 0.191958 4 6 0 0.867204 0.491978 -0.079313 5 6 0 0.226207 -0.748629 -0.338225 6 6 0 0.951098 -1.949870 -0.326011 7 6 0 0.120966 1.787578 -0.121471 8 8 0 0.940406 2.856372 0.008449 9 8 0 -1.091518 1.910528 -0.257292 10 8 0 -1.116165 -0.820291 -0.690996 11 6 0 -2.072563 -0.679322 0.299445 12 8 0 -1.788428 -0.631062 1.478570 13 6 0 -3.445005 -0.613929 -0.308101 14 1 0 2.887675 -2.886392 -0.042690 15 1 0 4.060295 -0.707655 0.429707 16 1 0 2.764881 1.429120 0.389582 17 1 0 0.418821 -2.888245 -0.539122 18 1 0 0.370149 3.658445 -0.016628 19 1 0 -4.210531 -0.755046 0.474367 20 1 0 -3.570822 0.386192 -0.770738 21 1 0 -3.559681 -1.368682 -1.109299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1190981 0.7423983 0.4918154 Leave Link 202 at Tue Nov 11 05:12:53 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1201253228 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2093 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7808 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.585 Ang**2 GePol: Cavity volume = 203.829 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 453 Leave Link 301 at Tue Nov 11 05:12:55 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70865500388 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 05:13:55 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 05:13:55 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585669812985 Leave Link 401 at Tue Nov 11 05:13:59 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12618D-09 Emax= 0.68350D-09 E= -648.291658048623 DIIS: error= 6.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291658048623 IErMin= 1 ErrMin= 6.57D-04 ErrMax= 6.57D-04 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.76D-05 MaxDP=3.75D-03 OVMax= 4.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.76D-05 CP: 1.00D+00 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12171D-09 Emax= 0.74389D-09 E= -648.291887149752 Delta-E= -0.000229101129 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291887149752 IErMin= 2 ErrMin= 8.28D-05 ErrMax= 8.28D-05 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 1.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-02 0.992D+00 Coeff: 0.776D-02 0.992D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=9.48D-04 DE=-2.29D-04 OVMax= 1.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 1.00D+00 9.73D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.95117D-10 Emax= 0.52056D-09 E= -648.291880660746 Delta-E= 0.000006489006 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291887149752 IErMin= 2 ErrMin= 8.28D-05 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 2.06D-06 IDIUse=3 WtCom= 3.95D-01 WtEn= 6.05D-01 Coeff-Com: -0.381D-02 0.705D+00 0.298D+00 Coeff-En: 0.000D+00 0.791D+00 0.209D+00 Coeff: -0.151D-02 0.757D+00 0.245D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.59D-04 DE= 6.49D-06 OVMax= 8.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.05D-06 CP: 1.00D+00 9.81D-01 4.00D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13218D-09 Emax= 0.80650D-09 E= -648.291888631832 Delta-E= -0.000007971086 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291888631832 IErMin= 4 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-03 0.263D+00 0.560D-01 0.682D+00 Coeff: -0.818D-03 0.263D+00 0.560D-01 0.682D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=5.88D-05 DE=-7.97D-06 OVMax= 7.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 9.85D-01 3.29D-01 6.62D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17511D-09 Emax= 0.75060D-09 E= -648.291888716150 Delta-E= -0.000000084318 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291888716150 IErMin= 5 ErrMin= 6.95D-06 ErrMax= 6.95D-06 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-03 0.151D+00 0.281D-01 0.441D+00 0.380D+00 Coeff: -0.364D-03 0.151D+00 0.281D-01 0.441D+00 0.380D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=3.01D-05 DE=-8.43D-08 OVMax= 3.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 9.85D-01 3.31D-01 6.96D-01 4.42D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17141D-09 Emax= 0.77875D-09 E= -648.291888733023 Delta-E= -0.000000016873 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291888733023 IErMin= 6 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 9.87D-10 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.528D-01 0.923D-02 0.163D+00 0.206D+00 0.569D+00 Coeff: -0.130D-03 0.528D-01 0.923D-02 0.163D+00 0.206D+00 0.569D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=8.54D-06 DE=-1.69D-08 OVMax= 1.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 9.85D-01 3.31D-01 7.01D-01 4.64D-01 CP: 5.69D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19001D-09 Emax= 0.78502D-09 E= -648.291888733337 Delta-E= -0.000000000314 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291888733337 IErMin= 7 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 9.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-04 0.110D-01 0.159D-02 0.388D-01 0.834D-01 0.441D+00 Coeff-Com: 0.424D+00 Coeff: -0.343D-04 0.110D-01 0.159D-02 0.388D-01 0.834D-01 0.441D+00 Coeff: 0.424D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=5.73D-06 DE=-3.14D-10 OVMax= 7.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.91D-08 CP: 1.00D+00 9.85D-01 3.31D-01 7.00D-01 4.66D-01 CP: 7.01D-01 4.66D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16250D-09 Emax= 0.97638D-09 E= -648.291888733711 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291888733711 IErMin= 8 ErrMin= 3.48D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.256D-02 0.218D-03 0.112D-01 0.373D-01 0.247D+00 Coeff-Com: 0.296D+00 0.406D+00 Coeff: -0.133D-04 0.256D-02 0.218D-03 0.112D-01 0.373D-01 0.247D+00 Coeff: 0.296D+00 0.406D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=1.61D-06 DE=-3.75D-10 OVMax= 1.26D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 9.85D-01 3.31D-01 6.99D-01 4.74D-01 CP: 7.09D-01 4.84D-01 4.49D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17650D-09 Emax= 0.78144D-09 E= -648.291888733703 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -648.291888733711 IErMin= 9 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-05 0.584D-03-0.347D-05 0.313D-02 0.138D-01 0.970D-01 Coeff-Com: 0.125D+00 0.208D+00 0.552D+00 Coeff: -0.460D-05 0.584D-03-0.347D-05 0.313D-02 0.138D-01 0.970D-01 Coeff: 0.125D+00 0.208D+00 0.552D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.50D-09 MaxDP=2.77D-07 DE= 7.84D-12 OVMax= 5.28D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17149D-09 Emax= 0.73881D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291888734 A.U. after 9 cycles Convg = 0.7496D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417323694528D+02 PE=-3.072260378572D+03 EE= 1.003115995063D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272851 (a.u.) = -648.291889 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277344 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.63 -0.023 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.14 0.112 -1.49 1.98 -1.15 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.07 0.157 -3.14 2.33 -1.53 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.27 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291888734 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 05:17:32 2003, MaxMem= 12582912 cpu: 212.4 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 05:17:54 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 05:17:54 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 05:18:24 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36677788D-01-6.64121956D-02-7.18152335D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009423 -0.000009771 0.000007946 2 6 0.000000898 0.000003845 0.000002841 3 6 -0.000008850 -0.000002104 -0.000018329 4 6 0.000011059 0.000013026 0.000033014 5 6 -0.000044600 -0.000002087 -0.000019366 6 6 0.000022838 0.000000383 -0.000005595 7 6 0.000028987 -0.000021593 0.000004387 8 8 -0.000049064 0.000007165 0.000010800 9 8 0.000010757 -0.000003313 -0.000028662 10 8 0.000010263 0.000054576 0.000040101 11 6 0.000013478 -0.000019579 -0.000014560 12 8 0.000007876 -0.000018629 -0.000014361 13 6 -0.000015130 -0.000021849 0.000002310 14 1 0.000013420 0.000009348 0.000003134 15 1 0.000001070 0.000000225 0.000010199 16 1 -0.000000319 -0.000004532 0.000005992 17 1 -0.000001000 -0.000000975 0.000005687 18 1 0.000001239 -0.000005529 0.000002061 19 1 -0.000004354 0.000015516 -0.000010517 20 1 0.000004660 0.000007762 0.000001701 21 1 0.000006194 -0.000001884 -0.000018782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054576 RMS 0.000016902 Leave Link 716 at Tue Nov 11 05:18:24 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045395 RMS 0.000012762 Search for a local minimum. Step number 39 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 29 32 31 34 36 38 39 Eigenvalues --- 0.00060 0.00371 0.00803 0.01641 0.02027 Eigenvalues --- 0.02049 0.02132 0.02141 0.02143 0.02177 Eigenvalues --- 0.02294 0.02402 0.03638 0.05196 0.06330 Eigenvalues --- 0.07156 0.07630 0.08507 0.14296 0.15194 Eigenvalues --- 0.15831 0.15973 0.16013 0.16110 0.16209 Eigenvalues --- 0.16511 0.19940 0.22008 0.22744 0.23706 Eigenvalues --- 0.24302 0.26111 0.28370 0.29369 0.31079 Eigenvalues --- 0.33696 0.34140 0.34227 0.34563 0.34969 Eigenvalues --- 0.34992 0.35409 0.36102 0.39609 0.41366 Eigenvalues --- 0.42484 0.44317 0.44990 0.46264 0.46603 Eigenvalues --- 0.47842 0.51853 0.54850 0.63693 0.85756 Eigenvalues --- 0.93063 1.168821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.19189343D-06. Quartic linear search produced a step of 0.07310. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.00612711 RMS(Int)= 0.00002310 Iteration 2 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65744 0.00000 0.00000 0.00001 0.00001 2.65745 R2 2.65190 0.00000 0.00000 0.00003 0.00003 2.65193 R3 2.07996 -0.00001 0.00000 -0.00013 -0.00013 2.07983 R4 2.64707 -0.00001 0.00000 0.00003 0.00003 2.64709 R5 2.07885 0.00000 0.00000 -0.00002 -0.00002 2.07883 R6 2.67601 0.00001 0.00000 0.00000 0.00000 2.67601 R7 2.07565 0.00000 0.00000 -0.00002 -0.00002 2.07563 R8 2.68382 -0.00001 0.00000 -0.00029 -0.00029 2.68353 R9 2.82653 -0.00002 0.00000 -0.00001 -0.00001 2.82652 R10 2.65141 -0.00001 0.00000 -0.00014 -0.00014 2.65127 R11 2.62634 0.00003 0.00000 0.00032 0.00032 2.62666 R12 2.07808 0.00000 0.00000 -0.00001 -0.00001 2.07807 R13 2.55685 0.00003 0.00000 0.00042 0.00042 2.55727 R14 2.31727 0.00001 0.00000 -0.00014 -0.00014 2.31713 R15 1.86034 0.00000 0.00000 -0.00007 -0.00007 1.86027 R16 2.61544 0.00001 0.00000 -0.00043 -0.00043 2.61501 R17 2.29382 0.00001 0.00000 0.00010 0.00010 2.29392 R18 2.83899 -0.00001 0.00000 0.00007 0.00007 2.83906 R19 2.08573 0.00000 0.00000 -0.00007 -0.00007 2.08566 R20 2.09590 0.00001 0.00000 -0.00027 -0.00027 2.09562 R21 2.09130 -0.00001 0.00000 0.00022 0.00022 2.09152 A1 2.09430 0.00000 0.00000 0.00002 0.00002 2.09432 A2 2.10110 0.00001 0.00000 0.00019 0.00019 2.10129 A3 2.08779 -0.00001 0.00000 -0.00021 -0.00021 2.08758 A4 2.08999 0.00000 0.00000 0.00005 0.00005 2.09004 A5 2.10063 0.00000 0.00000 -0.00002 -0.00002 2.10062 A6 2.09255 0.00000 0.00000 -0.00003 -0.00003 2.09253 A7 2.11851 0.00000 0.00000 -0.00013 -0.00013 2.11838 A8 2.09529 0.00000 0.00000 0.00003 0.00003 2.09532 A9 2.06938 0.00000 0.00000 0.00011 0.00011 2.06949 A10 2.05748 0.00000 0.00000 0.00001 0.00001 2.05749 A11 2.10032 -0.00002 0.00000 0.00027 0.00027 2.10059 A12 2.12508 0.00002 0.00000 -0.00025 -0.00025 2.12483 A13 2.10960 0.00000 0.00000 0.00023 0.00023 2.10983 A14 2.12616 0.00002 0.00000 -0.00080 -0.00080 2.12536 A15 2.04551 -0.00003 0.00000 0.00057 0.00057 2.04608 A16 2.09646 0.00000 0.00000 -0.00018 -0.00018 2.09628 A17 2.11661 0.00000 0.00000 -0.00005 -0.00005 2.11657 A18 2.07010 0.00000 0.00000 0.00023 0.00023 2.07033 A19 1.95991 -0.00003 0.00000 -0.00040 -0.00040 1.95951 A20 2.19356 0.00001 0.00000 0.00008 0.00008 2.19364 A21 2.12972 0.00002 0.00000 0.00032 0.00032 2.13004 A22 1.86536 -0.00001 0.00000 -0.00021 -0.00021 1.86515 A23 2.07207 0.00000 0.00000 -0.00079 -0.00079 2.07129 A24 2.13821 0.00002 0.00000 0.00004 0.00004 2.13825 A25 1.92444 -0.00001 0.00000 0.00001 0.00001 1.92444 A26 2.22050 0.00000 0.00000 -0.00005 -0.00006 2.22045 A27 1.91916 0.00000 0.00000 -0.00047 -0.00047 1.91869 A28 1.88764 0.00001 0.00000 0.00167 0.00167 1.88932 A29 1.93666 0.00000 0.00000 -0.00111 -0.00111 1.93555 A30 1.90957 -0.00001 0.00000 0.00107 0.00107 1.91063 A31 1.93283 0.00000 0.00000 -0.00067 -0.00067 1.93216 A32 1.87680 0.00000 0.00000 -0.00039 -0.00039 1.87640 D1 -0.00588 0.00000 0.00000 0.00008 0.00008 -0.00581 D2 3.14001 0.00000 0.00000 0.00004 0.00004 3.14004 D3 3.13668 0.00000 0.00000 0.00018 0.00018 3.13686 D4 -0.00061 0.00000 0.00000 0.00014 0.00014 -0.00047 D5 -0.00023 0.00000 0.00000 -0.00033 -0.00033 -0.00056 D6 3.13693 0.00000 0.00000 -0.00034 -0.00034 3.13659 D7 3.14040 0.00000 0.00000 -0.00043 -0.00043 3.13996 D8 -0.00563 0.00000 0.00000 -0.00044 -0.00044 -0.00607 D9 0.00861 0.00000 0.00000 0.00022 0.00022 0.00884 D10 -3.13361 0.00000 0.00000 -0.00005 -0.00005 -3.13366 D11 -3.13726 0.00000 0.00000 0.00027 0.00027 -3.13699 D12 0.00371 0.00000 0.00000 -0.00001 -0.00001 0.00370 D13 -0.00505 0.00000 0.00000 -0.00026 -0.00026 -0.00531 D14 -3.12062 0.00000 0.00000 -0.00145 -0.00145 -3.12207 D15 3.13716 0.00000 0.00000 0.00001 0.00001 3.13717 D16 0.02159 0.00000 0.00000 -0.00118 -0.00118 0.02041 D17 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00116 D18 -3.07431 0.00001 0.00000 0.00000 0.00000 -3.07431 D19 3.11401 0.00000 0.00000 0.00122 0.00122 3.11523 D20 0.04087 0.00001 0.00000 0.00121 0.00121 0.04208 D21 0.09138 0.00003 0.00000 0.00634 0.00635 0.09773 D22 -3.05100 0.00003 0.00000 0.00714 0.00715 -3.04385 D23 -3.02316 0.00003 0.00000 0.00511 0.00511 -3.01805 D24 0.11765 0.00002 0.00000 0.00590 0.00591 0.12356 D25 0.00378 0.00000 0.00000 0.00029 0.00029 0.00406 D26 -3.13350 0.00000 0.00000 0.00029 0.00029 -3.13321 D27 3.07998 0.00000 0.00000 0.00025 0.00025 3.08023 D28 -0.05730 0.00000 0.00000 0.00025 0.00025 -0.05704 D29 -1.35313 -0.00005 0.00000 -0.00980 -0.00980 -1.36294 D30 1.85451 -0.00004 0.00000 -0.00980 -0.00981 1.84470 D31 -3.12742 0.00000 0.00000 0.00016 0.00015 -3.12726 D32 0.01493 0.00000 0.00000 -0.00061 -0.00061 0.01432 D33 -0.13333 0.00000 0.00000 0.00375 0.00375 -0.12957 D34 3.01728 0.00001 0.00000 0.00460 0.00460 3.02188 D35 2.89630 0.00001 -0.00001 0.01693 0.01692 2.91322 D36 -1.30266 0.00000 -0.00001 0.01896 0.01895 -1.28371 D37 0.75190 0.00001 -0.00001 0.01886 0.01884 0.77075 D38 -0.23575 0.00001 -0.00001 0.01783 0.01782 -0.21793 D39 1.84849 0.00001 -0.00001 0.01985 0.01984 1.86833 D40 -2.38014 0.00002 -0.00001 0.01975 0.01974 -2.36040 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.021436 0.001800 NO RMS Displacement 0.006131 0.001200 NO Predicted change in Energy=-1.474618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 05:18:25 2003, MaxMem= 12582912 cpu: 0.4 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938006 -2.317506 0.101744 2 6 0 -2.795651 -1.258375 -0.245041 3 6 0 -2.304382 0.053132 -0.273192 4 6 0 -0.951559 0.340352 0.031227 5 6 0 -0.103060 -0.745366 0.374517 6 6 0 -0.593781 -2.059228 0.411134 7 6 0 -0.457173 1.751958 0.018482 8 8 0 -1.455160 2.643100 -0.184418 9 8 0 0.707755 2.103242 0.170265 10 8 0 1.216606 -0.548222 0.763921 11 6 0 2.165507 -0.293515 -0.210566 12 8 0 1.917987 -0.365085 -1.396794 13 6 0 3.482684 0.052716 0.423682 14 1 0 -2.313899 -3.351494 0.131556 15 1 0 -3.850043 -1.454249 -0.490072 16 1 0 -2.971724 0.884973 -0.536099 17 1 0 0.094007 -2.870845 0.689511 18 1 0 -1.042831 3.536972 -0.191398 19 1 0 4.284283 0.024656 -0.334452 20 1 0 3.407294 1.076063 0.844231 21 1 0 3.710995 -0.635092 1.260203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406262 0.000000 3 C 2.427907 1.400781 0.000000 4 C 2.835888 2.456202 1.416085 0.000000 5 C 2.431678 2.810173 2.429597 1.420065 0.000000 6 C 1.403343 2.433138 2.802949 2.455671 1.402990 7 C 4.331320 3.820998 2.526512 1.495731 2.547309 8 O 4.992258 4.125784 2.727085 2.367015 3.690838 9 O 5.152452 4.873069 3.670501 2.424961 2.968789 10 O 3.677013 4.197681 3.719487 2.455065 1.389971 11 C 4.586164 5.054229 4.483748 3.190040 2.385977 12 O 4.574522 4.933851 4.389281 3.281948 2.714182 13 C 5.924987 6.448537 5.828873 4.460859 3.673814 14 H 1.100598 2.180610 3.428613 3.936466 3.426185 15 H 2.179758 1.100069 2.169863 3.448704 3.910232 16 H 3.425097 2.170175 1.098374 2.167841 3.422931 17 H 2.186488 3.438542 3.902398 3.440688 2.157711 18 H 5.929771 5.105938 3.706122 3.205662 4.420616 19 H 6.662798 7.195806 6.589011 5.258083 4.510471 20 H 6.374938 6.716594 5.909168 4.494646 3.982565 21 H 6.006976 6.707510 6.245776 4.919481 3.917093 6 7 8 9 10 6 C 0.000000 7 C 3.833794 0.000000 8 O 4.817525 1.353248 0.000000 9 O 4.367857 1.226171 2.257309 0.000000 10 O 2.384345 2.940755 4.268748 2.764348 0.000000 11 C 3.334356 3.333898 4.661933 2.830993 1.383804 12 O 3.528130 3.482279 4.679439 3.164329 2.279070 13 C 4.591081 4.309766 5.609115 3.459640 2.368965 14 H 2.169544 5.431891 6.064028 6.235868 4.552218 15 H 3.432407 4.695738 4.755750 5.819391 5.297577 16 H 3.901305 2.717018 2.348330 3.939758 4.613698 17 H 1.099667 4.703657 5.793726 5.038636 2.580764 18 H 5.646428 1.890322 0.984414 2.291491 4.765133 19 H 5.356676 5.058611 6.310306 4.167351 3.308361 20 H 5.101591 4.009090 5.211255 2.965946 2.728345 21 H 4.613045 4.961200 6.286703 4.207837 2.544764 11 12 13 14 15 11 C 0.000000 12 O 1.213889 0.000000 13 C 1.502365 2.436589 0.000000 14 H 5.434461 5.400311 6.728622 0.000000 15 H 6.132885 5.939579 7.541537 2.519067 0.000000 16 H 5.280715 5.119835 6.578237 4.338912 2.499105 17 H 3.426935 3.736095 4.483414 2.518005 4.353584 18 H 4.996642 5.044350 5.744445 7.012195 5.734277 19 H 2.146111 2.622942 1.103684 7.426410 8.269138 20 H 2.128468 3.052398 1.108957 7.269334 7.800756 21 H 2.160641 3.216740 1.106785 6.704628 7.804088 16 17 18 19 20 16 H 0.000000 17 H 5.000700 0.000000 18 H 3.297354 6.567231 0.000000 19 H 7.309613 5.195271 6.382395 0.000000 20 H 6.529448 5.155569 5.189625 1.806616 0.000000 21 H 7.084916 4.290325 6.489386 1.818475 1.786986 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.316021 -1.948814 -0.052414 2 6 0 2.977514 -0.736567 0.213024 3 6 0 2.259374 0.465961 0.193323 4 6 0 0.869978 0.490552 -0.079203 5 6 0 0.222341 -0.745997 -0.340155 6 6 0 0.940161 -1.951396 -0.328771 7 6 0 0.130409 1.790035 -0.119086 8 8 0 0.956617 2.854437 0.006245 9 8 0 -1.082018 1.919334 -0.248697 10 8 0 -1.120321 -0.808608 -0.694213 11 6 0 -2.075622 -0.674594 0.297934 12 8 0 -1.790564 -0.636446 1.477261 13 6 0 -3.448569 -0.603568 -0.307929 14 1 0 2.870783 -2.899332 -0.044102 15 1 0 4.055571 -0.727816 0.431812 16 1 0 2.772533 1.416432 0.392567 17 1 0 0.402884 -2.886480 -0.543763 18 1 0 0.390650 3.659560 -0.016765 19 1 0 -4.213442 -0.732859 0.477165 20 1 0 -3.568546 0.392486 -0.780440 21 1 0 -3.569780 -1.365407 -1.101580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1175051 0.7425636 0.4915601 Leave Link 202 at Tue Nov 11 05:18:25 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0053547390 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2073 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7706 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.741 Ang**2 GePol: Cavity volume = 203.852 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 427 Leave Link 301 at Tue Nov 11 05:18:26 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70932939177 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 05:19:27 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 05:19:27 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.584806817713 Leave Link 401 at Tue Nov 11 05:19:31 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 40 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18020D-09 Emax= 0.74103D-09 E= -648.291638620671 DIIS: error= 5.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291638620671 IErMin= 1 ErrMin= 5.58D-04 ErrMax= 5.58D-04 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=3.08D-03 OVMax= 4.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.83838D-10 Emax= 0.38085D-09 E= -648.291871081993 Delta-E= -0.000232461323 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291871081993 IErMin= 2 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.174D-01 0.983D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.174D-01 0.983D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=1.49D-03 DE=-2.32D-04 OVMax= 1.81D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.74D-05 CP: 1.00D+00 9.42D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12029D-09 Emax= 0.58636D-09 E= -648.291857958777 Delta-E= 0.000013123216 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291871081993 IErMin= 2 ErrMin= 1.35D-04 ErrMax= 3.69D-04 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 4.04D-06 IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 Coeff-Com: -0.367D-02 0.707D+00 0.296D+00 Coeff-En: 0.000D+00 0.791D+00 0.209D+00 Coeff: -0.126D-02 0.762D+00 0.239D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=1.00D-03 DE= 1.31D-05 OVMax= 1.26D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.37D-06 CP: 1.00D+00 9.61D-01 4.07D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13856D-09 Emax= 0.74284D-09 E= -648.291873931977 Delta-E= -0.000015973200 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291873931977 IErMin= 4 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-03 0.272D+00 0.400D-01 0.689D+00 Coeff: -0.531D-03 0.272D+00 0.400D-01 0.689D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=9.69D-05 DE=-1.60D-05 OVMax= 1.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 9.70D-01 3.23D-01 6.74D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14344D-09 Emax= 0.83486D-09 E= -648.291874161513 Delta-E= -0.000000229536 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291874161513 IErMin= 5 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 4.82D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.160D+00 0.178D-01 0.459D+00 0.362D+00 Coeff: -0.135D-03 0.160D+00 0.178D-01 0.459D+00 0.362D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.28D-07 MaxDP=4.39D-05 DE=-2.30D-07 OVMax= 4.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 9.70D-01 3.25D-01 7.09D-01 4.39D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21631D-09 Emax= 0.86066D-09 E= -648.291874198127 Delta-E= -0.000000036614 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291874198127 IErMin= 6 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 9.87D-10 BMatP= 4.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-04 0.685D-01 0.693D-02 0.201D+00 0.188D+00 0.536D+00 Coeff: -0.531D-04 0.685D-01 0.693D-02 0.201D+00 0.188D+00 0.536D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=9.33D-06 DE=-3.66D-08 OVMax= 1.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 9.70D-01 3.24D-01 7.14D-01 4.46D-01 CP: 6.29D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11867D-09 Emax= 0.44168D-09 E= -648.291874198609 Delta-E= -0.000000000482 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291874198609 IErMin= 7 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 9.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-04 0.185D-01 0.154D-02 0.568D-01 0.661D-01 0.410D+00 Coeff-Com: 0.447D+00 Coeff: -0.189D-04 0.185D-01 0.154D-02 0.568D-01 0.661D-01 0.410D+00 Coeff: 0.447D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=5.63D-06 DE=-4.82D-10 OVMax= 7.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 9.70D-01 3.24D-01 7.14D-01 4.43D-01 CP: 7.35D-01 5.44D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12101D-09 Emax= 0.67666D-09 E= -648.291874199036 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291874199036 IErMin= 8 ErrMin= 3.90D-07 ErrMax= 3.90D-07 EMaxC= 1.00D-01 BMatC= 5.71D-11 BMatP= 4.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-05 0.477D-02 0.256D-03 0.157D-01 0.234D-01 0.222D+00 Coeff-Com: 0.316D+00 0.418D+00 Coeff: -0.903D-05 0.477D-02 0.256D-03 0.157D-01 0.234D-01 0.222D+00 Coeff: 0.316D+00 0.418D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=1.75D-06 DE=-4.27D-10 OVMax= 1.38D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 9.70D-01 3.24D-01 7.13D-01 4.48D-01 CP: 7.44D-01 5.57D-01 4.85D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19610D-09 Emax= 0.81330D-09 E= -648.291874199130 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291874199130 IErMin= 9 ErrMin= 5.95D-08 ErrMax= 5.95D-08 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 5.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-05 0.140D-02 0.409D-04 0.487D-02 0.868D-02 0.959D-01 Coeff-Com: 0.147D+00 0.236D+00 0.507D+00 Coeff: -0.388D-05 0.140D-02 0.409D-04 0.487D-02 0.868D-02 0.959D-01 Coeff: 0.147D+00 0.236D+00 0.507D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=3.74D-07 DE=-9.38D-11 OVMax= 6.93D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.23518D-09 Emax= 0.93273D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291874199 A.U. after 9 cycles Convg = 0.9459D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417330682026D+02 PE=-3.072031519698D+03 EE= 1.003001222557D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272822 (a.u.) = -648.291874 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277308 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.41 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.14 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.67 0.003 -0.12 1.60 -0.88 7 C7 6.62 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.79 0.109 -1.44 1.98 -1.15 10 O10 5.66 0.048 -0.41 1.03 -0.56 11 C11 3.23 -0.010 -0.01 0.77 -0.27 12 O12 14.37 0.159 -3.16 2.34 -1.53 13 C13 14.75 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.25 -0.032 -0.12 0.93 -0.74 20 H20 4.20 -0.030 -0.08 0.93 -0.56 21 H21 5.34 -0.035 -0.25 0.93 -0.76 Added spheres: 45.22 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291874199 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 05:23:04 2003, MaxMem= 12582912 cpu: 212.2 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 05:23:25 2003, MaxMem= 12582912 cpu: 21.5 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 05:23:25 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 05:23:55 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.35854821D-01-7.03949185D-02-7.22341676D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032686 0.000016313 0.000004192 2 6 0.000008725 -0.000002575 0.000001319 3 6 -0.000005143 -0.000004605 0.000005740 4 6 -0.000029804 0.000007694 0.000033257 5 6 0.000019916 0.000008701 0.000007844 6 6 0.000000365 -0.000010398 -0.000009000 7 6 -0.000120519 0.000015262 -0.000116000 8 8 0.000089925 -0.000056682 0.000057374 9 8 0.000030961 0.000026030 0.000011047 10 8 -0.000039574 -0.000023792 0.000027764 11 6 0.000138301 -0.000005867 0.000071383 12 8 -0.000085656 0.000011573 -0.000066374 13 6 -0.000007859 -0.000036952 -0.000014251 14 1 -0.000027307 -0.000024681 0.000008546 15 1 -0.000006362 -0.000002090 0.000008626 16 1 -0.000003267 0.000004302 0.000004330 17 1 0.000005131 -0.000002824 0.000005096 18 1 0.000007562 0.000034882 -0.000020337 19 1 0.000004675 0.000024901 -0.000001617 20 1 -0.000011511 0.000017832 -0.000006769 21 1 -0.000001245 0.000002977 -0.000012170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138301 RMS 0.000038661 Leave Link 716 at Tue Nov 11 05:23:55 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092953 RMS 0.000025521 Search for a local minimum. Step number 40 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 29 32 31 34 36 38 40 39 Trust test=-9.86D+00 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.97151. Iteration 1 RMS(Cart)= 0.00595938 RMS(Int)= 0.00002181 Iteration 2 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65745 0.00001 -0.00001 0.00000 -0.00001 2.65744 R2 2.65193 0.00000 -0.00003 0.00000 -0.00003 2.65190 R3 2.07983 0.00003 0.00013 0.00000 0.00013 2.07996 R4 2.64709 0.00000 -0.00003 0.00000 -0.00003 2.64707 R5 2.07883 0.00001 0.00002 0.00000 0.00002 2.07885 R6 2.67601 0.00000 0.00000 0.00000 0.00000 2.67601 R7 2.07563 0.00001 0.00002 0.00000 0.00002 2.07565 R8 2.68353 0.00003 0.00028 0.00000 0.00028 2.68381 R9 2.82652 0.00002 0.00001 0.00000 0.00001 2.82653 R10 2.65127 0.00001 0.00014 0.00000 0.00014 2.65141 R11 2.62666 0.00000 -0.00031 0.00000 -0.00031 2.62635 R12 2.07807 0.00001 0.00001 0.00000 0.00001 2.07808 R13 2.55727 -0.00009 -0.00040 0.00000 -0.00040 2.55686 R14 2.31713 0.00004 0.00014 0.00000 0.00014 2.31727 R15 1.86027 0.00004 0.00007 0.00000 0.00007 1.86034 R16 2.61501 0.00002 0.00042 0.00000 0.00042 2.61543 R17 2.29392 0.00008 -0.00010 0.00000 -0.00010 2.29382 R18 2.83906 -0.00002 -0.00007 0.00000 -0.00007 2.83899 R19 2.08566 0.00000 0.00007 0.00000 0.00007 2.08573 R20 2.09562 0.00002 0.00026 0.00000 0.00026 2.09589 R21 2.09152 -0.00001 -0.00021 0.00000 -0.00021 2.09131 A1 2.09432 0.00000 -0.00002 0.00000 -0.00002 2.09430 A2 2.10129 -0.00002 -0.00018 0.00000 -0.00018 2.10111 A3 2.08758 0.00002 0.00020 0.00000 0.00020 2.08778 A4 2.09004 0.00001 -0.00004 0.00000 -0.00004 2.08999 A5 2.10062 -0.00001 0.00002 0.00000 0.00002 2.10063 A6 2.09253 -0.00001 0.00003 0.00000 0.00003 2.09255 A7 2.11838 -0.00001 0.00013 0.00000 0.00013 2.11851 A8 2.09532 0.00000 -0.00002 0.00000 -0.00002 2.09530 A9 2.06949 0.00000 -0.00010 0.00000 -0.00010 2.06938 A10 2.05749 0.00000 -0.00001 0.00000 -0.00001 2.05748 A11 2.10059 0.00002 -0.00026 0.00000 -0.00026 2.10033 A12 2.12483 -0.00002 0.00025 0.00000 0.00025 2.12507 A13 2.10983 0.00000 -0.00022 0.00000 -0.00022 2.10961 A14 2.12536 0.00000 0.00078 0.00000 0.00078 2.12614 A15 2.04608 0.00000 -0.00055 0.00000 -0.00055 2.04552 A16 2.09628 -0.00001 0.00018 0.00000 0.00018 2.09646 A17 2.11657 0.00000 0.00005 0.00000 0.00005 2.11661 A18 2.07033 0.00000 -0.00022 0.00000 -0.00022 2.07011 A19 1.95951 0.00006 0.00038 0.00000 0.00038 1.95990 A20 2.19364 -0.00002 -0.00007 0.00000 -0.00007 2.19356 A21 2.13004 -0.00005 -0.00031 0.00000 -0.00031 2.12973 A22 1.86515 0.00002 0.00020 0.00000 0.00020 1.86535 A23 2.07129 -0.00004 0.00076 0.00000 0.00076 2.07205 A24 2.13825 -0.00008 -0.00004 0.00000 -0.00004 2.13821 A25 1.92444 0.00002 -0.00001 0.00000 -0.00001 1.92444 A26 2.22045 0.00006 0.00005 0.00000 0.00005 2.22050 A27 1.91869 0.00003 0.00046 0.00000 0.00046 1.91915 A28 1.88932 -0.00003 -0.00163 0.00000 -0.00163 1.88769 A29 1.93555 0.00000 0.00108 0.00000 0.00108 1.93663 A30 1.91063 -0.00001 -0.00104 0.00000 -0.00104 1.90960 A31 1.93216 0.00000 0.00065 0.00000 0.00065 1.93282 A32 1.87640 0.00001 0.00038 0.00000 0.00038 1.87678 D1 -0.00581 0.00000 -0.00007 0.00000 -0.00007 -0.00588 D2 3.14004 0.00000 -0.00003 0.00000 -0.00003 3.14001 D3 3.13686 0.00000 -0.00018 0.00000 -0.00018 3.13669 D4 -0.00047 0.00000 -0.00014 0.00000 -0.00014 -0.00061 D5 -0.00056 0.00000 0.00032 0.00000 0.00032 -0.00024 D6 3.13659 -0.00001 0.00033 0.00000 0.00033 3.13692 D7 3.13996 0.00001 0.00042 0.00000 0.00042 3.14039 D8 -0.00607 0.00000 0.00043 0.00000 0.00043 -0.00564 D9 0.00884 0.00000 -0.00022 0.00000 -0.00022 0.00862 D10 -3.13366 -0.00001 0.00005 0.00000 0.00005 -3.13361 D11 -3.13699 0.00000 -0.00026 0.00000 -0.00026 -3.13725 D12 0.00370 -0.00001 0.00001 0.00000 0.00001 0.00371 D13 -0.00531 -0.00001 0.00026 0.00000 0.00026 -0.00506 D14 -3.12207 -0.00003 0.00141 0.00000 0.00141 -3.12066 D15 3.13717 0.00000 -0.00001 0.00000 -0.00001 3.13716 D16 0.02041 -0.00002 0.00115 0.00000 0.00115 0.02156 D17 -0.00116 0.00001 -0.00001 0.00000 -0.00001 -0.00117 D18 -3.07431 0.00001 0.00000 0.00000 0.00000 -3.07431 D19 3.11523 0.00003 -0.00119 0.00000 -0.00119 3.11404 D20 0.04208 0.00003 -0.00118 0.00000 -0.00118 0.04090 D21 0.09773 0.00003 -0.00617 0.00000 -0.00617 0.09156 D22 -3.04385 0.00001 -0.00694 0.00000 -0.00694 -3.05079 D23 -3.01805 0.00001 -0.00496 0.00000 -0.00496 -3.02301 D24 0.12356 -0.00001 -0.00574 0.00000 -0.00574 0.11782 D25 0.00406 -0.00001 -0.00028 0.00000 -0.00028 0.00378 D26 -3.13321 0.00000 -0.00028 0.00000 -0.00028 -3.13349 D27 3.08023 -0.00001 -0.00024 0.00000 -0.00024 3.07999 D28 -0.05704 0.00000 -0.00025 0.00000 -0.00025 -0.05729 D29 -1.36294 0.00006 0.00953 0.00000 0.00953 -1.35341 D30 1.84470 0.00005 0.00953 0.00000 0.00953 1.85423 D31 -3.12726 0.00000 -0.00015 0.00000 -0.00015 -3.12741 D32 0.01432 0.00002 0.00059 0.00000 0.00059 0.01491 D33 -0.12957 0.00003 -0.00365 0.00000 -0.00365 -0.13322 D34 3.02188 -0.00001 -0.00447 0.00000 -0.00447 3.01742 D35 2.91322 0.00004 -0.01644 0.00000 -0.01644 2.89678 D36 -1.28371 0.00003 -0.01841 0.00000 -0.01841 -1.30212 D37 0.77075 0.00002 -0.01831 0.00000 -0.01831 0.75244 D38 -0.21793 0.00000 -0.01731 0.00000 -0.01731 -0.23524 D39 1.86833 -0.00001 -0.01928 0.00000 -0.01928 1.84905 D40 -2.36040 -0.00002 -0.01918 0.00000 -0.01918 -2.37958 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.020825 0.001800 NO RMS Displacement 0.005956 0.001200 NO Predicted change in Energy=-1.581034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 05:23:56 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940389 -2.318664 0.101779 2 6 0 -2.796811 -1.258150 -0.243786 3 6 0 -2.303547 0.052589 -0.272095 4 6 0 -0.950049 0.337835 0.031172 5 6 0 -0.102635 -0.749311 0.373237 6 6 0 -0.595442 -2.062477 0.409685 7 6 0 -0.454454 1.749036 0.019901 8 8 0 -1.450264 2.641121 -0.188059 9 8 0 0.710024 2.099440 0.177646 10 8 0 1.217630 -0.555240 0.761563 11 6 0 2.165125 -0.290462 -0.211919 12 8 0 1.916841 -0.354095 -1.398388 13 6 0 3.481413 0.056229 0.423833 14 1 0 -2.318051 -3.352074 0.131825 15 1 0 -3.851784 -1.452346 -0.487696 16 1 0 -2.969922 0.885535 -0.534005 17 1 0 0.091560 -2.875196 0.686809 18 1 0 -1.037021 3.534621 -0.193477 19 1 0 4.285662 0.019851 -0.331187 20 1 0 3.407071 1.084016 0.833984 21 1 0 3.704892 -0.624072 1.267619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406258 0.000000 3 C 2.427861 1.400767 0.000000 4 C 2.835974 2.456278 1.416083 0.000000 5 C 2.431851 2.810377 2.429714 1.420213 0.000000 6 C 1.403326 2.433103 2.802847 2.455711 1.403065 7 C 4.331384 3.820907 2.526328 1.495737 2.547618 8 O 4.992364 4.125604 2.726838 2.367150 3.691366 9 O 5.152678 4.873285 3.670622 2.424984 2.968847 10 O 3.676692 4.197683 3.719756 2.455582 1.389805 11 C 4.589908 5.055516 4.482224 3.187186 2.386563 12 O 4.581294 4.936490 4.386980 3.277417 2.715351 13 C 5.927881 6.448984 5.826670 4.457728 3.673806 14 H 1.100667 2.180553 3.428571 3.936622 3.426474 15 H 2.179774 1.100078 2.169874 3.448774 3.910445 16 H 3.425063 2.170157 1.098386 2.167784 3.423032 17 H 2.186506 3.438536 3.902302 3.440695 2.157643 18 H 5.929941 5.105884 3.706051 3.205850 4.421122 19 H 6.664820 7.197385 6.589555 5.257860 4.510541 20 H 6.380415 6.718295 5.907487 4.492860 3.986404 21 H 6.008330 6.705113 6.239385 4.911470 3.913165 6 7 8 9 10 6 C 0.000000 7 C 3.833984 0.000000 8 O 4.817867 1.353033 0.000000 9 O 4.368024 1.226245 2.256989 0.000000 10 O 2.383864 2.942042 4.270381 2.765131 0.000000 11 C 3.338736 3.327985 4.654651 2.825015 1.384024 12 O 3.535429 3.472426 4.666220 3.155966 2.279197 13 C 4.594546 4.303464 5.601563 3.451944 2.369107 14 H 2.169713 5.432020 6.064138 6.236212 4.551911 15 H 3.432392 4.695567 4.755371 5.819618 5.297584 16 H 3.901215 2.716619 2.347577 3.939798 4.614100 17 H 1.099674 4.703872 5.794166 5.038725 2.579887 18 H 5.646796 1.890299 0.984450 2.291210 4.766814 19 H 5.358186 5.057870 6.308120 4.167588 3.307213 20 H 5.108870 4.002045 5.202197 2.955661 2.736066 21 H 4.614968 4.948596 6.273445 4.192230 2.539154 11 12 13 14 15 11 C 0.000000 12 O 1.213837 0.000000 13 C 1.502328 2.436543 0.000000 14 H 5.439715 5.409597 6.733170 0.000000 15 H 6.134266 5.942436 7.542046 2.518950 0.000000 16 H 5.277822 5.115104 6.574566 4.338848 2.499103 17 H 3.433400 3.746417 4.489266 2.518263 4.353611 18 H 4.988521 5.029833 5.735549 7.012377 5.734047 19 H 2.146438 2.624894 1.103720 7.429219 8.271027 20 H 2.127330 3.045067 1.109097 7.276603 7.801984 21 H 2.161299 3.221429 1.106674 6.708790 7.801956 16 17 18 19 20 16 H 0.000000 17 H 5.000616 0.000000 18 H 3.296926 6.567675 0.000000 19 H 7.309859 5.196932 6.379932 0.000000 20 H 6.525092 5.166201 5.177944 1.806099 0.000000 21 H 7.076574 4.296634 6.474200 1.818822 1.787261 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326907 -1.939411 -0.051305 2 6 0 2.981922 -0.723230 0.212178 3 6 0 2.257032 0.475217 0.191998 4 6 0 0.867282 0.491938 -0.079310 5 6 0 0.226097 -0.748555 -0.338281 6 6 0 0.950788 -1.949914 -0.326090 7 6 0 0.121233 1.787649 -0.121404 8 8 0 0.940867 2.856318 0.008387 9 8 0 -1.091250 1.910778 -0.257048 10 8 0 -1.116284 -0.819960 -0.691089 11 6 0 -2.072649 -0.679189 0.299402 12 8 0 -1.788488 -0.631217 1.478533 13 6 0 -3.445107 -0.613636 -0.308096 14 1 0 2.887196 -2.886760 -0.042730 15 1 0 4.060162 -0.708228 0.429768 16 1 0 2.765099 1.428761 0.389668 17 1 0 0.418369 -2.888196 -0.539255 18 1 0 0.370730 3.658479 -0.016632 19 1 0 -4.210615 -0.754416 0.474448 20 1 0 -3.570757 0.386372 -0.771014 21 1 0 -3.559968 -1.368592 -1.109080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1190525 0.7424031 0.4918081 Leave Link 202 at Tue Nov 11 05:23:56 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1168510522 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2092 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7812 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.575 Ang**2 GePol: Cavity volume = 203.855 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 460 Leave Link 301 at Tue Nov 11 05:23:58 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70867455851 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 05:24:58 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 05:24:58 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585647139794 Leave Link 401 at Tue Nov 11 05:25:02 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21816D-09 Emax= 0.91551D-09 E= -648.291660604986 DIIS: error= 5.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291660604986 IErMin= 1 ErrMin= 5.35D-04 ErrMax= 5.35D-04 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=3.00D-03 OVMax= 4.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.94617D-10 Emax= 0.44666D-09 E= -648.291880032314 Delta-E= -0.000219427327 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291880032314 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.178D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.178D-01 0.982D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=1.43D-03 DE=-2.19D-04 OVMax= 1.72D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 9.41D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13878D-09 Emax= 0.91353D-09 E= -648.291867515333 Delta-E= 0.000012516981 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291880032314 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 3.56D-04 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 3.87D-06 IDIUse=3 WtCom= 3.46D-01 WtEn= 6.54D-01 Coeff-Com: -0.359D-02 0.707D+00 0.297D+00 Coeff-En: 0.000D+00 0.790D+00 0.210D+00 Coeff: -0.124D-02 0.761D+00 0.240D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=9.67D-04 DE= 1.25D-05 OVMax= 1.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.34D-06 CP: 1.00D+00 9.60D-01 4.08D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16853D-09 Emax= 0.81918D-09 E= -648.291882775466 Delta-E= -0.000015260133 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291882775466 IErMin= 4 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 3.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-03 0.275D+00 0.441D-01 0.682D+00 Coeff: -0.566D-03 0.275D+00 0.441D-01 0.682D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=8.50D-05 DE=-1.53D-05 OVMax= 1.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 9.69D-01 3.25D-01 6.55D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15351D-09 Emax= 0.85594D-09 E= -648.291882990518 Delta-E= -0.000000215052 Rises=F Damp=F DIIS: error= 9.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291882990518 IErMin= 5 ErrMin= 9.83D-06 ErrMax= 9.83D-06 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 3.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03 0.161D+00 0.197D-01 0.456D+00 0.363D+00 Coeff: -0.142D-03 0.161D+00 0.197D-01 0.456D+00 0.363D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.77D-07 MaxDP=4.00D-05 DE=-2.15D-07 OVMax= 4.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.57D-07 CP: 1.00D+00 9.69D-01 3.27D-01 6.99D-01 4.35D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12636D-09 Emax= 0.63225D-09 E= -648.291883029603 Delta-E= -0.000000039085 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291883029603 IErMin= 6 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-04 0.723D-01 0.812D-02 0.210D+00 0.196D+00 0.514D+00 Coeff: -0.541D-04 0.723D-01 0.812D-02 0.210D+00 0.196D+00 0.514D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=8.91D-06 DE=-3.91D-08 OVMax= 1.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 9.69D-01 3.26D-01 7.04D-01 4.39D-01 CP: 6.05D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20386D-09 Emax= 0.93582D-09 E= -648.291883030167 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291883030167 IErMin= 7 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-04 0.205D-01 0.194D-02 0.618D-01 0.698D-01 0.383D+00 Coeff-Com: 0.463D+00 Coeff: -0.199D-04 0.205D-01 0.194D-02 0.618D-01 0.698D-01 0.383D+00 Coeff: 0.463D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=5.58D-06 DE=-5.64D-10 OVMax= 7.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 9.69D-01 3.26D-01 7.04D-01 4.36D-01 CP: 7.12D-01 5.63D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11239D-09 Emax= 0.52811D-09 E= -648.291883030499 Delta-E= -0.000000000332 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291883030499 IErMin= 8 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 6.75D-11 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-05 0.492D-02 0.300D-03 0.160D-01 0.232D-01 0.204D+00 Coeff-Com: 0.336D+00 0.415D+00 Coeff: -0.909D-05 0.492D-02 0.300D-03 0.160D-01 0.232D-01 0.204D+00 Coeff: 0.336D+00 0.415D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=1.89D-06 DE=-3.32D-10 OVMax= 1.52D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 9.69D-01 3.26D-01 7.03D-01 4.42D-01 CP: 7.18D-01 5.85D-01 4.84D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20945D-09 Emax= 0.88192D-09 E= -648.291883030585 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291883030585 IErMin= 9 ErrMin= 5.93D-08 ErrMax= 5.93D-08 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 6.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-05 0.150D-02 0.498D-04 0.514D-02 0.879D-02 0.909D-01 Coeff-Com: 0.160D+00 0.234D+00 0.499D+00 Coeff: -0.404D-05 0.150D-02 0.498D-04 0.514D-02 0.879D-02 0.909D-01 Coeff: 0.160D+00 0.234D+00 0.499D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.42D-09 MaxDP=3.21D-07 DE=-8.66D-11 OVMax= 6.55D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.25997D-09 Emax= 0.96065D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291883031 A.U. after 9 cycles Convg = 0.9418D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417323628857D+02 PE=-3.072253133444D+03 EE= 1.003112036476D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272852 (a.u.) = -648.291883 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277338 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.72 0.005 -0.03 0.66 -0.25 5 C5 2.79 0.000 -0.01 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.63 -0.023 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.13 0.112 -1.49 1.98 -1.15 10 O10 5.12 0.043 -0.36 1.03 -0.56 11 C11 3.32 -0.010 -0.01 0.77 -0.27 12 O12 14.05 0.156 -3.13 2.33 -1.53 13 C13 14.64 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.45 0.042 -1.86 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291883031 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 05:28:36 2003, MaxMem= 12582912 cpu: 213.5 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 05:28:58 2003, MaxMem= 12582912 cpu: 22.2 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 05:28:59 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 05:29:28 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.36432894D-01-6.65961332D-02-7.18500525D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006897 -0.000009490 0.000008843 2 6 0.000000218 0.000004494 0.000002216 3 6 -0.000009339 -0.000002221 -0.000018406 4 6 -0.000024071 -0.000003515 -0.000014093 5 6 -0.000023122 0.000004746 -0.000009534 6 6 0.000018447 -0.000001536 -0.000005763 7 6 0.000020422 -0.000025809 -0.000001014 8 8 -0.000056262 0.000012430 -0.000003346 9 8 0.000023207 -0.000013579 0.000028888 10 8 0.000009966 0.000091955 0.000081951 11 6 0.000002830 -0.000027468 0.000006825 12 8 0.000005897 -0.000017685 -0.000026811 13 6 -0.000011999 -0.000009808 -0.000004886 14 1 0.000011931 0.000008158 0.000003113 15 1 0.000000723 0.000000148 0.000010057 16 1 -0.000000791 -0.000004296 0.000005893 17 1 -0.000000354 -0.000000742 0.000005378 18 1 0.000001405 -0.000004370 0.000001453 19 1 0.000030504 -0.000003394 -0.000051298 20 1 0.000006383 0.000006597 -0.000002026 21 1 0.000000902 -0.000004615 -0.000017439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091955 RMS 0.000021925 Leave Link 716 at Tue Nov 11 05:29:28 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182346 RMS 0.000032653 Search for a local minimum. Step number 41 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 14 13 16 15 18 17 20 19 22 21 24 23 26 27 28 25 30 29 32 31 34 36 38 40 41 39 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99776. Iteration 1 RMS(Cart)= 0.00017415 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65744 0.00000 0.00000 0.00000 0.00000 2.65744 R2 2.65190 0.00000 0.00000 0.00000 0.00000 2.65190 R3 2.07996 -0.00001 0.00000 0.00000 0.00000 2.07996 R4 2.64707 -0.00001 0.00000 0.00000 0.00000 2.64707 R5 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 R6 2.67601 0.00001 0.00000 0.00000 0.00000 2.67601 R7 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 R8 2.68381 0.00000 0.00001 0.00000 0.00001 2.68382 R9 2.82653 -0.00003 0.00000 0.00000 0.00000 2.82653 R10 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R11 2.62635 0.00005 -0.00001 0.00000 -0.00001 2.62634 R12 2.07808 0.00000 0.00000 0.00000 0.00000 2.07808 R13 2.55686 0.00004 -0.00001 0.00000 -0.00001 2.55685 R14 2.31727 0.00002 0.00000 0.00000 0.00000 2.31727 R15 1.86034 0.00000 0.00000 0.00000 0.00000 1.86034 R16 2.61543 0.00005 0.00001 0.00000 0.00001 2.61544 R17 2.29382 0.00002 0.00000 0.00000 0.00000 2.29382 R18 2.83899 0.00000 0.00000 0.00000 0.00000 2.83899 R19 2.08573 0.00005 0.00000 0.00000 0.00000 2.08573 R20 2.09589 0.00001 0.00001 0.00000 0.00001 2.09590 R21 2.09131 0.00000 -0.00001 0.00000 -0.00001 2.09130 A1 2.09430 0.00001 0.00000 0.00000 0.00000 2.09430 A2 2.10111 0.00000 -0.00001 0.00000 -0.00001 2.10110 A3 2.08778 -0.00001 0.00001 0.00000 0.00001 2.08779 A4 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A5 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A6 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A7 2.11851 -0.00001 0.00000 0.00000 0.00000 2.11851 A8 2.09530 0.00000 0.00000 0.00000 0.00000 2.09529 A9 2.06938 0.00000 0.00000 0.00000 0.00000 2.06938 A10 2.05748 0.00002 0.00000 0.00000 0.00000 2.05748 A11 2.10033 0.00001 -0.00001 0.00000 -0.00001 2.10032 A12 2.12507 -0.00003 0.00001 0.00000 0.00001 2.12508 A13 2.10961 -0.00002 -0.00001 0.00000 -0.00001 2.10960 A14 2.12614 0.00005 0.00002 0.00000 0.00002 2.12616 A15 2.04552 -0.00003 -0.00002 0.00000 -0.00002 2.04551 A16 2.09646 0.00000 0.00001 0.00000 0.00001 2.09646 A17 2.11661 0.00000 0.00000 0.00000 0.00000 2.11661 A18 2.07011 0.00000 -0.00001 0.00000 -0.00001 2.07010 A19 1.95990 -0.00002 0.00001 0.00000 0.00001 1.95991 A20 2.19356 -0.00002 0.00000 0.00000 0.00000 2.19356 A21 2.12973 0.00004 -0.00001 0.00000 -0.00001 2.12972 A22 1.86535 -0.00001 0.00001 0.00000 0.00001 1.86536 A23 2.07205 -0.00018 0.00002 0.00000 0.00002 2.07207 A24 2.13821 -0.00004 0.00000 0.00000 0.00000 2.13821 A25 1.92444 0.00010 0.00000 0.00000 0.00000 1.92444 A26 2.22050 -0.00006 0.00000 0.00000 0.00000 2.22050 A27 1.91915 -0.00002 0.00001 0.00000 0.00001 1.91916 A28 1.88769 0.00002 -0.00005 0.00000 -0.00005 1.88764 A29 1.93663 -0.00001 0.00003 0.00000 0.00003 1.93666 A30 1.90960 0.00000 -0.00003 0.00000 -0.00003 1.90957 A31 1.93282 0.00001 0.00002 0.00000 0.00002 1.93283 A32 1.87678 0.00000 0.00001 0.00000 0.00001 1.87680 D1 -0.00588 -0.00001 0.00000 0.00000 0.00000 -0.00588 D2 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D3 3.13669 0.00000 -0.00001 0.00000 -0.00001 3.13668 D4 -0.00061 0.00001 0.00000 0.00000 0.00000 -0.00061 D5 -0.00024 0.00000 0.00001 0.00000 0.00001 -0.00023 D6 3.13692 0.00001 0.00001 0.00000 0.00001 3.13693 D7 3.14039 -0.00001 0.00001 0.00000 0.00001 3.14040 D8 -0.00564 0.00000 0.00001 0.00000 0.00001 -0.00563 D9 0.00862 0.00000 -0.00001 0.00000 -0.00001 0.00861 D10 -3.13361 0.00001 0.00000 0.00000 0.00000 -3.13361 D11 -3.13725 0.00000 -0.00001 0.00000 -0.00001 -3.13726 D12 0.00371 0.00001 0.00000 0.00000 0.00000 0.00371 D13 -0.00506 0.00001 0.00001 0.00000 0.00001 -0.00505 D14 -3.12066 0.00002 0.00004 0.00000 0.00004 -3.12062 D15 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D16 0.02156 0.00001 0.00003 0.00000 0.00003 0.02159 D17 -0.00117 -0.00001 0.00000 0.00000 0.00000 -0.00117 D18 -3.07431 -0.00004 0.00000 0.00000 0.00000 -3.07431 D19 3.11404 -0.00003 -0.00003 0.00000 -0.00003 3.11401 D20 0.04090 -0.00005 -0.00003 0.00000 -0.00003 0.04087 D21 0.09156 0.00000 -0.00018 0.00000 -0.00018 0.09138 D22 -3.05079 -0.00003 -0.00020 0.00000 -0.00020 -3.05100 D23 -3.02301 0.00001 -0.00015 0.00000 -0.00015 -3.02316 D24 0.11782 -0.00001 -0.00017 0.00000 -0.00017 0.11765 D25 0.00378 0.00001 -0.00001 0.00000 -0.00001 0.00378 D26 -3.13349 0.00000 -0.00001 0.00000 -0.00001 -3.13350 D27 3.07999 0.00004 -0.00001 0.00000 -0.00001 3.07998 D28 -0.05729 0.00003 -0.00001 0.00000 -0.00001 -0.05730 D29 -1.35341 -0.00008 0.00028 0.00000 0.00028 -1.35314 D30 1.85423 -0.00010 0.00028 0.00000 0.00028 1.85451 D31 -3.12741 -0.00002 0.00000 0.00000 0.00000 -3.12742 D32 0.01491 0.00001 0.00002 0.00000 0.00002 0.01493 D33 -0.13322 0.00002 -0.00011 0.00000 -0.00011 -0.13333 D34 3.01742 0.00005 -0.00013 0.00000 -0.00013 3.01728 D35 2.89678 -0.00002 -0.00048 0.00000 -0.00048 2.89630 D36 -1.30212 -0.00001 -0.00054 0.00000 -0.00054 -1.30266 D37 0.75244 0.00000 -0.00054 0.00000 -0.00054 0.75190 D38 -0.23524 0.00001 -0.00051 0.00000 -0.00051 -0.23574 D39 1.84905 0.00002 -0.00056 0.00000 -0.00056 1.84849 D40 -2.37958 0.00003 -0.00056 0.00000 -0.00056 -2.38014 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-5.776146D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4033 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1007 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,15) 1.1001 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4161 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0984 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4202 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4957 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4031 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3898 -DE/DX = 0.0001 ! ! R12 R(6,17) 1.0997 -DE/DX = 0.0 ! ! R13 R(7,8) 1.353 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2262 -DE/DX = 0.0 ! ! R15 R(8,18) 0.9845 -DE/DX = 0.0 ! ! R16 R(10,11) 1.384 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.2138 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5023 -DE/DX = 0.0 ! ! R19 R(13,19) 1.1037 -DE/DX = 0.0001 ! ! R20 R(13,20) 1.1091 -DE/DX = 0.0 ! ! R21 R(13,21) 1.1067 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9944 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.3846 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7477 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.3575 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.8944 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3815 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.0516 -DE/DX = 0.0 ! ! A9 A(4,3,16) 118.5669 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.885 -DE/DX = 0.0 ! ! A11 A(3,4,7) 120.3399 -DE/DX = 0.0 ! ! A12 A(5,4,7) 121.7578 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8715 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.8186 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.1998 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1182 -DE/DX = 0.0 ! ! A17 A(1,6,17) 121.273 -DE/DX = 0.0 ! ! A18 A(5,6,17) 118.6083 -DE/DX = 0.0 ! ! A19 A(4,7,8) 112.2939 -DE/DX = 0.0 ! ! A20 A(4,7,9) 125.6818 -DE/DX = 0.0 ! ! A21 A(8,7,9) 122.0243 -DE/DX = 0.0 ! ! A22 A(7,8,18) 106.8767 -DE/DX = 0.0 ! ! A23 A(5,10,11) 118.7197 -DE/DX = -0.0002 ! ! A24 A(10,11,12) 122.5104 -DE/DX = 0.0 ! ! A25 A(10,11,13) 110.2621 -DE/DX = 0.0001 ! ! A26 A(12,11,13) 127.2252 -DE/DX = -0.0001 ! ! A27 A(11,13,19) 109.959 -DE/DX = 0.0 ! ! A28 A(11,13,20) 108.1567 -DE/DX = 0.0 ! ! A29 A(11,13,21) 110.9605 -DE/DX = 0.0 ! ! A30 A(19,13,20) 109.4119 -DE/DX = 0.0 ! ! A31 A(19,13,21) 110.7421 -DE/DX = 0.0 ! ! A32 A(20,13,21) 107.5318 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3369 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.9091 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.719 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) -0.035 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0137 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) 179.7322 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 179.9309 -DE/DX = 0.0 ! ! D8 D(14,1,6,17) -0.3232 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4937 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) -179.5425 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.7511 -DE/DX = 0.0 ! ! D12 D(15,2,3,16) 0.2126 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2897 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) -178.8005 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 179.746 -DE/DX = 0.0 ! ! D16 D(16,3,4,7) 1.2351 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0669 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.145 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) 178.4215 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 2.3434 -DE/DX = -0.0001 ! ! D21 D(3,4,7,8) 5.2462 -DE/DX = 0.0 ! ! D22 D(3,4,7,9) -174.7977 -DE/DX = 0.0 ! ! D23 D(5,4,7,8) -173.2057 -DE/DX = 0.0 ! ! D24 D(5,4,7,9) 6.7504 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.2168 -DE/DX = 0.0 ! ! D26 D(4,5,6,17) -179.5358 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 176.4702 -DE/DX = 0.0 ! ! D28 D(10,5,6,17) -3.2825 -DE/DX = 0.0 ! ! D29 D(4,5,10,11) -77.5449 -DE/DX = -0.0001 ! ! D30 D(6,5,10,11) 106.2397 -DE/DX = -0.0001 ! ! D31 D(4,7,8,18) -179.1875 -DE/DX = 0.0 ! ! D32 D(9,7,8,18) 0.8545 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -7.6329 -DE/DX = 0.0 ! ! D34 D(5,10,11,13) 172.8852 -DE/DX = 0.0 ! ! D35 D(10,11,13,19) 165.9733 -DE/DX = 0.0 ! ! D36 D(10,11,13,20) -74.6058 -DE/DX = 0.0 ! ! D37 D(10,11,13,21) 43.1116 -DE/DX = 0.0 ! ! D38 D(12,11,13,19) -13.4781 -DE/DX = 0.0 ! ! D39 D(12,11,13,20) 105.9428 -DE/DX = 0.0 ! ! D40 D(12,11,13,21) -136.3397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 18 0.251 Angstoms. Leave Link 103 at Tue Nov 11 05:29:29 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940389 -2.318664 0.101779 2 6 0 -2.796811 -1.258150 -0.243786 3 6 0 -2.303547 0.052589 -0.272095 4 6 0 -0.950049 0.337835 0.031172 5 6 0 -0.102635 -0.749311 0.373237 6 6 0 -0.595442 -2.062477 0.409685 7 6 0 -0.454454 1.749036 0.019901 8 8 0 -1.450264 2.641121 -0.188059 9 8 0 0.710024 2.099440 0.177646 10 8 0 1.217630 -0.555240 0.761563 11 6 0 2.165125 -0.290462 -0.211919 12 8 0 1.916841 -0.354095 -1.398388 13 6 0 3.481413 0.056229 0.423833 14 1 0 -2.318051 -3.352074 0.131825 15 1 0 -3.851784 -1.452346 -0.487696 16 1 0 -2.969922 0.885535 -0.534005 17 1 0 0.091560 -2.875196 0.686809 18 1 0 -1.037021 3.534621 -0.193477 19 1 0 4.285662 0.019851 -0.331187 20 1 0 3.407071 1.084016 0.833984 21 1 0 3.704892 -0.624072 1.267619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406258 0.000000 3 C 2.427861 1.400767 0.000000 4 C 2.835974 2.456278 1.416083 0.000000 5 C 2.431851 2.810377 2.429714 1.420213 0.000000 6 C 1.403326 2.433103 2.802847 2.455711 1.403065 7 C 4.331384 3.820907 2.526328 1.495737 2.547618 8 O 4.992364 4.125604 2.726838 2.367150 3.691366 9 O 5.152678 4.873285 3.670622 2.424984 2.968847 10 O 3.676692 4.197683 3.719756 2.455582 1.389805 11 C 4.589908 5.055516 4.482224 3.187186 2.386563 12 O 4.581294 4.936490 4.386980 3.277417 2.715351 13 C 5.927881 6.448984 5.826670 4.457728 3.673806 14 H 1.100667 2.180553 3.428571 3.936622 3.426474 15 H 2.179774 1.100078 2.169874 3.448774 3.910445 16 H 3.425063 2.170157 1.098386 2.167784 3.423032 17 H 2.186506 3.438536 3.902302 3.440695 2.157643 18 H 5.929941 5.105884 3.706051 3.205850 4.421122 19 H 6.664820 7.197385 6.589555 5.257860 4.510541 20 H 6.380415 6.718295 5.907487 4.492860 3.986404 21 H 6.008330 6.705113 6.239385 4.911470 3.913165 6 7 8 9 10 6 C 0.000000 7 C 3.833984 0.000000 8 O 4.817867 1.353033 0.000000 9 O 4.368024 1.226245 2.256989 0.000000 10 O 2.383864 2.942042 4.270381 2.765131 0.000000 11 C 3.338736 3.327985 4.654651 2.825015 1.384024 12 O 3.535429 3.472426 4.666220 3.155966 2.279197 13 C 4.594546 4.303464 5.601563 3.451944 2.369107 14 H 2.169713 5.432020 6.064138 6.236212 4.551911 15 H 3.432392 4.695567 4.755371 5.819618 5.297584 16 H 3.901215 2.716619 2.347577 3.939798 4.614100 17 H 1.099674 4.703872 5.794166 5.038725 2.579887 18 H 5.646796 1.890299 0.984450 2.291210 4.766814 19 H 5.358186 5.057870 6.308120 4.167588 3.307213 20 H 5.108870 4.002045 5.202197 2.955661 2.736066 21 H 4.614968 4.948596 6.273445 4.192230 2.539154 11 12 13 14 15 11 C 0.000000 12 O 1.213837 0.000000 13 C 1.502328 2.436543 0.000000 14 H 5.439715 5.409597 6.733170 0.000000 15 H 6.134266 5.942436 7.542046 2.518950 0.000000 16 H 5.277822 5.115104 6.574566 4.338848 2.499103 17 H 3.433400 3.746417 4.489266 2.518263 4.353611 18 H 4.988521 5.029833 5.735549 7.012377 5.734047 19 H 2.146438 2.624894 1.103720 7.429219 8.271027 20 H 2.127330 3.045067 1.109097 7.276603 7.801984 21 H 2.161299 3.221429 1.106674 6.708790 7.801956 16 17 18 19 20 16 H 0.000000 17 H 5.000616 0.000000 18 H 3.296926 6.567675 0.000000 19 H 7.309859 5.196932 6.379932 0.000000 20 H 6.525092 5.166201 5.177944 1.806099 0.000000 21 H 7.076574 4.296634 6.474200 1.818822 1.787261 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326907 -1.939411 -0.051305 2 6 0 2.981922 -0.723230 0.212178 3 6 0 2.257032 0.475217 0.191998 4 6 0 0.867282 0.491938 -0.079310 5 6 0 0.226097 -0.748555 -0.338281 6 6 0 0.950788 -1.949914 -0.326090 7 6 0 0.121233 1.787649 -0.121404 8 8 0 0.940867 2.856318 0.008387 9 8 0 -1.091250 1.910778 -0.257048 10 8 0 -1.116284 -0.819960 -0.691089 11 6 0 -2.072649 -0.679189 0.299402 12 8 0 -1.788488 -0.631217 1.478533 13 6 0 -3.445107 -0.613636 -0.308096 14 1 0 2.887196 -2.886760 -0.042730 15 1 0 4.060162 -0.708228 0.429768 16 1 0 2.765099 1.428761 0.389668 17 1 0 0.418369 -2.888196 -0.539255 18 1 0 0.370730 3.658479 -0.016632 19 1 0 -4.210615 -0.754416 0.474448 20 1 0 -3.570757 0.386372 -0.771014 21 1 0 -3.559968 -1.368592 -1.109080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1190525 0.7424031 0.4918081 Leave Link 202 at Tue Nov 11 05:29:29 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.83615 -18.82884 -18.77860 -18.77678 -10.04914 Alpha occ. eigenvalues -- -10.04781 -9.99652 -9.94739 -9.93755 -9.93710 Alpha occ. eigenvalues -- -9.93311 -9.93055 -9.92275 -1.01737 -1.00799 Alpha occ. eigenvalues -- -0.93436 -0.92027 -0.78977 -0.70655 -0.70208 Alpha occ. eigenvalues -- -0.66345 -0.60782 -0.57546 -0.56077 -0.51038 Alpha occ. eigenvalues -- -0.47496 -0.44305 -0.44221 -0.43921 -0.43268 Alpha occ. eigenvalues -- -0.41987 -0.41068 -0.40129 -0.39502 -0.36675 Alpha occ. eigenvalues -- -0.36106 -0.35545 -0.34364 -0.33676 -0.33039 Alpha occ. eigenvalues -- -0.32230 -0.28933 -0.28037 -0.25103 -0.24674 Alpha occ. eigenvalues -- -0.24145 -0.23527 Alpha virt. eigenvalues -- -0.09331 -0.05708 -0.03931 0.00118 0.04166 Alpha virt. eigenvalues -- 0.06001 0.06637 0.08847 0.09688 0.10282 Alpha virt. eigenvalues -- 0.11689 0.12430 0.13112 0.14314 0.17195 Alpha virt. eigenvalues -- 0.18953 0.19632 0.21375 0.23265 0.25036 Alpha virt. eigenvalues -- 0.25707 0.27161 0.28854 0.30894 0.31278 Alpha virt. eigenvalues -- 0.35504 0.36078 0.38983 0.40203 0.40446 Alpha virt. eigenvalues -- 0.41621 0.42813 0.43636 0.43675 0.45002 Alpha virt. eigenvalues -- 0.46441 0.47443 0.48241 0.48901 0.51394 Alpha virt. eigenvalues -- 0.51954 0.53210 0.54617 0.56101 0.56595 Alpha virt. eigenvalues -- 0.57632 0.58790 0.59593 0.60939 0.61237 Alpha virt. eigenvalues -- 0.61489 0.61783 0.62931 0.65564 0.65920 Alpha virt. eigenvalues -- 0.66514 0.67256 0.69445 0.70914 0.72908 Alpha virt. eigenvalues -- 0.74171 0.76446 0.78704 0.82704 0.83410 Alpha virt. eigenvalues -- 0.87499 0.89069 0.91521 0.93331 0.94469 Alpha virt. eigenvalues -- 1.00732 1.02596 1.03468 1.07196 1.10592 Alpha virt. eigenvalues -- 1.12754 1.13483 1.14581 1.16119 1.17571 Alpha virt. eigenvalues -- 1.19643 1.20728 1.21467 1.23768 1.25167 Alpha virt. eigenvalues -- 1.26246 1.28594 1.31359 1.33850 1.39395 Alpha virt. eigenvalues -- 1.44092 1.44688 1.47813 1.49959 1.52686 Alpha virt. eigenvalues -- 1.55158 1.55383 1.57510 1.58854 1.60015 Alpha virt. eigenvalues -- 1.62097 1.63280 1.63761 1.65881 1.66997 Alpha virt. eigenvalues -- 1.67142 1.69648 1.70575 1.71284 1.72939 Alpha virt. eigenvalues -- 1.73492 1.75541 1.76767 1.81751 1.82292 Alpha virt. eigenvalues -- 1.85662 1.86467 1.86790 1.89238 1.92692 Alpha virt. eigenvalues -- 1.92863 1.95169 1.98455 2.01715 2.02433 Alpha virt. eigenvalues -- 2.05597 2.06987 2.07604 2.13525 2.14232 Alpha virt. eigenvalues -- 2.17307 2.19516 2.20567 2.22821 2.23414 Alpha virt. eigenvalues -- 2.26001 2.29416 2.36572 2.38844 2.41428 Alpha virt. eigenvalues -- 2.42441 2.46033 2.49507 2.50614 2.54200 Alpha virt. eigenvalues -- 2.55096 2.56571 2.59817 2.62128 2.62362 Alpha virt. eigenvalues -- 2.64570 2.68409 2.71908 2.72555 2.77851 Alpha virt. eigenvalues -- 2.78199 2.81403 2.82689 2.84785 2.86751 Alpha virt. eigenvalues -- 2.90872 2.94300 2.99394 3.04299 3.06640 Alpha virt. eigenvalues -- 3.08429 3.11827 3.19726 3.30281 3.37374 Alpha virt. eigenvalues -- 3.45651 3.49145 3.52245 3.58169 3.68024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258383 0.166455 0.129907 -0.169877 0.153938 0.156637 2 C 0.166455 5.218281 0.201128 0.112462 -0.173980 0.124482 3 C 0.129907 0.201128 5.239813 0.169155 0.085692 -0.140944 4 C -0.169877 0.112462 0.169155 5.941257 0.162392 0.066625 5 C 0.153938 -0.173980 0.085692 0.162392 5.254266 0.248828 6 C 0.156637 0.124482 -0.140944 0.066625 0.248828 5.217983 7 C -0.002460 0.017242 -0.051683 0.102025 -0.095084 0.017348 8 O -0.000028 0.001257 0.012933 -0.162865 0.000999 0.000005 9 O -0.000039 -0.000007 0.004082 -0.116620 -0.003279 0.000758 10 O 0.006448 -0.000229 0.004942 -0.071019 0.308244 -0.055211 11 C 0.000122 0.000030 0.000119 -0.009355 -0.027815 -0.009497 12 O -0.000375 0.000084 -0.000973 0.003805 0.021317 -0.001856 13 C 0.000008 0.000000 0.000019 0.001301 0.006659 -0.001134 14 H 0.442691 -0.071650 0.013915 -0.001744 0.014748 -0.066494 15 H -0.075020 0.449832 -0.070989 0.015500 -0.001554 0.014016 16 H 0.014321 -0.065852 0.442755 -0.066284 0.014953 -0.001904 17 H -0.075975 0.014688 -0.002536 0.020904 -0.074533 0.445952 18 H 0.000006 -0.000019 -0.001355 0.019957 0.000011 0.000002 19 H -0.000001 0.000000 -0.000001 -0.000051 -0.000139 0.000053 20 H 0.000000 0.000000 -0.000003 -0.000142 -0.000259 -0.000005 21 H 0.000004 0.000000 -0.000002 -0.000061 -0.000148 0.000137 7 8 9 10 11 12 1 C -0.002460 -0.000028 -0.000039 0.006448 0.000122 -0.000375 2 C 0.017242 0.001257 -0.000007 -0.000229 0.000030 0.000084 3 C -0.051683 0.012933 0.004082 0.004942 0.000119 -0.000973 4 C 0.102025 -0.162865 -0.116620 -0.071019 -0.009355 0.003805 5 C -0.095084 0.000999 -0.003279 0.308244 -0.027815 0.021317 6 C 0.017348 0.000005 0.000758 -0.055211 -0.009497 -0.001856 7 C 4.756005 0.459308 0.702935 -0.005729 0.001450 -0.000249 8 O 0.459308 7.600709 -0.074891 -0.000009 0.000131 -0.000001 9 O 0.702935 -0.074891 7.686801 -0.006586 0.027677 -0.002969 10 O -0.005729 -0.000009 -0.006586 7.949064 0.280354 -0.082495 11 C 0.001450 0.000131 0.027677 0.280354 4.565339 0.670113 12 O -0.000249 -0.000001 -0.002969 -0.082495 0.670113 7.698156 13 C -0.002002 -0.000009 -0.008369 -0.096630 0.383628 -0.075137 14 H 0.000025 0.000000 0.000000 -0.000093 -0.000015 -0.000001 15 H -0.000188 -0.000020 0.000001 0.000005 0.000001 0.000000 16 H -0.021516 0.016638 0.000292 -0.000066 -0.000029 0.000001 17 H -0.000055 0.000001 0.000011 -0.001058 -0.000122 -0.000057 18 H -0.008681 0.302214 0.007129 0.000022 -0.000045 -0.000001 19 H 0.000067 0.000000 0.000051 0.004798 -0.001788 0.005629 20 H 0.000017 0.000014 0.008504 0.000654 0.005959 0.000316 21 H 0.000100 0.000000 0.000108 0.006819 0.000256 0.002528 13 14 15 16 17 18 1 C 0.000008 0.442691 -0.075020 0.014321 -0.075975 0.000006 2 C 0.000000 -0.071650 0.449832 -0.065852 0.014688 -0.000019 3 C 0.000019 0.013915 -0.070989 0.442755 -0.002536 -0.001355 4 C 0.001301 -0.001744 0.015500 -0.066284 0.020904 0.019957 5 C 0.006659 0.014748 -0.001554 0.014953 -0.074533 0.000011 6 C -0.001134 -0.066494 0.014016 -0.001904 0.445952 0.000002 7 C -0.002002 0.000025 -0.000188 -0.021516 -0.000055 -0.008681 8 O -0.000009 0.000000 -0.000020 0.016638 0.000001 0.302214 9 O -0.008369 0.000000 0.000001 0.000292 0.000011 0.007129 10 O -0.096630 -0.000093 0.000005 -0.000066 -0.001058 0.000022 11 C 0.383628 -0.000015 0.000001 -0.000029 -0.000122 -0.000045 12 O -0.075137 -0.000001 0.000000 0.000001 -0.000057 -0.000001 13 C 4.749790 0.000000 0.000000 0.000000 -0.000467 0.000000 14 H 0.000000 0.646920 -0.011310 -0.000259 -0.012111 0.000000 15 H 0.000000 -0.011310 0.653079 -0.011914 -0.000215 -0.000002 16 H 0.000000 -0.000259 -0.011914 0.646127 0.000019 -0.000521 17 H -0.000467 -0.012111 -0.000215 0.000019 0.657055 0.000000 18 H 0.000000 0.000000 -0.000002 -0.000521 0.000000 0.457085 19 H 0.358097 0.000000 0.000000 0.000000 0.000008 0.000000 20 H 0.349354 0.000000 0.000000 0.000000 0.000011 -0.000001 21 H 0.350984 0.000000 0.000000 0.000000 0.000094 0.000000 19 20 21 1 C -0.000001 0.000000 0.000004 2 C 0.000000 0.000000 0.000000 3 C -0.000001 -0.000003 -0.000002 4 C -0.000051 -0.000142 -0.000061 5 C -0.000139 -0.000259 -0.000148 6 C 0.000053 -0.000005 0.000137 7 C 0.000067 0.000017 0.000100 8 O 0.000000 0.000014 0.000000 9 O 0.000051 0.008504 0.000108 10 O 0.004798 0.000654 0.006819 11 C -0.001788 0.005959 0.000256 12 O 0.005629 0.000316 0.002528 13 C 0.358097 0.349354 0.350984 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000008 0.000011 0.000094 18 H 0.000000 -0.000001 0.000000 19 H 0.592172 -0.010416 -0.014515 20 H -0.010416 0.571483 -0.008674 21 H -0.014515 -0.008674 0.584331 Mulliken atomic charges: 1 1 C -0.005145 2 C 0.005795 3 C -0.035975 4 C -0.017365 5 C 0.104744 6 C -0.015781 7 C 0.131127 8 O -0.156388 9 O -0.225589 10 O -0.242223 11 C 0.113488 12 O -0.237835 13 C -0.016093 14 H 0.045379 15 H 0.038779 16 H 0.033238 17 H 0.028384 18 H 0.224198 19 H 0.066037 20 H 0.083188 21 H 0.078039 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040234 2 C 0.044574 3 C -0.002738 4 C -0.017365 5 C 0.104744 6 C 0.012603 7 C 0.131127 8 O 0.067810 9 O -0.225589 10 O -0.242223 11 C 0.113488 12 O -0.237835 13 C 0.211172 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): = 2278.4742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1260 Y= -0.1693 Z= -1.8262 Tot= 2.8078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1403 YY= -58.0207 ZZ= -80.2037 XY= 0.3605 XZ= 5.0508 YZ= 2.5555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3146 YY= 8.4342 ZZ= -13.7488 XY= 0.3605 XZ= 5.0508 YZ= 2.5555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.9175 YYY= 43.2931 ZZZ= -5.8386 XYY= 7.0643 XXY= -16.2622 XXZ= -2.7833 XZZ= -2.3798 YZZ= 10.7244 YYZ= -1.8536 XYZ= -3.1185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1483.5007 YYYY= -730.4461 ZZZZ= -200.1609 XXXY= 7.7241 XXXZ= 36.4416 YYYX= -3.0373 YYYZ= 8.0268 ZZZX= 10.3303 ZZZY= 1.5186 XXYY= -438.5456 XXZZ= -340.9914 YYZZ= -204.3364 XXYZ= 5.6872 YYXZ= 0.2189 ZZXY= 5.1748 N-N= 7.791168510522D+02 E-N=-3.072253116812D+03 KE= 6.417323628857D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 05:29:31 2003, MaxMem= 12582912 cpu: 1.4 (Enter /mf/frisch/g03/l9999.exe) Test job not archived. 1\1\GINC-GORDY\FOpt\RBVWN5+P86\SVP/Auto\C9H8O4\FRISCH\11-Nov-2003\0\\# P BVP86/SVP/AUTO OPT=READFC GEOM=ALLCHECK GUESS=READ SCRF=COSMO TEST\\ Gaussian Test Job 698 aspirin COSMO optimization\\0,1\C,-1.934916112,- 2.3289822654,0.1019190224\C,-2.7913374643,-1.2684682457,-0.2436460227\ C,-2.2980733485,0.0422714875,-0.2719543449\C,-0.9445757557,0.327517119 ,0.0313123734\C,-0.0971617297,-0.7596291161,0.373377737\C,-0.589968358 2,-2.072794576,0.4098256842\C,-0.4489811785,1.7387176039,0.0200415117\ O,-1.4447904209,2.6308026529,-0.1879184725\O,0.7154969808,2.0891219675 ,0.1777858787\O,1.2231028644,-0.5655577753,0.7617030075\C,2.1705979214 ,-0.3007798341,-0.211779218\O,1.9223139842,-0.3644130677,-1.3982474111 \C,3.4868858242,0.0459109745,0.4239736\H,-2.3125779382,-3.3623923628,0 .1319653578\H,-3.8463104493,-1.462664446,-0.4875561795\H,-2.9644484772 ,0.8752173151,-0.5338650704\H,0.0970335945,-2.8855139904,0.686949236\H ,-1.0315478151,3.524303206,-0.1933362468\H,4.2911353169,0.0095333001,- 0.3310471115\H,3.4125445944,1.0736978394,0.8341245089\H,3.7103651144,- 0.6343899652,1.2677594265\\Version=SGI64-G03RevB.05\State=1-A\HF=-648. 291883\RMSD=9.418e-09\RMSF=2.193e-05\Dipole=-0.8339997,-0.1834187,0.70 07854\PG=C01 [X(C9H8O4)]\\@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 3 hours 59 minutes 5.9 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Tue Nov 11 05:29:31 2003. Initial command: /mf/frisch/g03/l1.exe /gordy/s0/scratch/Gau-985756.inp -scrdir=/gordy/s0/scratch/,17000mw,/gordy/s1/scratch/,17000mw Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /mf/frisch/g03/l1.exe PID= 990102. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.05, 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., Pittsburgh PA, 2003. ****************************************** Gaussian 03: SGI64-G03RevB.05 8-Nov-2003 11-Nov-2003 ****************************************** %chk=test698 %nosave ------------------------------------------------------------- #p BVP86/TZVP/Auto geom=allcheck guess=read scrf=cosmors test ------------------------------------------------------------- 1/29=7,38=1/1; 2/40=1/2; 3/5=19,7=101,11=2,16=1,25=1,30=1,70=12101,72=1,74=418,82=28/1,2,3; 4/5=1/1; 5/5=2,32=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Nov 11 05:29:32 2003, MaxMem= 0 cpu: 0.7 (Enter /mf/frisch/g03/l101.exe) ------------------------------------------------ Gaussian Test Job 698 aspirin COSMO optimization ------------------------------------------------ Redundant internal coordinates taken from checkpoint file: test698.chk Charge = 0 Multiplicity = 1 C,0,-1.934916112,-2.3289822654,0.1019190224 C,0,-2.7913374643,-1.2684682457,-0.2436460227 C,0,-2.2980733485,0.0422714875,-0.2719543449 C,0,-0.9445757557,0.327517119,0.0313123734 C,0,-0.0971617297,-0.7596291161,0.373377737 C,0,-0.5899683582,-2.072794576,0.4098256842 C,0,-0.4489811785,1.7387176039,0.0200415117 O,0,-1.4447904209,2.6308026529,-0.1879184725 O,0,0.7154969808,2.0891219675,0.1777858787 O,0,1.2231028644,-0.5655577753,0.7617030075 C,0,2.1705979214,-0.3007798341,-0.211779218 O,0,1.9223139842,-0.3644130677,-1.3982474111 C,0,3.4868858242,0.0459109745,0.4239736 H,0,-2.3125779382,-3.3623923628,0.1319653578 H,0,-3.8463104493,-1.462664446,-0.4875561795 H,0,-2.9644484772,0.8752173151,-0.5338650704 H,0,0.0970335945,-2.8855139904,0.686949236 H,0,-1.0315478151,3.524303206,-0.1933362468 H,0,4.2911353169,0.0095333001,-0.3310471115 H,0,3.4125445944,1.0736978394,0.8341245089 H,0,3.7103651144,-0.6343899652,1.2677594265 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 16 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 IAtSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -5.6000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 16 12 1 1 1 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= -3.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 IAtSpn= 1 AtZEff= -1.0000000 AtQMom= 0.0000000 AtGFac= 2.7928460 Leave Link 101 at Tue Nov 11 05:29:32 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934916 -2.328982 0.101919 2 6 0 -2.791337 -1.268468 -0.243646 3 6 0 -2.298073 0.042271 -0.271954 4 6 0 -0.944576 0.327517 0.031312 5 6 0 -0.097162 -0.759629 0.373378 6 6 0 -0.589968 -2.072795 0.409826 7 6 0 -0.448981 1.738718 0.020042 8 8 0 -1.444790 2.630803 -0.187918 9 8 0 0.715497 2.089122 0.177786 10 8 0 1.223103 -0.565558 0.761703 11 6 0 2.170598 -0.300780 -0.211779 12 8 0 1.922314 -0.364413 -1.398247 13 6 0 3.486886 0.045911 0.423974 14 1 0 -2.312578 -3.362392 0.131965 15 1 0 -3.846310 -1.462664 -0.487556 16 1 0 -2.964448 0.875217 -0.533865 17 1 0 0.097034 -2.885514 0.686949 18 1 0 -1.031548 3.524303 -0.193336 19 1 0 4.291135 0.009533 -0.331047 20 1 0 3.412545 1.073698 0.834125 21 1 0 3.710365 -0.634390 1.267759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406258 0.000000 3 C 2.427861 1.400767 0.000000 4 C 2.835974 2.456278 1.416083 0.000000 5 C 2.431851 2.810377 2.429714 1.420213 0.000000 6 C 1.403326 2.433103 2.802847 2.455711 1.403065 7 C 4.331384 3.820907 2.526328 1.495737 2.547618 8 O 4.992364 4.125604 2.726838 2.367150 3.691366 9 O 5.152678 4.873285 3.670622 2.424984 2.968847 10 O 3.676692 4.197683 3.719756 2.455582 1.389805 11 C 4.589908 5.055516 4.482224 3.187186 2.386563 12 O 4.581294 4.936490 4.386980 3.277417 2.715351 13 C 5.927881 6.448984 5.826670 4.457728 3.673806 14 H 1.100667 2.180553 3.428571 3.936622 3.426474 15 H 2.179774 1.100078 2.169874 3.448774 3.910445 16 H 3.425063 2.170157 1.098386 2.167784 3.423032 17 H 2.186506 3.438536 3.902302 3.440695 2.157643 18 H 5.929941 5.105884 3.706051 3.205850 4.421122 19 H 6.664820 7.197385 6.589555 5.257860 4.510541 20 H 6.380415 6.718295 5.907487 4.492860 3.986404 21 H 6.008330 6.705113 6.239385 4.911470 3.913165 6 7 8 9 10 6 C 0.000000 7 C 3.833984 0.000000 8 O 4.817867 1.353033 0.000000 9 O 4.368024 1.226245 2.256989 0.000000 10 O 2.383864 2.942042 4.270381 2.765131 0.000000 11 C 3.338736 3.327985 4.654651 2.825015 1.384024 12 O 3.535429 3.472426 4.666220 3.155966 2.279197 13 C 4.594546 4.303464 5.601563 3.451944 2.369107 14 H 2.169713 5.432020 6.064138 6.236212 4.551911 15 H 3.432392 4.695567 4.755371 5.819618 5.297584 16 H 3.901215 2.716619 2.347577 3.939798 4.614100 17 H 1.099674 4.703872 5.794166 5.038725 2.579887 18 H 5.646796 1.890299 0.984450 2.291210 4.766814 19 H 5.358186 5.057870 6.308120 4.167588 3.307213 20 H 5.108870 4.002045 5.202197 2.955661 2.736066 21 H 4.614968 4.948596 6.273445 4.192230 2.539154 11 12 13 14 15 11 C 0.000000 12 O 1.213837 0.000000 13 C 1.502328 2.436543 0.000000 14 H 5.439715 5.409597 6.733170 0.000000 15 H 6.134266 5.942436 7.542046 2.518950 0.000000 16 H 5.277822 5.115104 6.574566 4.338848 2.499103 17 H 3.433400 3.746417 4.489266 2.518263 4.353611 18 H 4.988521 5.029833 5.735549 7.012377 5.734047 19 H 2.146438 2.624894 1.103720 7.429219 8.271027 20 H 2.127330 3.045067 1.109097 7.276603 7.801984 21 H 2.161299 3.221429 1.106674 6.708790 7.801956 16 17 18 19 20 16 H 0.000000 17 H 5.000616 0.000000 18 H 3.296926 6.567675 0.000000 19 H 7.309859 5.196932 6.379932 0.000000 20 H 6.525092 5.166201 5.177944 1.806099 0.000000 21 H 7.076574 4.296634 6.474200 1.818822 1.787261 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326907 -1.939411 -0.051305 2 6 0 2.981922 -0.723230 0.212178 3 6 0 2.257032 0.475217 0.191998 4 6 0 0.867282 0.491938 -0.079310 5 6 0 0.226097 -0.748555 -0.338281 6 6 0 0.950788 -1.949914 -0.326090 7 6 0 0.121233 1.787649 -0.121404 8 8 0 0.940867 2.856318 0.008387 9 8 0 -1.091250 1.910778 -0.257048 10 8 0 -1.116284 -0.819960 -0.691089 11 6 0 -2.072649 -0.679189 0.299402 12 8 0 -1.788488 -0.631217 1.478533 13 6 0 -3.445107 -0.613636 -0.308096 14 1 0 2.887196 -2.886760 -0.042730 15 1 0 4.060162 -0.708228 0.429768 16 1 0 2.765099 1.428761 0.389668 17 1 0 0.418369 -2.888196 -0.539255 18 1 0 0.370730 3.658479 -0.016632 19 1 0 -4.210615 -0.754416 0.474448 20 1 0 -3.570757 0.386372 -0.771014 21 1 0 -3.559968 -1.368592 -1.109080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1190525 0.7424031 0.4918081 Leave Link 202 at Tue Nov 11 05:29:33 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: TZVP (5D, 7F) There are 295 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 295 basis functions, 519 primitive gaussians, 308 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1168510522 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1376 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. XCosmo : -1.000 (infinite dielectric limit) Polarization charges : Electronic and nuclear charges. Charge compensation : Type 3 (Electronic density weighted correction). Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 1525 GePol: Average area of tesserae = 0.14 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 11 GePol: Fraction of small tesserae (<1% of avg) = 0.72% GePol: Total count of vertices = 5176 GePol: Maximum number of vertices in a tessera = 6 GePol: Cavity surface area = 210.650 Ang**2 GePol: Cavity volume = 199.561 Ang**3 Leave Link 301 at Tue Nov 11 05:29:33 2003, MaxMem= 12582912 cpu: 0.5 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T NBF= 295 NBsUse= 295 1.00D-06 NBFU= 295 NBasis= 295 NBas6D= 308 NTT= 43660 NTT6D= 47586 NDBShl= 222 NDBF= 1376 NDBF6D= 1608 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1347 S*AI*S= 9.23556766579 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1331 NPtTot= 169796 NUsed= 179198 NTot= 179230 NSgBfM= 302 302 302 302. Leave Link 302 at Tue Nov 11 05:30:35 2003, MaxMem= 12582912 cpu: 60.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 05:30:35 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the checkpoint file: test698.chk Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Leave Link 401 at Tue Nov 11 05:30:36 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 179197 words used for storage of precomputed grid. IEnd= 532271 IEndB= 532271 NGot= 12582912 MDV= 12162454 LenX= 12162454 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 55 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14319D-09 Emax= 0.55015D-09 QIter: Polarization charges converged after 55 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13632D-09 Emax= 0.55474D-09 E= -648.720063563288 DIIS: error= 1.06D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.720063563288 IErMin= 1 ErrMin= 1.06D-01 ErrMax= 1.06D-01 EMaxC= 1.00D-01 BMatC= 3.92D+00 BMatP= 3.92D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.94D-02 MaxDP=1.51D+00 OVMax= 3.25D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.77D-03 CP: 8.02D-01 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.68778D-10 Emax= 0.41764D-09 E= -648.786645290977 Delta-E= -0.066581727689 Rises=F Damp=T DIIS: error= 7.93D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.786645290977 IErMin= 2 ErrMin= 7.93D-02 ErrMax= 7.93D-02 EMaxC= 1.00D-01 BMatC= 2.21D+00 BMatP= 3.92D+00 IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-01 Coeff-Com: -0.300D+01 0.400D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.621D+00 0.162D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.21D-02 MaxDP=1.14D+00 DE=-6.66D-02 OVMax= 4.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.81D-03 CP: 2.07D-01 3.00D+00 QIter: Polarization charges converged after 39 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13561D-09 Emax= 0.82065D-09 E= -648.988371852121 Delta-E= -0.201726561143 Rises=F Damp=F DIIS: error= 4.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.988371852121 IErMin= 3 ErrMin= 4.58D-04 ErrMax= 4.58D-04 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 2.21D+00 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03 Coeff-Com: 0.606D+00-0.808D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.603D+00-0.804D+00 0.120D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=4.56D-03 DE=-2.02D-01 OVMax= 6.72D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-04 CP: 2.05D-01 3.00D+00 1.02D+00 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14676D-09 Emax= 0.81771D-09 E= -648.988478065721 Delta-E= -0.000106213600 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.988478065721 IErMin= 3 ErrMin= 4.58D-04 ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 1.80D-04 IDIUse=3 WtCom= 2.08D-01 WtEn= 7.92D-01 Coeff-Com: 0.124D+01-0.165D+01 0.997D+00 0.416D+00 Coeff-En: 0.000D+00 0.000D+00 0.371D+00 0.629D+00 Coeff: 0.257D+00-0.343D+00 0.501D+00 0.585D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=6.14D-03 DE=-1.06D-04 OVMax= 1.37D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.67D-04 CP: 2.04D-01 3.00D+00 1.02D+00 8.90D-01 QIter: Polarization charges converged after 39 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13154D-09 Emax= 0.64973D-09 E= -648.988232960487 Delta-E= 0.000245105234 Rises=F Damp=F DIIS: error= 1.90D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -648.988478065721 IErMin= 3 ErrMin= 4.58D-04 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 8.34D-04 BMatP= 1.80D-04 IDIUse=3 WtCom= 1.86D-01 WtEn= 8.14D-01 Coeff-Com: 0.234D+00-0.311D+00 0.199D+00 0.527D+00 0.352D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.585D+00 0.415D+00 Coeff: 0.435D-01-0.581D-01 0.372D-01 0.574D+00 0.404D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.48D-05 MaxDP=3.13D-03 DE= 2.45D-04 OVMax= 7.21D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 2.04D-01 3.00D+00 1.02D+00 9.79D-01 5.15D-01 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17888D-09 Emax= 0.95356D-09 E= -648.988844291153 Delta-E= -0.000611330666 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.988844291153 IErMin= 6 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 7.90D-06 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.318D-02-0.428D-02 0.240D-01 0.326D+00 0.212D+00 0.438D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.317D-02-0.427D-02 0.240D-01 0.326D+00 0.212D+00 0.439D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=3.41D-04 DE=-6.11D-04 OVMax= 6.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.80D-06 CP: 2.04D-01 3.00D+00 1.02D+00 1.00D+00 4.79D-01 CP: 7.19D-01 QIter: Polarization charges converged after 37 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10554D-09 Emax= 0.56699D-09 E= -648.988850842621 Delta-E= -0.000006551467 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.988850842621 IErMin= 7 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 7.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.581D-01-0.209D-01 0.122D+00 0.783D-01 0.303D+00 Coeff-Com: 0.503D+00 Coeff: -0.436D-01 0.581D-01-0.209D-01 0.122D+00 0.783D-01 0.303D+00 Coeff: 0.503D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=1.41D-04 DE=-6.55D-06 OVMax= 1.77D-04 QIter: Polarization charges converged after 36 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19531D-09 Emax= 0.95621D-09 Error on nuclear polarization charges = 0.02257 Error on electronic polarization charges = -0.05137 SCF Done: E(RB-VWN5+P8) = -648.988850843 A.U. after 7 cycles Convg = 0.5196D-05 -V/T = 2.0045 S**2 = 0.0000 KE= 6.460576886305D+02 PE=-3.077408240928D+03 EE= 1.003244850402D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.965245 (a.u.) = -648.988851 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.974306 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -14.81 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 14.01 0.004 -0.19 1.65 -1.04 2 C2 14.02 0.012 -0.15 1.65 -1.04 3 C3 12.45 0.008 -0.12 1.46 -0.96 4 C4 5.58 0.004 -0.06 0.66 -0.25 5 C5 5.05 0.004 -0.10 0.59 -0.26 6 C6 13.60 0.003 -0.19 1.60 -0.88 7 C7 10.32 -0.035 -0.02 1.21 -0.73 8 O8 14.10 0.062 -0.52 1.75 -1.26 9 O9 15.92 0.182 -2.63 1.98 -1.15 10 O10 8.29 0.069 -0.61 1.03 -0.56 11 C11 6.56 -0.012 -0.10 0.77 -0.27 12 O12 18.77 0.219 -4.64 2.33 -1.53 13 C13 18.61 -0.029 -0.05 2.19 -1.35 14 H14 6.54 -0.052 -0.64 0.92 -0.82 15 H15 6.54 -0.050 -0.58 0.92 -0.82 16 H16 5.61 -0.043 -0.31 0.79 -0.58 17 H17 6.53 -0.054 -0.52 0.92 -0.80 18 H18 8.41 -0.155 -2.79 1.19 -0.92 19 H19 6.58 -0.044 -0.18 0.93 -0.74 20 H20 6.56 -0.048 -0.06 0.93 -0.56 21 H21 6.61 -0.047 -0.37 0.93 -0.76 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.988850843 a.u. -------------------------------------------------------------------- Recomputed dielectric energy= -0.023758 old= -0.023606 diff=-1.52D-04 Leave Link 502 at Tue Nov 11 05:34:12 2003, MaxMem= 12582912 cpu: 214.4 (Enter /mf/frisch/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -18.83888 -18.82874 -18.78041 -18.77667 -10.04721 Alpha occ. eigenvalues -- -10.04599 -9.99225 -9.94549 -9.93081 -9.92954 Alpha occ. eigenvalues -- -9.92634 -9.92283 -9.91428 -1.04293 -1.03367 Alpha occ. eigenvalues -- -0.96285 -0.94790 -0.80620 -0.72292 -0.71844 Alpha occ. eigenvalues -- -0.67970 -0.62312 -0.58939 -0.57409 -0.52382 Alpha occ. eigenvalues -- -0.48746 -0.46159 -0.45479 -0.45183 -0.44986 Alpha occ. eigenvalues -- -0.43082 -0.42338 -0.41255 -0.40680 -0.37965 Alpha occ. eigenvalues -- -0.37161 -0.36833 -0.35388 -0.34632 -0.34111 Alpha occ. eigenvalues -- -0.33199 -0.30399 -0.29476 -0.26318 -0.25963 Alpha occ. eigenvalues -- -0.25570 -0.24602 Alpha virt. eigenvalues -- -0.10523 -0.06779 -0.05428 -0.01251 0.02162 Alpha virt. eigenvalues -- 0.03292 0.04127 0.06985 0.07853 0.08341 Alpha virt. eigenvalues -- 0.08589 0.09536 0.09734 0.10768 0.11594 Alpha virt. eigenvalues -- 0.12618 0.13191 0.13377 0.16057 0.16883 Alpha virt. eigenvalues -- 0.17056 0.17664 0.18635 0.19359 0.19546 Alpha virt. eigenvalues -- 0.20326 0.21468 0.21995 0.23114 0.23786 Alpha virt. eigenvalues -- 0.24585 0.25777 0.26333 0.27444 0.28045 Alpha virt. eigenvalues -- 0.28627 0.29643 0.30889 0.31343 0.32470 Alpha virt. eigenvalues -- 0.34018 0.34630 0.34695 0.36014 0.36222 Alpha virt. eigenvalues -- 0.37184 0.38224 0.38745 0.39538 0.40057 Alpha virt. eigenvalues -- 0.40704 0.41407 0.42052 0.42193 0.43366 Alpha virt. eigenvalues -- 0.44007 0.44768 0.46367 0.46818 0.47150 Alpha virt. eigenvalues -- 0.49467 0.50654 0.51242 0.51999 0.52812 Alpha virt. eigenvalues -- 0.53999 0.55225 0.56651 0.59555 0.60829 Alpha virt. eigenvalues -- 0.61939 0.63392 0.64590 0.65686 0.66973 Alpha virt. eigenvalues -- 0.70007 0.71978 0.73347 0.74143 0.75227 Alpha virt. eigenvalues -- 0.78110 0.81702 0.84334 0.86266 0.90951 Alpha virt. eigenvalues -- 0.92969 1.10584 1.13077 1.14182 1.16252 Alpha virt. eigenvalues -- 1.17181 1.17548 1.19082 1.20373 1.21585 Alpha virt. eigenvalues -- 1.22410 1.23015 1.24061 1.24507 1.26040 Alpha virt. eigenvalues -- 1.26914 1.28248 1.30149 1.31021 1.32691 Alpha virt. eigenvalues -- 1.33320 1.34725 1.35613 1.35730 1.36595 Alpha virt. eigenvalues -- 1.37328 1.38986 1.39812 1.40969 1.42026 Alpha virt. eigenvalues -- 1.42167 1.43419 1.43977 1.45268 1.45306 Alpha virt. eigenvalues -- 1.46004 1.47353 1.49331 1.50617 1.50946 Alpha virt. eigenvalues -- 1.51549 1.53023 1.55388 1.56655 1.58291 Alpha virt. eigenvalues -- 1.64490 1.65969 1.68418 1.70069 1.70663 Alpha virt. eigenvalues -- 1.71327 1.72152 1.74979 1.77651 1.78656 Alpha virt. eigenvalues -- 1.79995 1.81563 1.83542 1.84244 1.85153 Alpha virt. eigenvalues -- 1.87566 1.88312 1.90105 1.93853 1.96304 Alpha virt. eigenvalues -- 1.97656 1.98630 2.04660 2.07159 2.08667 Alpha virt. eigenvalues -- 2.10125 2.13005 2.13435 2.16106 2.17770 Alpha virt. eigenvalues -- 2.19061 2.20138 2.20266 2.21661 2.22766 Alpha virt. eigenvalues -- 2.24569 2.25645 2.27864 2.28664 2.38785 Alpha virt. eigenvalues -- 2.39124 2.40210 2.41141 2.43507 2.44632 Alpha virt. eigenvalues -- 2.46665 2.48651 2.50005 2.50272 2.51433 Alpha virt. eigenvalues -- 2.52691 2.53219 2.54293 2.55483 2.57198 Alpha virt. eigenvalues -- 2.57979 2.59205 2.59792 2.60402 2.63194 Alpha virt. eigenvalues -- 2.64955 2.65379 2.67870 2.69299 2.72076 Alpha virt. eigenvalues -- 2.72760 2.77038 2.78540 2.81665 2.84307 Alpha virt. eigenvalues -- 2.85257 2.87428 2.89656 2.91021 2.91447 Alpha virt. eigenvalues -- 2.93428 2.96117 2.98334 2.99626 3.01005 Alpha virt. eigenvalues -- 3.03035 3.04371 3.07102 3.07437 3.09271 Alpha virt. eigenvalues -- 3.09785 3.11378 3.13717 3.18218 3.19076 Alpha virt. eigenvalues -- 3.19811 3.21607 3.23546 3.25679 3.28617 Alpha virt. eigenvalues -- 3.39277 3.41900 3.43633 3.52877 3.83083 Alpha virt. eigenvalues -- 3.83925 3.99992 4.09992 4.12054 4.19633 Alpha virt. eigenvalues -- 21.04230 21.52951 21.58373 21.65415 21.74409 Alpha virt. eigenvalues -- 21.78848 21.79457 21.84698 21.93126 43.08813 Alpha virt. eigenvalues -- 43.14400 43.18268 43.32463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203196 0.297645 0.058162 -0.193314 0.094007 0.266504 2 C 0.297645 5.224820 0.265088 0.130219 -0.178176 0.077906 3 C 0.058162 0.265088 5.415296 0.082568 0.066288 -0.183871 4 C -0.193314 0.130219 0.082568 6.575969 -0.122312 0.104263 5 C 0.094007 -0.178176 0.066288 -0.122312 5.716609 0.235062 6 C 0.266504 0.077906 -0.183871 0.104263 0.235062 5.331334 7 C 0.002520 0.015080 -0.074619 -0.020413 -0.114618 0.031540 8 O 0.000527 -0.002439 0.003252 -0.205883 0.007724 -0.000027 9 O -0.000168 -0.000667 0.008151 -0.148833 -0.009197 0.004190 10 O 0.009991 0.000415 0.012888 0.026118 0.156790 -0.044587 11 C -0.000136 -0.000816 0.001625 -0.026043 -0.056813 -0.005362 12 O -0.001219 0.000380 -0.002701 -0.024532 0.037630 0.005236 13 C 0.000034 -0.000051 -0.000128 -0.005557 0.001765 0.002257 14 H 0.441583 -0.069904 0.019618 -0.006051 0.022074 -0.066263 15 H -0.062592 0.431688 -0.056970 0.018285 -0.003579 0.016043 16 H 0.015526 -0.058827 0.430588 -0.059655 0.024363 -0.005014 17 H -0.054818 0.013992 -0.003079 0.023392 -0.069260 0.429402 18 H 0.000007 0.000069 -0.000056 0.021975 -0.001821 0.000016 19 H -0.000017 0.000003 -0.000010 0.000219 0.000380 0.000063 20 H -0.000011 0.000009 -0.000059 0.002228 -0.002346 -0.000541 21 H 0.000080 -0.000012 0.000030 -0.001022 -0.000658 0.001039 7 8 9 10 11 12 1 C 0.002520 0.000527 -0.000168 0.009991 -0.000136 -0.001219 2 C 0.015080 -0.002439 -0.000667 0.000415 -0.000816 0.000380 3 C -0.074619 0.003252 0.008151 0.012888 0.001625 -0.002701 4 C -0.020413 -0.205883 -0.148833 0.026118 -0.026043 -0.024532 5 C -0.114618 0.007724 -0.009197 0.156790 -0.056813 0.037630 6 C 0.031540 -0.000027 0.004190 -0.044587 -0.005362 0.005236 7 C 5.024451 0.390042 0.622318 -0.019144 -0.023147 0.000690 8 O 0.390042 7.873589 -0.098378 0.000083 0.000070 -0.000098 9 O 0.622318 -0.098378 7.968504 -0.004778 0.020241 -0.008365 10 O -0.019144 0.000083 -0.004778 8.056571 0.190702 -0.117256 11 C -0.023147 0.000070 0.020241 0.190702 4.891855 0.595238 12 O 0.000690 -0.000098 -0.008365 -0.117256 0.595238 7.945057 13 C -0.001201 -0.000057 -0.005920 -0.114794 0.219328 -0.104965 14 H -0.000082 0.000000 -0.000001 -0.000209 -0.000079 -0.000015 15 H -0.000657 -0.000107 0.000002 0.000010 0.000000 0.000002 16 H -0.027493 0.015807 0.000559 -0.000171 -0.000030 0.000023 17 H -0.000622 0.000007 0.000066 0.001795 -0.001604 -0.000795 18 H -0.020191 0.289105 0.002503 0.000072 -0.000015 -0.000016 19 H 0.000180 0.000001 0.000075 0.006029 -0.041120 0.007048 20 H -0.000425 0.000027 0.005568 0.000061 -0.013510 -0.000211 21 H 0.000215 0.000001 0.000193 0.009675 -0.026503 0.002757 13 14 15 16 17 18 1 C 0.000034 0.441583 -0.062592 0.015526 -0.054818 0.000007 2 C -0.000051 -0.069904 0.431688 -0.058827 0.013992 0.000069 3 C -0.000128 0.019618 -0.056970 0.430588 -0.003079 -0.000056 4 C -0.005557 -0.006051 0.018285 -0.059655 0.023392 0.021975 5 C 0.001765 0.022074 -0.003579 0.024363 -0.069260 -0.001821 6 C 0.002257 -0.066263 0.016043 -0.005014 0.429402 0.000016 7 C -0.001201 -0.000082 -0.000657 -0.027493 -0.000622 -0.020191 8 O -0.000057 0.000000 -0.000107 0.015807 0.000007 0.289105 9 O -0.005920 -0.000001 0.000002 0.000559 0.000066 0.002503 10 O -0.114794 -0.000209 0.000010 -0.000171 0.001795 0.000072 11 C 0.219328 -0.000079 0.000000 -0.000030 -0.001604 -0.000015 12 O -0.104965 -0.000015 0.000002 0.000023 -0.000795 -0.000016 13 C 5.313191 -0.000003 0.000000 0.000000 -0.000701 -0.000037 14 H -0.000003 0.514119 -0.006675 -0.000092 -0.007078 0.000000 15 H 0.000000 -0.006675 0.510732 -0.006375 -0.000090 -0.000002 16 H 0.000000 -0.000092 -0.006375 0.503779 -0.000010 -0.000412 17 H -0.000701 -0.007078 -0.000090 -0.000010 0.505167 -0.000001 18 H -0.000037 0.000000 -0.000002 -0.000412 -0.000001 0.369578 19 H 0.395572 0.000000 0.000000 0.000000 0.000034 0.000001 20 H 0.372269 0.000000 0.000000 -0.000001 0.000018 0.000009 21 H 0.373886 0.000000 0.000000 0.000000 0.000027 0.000000 19 20 21 1 C -0.000017 -0.000011 0.000080 2 C 0.000003 0.000009 -0.000012 3 C -0.000010 -0.000059 0.000030 4 C 0.000219 0.002228 -0.001022 5 C 0.000380 -0.002346 -0.000658 6 C 0.000063 -0.000541 0.001039 7 C 0.000180 -0.000425 0.000215 8 O 0.000001 0.000027 0.000001 9 O 0.000075 0.005568 0.000193 10 O 0.006029 0.000061 0.009675 11 C -0.041120 -0.013510 -0.026503 12 O 0.007048 -0.000211 0.002757 13 C 0.395572 0.372269 0.373886 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 -0.000001 0.000000 17 H 0.000034 0.000018 0.000027 18 H 0.000001 0.000009 0.000000 19 H 0.494294 -0.017168 -0.019203 20 H -0.017168 0.485739 -0.018673 21 H -0.019203 -0.018673 0.501578 Mulliken atomic charges: 1 1 C -0.077508 2 C -0.146423 3 C -0.042061 4 C -0.171621 5 C 0.196089 6 C -0.199192 7 C 0.215575 8 O -0.273247 9 O -0.356065 10 O -0.170264 11 C 0.276119 12 O -0.333889 13 C -0.444890 14 H 0.159058 15 H 0.160285 16 H 0.167436 17 H 0.164157 18 H 0.339217 19 H 0.173617 20 H 0.187018 21 H 0.176589 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081550 2 C 0.013862 3 C 0.125375 4 C -0.171621 5 C 0.196089 6 C -0.035035 7 C 0.215575 8 O 0.065970 9 O -0.356065 10 O -0.170264 11 C 0.276119 12 O -0.333889 13 C 0.092334 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): = 2279.8287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4075 Y= -0.5818 Z= -2.0683 Tot= 3.2268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3221 YY= -58.5246 ZZ= -82.3397 XY= 0.4551 XZ= 5.6650 YZ= 2.8985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7401 YY= 8.5375 ZZ= -15.2776 XY= 0.4551 XZ= 5.6650 YZ= 2.8985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7653 YYY= 38.8928 ZZZ= -7.7308 XYY= 9.1537 XXY= -20.2366 XXZ= -3.4500 XZZ= -1.2899 YZZ= 10.4979 YYZ= -2.5188 XYZ= -3.4644 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1462.9496 YYYY= -739.1408 ZZZZ= -215.2764 XXXY= 8.1704 XXXZ= 44.7060 YYYX= -6.7960 YYYZ= 11.2336 ZZZX= 13.3810 ZZZY= 2.9879 XXYY= -443.0732 XXZZ= -350.6197 YYZZ= -212.1903 XXYZ= 6.9062 YYXZ= 1.5137 ZZXY= 5.2550 N-N= 7.791168510522D+02 E-N=-3.077412945693D+03 KE= 6.460576886305D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 05:34:14 2003, MaxMem= 12582912 cpu: 1.9 (Enter /mf/frisch/g03/l9999.exe) Test job not archived. 1\1\GINC-GORDY\SP\RBVWN5+P86\TZVP/Auto\C9H8O4\FRISCH\11-Nov-2003\0\\#P BVP86/TZVP/AUTO GEOM=ALLCHECK GUESS=READ SCRF=COSMORS TEST\\Gaussian Test Job 698 aspirin COSMO optimization\\0,1\C,0,-1.934916112,-2.32898 22654,0.1019190224\C,0,-2.7913374643,-1.2684682457,-0.2436460227\C,0,- 2.2980733485,0.0422714875,-0.2719543449\C,0,-0.9445757557,0.327517119, 0.0313123734\C,0,-0.0971617297,-0.7596291161,0.373377737\C,0,-0.589968 3582,-2.072794576,0.4098256842\C,0,-0.4489811785,1.7387176039,0.020041 5117\O,0,-1.4447904209,2.6308026529,-0.1879184725\O,0,0.7154969808,2.0 891219675,0.1777858787\O,0,1.2231028644,-0.5655577753,0.7617030075\C,0 ,2.1705979214,-0.3007798341,-0.211779218\O,0,1.9223139842,-0.364413067 7,-1.3982474111\C,0,3.4868858242,0.0459109745,0.4239736\H,0,-2.3125779 382,-3.3623923628,0.1319653578\H,0,-3.8463104493,-1.462664446,-0.48755 61795\H,0,-2.9644484772,0.8752173151,-0.5338650704\H,0,0.0970335945,-2 .8855139904,0.686949236\H,0,-1.0315478151,3.524303206,-0.1933362468\H, 0,4.2911353169,0.0095333001,-0.3310471115\H,0,3.4125445944,1.073697839 4,0.8341245089\H,0,3.7103651144,-0.6343899652,1.2677594265\\Version=SG I64-G03RevB.05\State=1-A\HF=-648.9888508\RMSD=5.196e-06\Dipole=-0.9164 692,-0.3583891,0.802099\PG=C01 [X(C9H8O4)]\\@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 4 minutes 41.6 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 03 at Tue Nov 11 05:34:14 2003.