Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-28366.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 28367. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- Salicylate_4063 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.2803 -1.876 0.4557 O -1.6652 -1.6125 -0.0575 O 0.7512 -2.8122 -0.5573 C 1.1717 -1.7787 -0.0586 C -0.9727 -0.5594 -0.0679 C 0.4485 -0.5889 -0.0631 C -1.6684 0.6667 -0.0635 C 1.1343 0.6545 -0.0574 C -0.964 1.8822 -0.0585 C 0.4402 1.8769 -0.0561 H 2.6406 -1.1875 0.8695 H -2.5448 -1.579 -0.052 H -2.6918 0.6863 -0.0605 H 2.1573 0.6982 -0.0626 H -1.4723 2.7689 -0.056 H 0.9551 2.7606 -0.0543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.226 estimate D2E/DX2 ! ! R2 R(1,11) 0.8804 estimate D2E/DX2 ! ! R3 R(2,5) 1.2604 estimate D2E/DX2 ! ! R4 R(2,12) 0.8803 estimate D2E/DX2 ! ! R5 R(3,4) 1.2221 estimate D2E/DX2 ! ! R6 R(4,6) 1.3924 estimate D2E/DX2 ! ! R7 R(5,6) 1.4215 estimate D2E/DX2 ! ! R8 R(5,7) 1.4097 estimate D2E/DX2 ! ! R9 R(6,8) 1.42 estimate D2E/DX2 ! ! R10 R(7,9) 1.4049 estimate D2E/DX2 ! ! R11 R(7,13) 1.0236 estimate D2E/DX2 ! ! R12 R(8,10) 1.4057 estimate D2E/DX2 ! ! R13 R(8,14) 1.0239 estimate D2E/DX2 ! ! R14 R(9,10) 1.4042 estimate D2E/DX2 ! ! R15 R(9,15) 1.0221 estimate D2E/DX2 ! ! R16 R(10,16) 1.0228 estimate D2E/DX2 ! ! A1 A(4,1,11) 120.3438 estimate D2E/DX2 ! ! A2 A(5,2,12) 121.1487 estimate D2E/DX2 ! ! A3 A(1,4,3) 114.5317 estimate D2E/DX2 ! ! A4 A(1,4,6) 122.6062 estimate D2E/DX2 ! ! A5 A(3,4,6) 122.8602 estimate D2E/DX2 ! ! A6 A(2,5,6) 122.1358 estimate D2E/DX2 ! ! A7 A(2,5,7) 117.098 estimate D2E/DX2 ! ! A8 A(6,5,7) 120.759 estimate D2E/DX2 ! ! A9 A(4,6,5) 122.4821 estimate D2E/DX2 ! ! A10 A(4,6,8) 119.8271 estimate D2E/DX2 ! ! A11 A(5,6,8) 117.6904 estimate D2E/DX2 ! ! A12 A(5,7,9) 120.3365 estimate D2E/DX2 ! ! A13 A(5,7,13) 120.6684 estimate D2E/DX2 ! ! A14 A(9,7,13) 118.9947 estimate D2E/DX2 ! ! A15 A(6,8,10) 121.5323 estimate D2E/DX2 ! ! A16 A(6,8,14) 121.323 estimate D2E/DX2 ! ! A17 A(10,8,14) 117.1425 estimate D2E/DX2 ! ! A18 A(7,9,10) 119.8768 estimate D2E/DX2 ! ! A19 A(7,9,15) 120.0839 estimate D2E/DX2 ! ! A20 A(10,9,15) 120.0393 estimate D2E/DX2 ! ! A21 A(8,10,9) 119.8048 estimate D2E/DX2 ! ! A22 A(8,10,16) 120.1836 estimate D2E/DX2 ! ! A23 A(9,10,16) 120.0117 estimate D2E/DX2 ! ! D1 D(11,1,4,3) -177.2162 estimate D2E/DX2 ! ! D2 D(11,1,4,6) 2.2938 estimate D2E/DX2 ! ! D3 D(12,2,5,6) 179.342 estimate D2E/DX2 ! ! D4 D(12,2,5,7) 0.3102 estimate D2E/DX2 ! ! D5 D(1,4,6,5) -150.3802 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 29.36 estimate D2E/DX2 ! ! D7 D(3,4,6,5) 29.0891 estimate D2E/DX2 ! ! D8 D(3,4,6,8) -151.1707 estimate D2E/DX2 ! ! D9 D(2,5,6,4) 0.5835 estimate D2E/DX2 ! ! D10 D(2,5,6,8) -179.162 estimate D2E/DX2 ! ! D11 D(7,5,6,4) 179.5804 estimate D2E/DX2 ! ! D12 D(7,5,6,8) -0.165 estimate D2E/DX2 ! ! D13 D(2,5,7,9) 179.2458 estimate D2E/DX2 ! ! D14 D(2,5,7,13) -0.5334 estimate D2E/DX2 ! ! D15 D(6,5,7,9) 0.2 estimate D2E/DX2 ! ! D16 D(6,5,7,13) -179.5792 estimate D2E/DX2 ! ! D17 D(4,6,8,10) -179.7336 estimate D2E/DX2 ! ! D18 D(4,6,8,14) 0.8259 estimate D2E/DX2 ! ! D19 D(5,6,8,10) 0.0188 estimate D2E/DX2 ! ! D20 D(5,6,8,14) -179.4216 estimate D2E/DX2 ! ! D21 D(5,7,9,10) -0.0837 estimate D2E/DX2 ! ! D22 D(5,7,9,15) 179.956 estimate D2E/DX2 ! ! D23 D(13,7,9,10) 179.6992 estimate D2E/DX2 ! ! D24 D(13,7,9,15) -0.2612 estimate D2E/DX2 ! ! D25 D(6,8,10,9) 0.0941 estimate D2E/DX2 ! ! D26 D(6,8,10,16) -179.8485 estimate D2E/DX2 ! ! D27 D(14,8,10,9) 179.557 estimate D2E/DX2 ! ! D28 D(14,8,10,16) -0.3857 estimate D2E/DX2 ! ! D29 D(7,9,10,8) -0.0618 estimate D2E/DX2 ! ! D30 D(7,9,10,16) 179.881 estimate D2E/DX2 ! ! D31 D(15,9,10,8) 179.8986 estimate D2E/DX2 ! ! D32 D(15,9,10,16) -0.1586 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.987452 0.000000 3 O 2.059317 2.743733 0.000000 4 C 1.225955 2.841764 1.222147 0.000000 5 C 3.548183 1.260430 2.878620 2.466826 0.000000 6 C 2.298102 2.348514 2.297591 1.392359 1.421514 7 C 4.725159 2.279210 4.266269 3.747822 1.409730 8 C 2.824893 3.602289 3.523446 2.433488 2.431689 9 C 4.991388 3.564353 5.022759 4.238326 2.441634 10 C 4.210958 4.075368 4.726053 3.728071 2.816378 11 H 0.880386 4.424914 2.871453 1.835362 3.785388 12 H 4.860819 0.880255 3.555239 3.721867 1.873856 13 H 5.617261 2.517618 4.933615 4.582888 2.123000 14 H 2.628739 4.466639 3.813758 2.665794 3.373201 15 H 5.993241 4.385645 6.028593 5.260362 3.365609 16 H 4.849156 5.098037 5.599168 4.544467 3.839140 6 7 8 9 10 6 C 0.000000 7 C 2.461259 0.000000 8 C 1.419999 2.802733 0.000000 9 C 2.846316 1.404865 2.431072 0.000000 10 C 2.465824 2.431220 1.405716 1.404212 0.000000 11 H 2.456291 4.782889 2.553634 4.824664 3.884462 12 H 3.152819 2.410680 4.303990 3.805112 4.566562 13 H 3.389340 1.023592 3.826233 2.101303 3.350667 14 H 2.139305 3.825830 1.023946 3.338321 2.082741 15 H 3.868377 2.111340 3.356345 1.022063 2.110289 16 H 3.387606 3.356673 2.113712 2.110580 1.022766 11 12 13 14 15 11 H 0.000000 12 H 5.281175 0.000000 13 H 5.728046 2.270080 0.000000 14 H 2.158299 5.224509 4.849115 0.000000 15 H 5.781487 4.478226 2.413384 4.178736 0.000000 16 H 4.391106 5.575073 4.195550 2.387226 2.427415 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.355600 -1.133721 0.384472 2 8 0 -0.038553 2.103688 0.160303 3 8 0 -2.330067 0.736233 -0.477739 4 6 0 -1.680978 -0.205990 -0.048154 5 6 0 0.488501 0.963021 0.061420 6 6 0 -0.288748 -0.222893 -0.039541 7 6 0 1.896880 0.902972 0.075578 8 6 0 0.403135 -1.459739 -0.128470 9 6 0 2.555256 -0.334798 -0.014479 10 6 0 1.807561 -1.518932 -0.117393 11 1 0 -1.966466 -1.835863 0.745926 12 1 0 0.455340 2.828920 0.230702 13 1 0 2.455113 1.757282 0.154771 14 1 0 -0.101159 -2.346966 -0.212019 15 1 0 3.576526 -0.373793 -0.004531 16 1 0 2.284763 -2.421024 -0.184905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4020008 1.2272499 0.8327563 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 510.3716852377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -495.948573523 A.U. after 15 cycles Convg = 0.8082D-08 -V/T = 2.0061 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18699 -19.18670 -19.08483 -10.28868 -10.27261 Alpha occ. eigenvalues -- -10.20702 -10.20173 -10.20083 -10.19280 -10.18989 Alpha occ. eigenvalues -- -1.15324 -1.12721 -0.98680 -0.86172 -0.78162 Alpha occ. eigenvalues -- -0.75949 -0.68804 -0.66819 -0.65185 -0.59054 Alpha occ. eigenvalues -- -0.55739 -0.49625 -0.48548 -0.46644 -0.45860 Alpha occ. eigenvalues -- -0.43809 -0.42920 -0.40430 -0.38130 -0.36405 Alpha occ. eigenvalues -- -0.34913 -0.34497 -0.29288 -0.26104 -0.23532 Alpha occ. eigenvalues -- -0.22443 Alpha virt. eigenvalues -- -0.04003 -0.00132 0.06951 0.07762 0.08173 Alpha virt. eigenvalues -- 0.11549 0.15247 0.16628 0.17861 0.20458 Alpha virt. eigenvalues -- 0.25922 0.26663 0.28900 0.31874 0.32357 Alpha virt. eigenvalues -- 0.34209 0.41767 0.44923 0.48669 0.49946 Alpha virt. eigenvalues -- 0.51051 0.54812 0.55610 0.55980 0.58776 Alpha virt. eigenvalues -- 0.59656 0.60066 0.60579 0.61161 0.62929 Alpha virt. eigenvalues -- 0.64265 0.65486 0.66280 0.70347 0.73529 Alpha virt. eigenvalues -- 0.76917 0.78719 0.82063 0.85552 0.86111 Alpha virt. eigenvalues -- 0.87141 0.88491 0.91390 0.93318 0.94779 Alpha virt. eigenvalues -- 0.95166 0.97420 1.00029 1.00801 1.01142 Alpha virt. eigenvalues -- 1.04255 1.06463 1.08685 1.09405 1.10146 Alpha virt. eigenvalues -- 1.16033 1.17471 1.22993 1.25012 1.34102 Alpha virt. eigenvalues -- 1.37049 1.38229 1.40268 1.42187 1.43611 Alpha virt. eigenvalues -- 1.46110 1.47408 1.47921 1.49642 1.53640 Alpha virt. eigenvalues -- 1.65805 1.70630 1.71318 1.73746 1.76867 Alpha virt. eigenvalues -- 1.78705 1.82185 1.86338 1.87967 1.90377 Alpha virt. eigenvalues -- 1.91774 1.93024 1.95676 1.97792 2.00521 Alpha virt. eigenvalues -- 2.02828 2.07069 2.07796 2.12911 2.14540 Alpha virt. eigenvalues -- 2.16712 2.22315 2.26592 2.28730 2.29851 Alpha virt. eigenvalues -- 2.36273 2.44861 2.50829 2.52660 2.57187 Alpha virt. eigenvalues -- 2.60436 2.62907 2.65136 2.67631 2.72043 Alpha virt. eigenvalues -- 2.72757 2.74365 2.78905 2.84783 2.89146 Alpha virt. eigenvalues -- 2.95483 2.98508 3.03933 3.20267 3.35925 Alpha virt. eigenvalues -- 3.46029 3.90365 4.01899 4.08530 4.12208 Alpha virt. eigenvalues -- 4.21772 4.31013 4.35928 4.43488 4.57193 Alpha virt. eigenvalues -- 4.78254 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.465511 2 O -0.541280 3 O -0.482036 4 C 0.461448 5 C 0.311085 6 C 0.045753 7 C -0.211720 8 C -0.196027 9 C -0.111059 10 C -0.134264 11 H 0.403864 12 H 0.416042 13 H 0.120405 14 H 0.122177 15 H 0.133962 16 H 0.127161 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.061647 2 O -0.125238 3 O -0.482036 4 C 0.461448 5 C 0.311085 6 C 0.045753 7 C -0.091315 8 C -0.073851 9 C 0.022903 10 C -0.007103 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1315.3911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7140 Y= -1.3180 Z= 1.6513 Tot= 5.1659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.163728899 RMS 0.034293574 Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01834 0.01911 0.01947 0.01956 0.01990 Eigenvalues --- 0.02020 0.02022 0.02029 0.02183 0.02190 Eigenvalues --- 0.02729 0.03538 0.03994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22486 0.24474 0.24996 0.25000 0.25000 Eigenvalues --- 0.25000 0.39795 0.40102 0.42897 0.43714 Eigenvalues --- 0.43770 0.43900 0.43947 0.44011 0.44363 Eigenvalues --- 0.44825 0.46911 0.76835 0.76878 0.79499 Eigenvalues --- 0.92793 0.944381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=5.244D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.117D-01. Angle between NR and scaled steps= 19.32 degrees. Angle between quadratic step and forces= 14.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04115056 RMS(Int)= 0.00078410 Iteration 2 RMS(Cart)= 0.00163566 RMS(Int)= 0.00001548 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00001528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31672 0.16373 0.00000 0.13208 0.13208 2.44880 R2 1.66369 0.11849 0.00000 0.10970 0.10970 1.77339 R3 2.38187 0.09343 0.00000 0.08442 0.08442 2.46629 R4 1.66344 0.11303 0.00000 0.10461 0.10461 1.76805 R5 2.30952 0.01919 0.00000 0.01527 0.01527 2.32480 R6 2.63118 0.07584 0.00000 0.09713 0.09713 2.72831 R7 2.68627 -0.00278 0.00000 -0.00350 -0.00349 2.68279 R8 2.66400 0.00315 0.00000 0.00449 0.00449 2.66850 R9 2.68341 -0.00737 0.00000 -0.01004 -0.01003 2.67338 R10 2.65481 -0.01137 0.00000 -0.01494 -0.01495 2.63986 R11 1.93431 0.05220 0.00000 0.06966 0.06966 2.00397 R12 2.65642 -0.01297 0.00000 -0.01740 -0.01740 2.63902 R13 1.93498 0.05197 0.00000 0.06940 0.06940 2.00438 R14 2.65358 -0.00678 0.00000 -0.00918 -0.00919 2.64438 R15 1.93142 0.05334 0.00000 0.07094 0.07094 2.00236 R16 1.93275 0.05202 0.00000 0.06930 0.06930 2.00205 A1 2.10039 -0.01326 0.00000 -0.02812 -0.02812 2.07228 A2 2.11444 -0.02406 0.00000 -0.05101 -0.05101 2.06343 A3 1.99896 0.03398 0.00000 0.06050 0.06050 2.05945 A4 2.13988 -0.02730 0.00000 -0.04860 -0.04861 2.09127 A5 2.14431 -0.00666 0.00000 -0.01186 -0.01186 2.13245 A6 2.13167 -0.01332 0.00000 -0.02407 -0.02407 2.10760 A7 2.04375 0.02232 0.00000 0.03940 0.03939 2.08313 A8 2.10764 -0.00901 0.00000 -0.01535 -0.01534 2.09231 A9 2.13772 -0.00305 0.00000 -0.00555 -0.00556 2.13216 A10 2.09138 0.00194 0.00000 0.00333 0.00332 2.09470 A11 2.05408 0.00111 0.00000 0.00222 0.00224 2.05632 A12 2.10027 0.00440 0.00000 0.00863 0.00862 2.10889 A13 2.10606 -0.00605 0.00000 -0.01246 -0.01246 2.09360 A14 2.07685 0.00164 0.00000 0.00384 0.00384 2.08069 A15 2.12114 0.00525 0.00000 0.00928 0.00929 2.13043 A16 2.11749 -0.00699 0.00000 -0.01391 -0.01391 2.10358 A17 2.04452 0.00173 0.00000 0.00460 0.00459 2.04912 A18 2.09224 0.00106 0.00000 0.00149 0.00147 2.09371 A19 2.09586 -0.00110 0.00000 -0.00195 -0.00194 2.09392 A20 2.09508 0.00004 0.00000 0.00046 0.00047 2.09555 A21 2.09099 -0.00282 0.00000 -0.00627 -0.00629 2.08470 A22 2.09760 0.00056 0.00000 0.00134 0.00134 2.09894 A23 2.09460 0.00226 0.00000 0.00494 0.00494 2.09954 D1 -3.09301 0.00028 0.00000 0.00065 0.00059 -3.09242 D2 0.04003 0.00192 0.00000 0.00562 0.00568 0.04572 D3 3.13011 -0.00035 0.00000 -0.00097 -0.00098 3.12912 D4 0.00541 0.00012 0.00000 0.00029 0.00030 0.00572 D5 -2.62463 -0.00159 0.00000 -0.00470 -0.00467 -2.62930 D6 0.51243 -0.00090 0.00000 -0.00263 -0.00260 0.50983 D7 0.50770 0.00036 0.00000 0.00102 0.00099 0.50869 D8 -2.63843 0.00106 0.00000 0.00309 0.00306 -2.63537 D9 0.01018 0.00083 0.00000 0.00268 0.00266 0.01284 D10 -3.12697 0.00015 0.00000 0.00065 0.00063 -3.12634 D11 3.13427 0.00064 0.00000 0.00189 0.00188 3.13615 D12 -0.00288 -0.00004 0.00000 -0.00015 -0.00015 -0.00303 D13 3.12843 -0.00020 0.00000 -0.00043 -0.00046 3.12797 D14 -0.00931 -0.00035 0.00000 -0.00090 -0.00092 -0.01023 D15 0.00349 0.00031 0.00000 0.00091 0.00091 0.00440 D16 -3.13425 0.00016 0.00000 0.00045 0.00045 -3.13380 D17 -3.13694 -0.00100 0.00000 -0.00298 -0.00300 -3.13994 D18 0.01441 -0.00005 0.00000 -0.00013 -0.00015 0.01427 D19 0.00033 -0.00035 0.00000 -0.00103 -0.00104 -0.00071 D20 -3.13150 0.00060 0.00000 0.00182 0.00181 -3.12969 D21 -0.00146 -0.00018 0.00000 -0.00050 -0.00050 -0.00196 D22 3.14082 -0.00024 0.00000 -0.00072 -0.00072 3.14011 D23 3.13634 -0.00005 0.00000 -0.00008 -0.00008 3.13626 D24 -0.00456 -0.00011 0.00000 -0.00029 -0.00030 -0.00486 D25 0.00164 0.00050 0.00000 0.00149 0.00149 0.00313 D26 -3.13895 0.00056 0.00000 0.00167 0.00167 -3.13727 D27 3.13386 -0.00045 0.00000 -0.00135 -0.00137 3.13249 D28 -0.00673 -0.00040 0.00000 -0.00117 -0.00119 -0.00792 D29 -0.00108 -0.00023 0.00000 -0.00070 -0.00070 -0.00178 D30 3.13952 -0.00029 0.00000 -0.00088 -0.00089 3.13863 D31 3.13982 -0.00017 0.00000 -0.00048 -0.00048 3.13934 D32 -0.00277 -0.00023 0.00000 -0.00066 -0.00067 -0.00344 Item Value Threshold Converged? Maximum Force 0.163729 0.002500 NO RMS Force 0.034294 0.001667 NO Maximum Displacement 0.148875 0.010000 NO RMS Displacement 0.041000 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.065749 0.000000 3 O 2.165513 2.738213 0.000000 4 C 1.295848 2.857472 1.230230 0.000000 5 C 3.626499 1.305102 2.914111 2.506419 0.000000 6 C 2.371588 2.369342 2.343038 1.443759 1.419670 7 C 4.787291 2.346109 4.302997 3.787858 1.412108 8 C 2.859623 3.630030 3.562738 2.475750 2.427209 9 C 5.033172 3.622504 5.058115 4.278850 2.442844 10 C 4.237195 4.124238 4.763660 3.769223 2.819504 11 H 0.938438 4.495381 3.007649 1.931084 3.831850 12 H 4.993544 0.935611 3.609530 3.793044 1.932271 13 H 5.715015 2.590658 4.989698 4.648878 2.148027 14 H 2.617366 4.512372 3.849931 2.696811 3.398346 15 H 6.068998 4.476176 6.100379 5.338439 3.400215 16 H 4.881337 5.183673 5.665764 4.611171 3.878924 6 7 8 9 10 6 C 0.000000 7 C 2.450915 0.000000 8 C 1.414690 2.783502 0.000000 9 C 2.835491 1.396953 2.414476 0.000000 10 C 2.459510 2.421190 1.396507 1.399347 0.000000 11 H 2.502556 4.794604 2.541220 4.804435 3.847107 12 H 3.209039 2.473468 4.357947 3.861724 4.627527 13 H 3.411432 1.060453 3.843897 2.126533 3.376451 14 H 2.156545 3.843596 1.060670 3.359289 2.106856 15 H 3.895089 2.133831 3.376017 1.059604 2.136974 16 H 3.414497 3.382335 2.136302 2.139228 1.059438 11 12 13 14 15 11 H 0.000000 12 H 5.397146 0.000000 13 H 5.778450 2.311457 0.000000 14 H 2.096606 5.305894 4.903857 0.000000 15 H 5.788610 4.553972 2.443926 4.231888 0.000000 16 H 4.349461 5.672546 4.252835 2.418763 2.464648 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.376286 -1.205154 0.400962 2 8 0 -0.070753 2.135946 0.173194 3 8 0 -2.346949 0.767195 -0.492585 4 6 0 -1.711146 -0.192288 -0.058289 5 6 0 0.505960 0.970117 0.065781 6 6 0 -0.267639 -0.215189 -0.044017 7 6 0 1.915769 0.891131 0.081576 8 6 0 0.421593 -1.447024 -0.138312 9 6 0 2.564862 -0.342090 -0.014965 10 6 0 1.816193 -1.519029 -0.126691 11 1 0 -1.902461 -1.925509 0.771427 12 1 0 0.473153 2.892953 0.253661 13 1 0 2.494659 1.775159 0.170686 14 1 0 -0.113532 -2.357919 -0.232820 15 1 0 3.623512 -0.385458 -0.003091 16 1 0 2.303020 -2.456896 -0.202929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3278140 1.2060400 0.8158135 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 503.2589768694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.003943596 A.U. after 13 cycles Convg = 0.7705D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.056220874 RMS 0.012568349 Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.88D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01834 0.01912 0.01947 0.01955 0.01991 Eigenvalues --- 0.02020 0.02022 0.02029 0.02190 0.02191 Eigenvalues --- 0.02758 0.03538 0.03994 0.15528 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.21998 Eigenvalues --- 0.22502 0.24476 0.24782 0.24997 0.25000 Eigenvalues --- 0.25977 0.39738 0.40106 0.42829 0.43738 Eigenvalues --- 0.43817 0.43870 0.43962 0.44236 0.44815 Eigenvalues --- 0.45185 0.46690 0.73074 0.76897 0.79308 Eigenvalues --- 0.88231 0.993951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.55200 -0.55200 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.04893471 RMS(Int)= 0.00438093 Iteration 2 RMS(Cart)= 0.00486617 RMS(Int)= 0.00023221 Iteration 3 RMS(Cart)= 0.00003684 RMS(Int)= 0.00023033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.44880 0.05622 0.07291 0.00726 0.08017 2.52897 R2 1.77339 0.03281 0.06056 -0.01003 0.05052 1.82391 R3 2.46629 0.03809 0.04660 0.01629 0.06289 2.52918 R4 1.76805 0.03360 0.05774 -0.00491 0.05283 1.82088 R5 2.32480 -0.01796 0.00843 -0.03950 -0.03107 2.29373 R6 2.72831 0.03296 0.05362 0.02762 0.08124 2.80955 R7 2.68279 -0.00316 -0.00192 -0.00874 -0.01063 2.67216 R8 2.66850 -0.00343 0.00248 -0.01610 -0.01366 2.65484 R9 2.67338 -0.00538 -0.00554 -0.01089 -0.01635 2.65703 R10 2.63986 -0.00560 -0.00825 -0.00655 -0.01489 2.62497 R11 2.00397 0.02003 0.03845 0.01078 0.04923 2.05320 R12 2.63902 -0.00557 -0.00961 -0.00431 -0.01387 2.62515 R13 2.00438 0.01972 0.03831 0.00998 0.04829 2.05267 R14 2.64438 -0.00242 -0.00508 -0.00034 -0.00546 2.63893 R15 2.00236 0.01989 0.03916 0.00896 0.04812 2.05048 R16 2.00205 0.01942 0.03825 0.00882 0.04708 2.04912 A1 2.07228 -0.01772 -0.01552 -0.12836 -0.14388 1.92840 A2 2.06343 -0.02316 -0.02816 -0.14570 -0.17386 1.88958 A3 2.05945 0.00617 0.03340 -0.03180 0.00143 2.06088 A4 2.09127 -0.01246 -0.02683 -0.02092 -0.04792 2.04335 A5 2.13245 0.00629 -0.00655 0.05282 0.04609 2.17855 A6 2.10760 -0.00712 -0.01329 -0.01602 -0.02937 2.07823 A7 2.08313 0.00964 0.02174 0.01443 0.03607 2.11921 A8 2.09231 -0.00253 -0.00846 0.00132 -0.00712 2.08519 A9 2.13216 -0.00222 -0.00307 -0.00705 -0.01041 2.12175 A10 2.09470 0.00162 0.00183 0.00644 0.00795 2.10265 A11 2.05632 0.00060 0.00124 0.00068 0.00192 2.05824 A12 2.10889 0.00162 0.00476 0.00034 0.00505 2.11394 A13 2.09360 -0.00361 -0.00688 -0.01470 -0.02156 2.07204 A14 2.08069 0.00199 0.00212 0.01437 0.01651 2.09721 A15 2.13043 0.00201 0.00513 0.00256 0.00752 2.13795 A16 2.10358 -0.00423 -0.00768 -0.01851 -0.02663 2.07695 A17 2.04912 0.00221 0.00254 0.01541 0.01742 2.06653 A18 2.09371 0.00047 0.00081 0.00185 0.00261 2.09632 A19 2.09392 -0.00097 -0.00107 -0.00616 -0.00721 2.08671 A20 2.09555 0.00050 0.00026 0.00431 0.00459 2.10014 A21 2.08470 -0.00217 -0.00347 -0.00682 -0.01021 2.07449 A22 2.09894 0.00056 0.00074 0.00107 0.00176 2.10070 A23 2.09954 0.00161 0.00273 0.00575 0.00842 2.10797 D1 -3.09242 0.00080 0.00032 0.02384 0.02447 -3.06795 D2 0.04572 0.00198 0.00314 0.05422 0.05705 0.10277 D3 3.12912 -0.00035 -0.00054 -0.01297 -0.01363 3.11550 D4 0.00572 0.00006 0.00017 0.00397 0.00426 0.00998 D5 -2.62930 -0.00064 -0.00258 -0.00480 -0.00747 -2.63677 D6 0.50983 0.00007 -0.00143 0.03256 0.03094 0.54077 D7 0.50869 0.00058 0.00055 0.02670 0.02743 0.53613 D8 -2.63537 0.00129 0.00169 0.06406 0.06584 -2.56952 D9 0.01284 0.00086 0.00147 0.04725 0.04818 0.06102 D10 -3.12634 0.00016 0.00035 0.01067 0.01070 -3.11564 D11 3.13615 0.00058 0.00104 0.03036 0.03110 -3.11593 D12 -0.00303 -0.00012 -0.00008 -0.00622 -0.00638 -0.00940 D13 3.12797 -0.00016 -0.00025 -0.00429 -0.00498 3.12300 D14 -0.01023 -0.00028 -0.00051 -0.00939 -0.01017 -0.02040 D15 0.00440 0.00029 0.00050 0.01269 0.01322 0.01762 D16 -3.13380 0.00017 0.00025 0.00758 0.00802 -3.12578 D17 -3.13994 -0.00090 -0.00165 -0.04398 -0.04583 3.09742 D18 0.01427 0.00006 -0.00008 0.00709 0.00626 0.02053 D19 -0.00071 -0.00022 -0.00057 -0.00823 -0.00881 -0.00951 D20 -3.12969 0.00074 0.00100 0.04283 0.04328 -3.08640 D21 -0.00196 -0.00013 -0.00028 -0.00469 -0.00493 -0.00690 D22 3.14011 -0.00021 -0.00040 -0.00955 -0.00996 3.13014 D23 3.13626 -0.00002 -0.00004 0.00032 0.00026 3.13653 D24 -0.00486 -0.00010 -0.00016 -0.00453 -0.00477 -0.00962 D25 0.00313 0.00038 0.00082 0.01625 0.01709 0.02022 D26 -3.13727 0.00048 0.00092 0.02213 0.02324 -3.11403 D27 3.13249 -0.00059 -0.00076 -0.03353 -0.03501 3.09748 D28 -0.00792 -0.00049 -0.00066 -0.02764 -0.02885 -0.03677 D29 -0.00178 -0.00021 -0.00039 -0.00959 -0.01001 -0.01179 D30 3.13863 -0.00030 -0.00049 -0.01548 -0.01619 3.12244 D31 3.13934 -0.00012 -0.00027 -0.00473 -0.00494 3.13440 D32 -0.00344 -0.00022 -0.00037 -0.01062 -0.01113 -0.01456 Item Value Threshold Converged? Maximum Force 0.056221 0.002500 NO RMS Force 0.012568 0.001667 NO Maximum Displacement 0.242529 0.010000 NO RMS Displacement 0.050188 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.082242 0.000000 3 O 2.189395 2.785907 0.000000 4 C 1.338271 2.845354 1.213787 0.000000 5 C 3.664463 1.338382 2.984512 2.532017 0.000000 6 C 2.410942 2.372780 2.396797 1.486751 1.414047 7 C 4.813505 2.392789 4.360132 3.809622 1.404880 8 C 2.881419 3.637497 3.586191 2.511500 2.416385 9 C 5.053470 3.659214 5.098109 4.305012 2.433184 10 C 4.255406 4.153935 4.792160 3.802799 2.815738 11 H 0.965174 4.374774 2.991071 1.904409 3.711057 12 H 5.027039 0.963568 3.715262 3.800257 1.878320 13 H 5.757758 2.631605 5.057251 4.678540 2.149676 14 H 2.600722 4.519205 3.829294 2.707092 3.401101 15 H 6.115306 4.533043 6.164000 5.390007 3.410631 16 H 4.907761 5.238145 5.702922 4.661969 3.899903 6 7 8 9 10 6 C 0.000000 7 C 2.434755 0.000000 8 C 1.406040 2.763901 0.000000 9 C 2.818910 1.389076 2.398449 0.000000 10 C 2.450592 2.413690 1.389169 1.396459 0.000000 11 H 2.392603 4.654552 2.435550 4.669627 3.732691 12 H 3.169045 2.389720 4.294229 3.771952 4.552972 13 H 3.412862 1.086504 3.850354 2.150953 3.399626 14 H 2.153538 3.849307 1.086224 3.376294 2.131955 15 H 3.903917 2.143371 3.387313 1.085070 2.158191 16 H 3.427872 3.400484 2.151366 2.162318 1.084350 11 12 13 14 15 11 H 0.000000 12 H 5.264322 0.000000 13 H 5.655881 2.204445 0.000000 14 H 2.018492 5.261124 4.935804 0.000000 15 H 5.681488 4.471105 2.470286 4.277303 0.000000 16 H 4.265663 5.621517 4.301457 2.454278 2.499298 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.383050 -1.228937 -0.427051 2 8 0 0.102922 2.149258 -0.195727 3 8 0 2.387159 0.734792 0.541039 4 6 0 1.731160 -0.169408 0.066312 5 6 0 -0.524091 0.973398 -0.071334 6 6 0 0.245539 -0.209018 0.024006 7 6 0 -1.926294 0.886887 -0.076813 8 6 0 -0.438186 -1.433722 0.121824 9 6 0 -2.570358 -0.339142 0.030739 10 6 0 -1.824872 -1.515026 0.138656 11 1 0 1.763612 -1.847478 -0.833579 12 1 0 -0.563994 2.840665 -0.270857 13 1 0 -2.505477 1.801853 -0.165560 14 1 0 0.134573 -2.347988 0.248101 15 1 0 -3.654808 -0.375604 0.034532 16 1 0 -2.316344 -2.476175 0.240934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3146790 1.1855412 0.8084103 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.3427023909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.018987818 A.U. after 16 cycles Convg = 0.7381D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022525461 RMS 0.003863250 Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.39D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01836 0.01922 0.01947 0.01957 0.01991 Eigenvalues --- 0.02020 0.02023 0.02029 0.02173 0.02201 Eigenvalues --- 0.02749 0.03538 0.03950 0.15880 0.15980 Eigenvalues --- 0.16000 0.16000 0.16003 0.16674 0.21999 Eigenvalues --- 0.22564 0.24205 0.24488 0.24983 0.25188 Eigenvalues --- 0.26266 0.39416 0.39907 0.41847 0.43433 Eigenvalues --- 0.43738 0.43905 0.43956 0.43994 0.44619 Eigenvalues --- 0.44914 0.45803 0.63094 0.76882 0.79960 Eigenvalues --- 0.87073 0.995511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.90959 0.28178 -0.19137 Cosine: 0.986 > 0.840 Length: 0.742 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02616365 RMS(Int)= 0.00051129 Iteration 2 RMS(Cart)= 0.00070501 RMS(Int)= 0.00004205 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00004204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52897 0.02253 0.01803 0.00970 0.02773 2.55669 R2 1.82391 0.00597 0.01643 -0.00684 0.00959 1.83350 R3 2.52918 0.01489 0.01047 0.01104 0.02151 2.55068 R4 1.82088 0.00701 0.01524 -0.00406 0.01118 1.83206 R5 2.29373 -0.00611 0.00573 -0.01519 -0.00946 2.28427 R6 2.80955 0.00610 0.01124 0.00479 0.01603 2.82558 R7 2.67216 0.00009 0.00029 -0.00120 -0.00090 2.67126 R8 2.65484 -0.00105 0.00209 -0.00606 -0.00396 2.65088 R9 2.65703 -0.00033 -0.00044 -0.00148 -0.00192 2.65511 R10 2.62497 0.00147 -0.00152 0.00356 0.00204 2.62702 R11 2.05320 0.00168 0.00888 -0.00354 0.00534 2.05854 R12 2.62515 0.00147 -0.00208 0.00451 0.00242 2.62757 R13 2.05267 0.00133 0.00891 -0.00438 0.00453 2.05720 R14 2.63893 0.00014 -0.00127 0.00152 0.00024 2.63917 R15 2.05048 0.00095 0.00923 -0.00556 0.00367 2.05415 R16 2.04912 0.00062 0.00901 -0.00604 0.00297 2.05209 A1 1.92840 0.00189 0.00763 -0.00846 -0.00083 1.92757 A2 1.88958 0.00411 0.00596 0.00569 0.01165 1.90122 A3 2.06088 0.00876 0.01145 0.01516 0.02645 2.08733 A4 2.04335 -0.00577 -0.00497 -0.01637 -0.02149 2.02186 A5 2.17855 -0.00296 -0.00644 0.00205 -0.00455 2.17400 A6 2.07823 0.00004 -0.00195 0.00134 -0.00061 2.07762 A7 2.11921 0.00015 0.00428 -0.00309 0.00118 2.12039 A8 2.08519 -0.00019 -0.00229 0.00194 -0.00036 2.08483 A9 2.12175 -0.00210 -0.00012 -0.00818 -0.00831 2.11344 A10 2.10265 0.00061 -0.00008 0.00272 0.00263 2.10528 A11 2.05824 0.00149 0.00026 0.00494 0.00516 2.06341 A12 2.11394 -0.00036 0.00119 -0.00317 -0.00198 2.11195 A13 2.07204 0.00040 -0.00044 0.00178 0.00134 2.07338 A14 2.09721 -0.00004 -0.00076 0.00140 0.00064 2.09785 A15 2.13795 -0.00134 0.00110 -0.00603 -0.00495 2.13299 A16 2.07695 0.00056 -0.00025 0.00130 0.00106 2.07801 A17 2.06653 0.00079 -0.00070 0.00518 0.00450 2.07104 A18 2.09632 0.00033 0.00004 0.00178 0.00180 2.09812 A19 2.08671 -0.00031 0.00028 -0.00247 -0.00217 2.08453 A20 2.10014 -0.00002 -0.00032 0.00069 0.00038 2.10052 A21 2.07449 0.00007 -0.00028 0.00078 0.00047 2.07496 A22 2.10070 -0.00001 0.00010 -0.00036 -0.00025 2.10046 A23 2.10797 -0.00005 0.00018 -0.00045 -0.00025 2.10771 D1 -3.06795 0.00208 -0.00210 0.05838 0.05635 -3.01160 D2 0.10277 0.00127 -0.00407 0.02837 0.02423 0.12700 D3 3.11550 0.00008 0.00104 0.00200 0.00303 3.11852 D4 0.00998 -0.00011 -0.00033 -0.00397 -0.00427 0.00570 D5 -2.63677 0.00122 -0.00022 0.04704 0.04680 -2.58997 D6 0.54077 0.00146 -0.00329 0.06432 0.06098 0.60175 D7 0.53613 0.00013 -0.00229 0.01457 0.01233 0.54846 D8 -2.56952 0.00037 -0.00537 0.03186 0.02651 -2.54301 D9 0.06102 -0.00004 -0.00385 0.00492 0.00100 0.06202 D10 -3.11564 -0.00029 -0.00085 -0.01198 -0.01288 -3.12852 D11 -3.11593 0.00015 -0.00245 0.01066 0.00818 -3.10775 D12 -0.00940 -0.00010 0.00055 -0.00624 -0.00570 -0.01510 D13 3.12300 0.00007 0.00036 0.00252 0.00282 3.12581 D14 -0.02040 0.00014 0.00074 0.00496 0.00567 -0.01473 D15 0.01762 -0.00012 -0.00102 -0.00346 -0.00451 0.01311 D16 -3.12578 -0.00006 -0.00064 -0.00102 -0.00166 -3.12743 D17 3.09742 0.00005 0.00357 -0.00071 0.00278 3.10020 D18 0.02053 -0.00026 -0.00059 -0.00930 -0.00994 0.01059 D19 -0.00951 0.00035 0.00060 0.01622 0.01683 0.00732 D20 -3.08640 0.00004 -0.00357 0.00763 0.00411 -3.08229 D21 -0.00690 0.00009 0.00035 0.00380 0.00415 -0.00274 D22 3.13014 0.00013 0.00076 0.00500 0.00578 3.13592 D23 3.13653 0.00003 -0.00004 0.00133 0.00126 3.13779 D24 -0.00962 0.00007 0.00037 0.00252 0.00289 -0.00673 D25 0.02022 -0.00039 -0.00126 -0.01608 -0.01733 0.00290 D26 -3.11403 -0.00030 -0.00178 -0.01150 -0.01326 -3.12729 D27 3.09748 -0.00009 0.00290 -0.00768 -0.00477 3.09271 D28 -0.03677 -0.00000 0.00238 -0.00309 -0.00071 -0.03748 D29 -0.01179 0.00015 0.00077 0.00571 0.00651 -0.00527 D30 3.12244 0.00006 0.00129 0.00110 0.00242 3.12486 D31 3.13440 0.00011 0.00035 0.00451 0.00488 3.13927 D32 -0.01456 0.00002 0.00088 -0.00009 0.00079 -0.01377 Item Value Threshold Converged? Maximum Force 0.022525 0.002500 NO RMS Force 0.003863 0.001667 NO Maximum Displacement 0.132423 0.010000 NO RMS Displacement 0.026353 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.073517 0.000000 3 O 2.215171 2.777235 0.000000 4 C 1.352945 2.843683 1.208784 0.000000 5 C 3.658239 1.349763 2.978795 2.533154 0.000000 6 C 2.414515 2.381661 2.397394 1.495233 1.413571 7 C 4.807859 2.401598 4.350790 3.811317 1.402784 8 C 2.891595 3.649278 3.582195 2.519948 2.418851 9 C 5.051632 3.669005 5.089291 4.308803 2.430934 10 C 4.261281 4.165197 4.787141 3.810530 2.815578 11 H 0.970248 4.343026 3.010802 1.920615 3.685053 12 H 5.024335 0.969487 3.709534 3.805891 1.900235 13 H 5.752028 2.639898 5.049307 4.681407 2.150953 14 H 2.620792 4.530670 3.826348 2.716267 3.405153 15 H 6.115010 4.543205 6.156505 5.395732 3.409512 16 H 4.918840 5.251012 5.700966 4.672884 3.901379 6 7 8 9 10 6 C 0.000000 7 C 2.432279 0.000000 8 C 1.405023 2.767899 0.000000 9 C 2.814260 1.390157 2.399994 0.000000 10 C 2.447485 2.415989 1.390451 1.396589 0.000000 11 H 2.388046 4.631108 2.459654 4.658932 3.743065 12 H 3.187332 2.413245 4.318630 3.796532 4.578297 13 H 3.413800 1.089332 3.857207 2.154663 3.404368 14 H 2.155255 3.855690 1.088621 3.381567 2.137868 15 H 3.901200 2.144614 3.390816 1.087012 2.160150 16 H 3.427067 3.403881 2.153675 2.163589 1.085920 11 12 13 14 15 11 H 0.000000 12 H 5.237597 0.000000 13 H 5.628003 2.224922 0.000000 14 H 2.082663 5.285009 4.944996 0.000000 15 H 5.671894 4.495104 2.472288 4.284934 0.000000 16 H 4.288801 5.648388 4.306829 2.461566 2.501327 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.373843 -1.236500 0.462626 2 8 0 -0.125921 2.150661 0.202757 3 8 0 -2.379096 0.722980 -0.570522 4 6 0 -1.734802 -0.176551 -0.083811 5 6 0 0.517793 0.970928 0.077377 6 6 0 -0.241116 -0.216890 -0.029057 7 6 0 1.918561 0.896122 0.084867 8 6 0 0.446564 -1.436832 -0.142758 9 6 0 2.571012 -0.326369 -0.026303 10 6 0 1.835217 -1.507488 -0.144734 11 1 0 -1.741486 -1.817391 0.914367 12 1 0 0.530084 2.859779 0.284700 13 1 0 2.492699 1.816887 0.180797 14 1 0 -0.123121 -2.354041 -0.281622 15 1 0 3.657663 -0.354183 -0.022969 16 1 0 2.335676 -2.465701 -0.247641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2991360 1.1845327 0.8096413 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 499.5149318050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.020311982 A.U. after 16 cycles Convg = 0.7469D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009837370 RMS 0.001488756 Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01835 0.01896 0.01932 0.01952 0.01987 Eigenvalues --- 0.01992 0.02020 0.02026 0.02029 0.02206 Eigenvalues --- 0.03085 0.03537 0.03861 0.15560 0.15991 Eigenvalues --- 0.15999 0.16000 0.16017 0.16697 0.22005 Eigenvalues --- 0.22282 0.23681 0.24475 0.25034 0.25213 Eigenvalues --- 0.28081 0.38939 0.39988 0.41789 0.43336 Eigenvalues --- 0.43740 0.43866 0.43965 0.44033 0.44434 Eigenvalues --- 0.44957 0.46597 0.60708 0.76880 0.80015 Eigenvalues --- 0.85837 1.000351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.08770 -0.04426 0.00474 -0.04818 Cosine: 0.992 > 0.710 Length: 0.743 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02289398 RMS(Int)= 0.00062780 Iteration 2 RMS(Cart)= 0.00054540 RMS(Int)= 0.00010408 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00010408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55669 0.00984 0.01228 0.00865 0.02092 2.57762 R2 1.83350 0.00063 0.00832 -0.00328 0.00504 1.83854 R3 2.55068 0.00459 0.00869 0.00486 0.01354 2.56423 R4 1.83206 0.00091 0.00832 -0.00243 0.00589 1.83796 R5 2.28427 -0.00338 -0.00144 -0.00584 -0.00729 2.27698 R6 2.82558 0.00271 0.00962 0.00287 0.01248 2.83806 R7 2.67126 -0.00032 -0.00071 -0.00082 -0.00152 2.66974 R8 2.65088 -0.00028 -0.00072 -0.00152 -0.00224 2.64864 R9 2.65511 -0.00050 -0.00136 -0.00100 -0.00236 2.65275 R10 2.62702 0.00096 -0.00119 0.00342 0.00222 2.62924 R11 2.05854 -0.00035 0.00596 -0.00410 0.00186 2.06040 R12 2.62757 0.00104 -0.00123 0.00380 0.00257 2.63015 R13 2.05720 -0.00044 0.00584 -0.00442 0.00142 2.05861 R14 2.63917 -0.00041 -0.00066 -0.00033 -0.00100 2.63817 R15 2.05415 -0.00038 0.00583 -0.00445 0.00138 2.05554 R16 2.05209 -0.00044 0.00564 -0.00460 0.00105 2.05314 A1 1.92757 -0.00085 -0.00768 -0.00350 -0.01118 1.91639 A2 1.90122 0.00033 -0.00899 0.00794 -0.00105 1.90017 A3 2.08733 0.00094 0.00530 0.00309 0.00789 2.09522 A4 2.02186 -0.00190 -0.00631 -0.00743 -0.01424 2.00761 A5 2.17400 0.00097 0.00103 0.00450 0.00503 2.17903 A6 2.07762 -0.00035 -0.00249 0.00013 -0.00237 2.07524 A7 2.12039 0.00003 0.00357 -0.00245 0.00111 2.12150 A8 2.08483 0.00032 -0.00108 0.00221 0.00114 2.08597 A9 2.11344 0.00044 -0.00145 0.00131 -0.00016 2.11328 A10 2.10528 -0.00085 0.00074 -0.00334 -0.00263 2.10265 A11 2.06341 0.00042 0.00064 0.00218 0.00282 2.06623 A12 2.11195 -0.00040 0.00046 -0.00274 -0.00228 2.10967 A13 2.07338 0.00053 -0.00142 0.00428 0.00287 2.07625 A14 2.09785 -0.00013 0.00096 -0.00154 -0.00058 2.09726 A15 2.13299 -0.00052 0.00034 -0.00380 -0.00347 2.12953 A16 2.07801 -0.00015 -0.00173 -0.00017 -0.00192 2.07609 A17 2.07104 0.00068 0.00137 0.00422 0.00557 2.07661 A18 2.09812 -0.00002 0.00034 0.00033 0.00067 2.09879 A19 2.08453 0.00003 -0.00060 -0.00012 -0.00072 2.08382 A20 2.10052 -0.00001 0.00026 -0.00021 0.00005 2.10057 A21 2.07496 0.00021 -0.00071 0.00182 0.00112 2.07607 A22 2.10046 -0.00004 0.00012 -0.00032 -0.00020 2.10025 A23 2.10771 -0.00017 0.00058 -0.00147 -0.00089 2.10683 D1 -3.01160 0.00005 0.00603 -0.00080 0.00523 -3.00636 D2 0.12700 0.00168 0.00488 0.05607 0.06095 0.18794 D3 3.11852 -0.00012 -0.00037 -0.00400 -0.00438 3.11415 D4 0.00570 -0.00000 -0.00018 0.00047 0.00030 0.00601 D5 -2.58997 -0.00019 0.00356 0.00695 0.01053 -2.57944 D6 0.60175 -0.00029 0.00657 0.00320 0.00978 0.61152 D7 0.54846 0.00153 0.00232 0.06699 0.06930 0.61776 D8 -2.54301 0.00143 0.00533 0.06324 0.06855 -2.47446 D9 0.06202 0.00007 0.00231 0.00166 0.00393 0.06595 D10 -3.12852 0.00013 -0.00063 0.00517 0.00451 -3.12401 D11 -3.10775 -0.00005 0.00216 -0.00279 -0.00065 -3.10840 D12 -0.01510 0.00001 -0.00078 0.00072 -0.00007 -0.01517 D13 3.12581 -0.00007 0.00001 -0.00279 -0.00281 3.12300 D14 -0.01473 -0.00009 0.00001 -0.00359 -0.00360 -0.01833 D15 0.01311 0.00006 0.00022 0.00173 0.00195 0.01506 D16 -3.12743 0.00003 0.00022 0.00093 0.00116 -3.12627 D17 3.10020 -0.00000 -0.00189 0.00066 -0.00126 3.09893 D18 0.01059 -0.00007 -0.00061 -0.00519 -0.00585 0.00474 D19 0.00732 -0.00010 0.00104 -0.00297 -0.00192 0.00540 D20 -3.08229 -0.00017 0.00233 -0.00882 -0.00650 -3.08880 D21 -0.00274 -0.00005 0.00013 -0.00208 -0.00196 -0.00470 D22 3.13592 -0.00003 0.00004 -0.00053 -0.00049 3.13543 D23 3.13779 -0.00003 0.00012 -0.00127 -0.00116 3.13663 D24 -0.00673 -0.00000 0.00003 0.00028 0.00031 -0.00643 D25 0.00290 0.00011 -0.00071 0.00265 0.00194 0.00484 D26 -3.12729 0.00003 -0.00007 -0.00093 -0.00100 -3.12829 D27 3.09271 0.00015 -0.00201 0.00835 0.00632 3.09902 D28 -0.03748 0.00007 -0.00137 0.00477 0.00337 -0.03411 D29 -0.00527 -0.00003 0.00010 -0.00008 0.00002 -0.00525 D30 3.12486 0.00005 -0.00053 0.00352 0.00298 3.12784 D31 3.13927 -0.00005 0.00019 -0.00165 -0.00146 3.13781 D32 -0.01377 0.00003 -0.00045 0.00195 0.00150 -0.01228 Item Value Threshold Converged? Maximum Force 0.009837 0.002500 NO RMS Force 0.001489 0.001667 YES Maximum Displacement 0.105196 0.010000 NO RMS Displacement 0.022918 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.079355 0.000000 3 O 2.226717 2.818513 0.000000 4 C 1.364018 2.846815 1.204927 0.000000 5 C 3.661741 1.356930 3.002646 2.538148 0.000000 6 C 2.418545 2.385423 2.403215 1.501838 1.412764 7 C 4.808425 2.407523 4.368236 3.816342 1.401598 8 C 2.886388 3.654523 3.569930 2.522783 2.419123 9 C 5.048221 3.675402 5.093516 4.313051 2.429352 10 C 4.256220 4.170648 4.779251 3.814355 2.813941 11 H 0.972914 4.314157 3.015576 1.925153 3.661954 12 H 5.031980 0.972604 3.753698 3.812179 1.908132 13 H 5.754832 2.647405 5.075619 4.688085 2.152480 14 H 2.608204 4.533630 3.799452 2.714270 3.404995 15 H 6.111466 4.550265 6.161694 5.400717 3.408613 16 H 4.912710 5.257039 5.688115 4.677254 3.900321 6 7 8 9 10 6 C 0.000000 7 C 2.431364 0.000000 8 C 1.403776 2.770781 0.000000 9 C 2.811916 1.391334 2.401502 0.000000 10 C 2.445238 2.417014 1.391814 1.396061 0.000000 11 H 2.380410 4.608151 2.465519 4.643999 3.742115 12 H 3.192993 2.420525 4.326589 3.804853 4.585934 13 H 3.414751 1.090317 3.861074 2.156184 3.405810 14 H 2.153560 3.859532 1.089371 3.385668 2.143160 15 H 3.899589 2.145834 3.392952 1.087744 2.160313 16 H 3.425774 3.405098 2.155240 2.163039 1.086474 11 12 13 14 15 11 H 0.000000 12 H 5.207694 0.000000 13 H 5.601437 2.233161 0.000000 14 H 2.108267 5.291472 4.949837 0.000000 15 H 5.656804 4.503740 2.473091 4.290293 0.000000 16 H 4.296068 5.656537 4.308051 2.468633 2.500665 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.372953 -1.227774 0.488544 2 8 0 -0.115099 2.158916 0.217307 3 8 0 -2.382050 0.705902 -0.615579 4 6 0 -1.740127 -0.159931 -0.076954 5 6 0 0.526592 0.971086 0.081104 6 6 0 -0.239990 -0.210711 -0.026643 7 6 0 1.925757 0.888647 0.085054 8 6 0 0.435244 -1.435665 -0.145530 9 6 0 2.568973 -0.339362 -0.033594 10 6 0 1.824803 -1.514458 -0.153377 11 1 0 -1.731624 -1.766950 0.983062 12 1 0 0.547032 2.866142 0.303165 13 1 0 2.508326 1.805040 0.183182 14 1 0 -0.145884 -2.347337 -0.279226 15 1 0 3.656139 -0.374812 -0.033499 16 1 0 2.319309 -2.476063 -0.259233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2858695 1.1801557 0.8099072 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7529821646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.020658133 A.U. after 12 cycles Convg = 0.9826D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002258383 RMS 0.000660220 Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.73D-01 RLast= 1.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01475 0.01856 0.01921 0.01952 0.01978 Eigenvalues --- 0.01991 0.02020 0.02028 0.02029 0.02207 Eigenvalues --- 0.03527 0.03550 0.04575 0.15506 0.15980 Eigenvalues --- 0.15999 0.16000 0.16002 0.16316 0.21902 Eigenvalues --- 0.22027 0.24012 0.24473 0.25103 0.25577 Eigenvalues --- 0.28792 0.38568 0.39987 0.42748 0.43248 Eigenvalues --- 0.43754 0.43861 0.43962 0.44155 0.44379 Eigenvalues --- 0.44986 0.46552 0.62591 0.76897 0.80002 Eigenvalues --- 0.85179 0.999361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.83758 0.53429 -0.32185 -0.08826 0.03824 Cosine: 0.808 > 0.500 Length: 0.940 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02304618 RMS(Int)= 0.00038495 Iteration 2 RMS(Cart)= 0.00055523 RMS(Int)= 0.00002556 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002556 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57762 0.00226 0.00587 0.00528 0.01116 2.58878 R2 1.83854 -0.00185 0.00108 -0.00027 0.00081 1.83935 R3 2.56423 -0.00058 0.00572 -0.00039 0.00533 2.56955 R4 1.83796 -0.00215 0.00184 -0.00105 0.00079 1.83875 R5 2.27698 -0.00019 -0.00447 0.00157 -0.00290 2.27408 R6 2.83806 -0.00036 0.00428 0.00084 0.00512 2.84318 R7 2.66974 -0.00092 -0.00049 -0.00192 -0.00240 2.66734 R8 2.64864 -0.00025 -0.00196 0.00070 -0.00126 2.64737 R9 2.65275 -0.00009 -0.00077 -0.00045 -0.00121 2.65154 R10 2.62924 0.00053 0.00023 0.00156 0.00178 2.63102 R11 2.06040 -0.00107 0.00148 -0.00220 -0.00072 2.05968 R12 2.63015 0.00040 0.00045 0.00121 0.00166 2.63181 R13 2.05861 -0.00121 0.00122 -0.00235 -0.00114 2.05748 R14 2.63817 -0.00022 0.00033 -0.00117 -0.00084 2.63733 R15 2.05554 -0.00088 0.00083 -0.00136 -0.00053 2.05501 R16 2.05314 -0.00080 0.00064 -0.00116 -0.00052 2.05262 A1 1.91639 -0.00041 -0.00461 -0.00215 -0.00677 1.90963 A2 1.90017 -0.00007 -0.00224 0.00099 -0.00125 1.89892 A3 2.09522 -0.00102 0.00631 -0.00552 0.00090 2.09612 A4 2.00761 0.00067 -0.00622 0.00246 -0.00365 2.00396 A5 2.17903 0.00044 0.00025 0.00336 0.00372 2.18275 A6 2.07524 -0.00111 -0.00039 -0.00425 -0.00465 2.07060 A7 2.12150 0.00057 0.00056 0.00212 0.00267 2.12417 A8 2.08597 0.00054 -0.00009 0.00206 0.00197 2.08794 A9 2.11328 -0.00005 -0.00337 0.00328 -0.00012 2.11316 A10 2.10265 -0.00017 0.00168 -0.00332 -0.00168 2.10097 A11 2.06623 0.00022 0.00147 0.00025 0.00170 2.06793 A12 2.10967 -0.00048 -0.00044 -0.00205 -0.00250 2.10717 A13 2.07625 0.00046 -0.00057 0.00356 0.00299 2.07924 A14 2.09726 0.00002 0.00101 -0.00151 -0.00049 2.09677 A15 2.12953 -0.00046 -0.00126 -0.00166 -0.00293 2.12660 A16 2.07609 0.00012 -0.00009 -0.00065 -0.00076 2.07533 A17 2.07661 0.00034 0.00146 0.00222 0.00366 2.08027 A18 2.09879 -0.00004 0.00064 -0.00031 0.00032 2.09911 A19 2.08382 0.00007 -0.00098 0.00092 -0.00005 2.08377 A20 2.10057 -0.00003 0.00034 -0.00062 -0.00027 2.10031 A21 2.07607 0.00023 -0.00028 0.00171 0.00143 2.07750 A22 2.10025 -0.00012 -0.00002 -0.00059 -0.00061 2.09964 A23 2.10683 -0.00011 0.00028 -0.00109 -0.00081 2.10602 D1 -3.00636 0.00162 0.02131 0.01942 0.04071 -2.96565 D2 0.18794 -0.00016 0.00175 0.01341 0.01518 0.20312 D3 3.11415 0.00007 0.00119 -0.00132 -0.00013 3.11402 D4 0.00601 -0.00000 -0.00144 0.00131 -0.00012 0.00589 D5 -2.57944 0.00140 0.01550 0.03164 0.04716 -2.53228 D6 0.61152 0.00147 0.02274 0.02666 0.04938 0.66090 D7 0.61776 -0.00043 -0.00534 0.02561 0.02028 0.63805 D8 -2.47446 -0.00037 0.00190 0.02063 0.02250 -2.45196 D9 0.06595 0.00008 0.00204 0.00359 0.00562 0.07157 D10 -3.12401 0.00000 -0.00501 0.00837 0.00335 -3.12066 D11 -3.10840 0.00015 0.00463 0.00102 0.00564 -3.10277 D12 -0.01517 0.00007 -0.00242 0.00580 0.00336 -0.01181 D13 3.12300 0.00002 0.00127 -0.00118 0.00008 3.12308 D14 -0.01833 0.00001 0.00222 -0.00319 -0.00097 -0.01930 D15 0.01506 -0.00002 -0.00137 0.00158 0.00020 0.01526 D16 -3.12627 -0.00003 -0.00042 -0.00043 -0.00085 -3.12712 D17 3.09893 -0.00019 -0.00094 -0.00731 -0.00829 3.09065 D18 0.00474 -0.00013 -0.00243 -0.00520 -0.00765 -0.00292 D19 0.00540 -0.00012 0.00617 -0.01225 -0.00607 -0.00068 D20 -3.08880 -0.00006 0.00468 -0.01013 -0.00544 -3.09424 D21 -0.00470 -0.00001 0.00163 -0.00295 -0.00131 -0.00601 D22 3.13543 -0.00002 0.00176 -0.00300 -0.00123 3.13420 D23 3.13663 0.00001 0.00067 -0.00092 -0.00025 3.13637 D24 -0.00643 -0.00001 0.00080 -0.00097 -0.00017 -0.00660 D25 0.00484 0.00009 -0.00596 0.01097 0.00501 0.00985 D26 -3.12829 0.00009 -0.00367 0.00705 0.00339 -3.12490 D27 3.09902 0.00003 -0.00450 0.00878 0.00426 3.10329 D28 -0.03411 0.00003 -0.00221 0.00486 0.00264 -0.03147 D29 -0.00525 -0.00003 0.00194 -0.00319 -0.00123 -0.00649 D30 3.12784 -0.00002 -0.00036 0.00075 0.00040 3.12824 D31 3.13781 -0.00001 0.00182 -0.00315 -0.00132 3.13650 D32 -0.01228 -0.00001 -0.00048 0.00079 0.00031 -0.01196 Item Value Threshold Converged? Maximum Force 0.002258 0.002500 YES RMS Force 0.000660 0.001667 YES Maximum Displacement 0.099643 0.010000 NO RMS Displacement 0.023156 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.058985 0.000000 3 O 2.231210 2.829104 0.000000 4 C 1.369921 2.842732 1.203392 0.000000 5 C 3.654926 1.359748 3.011801 2.539350 0.000000 6 C 2.422938 2.383457 2.406664 1.504546 1.411496 7 C 4.805627 2.411182 4.374423 3.818111 1.400929 8 C 2.900703 3.654294 3.566049 2.523397 2.418709 9 C 5.052535 3.678450 5.094382 4.314147 2.427864 10 C 4.268623 4.171150 4.775645 3.815050 2.811696 11 H 0.973341 4.269084 3.014065 1.926260 3.637062 12 H 5.011295 0.973024 3.763640 3.808729 1.910093 13 H 5.748553 2.654144 5.084879 4.690299 2.153425 14 H 2.630912 4.530734 3.789840 2.712292 3.403438 15 H 6.115577 4.554224 6.162105 5.401509 3.407232 16 H 4.929823 5.257256 5.682101 4.677810 3.897801 6 7 8 9 10 6 C 0.000000 7 C 2.431086 0.000000 8 C 1.403134 2.773361 0.000000 9 C 2.810482 1.392277 2.402885 0.000000 10 C 2.443456 2.417666 1.392693 1.395614 0.000000 11 H 2.378523 4.591196 2.495615 4.645436 3.765583 12 H 3.191552 2.424762 4.327915 3.809622 4.588130 13 H 3.414870 1.089938 3.863274 2.156419 3.405737 14 H 2.152016 3.861614 1.088769 3.387573 2.145716 15 H 3.897884 2.146418 3.393793 1.087466 2.159518 16 H 3.423963 3.405228 2.155433 2.161921 1.086199 11 12 13 14 15 11 H 0.000000 12 H 5.160698 0.000000 13 H 5.576222 2.241377 0.000000 14 H 2.170328 5.290443 4.951546 0.000000 15 H 5.658485 4.509943 2.473193 4.292050 0.000000 16 H 4.332848 5.658652 4.307263 2.471948 2.498932 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.372194 -1.215453 0.521225 2 8 0 -0.127736 2.153566 0.225463 3 8 0 -2.382440 0.684831 -0.648013 4 6 0 -1.739112 -0.166734 -0.092027 5 6 0 0.525149 0.969222 0.084101 6 6 0 -0.236509 -0.213496 -0.031551 7 6 0 1.924057 0.894281 0.090764 8 6 0 0.440725 -1.436494 -0.151605 9 6 0 2.571471 -0.332024 -0.033601 10 6 0 1.831527 -1.508574 -0.159911 11 1 0 -1.727960 -1.717218 1.050930 12 1 0 0.529666 2.865059 0.316989 13 1 0 2.504057 1.811272 0.194171 14 1 0 -0.139065 -2.348183 -0.286088 15 1 0 3.658461 -0.364177 -0.032678 16 1 0 2.329952 -2.467396 -0.269732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2873879 1.1750043 0.8115541 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.4753988737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.020770459 A.U. after 13 cycles Convg = 0.2912D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002544548 RMS 0.000619754 Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.92D-01 RLast= 9.04D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01218 0.01854 0.01931 0.01953 0.01980 Eigenvalues --- 0.01991 0.02021 0.02029 0.02031 0.02221 Eigenvalues --- 0.03533 0.03596 0.06239 0.15499 0.15928 Eigenvalues --- 0.16000 0.16001 0.16015 0.16380 0.21639 Eigenvalues --- 0.22006 0.23840 0.24552 0.25113 0.25797 Eigenvalues --- 0.29506 0.39287 0.40065 0.42798 0.43659 Eigenvalues --- 0.43748 0.43879 0.43966 0.44183 0.44355 Eigenvalues --- 0.44897 0.47737 0.68148 0.76984 0.78888 Eigenvalues --- 0.83269 0.998331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.24408 -0.07912 -0.25128 0.06148 0.01151 DIIS coeff's: 0.01333 Cosine: 0.959 > 0.620 Length: 1.245 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01060167 RMS(Int)= 0.00007898 Iteration 2 RMS(Cart)= 0.00009599 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58878 -0.00144 0.00003 0.00076 0.00079 2.58957 R2 1.83935 -0.00204 -0.00252 -0.00019 -0.00271 1.83664 R3 2.56955 -0.00223 -0.00101 -0.00102 -0.00203 2.56753 R4 1.83875 -0.00254 -0.00251 -0.00103 -0.00354 1.83521 R5 2.27408 0.00083 -0.00053 0.00136 0.00084 2.27492 R6 2.84318 -0.00207 -0.00139 -0.00261 -0.00400 2.83918 R7 2.66734 -0.00032 -0.00045 -0.00088 -0.00133 2.66601 R8 2.64737 -0.00024 -0.00006 -0.00072 -0.00077 2.64660 R9 2.65154 0.00003 0.00002 -0.00008 -0.00006 2.65148 R10 2.63102 0.00024 0.00119 -0.00003 0.00116 2.63219 R11 2.05968 -0.00089 -0.00248 0.00016 -0.00233 2.05736 R12 2.63181 -0.00006 0.00120 -0.00094 0.00026 2.63207 R13 2.05748 -0.00087 -0.00256 0.00020 -0.00236 2.05511 R14 2.63733 0.00002 -0.00013 0.00004 -0.00009 2.63724 R15 2.05501 -0.00070 -0.00236 0.00058 -0.00178 2.05323 R16 2.05262 -0.00058 -0.00230 0.00084 -0.00146 2.05115 A1 1.90963 -0.00009 0.00053 -0.00081 -0.00029 1.90934 A2 1.89892 0.00008 0.00351 -0.00131 0.00221 1.90113 A3 2.09612 -0.00066 -0.00160 0.00104 -0.00061 2.09551 A4 2.00396 0.00020 0.00045 -0.00138 -0.00097 2.00299 A5 2.18275 0.00045 0.00115 0.00028 0.00138 2.18413 A6 2.07060 -0.00033 -0.00042 -0.00211 -0.00253 2.06807 A7 2.12417 0.00026 -0.00069 0.00288 0.00220 2.12636 A8 2.08794 0.00007 0.00108 -0.00062 0.00046 2.08840 A9 2.11316 0.00023 0.00099 -0.00025 0.00076 2.11392 A10 2.10097 -0.00053 -0.00131 -0.00149 -0.00279 2.09819 A11 2.06793 0.00030 0.00036 0.00163 0.00200 2.06993 A12 2.10717 -0.00023 -0.00106 -0.00059 -0.00165 2.10552 A13 2.07924 0.00015 0.00179 -0.00026 0.00152 2.08076 A14 2.09677 0.00007 -0.00073 0.00086 0.00013 2.09690 A15 2.12660 -0.00029 -0.00117 -0.00103 -0.00221 2.12439 A16 2.07533 0.00003 0.00025 -0.00032 -0.00007 2.07526 A17 2.08027 0.00026 0.00093 0.00160 0.00254 2.08281 A18 2.09911 0.00012 -0.00005 0.00096 0.00091 2.10002 A19 2.08377 -0.00003 0.00026 -0.00048 -0.00022 2.08355 A20 2.10031 -0.00009 -0.00021 -0.00048 -0.00069 2.09962 A21 2.07750 0.00002 0.00083 -0.00029 0.00054 2.07804 A22 2.09964 -0.00003 -0.00022 -0.00017 -0.00040 2.09924 A23 2.10602 0.00000 -0.00060 0.00044 -0.00015 2.10587 D1 -2.96565 -0.00008 0.00532 0.00039 0.00572 -2.95994 D2 0.20312 0.00023 0.01017 0.00235 0.01252 0.21564 D3 3.11402 0.00010 -0.00066 0.00506 0.00441 3.11843 D4 0.00589 0.00003 0.00028 -0.00035 -0.00008 0.00581 D5 -2.53228 0.00007 0.00945 0.00727 0.01671 -2.51556 D6 0.66090 0.00006 0.00767 0.00977 0.01744 0.67835 D7 0.63805 0.00042 0.01462 0.00933 0.02395 0.66200 D8 -2.45196 0.00041 0.01284 0.01183 0.02468 -2.42728 D9 0.07157 -0.00002 0.00070 -0.00100 -0.00027 0.07130 D10 -3.12066 -0.00003 0.00240 -0.00355 -0.00112 -3.12178 D11 -3.10277 0.00005 -0.00024 0.00437 0.00415 -3.09862 D12 -0.01181 0.00004 0.00146 0.00183 0.00330 -0.00851 D13 3.12308 0.00003 -0.00056 0.00231 0.00178 3.12485 D14 -0.01930 0.00004 -0.00106 0.00349 0.00245 -0.01685 D15 0.01526 -0.00004 0.00042 -0.00313 -0.00270 0.01256 D16 -3.12712 -0.00003 -0.00008 -0.00195 -0.00203 -3.12914 D17 3.09065 0.00000 -0.00129 -0.00048 -0.00175 3.08890 D18 -0.00292 -0.00010 -0.00213 -0.00648 -0.00857 -0.01149 D19 -0.00068 -0.00001 -0.00302 0.00201 -0.00101 -0.00168 D20 -3.09424 -0.00011 -0.00386 -0.00398 -0.00783 -3.10207 D21 -0.00601 -0.00000 -0.00087 0.00058 -0.00029 -0.00631 D22 3.13420 0.00000 -0.00062 0.00099 0.00036 3.13456 D23 3.13637 -0.00002 -0.00037 -0.00061 -0.00098 3.13540 D24 -0.00660 -0.00001 -0.00012 -0.00021 -0.00032 -0.00692 D25 0.00985 -0.00004 0.00260 -0.00454 -0.00194 0.00791 D26 -3.12490 -0.00001 0.00121 -0.00200 -0.00081 -3.12571 D27 3.10329 0.00006 0.00338 0.00142 0.00483 3.10812 D28 -0.03147 0.00008 0.00199 0.00396 0.00597 -0.02550 D29 -0.00649 0.00004 -0.00060 0.00320 0.00259 -0.00389 D30 3.12824 0.00002 0.00079 0.00065 0.00145 3.12969 D31 3.13650 0.00003 -0.00085 0.00279 0.00193 3.13843 D32 -0.01196 0.00001 0.00054 0.00024 0.00079 -0.01117 Item Value Threshold Converged? Maximum Force 0.002545 0.002500 NO RMS Force 0.000620 0.001667 YES Maximum Displacement 0.042902 0.010000 NO RMS Displacement 0.010600 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.047398 0.000000 3 O 2.231569 2.838719 0.000000 4 C 1.370340 2.838266 1.203836 0.000000 5 C 3.648819 1.358676 3.017399 2.537425 0.000000 6 C 2.420721 2.380145 2.405962 1.502431 1.410794 7 C 4.800645 2.411364 4.376733 3.815674 1.400520 8 C 2.900302 3.652522 3.558290 2.519500 2.419512 9 C 5.048547 3.677886 5.090926 4.310010 2.426902 10 C 4.267096 4.169533 4.768492 3.810818 2.811186 11 H 0.971909 4.248355 3.012860 1.925380 3.625974 12 H 4.998371 0.971151 3.769744 3.802741 1.909215 13 H 5.741985 2.656485 5.089560 4.687802 2.152988 14 H 2.631773 4.526657 3.777729 2.707146 3.402709 15 H 6.110671 4.553772 6.157582 5.396414 3.405565 16 H 4.929471 5.254863 5.672346 4.673095 3.896530 6 7 8 9 10 6 C 0.000000 7 C 2.430447 0.000000 8 C 1.403100 2.775434 0.000000 9 C 2.808575 1.392893 2.403345 0.000000 10 C 2.442045 2.418789 1.392831 1.395567 0.000000 11 H 2.377386 4.583721 2.506631 4.644416 3.772970 12 H 3.188365 2.427552 4.327734 3.812585 4.589280 13 H 3.413589 1.088708 3.864120 2.156029 3.405513 14 H 2.150915 3.862581 1.087519 3.387785 2.146373 15 H 3.895040 2.146059 3.393020 1.086523 2.158275 16 H 3.422118 3.405440 2.154673 2.161142 1.085424 11 12 13 14 15 11 H 0.000000 12 H 5.138907 0.000000 13 H 5.564703 2.247884 0.000000 14 H 2.191003 5.287678 4.951285 0.000000 15 H 5.656813 4.513909 2.472642 4.291359 0.000000 16 H 4.344960 5.659253 4.306145 2.473049 2.497222 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.369180 -1.206505 0.535227 2 8 0 -0.129779 2.151106 0.230336 3 8 0 -2.380500 0.672797 -0.668098 4 6 0 -1.736327 -0.166215 -0.093363 5 6 0 0.525512 0.969430 0.088079 6 6 0 -0.235902 -0.212276 -0.030918 7 6 0 1.924062 0.895259 0.091544 8 6 0 0.438724 -1.436411 -0.153660 9 6 0 2.570111 -0.332106 -0.036312 10 6 0 1.829671 -1.508312 -0.162386 11 1 0 -1.727921 -1.692268 1.080596 12 1 0 0.523026 2.864454 0.320411 13 1 0 2.504540 1.810420 0.195513 14 1 0 -0.142659 -2.346321 -0.283095 15 1 0 3.656128 -0.365225 -0.037662 16 1 0 2.327451 -2.466455 -0.273388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2882374 1.1747532 0.8136128 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6351430005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.020815601 A.U. after 11 cycles Convg = 0.9298D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001578797 RMS 0.000308180 Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 4.85D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00895 0.01855 0.01939 0.01966 0.01982 Eigenvalues --- 0.01991 0.02022 0.02029 0.02034 0.02308 Eigenvalues --- 0.03527 0.03785 0.06467 0.15634 0.15956 Eigenvalues --- 0.16000 0.16013 0.16029 0.16688 0.22015 Eigenvalues --- 0.22083 0.24130 0.24459 0.24949 0.25880 Eigenvalues --- 0.29793 0.38126 0.39984 0.40734 0.43079 Eigenvalues --- 0.43736 0.43894 0.43967 0.44096 0.44489 Eigenvalues --- 0.44752 0.46623 0.62784 0.76669 0.78819 Eigenvalues --- 0.83201 1.000541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.18703 -0.09038 -0.09654 -0.07115 0.06543 DIIS coeff's: 0.00281 0.00279 Cosine: 0.980 > 0.500 Length: 0.924 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00570691 RMS(Int)= 0.00002078 Iteration 2 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58957 -0.00158 -0.00156 -0.00040 -0.00196 2.58761 R2 1.83664 -0.00065 -0.00170 0.00021 -0.00149 1.83515 R3 2.56753 -0.00124 -0.00198 -0.00034 -0.00232 2.56521 R4 1.83521 -0.00083 -0.00197 0.00001 -0.00196 1.83325 R5 2.27492 0.00011 0.00068 -0.00010 0.00058 2.27550 R6 2.83918 -0.00094 -0.00212 -0.00109 -0.00320 2.83598 R7 2.66601 0.00013 -0.00035 0.00055 0.00021 2.66622 R8 2.64660 -0.00001 0.00008 -0.00013 -0.00005 2.64655 R9 2.65148 0.00006 0.00013 0.00013 0.00025 2.65173 R10 2.63219 -0.00010 0.00037 -0.00035 0.00002 2.63221 R11 2.05736 -0.00011 -0.00135 0.00064 -0.00071 2.05665 R12 2.63207 -0.00001 0.00016 -0.00011 0.00005 2.63212 R13 2.05511 -0.00012 -0.00134 0.00059 -0.00075 2.05437 R14 2.63724 -0.00002 -0.00006 -0.00002 -0.00008 2.63716 R15 2.05323 -0.00005 -0.00111 0.00065 -0.00046 2.05277 R16 2.05115 -0.00002 -0.00099 0.00065 -0.00034 2.05082 A1 1.90934 -0.00014 0.00023 -0.00030 -0.00007 1.90927 A2 1.90113 -0.00004 0.00058 0.00064 0.00122 1.90235 A3 2.09551 -0.00054 -0.00208 0.00044 -0.00166 2.09385 A4 2.00299 0.00033 0.00140 -0.00026 0.00111 2.00411 A5 2.18413 0.00021 0.00072 -0.00019 0.00051 2.18464 A6 2.06807 0.00002 -0.00065 0.00019 -0.00046 2.06761 A7 2.12636 0.00001 0.00027 0.00023 0.00051 2.12687 A8 2.08840 -0.00002 0.00038 -0.00049 -0.00011 2.08828 A9 2.11392 0.00018 0.00079 0.00003 0.00083 2.11475 A10 2.09819 -0.00016 -0.00092 -0.00040 -0.00132 2.09687 A11 2.06993 -0.00002 0.00015 0.00029 0.00044 2.07037 A12 2.10552 0.00000 -0.00046 0.00016 -0.00030 2.10522 A13 2.08076 -0.00001 0.00063 -0.00036 0.00028 2.08104 A14 2.09690 0.00001 -0.00017 0.00020 0.00003 2.09692 A15 2.12439 -0.00002 -0.00041 -0.00012 -0.00054 2.12385 A16 2.07526 -0.00005 0.00003 -0.00037 -0.00034 2.07492 A17 2.08281 0.00007 0.00040 0.00043 0.00084 2.08365 A18 2.10002 0.00006 0.00005 0.00035 0.00040 2.10042 A19 2.08355 -0.00003 0.00015 -0.00032 -0.00017 2.08338 A20 2.09962 -0.00002 -0.00021 -0.00002 -0.00023 2.09938 A21 2.07804 0.00000 0.00028 -0.00020 0.00008 2.07813 A22 2.09924 0.00003 -0.00013 0.00030 0.00017 2.09941 A23 2.10587 -0.00003 -0.00015 -0.00010 -0.00025 2.10562 D1 -2.95994 -0.00008 0.00086 -0.00155 -0.00068 -2.96062 D2 0.21564 -0.00006 0.00176 -0.00129 0.00046 0.21610 D3 3.11843 0.00002 0.00068 0.00031 0.00099 3.11941 D4 0.00581 0.00009 0.00025 0.00315 0.00340 0.00921 D5 -2.51556 0.00011 0.00442 0.00551 0.00992 -2.50564 D6 0.67835 0.00012 0.00354 0.00736 0.01090 0.68925 D7 0.66200 0.00015 0.00542 0.00576 0.01118 0.67317 D8 -2.42728 0.00016 0.00454 0.00761 0.01216 -2.41512 D9 0.07130 0.00006 0.00014 0.00323 0.00338 0.07468 D10 -3.12178 0.00005 0.00097 0.00139 0.00237 -3.11941 D11 -3.09862 0.00000 0.00056 0.00047 0.00103 -3.09758 D12 -0.00851 -0.00002 0.00138 -0.00137 0.00002 -0.00850 D13 3.12485 -0.00003 0.00017 -0.00167 -0.00150 3.12336 D14 -0.01685 -0.00004 0.00002 -0.00135 -0.00133 -0.01818 D15 0.01256 0.00003 -0.00024 0.00119 0.00095 0.01352 D16 -3.12914 0.00003 -0.00039 0.00151 0.00112 -3.12802 D17 3.08890 -0.00003 -0.00106 -0.00144 -0.00249 3.08641 D18 -0.01149 0.00001 -0.00167 0.00006 -0.00161 -0.01309 D19 -0.00168 -0.00002 -0.00192 0.00037 -0.00155 -0.00323 D20 -3.10207 0.00001 -0.00253 0.00187 -0.00067 -3.10274 D21 -0.00631 -0.00001 -0.00045 0.00002 -0.00043 -0.00674 D22 3.13456 -0.00002 -0.00040 -0.00050 -0.00091 3.13365 D23 3.13540 -0.00001 -0.00030 -0.00030 -0.00060 3.13480 D24 -0.00692 -0.00002 -0.00025 -0.00083 -0.00108 -0.00800 D25 0.00791 0.00005 0.00125 0.00083 0.00208 0.00999 D26 -3.12571 0.00003 0.00098 0.00050 0.00148 -3.12423 D27 3.10812 0.00001 0.00186 -0.00069 0.00117 3.10929 D28 -0.02550 -0.00001 0.00159 -0.00102 0.00057 -0.02493 D29 -0.00389 -0.00003 -0.00004 -0.00103 -0.00107 -0.00496 D30 3.12969 -0.00001 0.00023 -0.00070 -0.00047 3.12922 D31 3.13843 -0.00002 -0.00008 -0.00050 -0.00059 3.13784 D32 -0.01117 -0.00000 0.00019 -0.00017 0.00002 -0.01116 Item Value Threshold Converged? Maximum Force 0.001579 0.002500 YES RMS Force 0.000308 0.001667 YES Maximum Displacement 0.022765 0.010000 NO RMS Displacement 0.005707 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.040674 0.000000 3 O 2.229846 2.845917 0.000000 4 C 1.369303 2.837522 1.204141 0.000000 5 C 3.645378 1.357450 3.020090 2.536622 0.000000 6 C 2.419270 2.378868 2.404992 1.500736 1.410902 7 C 4.797819 2.410616 4.378066 3.814433 1.400495 8 C 2.901626 3.651553 3.554038 2.517177 2.420036 9 C 5.047222 3.676780 5.089066 4.307791 2.426681 10 C 4.268026 4.168372 4.764399 3.808415 2.811286 11 H 0.971119 4.238106 3.011008 1.923839 3.621120 12 H 4.990911 0.970113 3.775091 3.801053 1.908169 13 H 5.738051 2.656415 5.092451 4.686753 2.152827 14 H 2.635375 4.525017 3.770893 2.704204 3.402648 15 H 6.109208 4.552654 6.155407 5.393944 3.405109 16 H 4.931931 5.253525 5.666991 4.670660 3.896448 6 7 8 9 10 6 C 0.000000 7 C 2.430441 0.000000 8 C 1.403233 2.776001 0.000000 9 C 2.808119 1.392903 2.403392 0.000000 10 C 2.441820 2.419040 1.392859 1.395523 0.000000 11 H 2.376583 4.580211 2.512483 4.644589 3.777880 12 H 3.187015 2.427819 4.327148 3.812720 4.588996 13 H 3.413369 1.088332 3.864306 2.155742 3.405336 14 H 2.150502 3.862767 1.087125 3.387778 2.146589 15 H 3.894342 2.145764 3.392739 1.086281 2.157893 16 H 3.421902 3.405351 2.154652 2.160804 1.085245 11 12 13 14 15 11 H 0.000000 12 H 5.128137 0.000000 13 H 5.559078 2.249373 0.000000 14 H 2.202812 5.286262 4.951097 0.000000 15 H 5.656985 4.514327 2.472211 4.291151 0.000000 16 H 4.352938 5.658801 4.305578 2.473739 2.496514 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.368885 -1.198994 0.543701 2 8 0 -0.129345 2.149907 0.233279 3 8 0 -2.379394 0.665460 -0.679374 4 6 0 -1.734853 -0.166653 -0.094473 5 6 0 0.525585 0.969762 0.088377 6 6 0 -0.236155 -0.211858 -0.030663 7 6 0 1.924085 0.895119 0.091849 8 6 0 0.437714 -1.436558 -0.153437 9 6 0 2.569362 -0.332540 -0.037187 10 6 0 1.828676 -1.508467 -0.163935 11 1 0 -1.729272 -1.678879 1.094770 12 1 0 0.521755 2.863555 0.322139 13 1 0 2.504916 1.809491 0.196847 14 1 0 -0.144398 -2.345629 -0.282183 15 1 0 3.655123 -0.366066 -0.039378 16 1 0 2.326389 -2.466292 -0.276236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2894044 1.1742589 0.8147140 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7412531424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.020828354 A.U. after 11 cycles Convg = 0.8165D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000789353 RMS 0.000111726 Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 2.43D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00805 0.01855 0.01941 0.01968 0.01984 Eigenvalues --- 0.01991 0.02023 0.02029 0.02041 0.02377 Eigenvalues --- 0.03468 0.03577 0.06517 0.15673 0.15941 Eigenvalues --- 0.16000 0.16016 0.16020 0.17129 0.21962 Eigenvalues --- 0.22061 0.24098 0.24462 0.24916 0.25901 Eigenvalues --- 0.29766 0.38063 0.39979 0.40747 0.43117 Eigenvalues --- 0.43739 0.43889 0.43965 0.44081 0.44505 Eigenvalues --- 0.44710 0.47035 0.59667 0.76807 0.80698 Eigenvalues --- 0.85868 0.998221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.38859 -0.33695 -0.12521 0.03485 0.05728 DIIS coeff's: -0.01343 -0.00406 -0.00108 Cosine: 0.974 > 0.500 Length: 1.196 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00227628 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58761 -0.00079 -0.00128 -0.00052 -0.00180 2.58580 R2 1.83515 0.00016 -0.00042 0.00024 -0.00018 1.83497 R3 2.56521 -0.00025 -0.00111 0.00001 -0.00110 2.56411 R4 1.83325 0.00013 -0.00064 0.00028 -0.00036 1.83289 R5 2.27550 -0.00002 0.00044 -0.00022 0.00022 2.27572 R6 2.83598 -0.00013 -0.00149 0.00023 -0.00126 2.83472 R7 2.66622 0.00000 0.00017 -0.00014 0.00003 2.66625 R8 2.64655 0.00003 -0.00002 0.00014 0.00012 2.64667 R9 2.65173 -0.00002 0.00014 -0.00012 0.00002 2.65175 R10 2.63221 -0.00006 -0.00020 0.00006 -0.00014 2.63207 R11 2.05665 0.00014 0.00001 0.00016 0.00017 2.05682 R12 2.63212 -0.00001 -0.00023 0.00023 -0.00001 2.63212 R13 2.05437 0.00014 0.00002 0.00014 0.00016 2.05453 R14 2.63716 0.00000 0.00003 -0.00002 0.00001 2.63716 R15 2.05277 0.00012 0.00011 0.00006 0.00016 2.05294 R16 2.05082 0.00010 0.00016 -0.00003 0.00013 2.05095 A1 1.90927 -0.00003 0.00011 -0.00002 0.00009 1.90936 A2 1.90235 -0.00005 -0.00001 0.00007 0.00006 1.90241 A3 2.09385 -0.00000 -0.00049 0.00016 -0.00031 2.09353 A4 2.00411 0.00004 0.00051 0.00005 0.00057 2.00467 A5 2.18464 -0.00004 -0.00006 -0.00021 -0.00026 2.18438 A6 2.06761 -0.00002 -0.00006 -0.00012 -0.00019 2.06742 A7 2.12687 0.00005 0.00032 0.00009 0.00041 2.12728 A8 2.08828 -0.00004 -0.00027 0.00006 -0.00021 2.08808 A9 2.11475 -0.00000 0.00016 -0.00001 0.00015 2.11490 A10 2.09687 0.00001 -0.00034 0.00013 -0.00022 2.09666 A11 2.07037 -0.00001 0.00015 -0.00011 0.00004 2.07040 A12 2.10522 0.00004 0.00007 0.00010 0.00017 2.10539 A13 2.08104 -0.00004 -0.00024 0.00002 -0.00023 2.08081 A14 2.09692 0.00000 0.00018 -0.00012 0.00006 2.09698 A15 2.12385 0.00004 -0.00002 0.00012 0.00010 2.12396 A16 2.07492 -0.00005 -0.00014 -0.00026 -0.00040 2.07453 A17 2.08365 0.00001 0.00015 0.00016 0.00031 2.08396 A18 2.10042 -0.00001 0.00020 -0.00018 0.00002 2.10044 A19 2.08338 -0.00000 -0.00013 0.00009 -0.00004 2.08334 A20 2.09938 0.00001 -0.00008 0.00010 0.00002 2.09940 A21 2.07813 -0.00002 -0.00014 0.00002 -0.00012 2.07801 A22 2.09941 0.00003 0.00010 0.00012 0.00022 2.09963 A23 2.10562 -0.00000 0.00003 -0.00013 -0.00010 2.10552 D1 -2.96062 -0.00012 -0.00199 -0.00206 -0.00405 -2.96467 D2 0.21610 -0.00011 -0.00190 -0.00197 -0.00387 0.21222 D3 3.11941 0.00006 0.00077 0.00213 0.00290 3.12232 D4 0.00921 0.00005 0.00126 0.00106 0.00232 0.01153 D5 -2.50564 0.00005 0.00167 0.00357 0.00524 -2.50040 D6 0.68925 0.00006 0.00241 0.00346 0.00588 0.69512 D7 0.67317 0.00006 0.00178 0.00366 0.00543 0.67861 D8 -2.41512 0.00007 0.00252 0.00355 0.00607 -2.40906 D9 0.07468 -0.00000 0.00100 -0.00058 0.00042 0.07510 D10 -3.11941 -0.00001 0.00026 -0.00046 -0.00021 -3.11962 D11 -3.09758 0.00001 0.00054 0.00046 0.00100 -3.09658 D12 -0.00850 0.00000 -0.00021 0.00058 0.00037 -0.00813 D13 3.12336 0.00001 -0.00036 0.00088 0.00052 3.12387 D14 -0.01818 0.00001 -0.00013 0.00053 0.00040 -0.01778 D15 0.01352 -0.00000 0.00013 -0.00020 -0.00007 0.01344 D16 -3.12802 -0.00000 0.00036 -0.00055 -0.00019 -3.12821 D17 3.08641 -0.00001 -0.00059 -0.00023 -0.00082 3.08559 D18 -0.01309 -0.00001 -0.00043 -0.00079 -0.00122 -0.01432 D19 -0.00323 0.00000 0.00013 -0.00034 -0.00021 -0.00344 D20 -3.10274 -0.00000 0.00029 -0.00090 -0.00061 -3.10334 D21 -0.00674 -0.00000 0.00004 -0.00044 -0.00040 -0.00714 D22 3.13365 0.00000 -0.00017 0.00028 0.00011 3.13377 D23 3.13480 -0.00000 -0.00020 -0.00008 -0.00028 3.13452 D24 -0.00800 0.00001 -0.00041 0.00064 0.00023 -0.00777 D25 0.00999 -0.00001 0.00003 -0.00028 -0.00025 0.00974 D26 -3.12423 -0.00000 0.00020 -0.00036 -0.00017 -3.12439 D27 3.10929 -0.00000 -0.00013 0.00027 0.00014 3.10942 D28 -0.02493 -0.00000 0.00004 0.00018 0.00022 -0.02471 D29 -0.00496 0.00001 -0.00012 0.00067 0.00055 -0.00441 D30 3.12922 0.00001 -0.00029 0.00076 0.00047 3.12969 D31 3.13784 0.00000 0.00009 -0.00005 0.00004 3.13788 D32 -0.01116 -0.00000 -0.00008 0.00003 -0.00004 -0.01120 Item Value Threshold Converged? Maximum Force 0.000789 0.002500 YES RMS Force 0.000112 0.001667 YES Maximum Displacement 0.009540 0.010000 YES RMS Displacement 0.002276 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3693 -DE/DX = -0.0008 ! ! R2 R(1,11) 0.9711 -DE/DX = 0.0002 ! ! R3 R(2,5) 1.3575 -DE/DX = -0.0002 ! ! R4 R(2,12) 0.9701 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.2041 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5007 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.4109 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4005 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4032 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3929 -DE/DX = -0.0001 ! ! R11 R(7,13) 1.0883 -DE/DX = 0.0001 ! ! R12 R(8,10) 1.3929 -DE/DX = 0.0 ! ! R13 R(8,14) 1.0871 -DE/DX = 0.0001 ! ! R14 R(9,10) 1.3955 -DE/DX = 0.0 ! ! R15 R(9,15) 1.0863 -DE/DX = 0.0001 ! ! R16 R(10,16) 1.0852 -DE/DX = 0.0001 ! ! A1 A(4,1,11) 109.3934 -DE/DX = 0.0 ! ! A2 A(5,2,12) 108.9966 -DE/DX = -0.0001 ! ! A3 A(1,4,3) 119.9686 -DE/DX = 0.0 ! ! A4 A(1,4,6) 114.8269 -DE/DX = 0.0 ! ! A5 A(3,4,6) 125.1706 -DE/DX = 0.0 ! ! A6 A(2,5,6) 118.4652 -DE/DX = 0.0 ! ! A7 A(2,5,7) 121.8606 -DE/DX = 0.0001 ! ! A8 A(6,5,7) 119.6499 -DE/DX = 0.0 ! ! A9 A(4,6,5) 121.1662 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.1419 -DE/DX = 0.0 ! ! A11 A(5,6,8) 118.6233 -DE/DX = 0.0 ! ! A12 A(5,7,9) 120.6203 -DE/DX = 0.0 ! ! A13 A(5,7,13) 119.2348 -DE/DX = 0.0 ! ! A14 A(9,7,13) 120.1449 -DE/DX = 0.0 ! ! A15 A(6,8,10) 121.6878 -DE/DX = 0.0 ! ! A16 A(6,8,14) 118.8844 -DE/DX = -0.0001 ! ! A17 A(10,8,14) 119.3844 -DE/DX = 0.0 ! ! A18 A(7,9,10) 120.3454 -DE/DX = 0.0 ! ! A19 A(7,9,15) 119.3687 -DE/DX = 0.0 ! ! A20 A(10,9,15) 120.2859 -DE/DX = 0.0 ! ! A21 A(8,10,9) 119.068 -DE/DX = 0.0 ! ! A22 A(8,10,16) 120.2874 -DE/DX = 0.0 ! ! A23 A(9,10,16) 120.6431 -DE/DX = 0.0 ! ! D1 D(11,1,4,3) -169.6308 -DE/DX = -0.0001 ! ! D2 D(11,1,4,6) 12.3815 -DE/DX = -0.0001 ! ! D3 D(12,2,5,6) 178.7292 -DE/DX = 0.0001 ! ! D4 D(12,2,5,7) 0.5276 -DE/DX = 0.0001 ! ! D5 D(1,4,6,5) -143.5627 -DE/DX = 0.0001 ! ! D6 D(1,4,6,8) 39.4909 -DE/DX = 0.0001 ! ! D7 D(3,4,6,5) 38.57 -DE/DX = 0.0001 ! ! D8 D(3,4,6,8) -138.3764 -DE/DX = 0.0001 ! ! D9 D(2,5,6,4) 4.279 -DE/DX = 0.0 ! ! D10 D(2,5,6,8) -178.7293 -DE/DX = 0.0 ! ! D11 D(7,5,6,4) -177.4785 -DE/DX = 0.0 ! ! D12 D(7,5,6,8) -0.4868 -DE/DX = 0.0 ! ! D13 D(2,5,7,9) 178.9552 -DE/DX = 0.0 ! ! D14 D(2,5,7,13) -1.0416 -DE/DX = 0.0 ! ! D15 D(6,5,7,9) 0.7744 -DE/DX = 0.0 ! ! D16 D(6,5,7,13) -179.2225 -DE/DX = 0.0 ! ! D17 D(4,6,8,10) 176.8383 -DE/DX = 0.0 ! ! D18 D(4,6,8,14) -0.7502 -DE/DX = 0.0 ! ! D19 D(5,6,8,10) -0.1851 -DE/DX = 0.0 ! ! D20 D(5,6,8,14) -177.7736 -DE/DX = 0.0 ! ! D21 D(5,7,9,10) -0.3861 -DE/DX = 0.0 ! ! D22 D(5,7,9,15) 179.5451 -DE/DX = 0.0 ! ! D23 D(13,7,9,10) 179.6107 -DE/DX = 0.0 ! ! D24 D(13,7,9,15) -0.4581 -DE/DX = 0.0 ! ! D25 D(6,8,10,9) 0.5722 -DE/DX = 0.0 ! ! D26 D(6,8,10,16) -179.005 -DE/DX = 0.0 ! ! D27 D(14,8,10,9) 178.149 -DE/DX = 0.0 ! ! D28 D(14,8,10,16) -1.4282 -DE/DX = 0.0 ! ! D29 D(7,9,10,8) -0.2844 -DE/DX = 0.0 ! ! D30 D(7,9,10,16) 179.2913 -DE/DX = 0.0 ! ! D31 D(15,9,10,8) 179.7851 -DE/DX = 0.0 ! ! D32 D(15,9,10,16) -0.6392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.040674 0.000000 3 O 2.229846 2.845917 0.000000 4 C 1.369303 2.837522 1.204141 0.000000 5 C 3.645378 1.357450 3.020090 2.536622 0.000000 6 C 2.419270 2.378868 2.404992 1.500736 1.410902 7 C 4.797819 2.410616 4.378066 3.814433 1.400495 8 C 2.901626 3.651553 3.554038 2.517177 2.420036 9 C 5.047222 3.676780 5.089066 4.307791 2.426681 10 C 4.268026 4.168372 4.764399 3.808415 2.811286 11 H 0.971119 4.238106 3.011008 1.923839 3.621120 12 H 4.990911 0.970113 3.775091 3.801053 1.908169 13 H 5.738051 2.656415 5.092451 4.686753 2.152827 14 H 2.635375 4.525017 3.770893 2.704204 3.402648 15 H 6.109208 4.552654 6.155407 5.393944 3.405109 16 H 4.931931 5.253525 5.666991 4.670660 3.896448 6 7 8 9 10 6 C 0.000000 7 C 2.430441 0.000000 8 C 1.403233 2.776001 0.000000 9 C 2.808119 1.392903 2.403392 0.000000 10 C 2.441820 2.419040 1.392859 1.395523 0.000000 11 H 2.376583 4.580211 2.512483 4.644589 3.777880 12 H 3.187015 2.427819 4.327148 3.812720 4.588996 13 H 3.413369 1.088332 3.864306 2.155742 3.405336 14 H 2.150502 3.862767 1.087125 3.387778 2.146589 15 H 3.894342 2.145764 3.392739 1.086281 2.157893 16 H 3.421902 3.405351 2.154652 2.160804 1.085245 11 12 13 14 15 11 H 0.000000 12 H 5.128137 0.000000 13 H 5.559078 2.249373 0.000000 14 H 2.202812 5.286262 4.951097 0.000000 15 H 5.656985 4.514327 2.472211 4.291151 0.000000 16 H 4.352938 5.658801 4.305578 2.473739 2.496514 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.368885 -1.198994 0.543701 2 8 0 -0.129345 2.149907 0.233279 3 8 0 -2.379394 0.665460 -0.679374 4 6 0 -1.734853 -0.166653 -0.094473 5 6 0 0.525585 0.969762 0.088377 6 6 0 -0.236155 -0.211858 -0.030663 7 6 0 1.924085 0.895119 0.091849 8 6 0 0.437714 -1.436558 -0.153437 9 6 0 2.569362 -0.332540 -0.037187 10 6 0 1.828676 -1.508467 -0.163935 11 1 0 -1.729272 -1.678879 1.094770 12 1 0 0.521755 2.863555 0.322139 13 1 0 2.504916 1.809491 0.196847 14 1 0 -0.144398 -2.345629 -0.282183 15 1 0 3.655123 -0.366066 -0.039378 16 1 0 2.326389 -2.466292 -0.276236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2894044 1.1742589 0.8147140 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19376 -19.18753 -19.12640 -10.31540 -10.27431 Alpha occ. eigenvalues -- -10.21588 -10.21525 -10.21395 -10.20914 -10.20327 Alpha occ. eigenvalues -- -1.09079 -1.07715 -1.00965 -0.87013 -0.77797 Alpha occ. eigenvalues -- -0.75732 -0.65113 -0.64269 -0.60151 -0.56704 Alpha occ. eigenvalues -- -0.54316 -0.49226 -0.47781 -0.45395 -0.44468 Alpha occ. eigenvalues -- -0.43275 -0.41570 -0.40594 -0.38536 -0.37919 Alpha occ. eigenvalues -- -0.36243 -0.35132 -0.30879 -0.27517 -0.26148 Alpha occ. eigenvalues -- -0.23909 Alpha virt. eigenvalues -- -0.04166 -0.01075 0.04207 0.05633 0.07218 Alpha virt. eigenvalues -- 0.08874 0.13358 0.14924 0.15740 0.17831 Alpha virt. eigenvalues -- 0.21791 0.23430 0.27868 0.29626 0.31469 Alpha virt. eigenvalues -- 0.32886 0.37897 0.39429 0.48721 0.49396 Alpha virt. eigenvalues -- 0.50947 0.53925 0.54326 0.55559 0.57825 Alpha virt. eigenvalues -- 0.58473 0.58715 0.59299 0.59927 0.61958 Alpha virt. eigenvalues -- 0.62459 0.65117 0.67552 0.69881 0.71632 Alpha virt. eigenvalues -- 0.74701 0.75805 0.78522 0.81114 0.82025 Alpha virt. eigenvalues -- 0.82937 0.84863 0.87632 0.88428 0.91947 Alpha virt. eigenvalues -- 0.93537 0.95187 0.96289 0.99855 1.01912 Alpha virt. eigenvalues -- 1.02452 1.04743 1.07951 1.08858 1.09972 Alpha virt. eigenvalues -- 1.12691 1.15722 1.20930 1.23140 1.27069 Alpha virt. eigenvalues -- 1.32280 1.34569 1.36049 1.40366 1.42185 Alpha virt. eigenvalues -- 1.43410 1.45103 1.46819 1.48415 1.52719 Alpha virt. eigenvalues -- 1.64662 1.70604 1.72098 1.72811 1.75031 Alpha virt. eigenvalues -- 1.76090 1.78531 1.83017 1.84063 1.85187 Alpha virt. eigenvalues -- 1.88492 1.90015 1.92331 1.93333 1.96248 Alpha virt. eigenvalues -- 1.97720 2.01568 2.04078 2.08827 2.11785 Alpha virt. eigenvalues -- 2.13820 2.22574 2.26433 2.28156 2.29395 Alpha virt. eigenvalues -- 2.30565 2.38131 2.42314 2.44241 2.48118 Alpha virt. eigenvalues -- 2.54340 2.56381 2.60482 2.62825 2.64885 Alpha virt. eigenvalues -- 2.67164 2.71383 2.72791 2.77812 2.82385 Alpha virt. eigenvalues -- 2.87806 2.92887 2.99747 3.07877 3.19083 Alpha virt. eigenvalues -- 3.40483 3.81722 3.97651 4.06394 4.08190 Alpha virt. eigenvalues -- 4.14775 4.23181 4.28420 4.40010 4.50730 Alpha virt. eigenvalues -- 4.74809 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.572599 2 O -0.611553 3 O -0.424714 4 C 0.558593 5 C 0.328974 6 C -0.005164 7 C -0.192097 8 C -0.198204 9 C -0.125342 10 C -0.133407 11 H 0.406197 12 H 0.412602 13 H 0.129005 14 H 0.146081 15 H 0.143037 16 H 0.138591 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.166402 2 O -0.198951 3 O -0.424714 4 C 0.558593 5 C 0.328974 6 C -0.005164 7 C -0.063092 8 C -0.052123 9 C 0.017696 10 C 0.005184 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1358.0646 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2318 Y= -0.7780 Z= 1.7460 Tot= 5.5701 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H6O3\MILO\23-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Salicylate_4063\\0,1\O,2.2295645945,-1 .4111439612,0.6184886269\O,-1.7684940772,-1.2500262768,0.0558062969\O, 0.7344546148,-2.3366261398,-0.7527663206\C,1.061888786,-1.3818703358,- 0.0961206386\C,-1.1044622553,-0.0668299351,0.013622165\C,0.3059842043, -0.0879232526,-0.0153827114\C,-1.7787006952,1.1604842599,0.0357304461\ C,0.9963512531,1.1336288252,-0.0317054516\C,-1.0703480261,2.3596117082 ,0.0131520926\C,0.324673163,2.3538106692,-0.0238109263\H,2.2633445111, -0.6437179181,1.2126163849\H,-2.7221521811,-1.0758166951,0.0919461945\ H,-2.8664309066,1.1688260396,0.0709360336\H,2.0818004797,1.1226202264, -0.0910223331\H,-1.6141891526,3.2998970074,0.0234510717\H,0.8811076131 ,3.2850907283,-0.0530660325\\Version=IA64L-G03RevC.02\State=1-A\HF=-49 6.0208284\RMSD=8.165e-09\RMSF=1.991e-04\Dipole=-0.8702006,1.874859,0.7 280685\PG=C01 [X(C7H6O3)]\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 4 minutes 58.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 15:39:32 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-28366.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29427. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------- Salicylate_4063 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,2.2295645945,-1.4111439612,0.6184886269 O,0,-1.7684940772,-1.2500262768,0.0558062969 O,0,0.7344546148,-2.3366261398,-0.7527663206 C,0,1.061888786,-1.3818703358,-0.0961206386 C,0,-1.1044622553,-0.0668299351,0.013622165 C,0,0.3059842043,-0.0879232526,-0.0153827114 C,0,-1.7787006952,1.1604842599,0.0357304461 C,0,0.9963512531,1.1336288252,-0.0317054516 C,0,-1.0703480261,2.3596117082,0.0131520926 C,0,0.324673163,2.3538106692,-0.0238109263 H,0,2.2633445111,-0.6437179181,1.2126163849 H,0,-2.7221521811,-1.0758166951,0.0919461945 H,0,-2.8664309066,1.1688260396,0.0709360336 H,0,2.0818004797,1.1226202264,-0.0910223331 H,0,-1.6141891526,3.2998970074,0.0234510717 H,0,0.8811076131,3.2850907283,-0.0530660325 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.040674 0.000000 3 O 2.229846 2.845917 0.000000 4 C 1.369303 2.837522 1.204141 0.000000 5 C 3.645378 1.357450 3.020090 2.536622 0.000000 6 C 2.419270 2.378868 2.404992 1.500736 1.410902 7 C 4.797819 2.410616 4.378066 3.814433 1.400495 8 C 2.901626 3.651553 3.554038 2.517177 2.420036 9 C 5.047222 3.676780 5.089066 4.307791 2.426681 10 C 4.268026 4.168372 4.764399 3.808415 2.811286 11 H 0.971119 4.238106 3.011008 1.923839 3.621120 12 H 4.990911 0.970113 3.775091 3.801053 1.908169 13 H 5.738051 2.656415 5.092451 4.686753 2.152827 14 H 2.635375 4.525017 3.770893 2.704204 3.402648 15 H 6.109208 4.552654 6.155407 5.393944 3.405109 16 H 4.931931 5.253525 5.666991 4.670660 3.896448 6 7 8 9 10 6 C 0.000000 7 C 2.430441 0.000000 8 C 1.403233 2.776001 0.000000 9 C 2.808119 1.392903 2.403392 0.000000 10 C 2.441820 2.419040 1.392859 1.395523 0.000000 11 H 2.376583 4.580211 2.512483 4.644589 3.777880 12 H 3.187015 2.427819 4.327148 3.812720 4.588996 13 H 3.413369 1.088332 3.864306 2.155742 3.405336 14 H 2.150502 3.862767 1.087125 3.387778 2.146589 15 H 3.894342 2.145764 3.392739 1.086281 2.157893 16 H 3.421902 3.405351 2.154652 2.160804 1.085245 11 12 13 14 15 11 H 0.000000 12 H 5.128137 0.000000 13 H 5.559078 2.249373 0.000000 14 H 2.202812 5.286262 4.951097 0.000000 15 H 5.656985 4.514327 2.472211 4.291151 0.000000 16 H 4.352938 5.658801 4.305578 2.473739 2.496514 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.368885 -1.198994 0.543701 2 8 0 -0.129345 2.149907 0.233279 3 8 0 -2.379394 0.665460 -0.679374 4 6 0 -1.734853 -0.166653 -0.094473 5 6 0 0.525585 0.969762 0.088377 6 6 0 -0.236155 -0.211858 -0.030663 7 6 0 1.924085 0.895119 0.091849 8 6 0 0.437714 -1.436558 -0.153437 9 6 0 2.569362 -0.332540 -0.037187 10 6 0 1.828676 -1.508467 -0.163935 11 1 0 -1.729272 -1.678879 1.094770 12 1 0 0.521755 2.863555 0.322139 13 1 0 2.504916 1.809491 0.196847 14 1 0 -0.144398 -2.345629 -0.282183 15 1 0 3.655123 -0.366066 -0.039378 16 1 0 2.326389 -2.466292 -0.276236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2894044 1.1742589 0.8147140 120 basis functions, 186 primitive gaussians, 120 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7412531424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -492.773947009 A.U. after 13 cycles Convg = 0.4061D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 120 NOA= 36 NOB= 36 NVA= 84 NVB= 84 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 151.1726 Anisotropy = 153.7705 XX= 130.6201 YX= 83.3358 ZX= -76.7199 XY= 125.7015 YY= 162.4733 ZY= 52.1859 XZ= -75.2107 YZ= 55.5447 ZZ= 160.4244 Eigenvalues: -9.7766 209.6081 253.6863 2 O Isotropic = 220.8817 Anisotropy = 60.3913 XX= 189.8796 YX= -38.1050 ZX= -7.5013 XY= -40.3977 YY= 213.0092 ZY= -2.2331 XZ= -9.0186 YZ= -13.6108 ZZ= 259.7562 Eigenvalues: 159.2408 242.2617 261.1426 3 O Isotropic = -92.1054 Anisotropy = 649.2139 XX= -217.2618 YX= 40.6441 ZX= -46.5868 XY= 38.3250 YY= -154.4770 ZY= 336.3590 XZ= -38.1962 YZ= 360.1114 ZZ= 95.4225 Eigenvalues: -415.7082 -201.3119 340.7038 4 C Isotropic = 60.8886 Anisotropy = 75.7410 XX= 15.4718 YX= -48.6647 ZX= 28.3334 XY= -61.4476 YY= 76.5269 ZY= 21.1979 XZ= 33.0268 YZ= 25.9323 ZZ= 90.6670 Eigenvalues: -29.2624 100.5456 111.3826 5 C Isotropic = 65.9176 Anisotropy = 128.1398 XX= 43.4752 YX= 20.2583 ZX= 1.2862 XY= 6.2364 YY= 4.5097 ZY= -18.6653 XZ= -6.1100 YZ= -10.4785 ZZ= 149.7678 Eigenvalues: -0.7353 47.1438 151.3441 6 C Isotropic = 96.3501 Anisotropy = 114.8845 XX= 42.4000 YX= -6.2568 ZX= -1.9214 XY= 5.6049 YY= 77.7371 ZY= -13.5681 XZ= -1.9616 YZ= -25.4593 ZZ= 168.9131 Eigenvalues: 42.3582 73.7523 172.9398 7 C Isotropic = 102.1565 Anisotropy = 113.5545 XX= 79.5595 YX= -29.3205 ZX= -3.6581 XY= -32.9659 YY= 50.5243 ZY= -14.0875 XZ= -4.7011 YZ= -13.2397 ZZ= 176.3856 Eigenvalues: 29.3896 99.2203 177.8595 8 C Isotropic = 91.4725 Anisotropy = 147.9557 XX= 57.9447 YX= -34.8358 ZX= -4.5547 XY= -26.4847 YY= 28.8253 ZY= -19.6525 XZ= -4.9190 YZ= -20.1439 ZZ= 187.6475 Eigenvalues: 7.3592 76.9487 190.1096 9 C Isotropic = 87.9511 Anisotropy = 160.7635 XX= -1.9972 YX= 3.2960 ZX= -0.0998 XY= 3.8332 YY= 72.1085 ZY= -13.0249 XZ= 1.6098 YZ= -13.0712 ZZ= 193.7422 Eigenvalues: -2.1781 70.9047 195.1268 10 C Isotropic = 99.5472 Anisotropy = 148.6092 XX= 70.0594 YX= 30.8894 ZX= 3.6792 XY= 29.7960 YY= 32.2114 ZY= -18.7685 XZ= 3.9937 YZ= -19.9171 ZZ= 196.3710 Eigenvalues: 13.4429 86.5788 198.6201 11 H Isotropic = 26.0565 Anisotropy = 6.6330 XX= 26.5433 YX= -1.9846 ZX= 0.3791 XY= 1.8975 YY= 26.7624 ZY= -2.8849 XZ= -2.9950 YZ= -5.9183 ZZ= 24.8638 Eigenvalues: 21.1069 26.5842 30.4785 12 H Isotropic = 27.9188 Anisotropy = 13.5563 XX= 27.7685 YX= 3.8088 ZX= 0.5935 XY= 4.4282 YY= 34.9032 ZY= 1.5053 XZ= 0.4354 YZ= 1.6562 ZZ= 21.0849 Eigenvalues: 20.9059 25.8942 36.9564 13 H Isotropic = 25.6023 Anisotropy = 3.5609 XX= 27.9758 YX= -0.0190 ZX= 0.0228 XY= -0.0036 YY= 26.5022 ZY= 0.3272 XZ= 0.0647 YZ= 0.4113 ZZ= 22.3289 Eigenvalues: 22.2961 26.5346 27.9762 14 H Isotropic = 24.6683 Anisotropy = 5.1349 XX= 26.9139 YX= -1.5603 ZX= -0.7948 XY= -1.3605 YY= 25.7922 ZY= 0.5593 XZ= -0.9022 YZ= 0.8114 ZZ= 21.2988 Eigenvalues: 21.1228 24.7905 28.0916 15 H Isotropic = 24.6940 Anisotropy = 2.7180 XX= 26.1686 YX= -0.4295 ZX= -0.0913 XY= -0.0709 YY= 26.2683 ZY= 0.4566 XZ= 0.0137 YZ= 0.4931 ZZ= 21.6453 Eigenvalues: 21.5970 25.9791 26.5061 16 H Isotropic = 25.0337 Anisotropy = 2.9982 XX= 26.6199 YX= -0.3657 ZX= -0.1675 XY= -0.4809 YY= 26.5216 ZY= 0.4749 XZ= -0.1214 YZ= 0.4688 ZZ= 21.9596 Eigenvalues: 21.9091 26.1595 27.0325 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16602 -19.15147 -19.09763 -10.30590 -10.27181 Alpha occ. eigenvalues -- -10.21292 -10.21163 -10.20921 -10.20468 -10.19802 Alpha occ. eigenvalues -- -1.13034 -1.11559 -1.05089 -0.90839 -0.81019 Alpha occ. eigenvalues -- -0.78801 -0.67886 -0.66816 -0.61843 -0.59167 Alpha occ. eigenvalues -- -0.56458 -0.51745 -0.49948 -0.47290 -0.46280 Alpha occ. eigenvalues -- -0.43992 -0.43128 -0.41816 -0.39586 -0.38379 Alpha occ. eigenvalues -- -0.37145 -0.36591 -0.31025 -0.28878 -0.26868 Alpha occ. eigenvalues -- -0.25009 Alpha virt. eigenvalues -- -0.03567 -0.00379 0.05398 0.09245 0.10082 Alpha virt. eigenvalues -- 0.12348 0.15760 0.16805 0.18725 0.21445 Alpha virt. eigenvalues -- 0.24099 0.25414 0.30151 0.32785 0.35248 Alpha virt. eigenvalues -- 0.36264 0.42483 0.45729 0.57975 0.59832 Alpha virt. eigenvalues -- 0.67530 0.69036 0.69759 0.72404 0.74625 Alpha virt. eigenvalues -- 0.75425 0.78219 0.79124 0.81111 0.81807 Alpha virt. eigenvalues -- 0.84040 0.84784 0.87519 0.89694 0.94151 Alpha virt. eigenvalues -- 0.96492 0.97886 1.01649 1.02293 1.03954 Alpha virt. eigenvalues -- 1.09863 1.13912 1.17717 1.23994 1.34353 Alpha virt. eigenvalues -- 1.35839 1.42593 1.44576 1.45712 1.48430 Alpha virt. eigenvalues -- 1.49589 1.51581 1.56170 1.60637 1.63527 Alpha virt. eigenvalues -- 1.67461 1.68691 1.71235 1.77712 1.84993 Alpha virt. eigenvalues -- 1.88816 1.91474 2.01850 2.04354 2.06657 Alpha virt. eigenvalues -- 2.09460 2.10933 2.21649 2.25672 2.29830 Alpha virt. eigenvalues -- 2.34992 2.39174 2.43989 2.52689 2.59896 Alpha virt. eigenvalues -- 2.65257 2.74005 2.77998 2.79817 2.83639 Alpha virt. eigenvalues -- 2.87360 3.14496 3.39638 3.47416 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.463398 2 O -0.489789 3 O -0.458646 4 C 0.703622 5 C 0.318584 6 C -0.201939 7 C -0.158842 8 C -0.131703 9 C -0.137667 10 C -0.150024 11 H 0.276481 12 H 0.274412 13 H 0.146628 14 H 0.154148 15 H 0.162137 16 H 0.155996 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.186918 2 O -0.215376 3 O -0.458646 4 C 0.703622 5 C 0.318584 6 C -0.201939 7 C -0.012214 8 C 0.022445 9 C 0.024470 10 C 0.005972 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1358.6425 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3512 Y= -0.6840 Z= 1.7968 Tot= 5.6861 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H6O3\MILO\23-Dec-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Salicylate_4063\\0,1\O, 0,2.2295645945,-1.4111439612,0.6184886269\O,0,-1.7684940772,-1.2500262 768,0.0558062969\O,0,0.7344546148,-2.3366261398,-0.7527663206\C,0,1.06 1888786,-1.3818703358,-0.0961206386\C,0,-1.1044622553,-0.0668299351,0. 013622165\C,0,0.3059842043,-0.0879232526,-0.0153827114\C,0,-1.77870069 52,1.1604842599,0.0357304461\C,0,0.9963512531,1.1336288252,-0.03170545 16\C,0,-1.0703480261,2.3596117082,0.0131520926\C,0,0.324673163,2.35381 06692,-0.0238109263\H,0,2.2633445111,-0.6437179181,1.2126163849\H,0,-2 .7221521811,-1.0758166951,0.0919461945\H,0,-2.8664309066,1.1688260396, 0.0709360336\H,0,2.0818004797,1.1226202264,-0.0910223331\H,0,-1.614189 1526,3.2998970074,0.0234510717\H,0,0.8811076131,3.2850907283,-0.053066 0325\\Version=IA64L-G03RevC.02\State=1-A\HF=-492.773947\RMSD=4.061e-09 \Dipole=-0.9275684,1.8943383,0.7453982\PG=C01 [X(C7H6O3)]\\@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 28.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 15:40:01 2006.