Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16001.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16002. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- coumarin_8144 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.3248 0.6947 0. C 1.5988 1.9008 0. C 1.6483 -0.5388 0. C 0.1902 1.8825 0. C -0.519 -1.7462 0. C -1.867 -1.6985 0. C 0.2379 -0.5698 0. C -0.4978 0.6518 0. C -2.4802 -0.473 0. O -3.6989 -0.3789 0. O -1.7892 0.5848 0. H 3.3477 0.7106 0. H 2.1003 2.7921 0. H 2.191 -1.4061 0. H -0.3258 2.766 0. H -0.0654 -2.6309 0. H -2.3956 -2.5411 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 estimate D2E/DX2 ! ! R2 R(1,3) 1.4068 estimate D2E/DX2 ! ! R3 R(1,12) 1.023 estimate D2E/DX2 ! ! R4 R(2,4) 1.4087 estimate D2E/DX2 ! ! R5 R(2,13) 1.0227 estimate D2E/DX2 ! ! R6 R(3,7) 1.4107 estimate D2E/DX2 ! ! R7 R(3,14) 1.0231 estimate D2E/DX2 ! ! R8 R(4,8) 1.41 estimate D2E/DX2 ! ! R9 R(4,15) 1.0231 estimate D2E/DX2 ! ! R10 R(5,6) 1.3488 estimate D2E/DX2 ! ! R11 R(5,7) 1.3989 estimate D2E/DX2 ! ! R12 R(5,16) 0.9942 estimate D2E/DX2 ! ! R13 R(6,9) 1.3704 estimate D2E/DX2 ! ! R14 R(6,17) 0.9947 estimate D2E/DX2 ! ! R15 R(7,8) 1.426 estimate D2E/DX2 ! ! R16 R(8,11) 1.2931 estimate D2E/DX2 ! ! R17 R(9,10) 1.2223 estimate D2E/DX2 ! ! R18 R(9,11) 1.2635 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2125 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.1549 estimate D2E/DX2 ! ! A3 A(3,1,12) 119.6326 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.3011 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.5898 estimate D2E/DX2 ! ! A6 A(4,2,13) 120.1091 estimate D2E/DX2 ! ! A7 A(1,3,7) 120.0012 estimate D2E/DX2 ! ! A8 A(1,3,14) 119.2222 estimate D2E/DX2 ! ! A9 A(7,3,14) 120.7765 estimate D2E/DX2 ! ! A10 A(2,4,8) 119.9509 estimate D2E/DX2 ! ! A11 A(2,4,15) 119.5423 estimate D2E/DX2 ! ! A12 A(8,4,15) 120.5068 estimate D2E/DX2 ! ! A13 A(6,5,7) 120.7308 estimate D2E/DX2 ! ! A14 A(6,5,16) 119.1716 estimate D2E/DX2 ! ! A15 A(7,5,16) 120.0977 estimate D2E/DX2 ! ! A16 A(5,6,9) 118.6085 estimate D2E/DX2 ! ! A17 A(5,6,17) 120.0752 estimate D2E/DX2 ! ! A18 A(9,6,17) 121.3163 estimate D2E/DX2 ! ! A19 A(3,7,5) 124.0165 estimate D2E/DX2 ! ! A20 A(3,7,8) 119.799 estimate D2E/DX2 ! ! A21 A(5,7,8) 116.1845 estimate D2E/DX2 ! ! A22 A(4,8,7) 119.7353 estimate D2E/DX2 ! ! A23 A(4,8,11) 122.1765 estimate D2E/DX2 ! ! A24 A(7,8,11) 118.0882 estimate D2E/DX2 ! ! A25 A(6,9,10) 120.9971 estimate D2E/DX2 ! ! A26 A(6,9,11) 120.2638 estimate D2E/DX2 ! ! A27 A(10,9,11) 118.739 estimate D2E/DX2 ! ! A28 A(8,11,9) 126.1242 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,3,14) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,3,7) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,3,14) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,4,8) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,4,15) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,4,8) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,4,15) 0.0 estimate D2E/DX2 ! ! D13 D(1,3,7,5) 180.0 estimate D2E/DX2 ! ! D14 D(1,3,7,8) 0.0 estimate D2E/DX2 ! ! D15 D(14,3,7,5) 0.0 estimate D2E/DX2 ! ! D16 D(14,3,7,8) 180.0 estimate D2E/DX2 ! ! D17 D(2,4,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(2,4,8,11) 180.0 estimate D2E/DX2 ! ! D19 D(15,4,8,7) 180.0 estimate D2E/DX2 ! ! D20 D(15,4,8,11) 0.0 estimate D2E/DX2 ! ! D21 D(7,5,6,9) 0.0 estimate D2E/DX2 ! ! D22 D(7,5,6,17) 180.0 estimate D2E/DX2 ! ! D23 D(16,5,6,9) 180.0 estimate D2E/DX2 ! ! D24 D(16,5,6,17) 0.0 estimate D2E/DX2 ! ! D25 D(6,5,7,3) 180.0 estimate D2E/DX2 ! ! D26 D(6,5,7,8) 0.0 estimate D2E/DX2 ! ! D27 D(16,5,7,3) 0.0 estimate D2E/DX2 ! ! D28 D(16,5,7,8) 180.0 estimate D2E/DX2 ! ! D29 D(5,6,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(5,6,9,11) 0.0 estimate D2E/DX2 ! ! D31 D(17,6,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(17,6,9,11) 180.0 estimate D2E/DX2 ! ! D33 D(3,7,8,4) 0.0 estimate D2E/DX2 ! ! D34 D(3,7,8,11) 180.0 estimate D2E/DX2 ! ! D35 D(5,7,8,4) 180.0 estimate D2E/DX2 ! ! D36 D(5,7,8,11) 0.0 estimate D2E/DX2 ! ! D37 D(4,8,11,9) 180.0 estimate D2E/DX2 ! ! D38 D(7,8,11,9) 0.0 estimate D2E/DX2 ! ! D39 D(6,9,11,8) 0.0 estimate D2E/DX2 ! ! D40 D(10,9,11,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 96 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407748 0.000000 3 C 1.406831 2.440102 0.000000 4 C 2.442823 1.408719 2.826438 0.000000 5 C 3.747691 4.217308 2.480928 3.697354 0.000000 6 C 4.826862 4.996672 3.701653 4.129847 1.348844 7 C 2.440105 2.820623 1.410741 2.452764 1.398862 8 C 2.822926 2.440437 2.454236 1.409953 2.398094 9 C 4.944851 4.719446 4.129024 3.560817 2.338235 10 O 6.118626 5.767379 5.349590 4.498781 3.461398 11 O 4.115468 3.634611 3.616474 2.366865 2.654613 12 H 1.023024 2.115473 2.109256 3.367960 4.581183 13 H 2.109381 1.022701 3.361428 2.115621 5.239933 14 H 2.105057 3.359507 1.023099 3.849427 2.731258 15 H 3.363921 2.110132 3.849516 1.023146 4.516334 16 H 4.095445 4.827615 2.704376 4.520632 0.994207 17 H 5.722987 5.973751 4.512464 5.123924 2.038012 6 7 8 9 10 6 C 0.000000 7 C 2.388424 0.000000 8 C 2.720040 1.426030 0.000000 9 C 1.370352 2.719823 2.279273 0.000000 10 O 2.257698 3.941426 3.362943 1.222327 0.000000 11 O 2.284625 2.332860 1.293137 1.263496 2.139082 12 H 5.744289 3.363076 3.845950 5.946875 7.130328 13 H 5.992075 3.843294 3.366156 5.625110 6.609536 14 H 4.068521 2.124617 3.385941 4.763485 5.978801 15 H 4.723035 3.383093 2.121185 3.890059 4.611746 16 H 2.028579 2.083296 3.311056 3.238486 4.274790 17 H 0.994682 3.289581 3.714331 2.069830 2.524619 11 12 13 14 15 11 O 0.000000 12 H 5.138440 0.000000 13 H 4.472179 2.426654 0.000000 14 H 4.450357 2.412131 4.199180 0.000000 15 H 2.626628 4.209426 2.426240 4.872443 0.000000 16 H 3.648591 4.776492 5.839451 2.567387 5.403178 17 H 3.184175 6.599928 6.975395 4.724947 5.696436 16 17 16 H 0.000000 17 H 2.331930 0.000000 Framework group CS[SG(C9H6O2)] Deg. of freedom 31 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820745 0.516001 0.000000 2 6 0 -2.161539 1.759867 0.000000 3 6 0 -2.078041 -0.678807 0.000000 4 6 0 -0.754034 1.818343 0.000000 5 6 0 0.151826 -1.766325 -0.000000 6 6 0 1.495225 -1.645249 -0.000000 7 6 0 -0.668047 -0.632913 0.000000 8 6 0 0.000000 0.626958 0.000000 9 6 0 2.040741 -0.388158 -0.000000 10 8 0 3.252504 -0.227796 -0.000000 11 8 0 1.293132 0.630421 -0.000000 12 1 0 -3.842991 0.476144 0.000000 13 1 0 -2.710857 2.622518 0.000000 14 1 0 -2.572679 -1.574388 0.000000 15 1 0 -0.286939 2.728645 0.000000 16 1 0 -0.252896 -2.674426 0.000000 17 1 0 2.068950 -2.457796 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9604699 0.9099975 0.6960452 177 basis functions, 332 primitive gaussians, 177 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2859161319 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.970384446 A.U. after 16 cycles Convg = 0.4072D-08 -V/T = 2.0066 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22971 -19.09906 -10.29805 -10.27955 -10.21744 Alpha occ. eigenvalues -- -10.21302 -10.21080 -10.21065 -10.20685 -10.20283 Alpha occ. eigenvalues -- -10.19118 -1.18297 -1.00921 -0.88100 -0.84221 Alpha occ. eigenvalues -- -0.78714 -0.76640 -0.69454 -0.66986 -0.64555 Alpha occ. eigenvalues -- -0.58505 -0.55505 -0.51246 -0.50750 -0.49469 Alpha occ. eigenvalues -- -0.47585 -0.46360 -0.43944 -0.42350 -0.39496 Alpha occ. eigenvalues -- -0.38734 -0.38098 -0.35642 -0.34558 -0.31490 Alpha occ. eigenvalues -- -0.25864 -0.25012 -0.23209 Alpha virt. eigenvalues -- -0.06896 -0.01929 0.00736 0.09596 0.10210 Alpha virt. eigenvalues -- 0.11816 0.15087 0.16526 0.17630 0.17776 Alpha virt. eigenvalues -- 0.19257 0.20970 0.23929 0.27141 0.28286 Alpha virt. eigenvalues -- 0.29922 0.31262 0.33344 0.35170 0.41893 Alpha virt. eigenvalues -- 0.46055 0.47735 0.47910 0.49694 0.52382 Alpha virt. eigenvalues -- 0.53334 0.54436 0.55744 0.56228 0.57764 Alpha virt. eigenvalues -- 0.59161 0.59808 0.59896 0.60542 0.60632 Alpha virt. eigenvalues -- 0.62197 0.64749 0.65751 0.67115 0.68390 Alpha virt. eigenvalues -- 0.70550 0.77563 0.78236 0.83749 0.84754 Alpha virt. eigenvalues -- 0.86993 0.87392 0.89139 0.90565 0.90613 Alpha virt. eigenvalues -- 0.93387 0.94518 0.95160 0.98805 1.00170 Alpha virt. eigenvalues -- 1.01497 1.01879 1.04729 1.07541 1.09926 Alpha virt. eigenvalues -- 1.12684 1.14316 1.18199 1.20503 1.22240 Alpha virt. eigenvalues -- 1.22831 1.29495 1.36354 1.37780 1.38194 Alpha virt. eigenvalues -- 1.41026 1.41315 1.45134 1.45195 1.45837 Alpha virt. eigenvalues -- 1.47477 1.51493 1.58857 1.60324 1.66109 Alpha virt. eigenvalues -- 1.69266 1.77737 1.81880 1.81990 1.83125 Alpha virt. eigenvalues -- 1.85384 1.88197 1.89063 1.90777 1.96059 Alpha virt. eigenvalues -- 1.96340 1.98096 1.99694 2.01771 2.06097 Alpha virt. eigenvalues -- 2.07301 2.07483 2.09816 2.13841 2.17091 Alpha virt. eigenvalues -- 2.19197 2.21924 2.22286 2.25993 2.30928 Alpha virt. eigenvalues -- 2.36394 2.37746 2.37951 2.44882 2.53315 Alpha virt. eigenvalues -- 2.58878 2.58988 2.60316 2.66567 2.69897 Alpha virt. eigenvalues -- 2.70321 2.73119 2.74406 2.77543 2.81154 Alpha virt. eigenvalues -- 2.85507 2.88269 2.99329 3.01457 3.09891 Alpha virt. eigenvalues -- 3.30550 3.44076 3.60809 4.04418 4.06557 Alpha virt. eigenvalues -- 4.09239 4.11746 4.17136 4.31054 4.34034 Alpha virt. eigenvalues -- 4.44069 4.57202 4.71051 4.85143 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.128415 2 C -0.116909 3 C -0.185816 4 C -0.165621 5 C -0.105350 6 C -0.197510 7 C 0.092492 8 C 0.299764 9 C 0.553769 10 O -0.512433 11 O -0.389429 12 H 0.135686 13 H 0.142908 14 H 0.138427 15 H 0.148896 16 H 0.137839 17 H 0.151701 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007271 2 C 0.025999 3 C -0.047389 4 C -0.016724 5 C 0.032490 6 C -0.045809 7 C 0.092492 8 C 0.299764 9 C 0.553769 10 O -0.512433 11 O -0.389429 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1547.9587 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2296 Y= -0.8648 Z= 0.0000 Tot= 5.3006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.111777320 RMS 0.024556007 Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01933 0.01964 0.01965 0.01971 0.01980 Eigenvalues --- 0.01984 0.01993 0.02051 0.02114 0.02407 Eigenvalues --- 0.02560 0.02620 0.02818 0.03137 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22385 0.22718 0.24367 0.24653 Eigenvalues --- 0.25000 0.25000 0.37470 0.40362 0.42627 Eigenvalues --- 0.43840 0.43847 0.43859 0.43910 0.44022 Eigenvalues --- 0.44169 0.44297 0.44397 0.48636 0.48722 Eigenvalues --- 0.49191 0.53389 0.66750 0.75758 0.94359 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=4.511D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.337D-01. Angle between NR and scaled steps= 6.29 degrees. Angle between quadratic step and forces= 9.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03830142 RMS(Int)= 0.00035768 Iteration 2 RMS(Cart)= 0.00052340 RMS(Int)= 0.00015119 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66026 -0.00573 0.00000 -0.00796 -0.00791 2.65234 R2 2.65853 -0.01410 0.00000 -0.02075 -0.02074 2.63778 R3 1.93323 0.05191 0.00000 0.07721 0.07721 2.01045 R4 2.66209 -0.01378 0.00000 -0.01991 -0.01987 2.64222 R5 1.93263 0.05204 0.00000 0.07735 0.07735 2.00997 R6 2.66591 -0.00447 0.00000 -0.00714 -0.00717 2.65874 R7 1.93338 0.05223 0.00000 0.07770 0.07770 2.01108 R8 2.66442 -0.01406 0.00000 -0.02089 -0.02090 2.64353 R9 1.93347 0.05173 0.00000 0.07697 0.07697 2.01044 R10 2.54895 0.02122 0.00000 0.02453 0.02449 2.57343 R11 2.64347 0.04105 0.00000 0.05262 0.05230 2.69577 R12 1.87878 0.08444 0.00000 0.11712 0.11712 1.99590 R13 2.58959 0.07428 0.00000 0.10379 0.10407 2.69366 R14 1.87968 0.07941 0.00000 0.11028 0.11028 1.98995 R15 2.69481 -0.00020 0.00000 -0.00472 -0.00503 2.68978 R16 2.44367 0.06431 0.00000 0.07199 0.07205 2.51573 R17 2.30986 0.01589 0.00000 0.01350 0.01350 2.32336 R18 2.38766 0.11178 0.00000 0.11435 0.11466 2.50232 A1 2.09810 -0.00075 0.00000 -0.00256 -0.00258 2.09553 A2 2.09710 0.00014 0.00000 0.00068 0.00069 2.09779 A3 2.08798 0.00061 0.00000 0.00187 0.00188 2.08987 A4 2.09965 0.00314 0.00000 0.00672 0.00673 2.10638 A5 2.08724 0.00041 0.00000 0.00167 0.00166 2.08890 A6 2.09630 -0.00355 0.00000 -0.00839 -0.00839 2.08791 A7 2.09442 0.00254 0.00000 0.00318 0.00308 2.09749 A8 2.08082 0.00173 0.00000 0.00603 0.00608 2.08690 A9 2.10795 -0.00427 0.00000 -0.00921 -0.00916 2.09879 A10 2.09354 -0.00283 0.00000 -0.00723 -0.00728 2.08625 A11 2.08641 0.00453 0.00000 0.01152 0.01155 2.09796 A12 2.10324 -0.00170 0.00000 -0.00429 -0.00427 2.09897 A13 2.10715 0.00842 0.00000 0.00251 0.00210 2.10925 A14 2.07994 -0.00129 0.00000 0.00617 0.00637 2.08631 A15 2.09610 -0.00713 0.00000 -0.00867 -0.00847 2.08763 A16 2.07011 0.00889 0.00000 0.01950 0.01969 2.08979 A17 2.09571 0.00231 0.00000 0.00740 0.00731 2.10302 A18 2.11737 -0.01120 0.00000 -0.02691 -0.02700 2.09037 A19 2.16450 -0.00536 0.00000 -0.00107 -0.00066 2.16383 A20 2.09089 -0.00745 0.00000 -0.00995 -0.00978 2.08111 A21 2.02780 0.01281 0.00000 0.01102 0.01044 2.03825 A22 2.08977 0.00534 0.00000 0.00984 0.00984 2.09962 A23 2.13238 -0.01635 0.00000 -0.03145 -0.03125 2.10113 A24 2.06103 0.01101 0.00000 0.02161 0.02141 2.08244 A25 2.11180 0.01979 0.00000 0.03428 0.03400 2.14580 A26 2.09900 -0.02672 0.00000 -0.04199 -0.04144 2.05756 A27 2.07239 0.00694 0.00000 0.00771 0.00744 2.07983 A28 2.20128 -0.01441 0.00000 -0.01265 -0.01220 2.18908 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.111777 0.002500 NO RMS Force 0.024556 0.001667 NO Maximum Displacement 0.136693 0.010000 NO RMS Displacement 0.038188 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403560 0.000000 3 C 1.395854 2.425158 0.000000 4 C 2.434749 1.398204 2.816419 0.000000 5 C 3.762245 4.230745 2.501587 3.720294 0.000000 6 C 4.853513 5.022522 3.732443 4.166743 1.361803 7 C 2.429469 2.806252 1.406945 2.447856 1.426540 8 C 2.804076 2.416645 2.441680 1.398894 2.427121 9 C 5.013346 4.775717 4.205701 3.619478 2.410809 10 O 6.192575 5.829976 5.432764 4.567162 3.545859 11 O 4.135283 3.635761 3.651795 2.369208 2.720321 12 H 1.063883 2.145654 2.133922 3.396586 4.629300 13 H 2.140078 1.063632 3.385355 2.134648 5.294267 14 H 2.132402 3.386355 1.064218 3.880594 2.753023 15 H 3.397477 2.140910 3.880281 1.063878 4.568047 16 H 4.130478 4.874972 2.746014 4.589454 1.056185 17 H 5.805204 6.057561 4.597876 5.219150 2.102092 6 7 8 9 10 6 C 0.000000 7 C 2.425274 0.000000 8 C 2.768132 1.423368 0.000000 9 C 1.425424 2.800400 2.359938 0.000000 10 O 2.334440 4.028744 3.452776 1.229471 0.000000 11 O 2.356075 2.377762 1.331264 1.324173 2.202682 12 H 5.807489 3.391326 3.867950 6.056656 7.245660 13 H 6.057250 3.869869 3.379014 5.712086 6.699406 14 H 4.104514 2.149590 3.410589 4.861237 6.084277 15 H 4.778650 3.413569 2.142144 3.942676 4.666879 16 H 2.094791 2.153961 3.390938 3.369962 4.418434 17 H 1.053038 3.383871 3.820816 2.152039 2.619550 11 12 13 14 15 11 O 0.000000 12 H 5.199166 0.000000 13 H 4.498091 2.465379 0.000000 14 H 4.520699 2.448807 4.260373 0.000000 15 H 2.618503 4.274766 2.459257 4.944435 0.000000 16 H 3.776482 4.829277 5.926230 2.572709 5.507635 17 H 3.307239 6.715438 7.098978 4.803060 5.808104 16 17 16 H 0.000000 17 H 2.416871 0.000000 Framework group CS[SG(C9H6O2)] Deg. of freedom 31 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803961 0.656837 -0.000000 2 6 0 -2.081077 1.859925 -0.000000 3 6 0 -2.128615 -0.564768 -0.000000 4 6 0 -0.682894 1.852278 -0.000000 5 6 0 0.049437 -1.795225 0.000000 6 6 0 1.410502 -1.750422 0.000000 7 6 0 -0.722001 -0.595266 -0.000000 8 6 0 0.000000 0.631392 -0.000000 9 6 0 2.076424 -0.490111 0.000000 10 8 0 3.301038 -0.380938 0.000000 11 8 0 1.330989 0.604311 0.000000 12 1 0 -3.867739 0.671788 -0.000000 13 1 0 -2.601843 2.787349 -0.000000 14 1 0 -2.684572 -1.472221 -0.000000 15 1 0 -0.142656 2.768781 -0.000000 16 1 0 -0.440725 -2.730783 -0.000000 17 1 0 1.974430 -2.639732 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8829031 0.8891957 0.6795859 177 basis functions, 332 primitive gaussians, 177 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 556.5863516867 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -497.014270987 A.U. after 13 cycles Convg = 0.7598D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.043938366 RMS 0.008679703 Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.91D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01933 0.01964 0.01965 0.01971 0.01980 Eigenvalues --- 0.01984 0.01993 0.02047 0.02107 0.02409 Eigenvalues --- 0.02560 0.02622 0.02812 0.03130 0.15938 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.22000 0.22353 0.22700 0.24381 0.24587 Eigenvalues --- 0.24837 0.25002 0.37279 0.40350 0.42516 Eigenvalues --- 0.43839 0.43854 0.43894 0.43996 0.44132 Eigenvalues --- 0.44195 0.44380 0.44765 0.48669 0.49025 Eigenvalues --- 0.49506 0.55132 0.63396 0.72843 0.97170 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.49581 -0.49581 Cosine: 0.988 > 0.970 Length: 1.013 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.01955570 RMS(Int)= 0.00033831 Iteration 2 RMS(Cart)= 0.00053241 RMS(Int)= 0.00015972 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015972 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65234 -0.00198 -0.00392 -0.00017 -0.00406 2.64828 R2 2.63778 -0.00514 -0.01029 -0.00240 -0.01269 2.62509 R3 2.01045 0.01606 0.03828 -0.00056 0.03773 2.04818 R4 2.64222 -0.00492 -0.00985 -0.00167 -0.01148 2.63074 R5 2.00997 0.01630 0.03835 0.00012 0.03847 2.04844 R6 2.65874 -0.00145 -0.00356 -0.00059 -0.00419 2.65455 R7 2.01108 0.01642 0.03853 0.00031 0.03884 2.04992 R8 2.64353 -0.00504 -0.01036 -0.00223 -0.01259 2.63094 R9 2.01044 0.01577 0.03816 -0.00136 0.03681 2.04725 R10 2.57343 -0.00191 0.01214 -0.02467 -0.01264 2.56080 R11 2.69577 0.01289 0.02593 -0.00148 0.02411 2.71988 R12 1.99590 0.02366 0.05807 -0.00822 0.04985 2.04575 R13 2.69366 0.02412 0.05160 0.00264 0.05447 2.74813 R14 1.98995 0.02244 0.05468 -0.00714 0.04753 2.03749 R15 2.68978 -0.00544 -0.00249 -0.01947 -0.02222 2.66755 R16 2.51573 0.02585 0.03572 0.01418 0.05002 2.56574 R17 2.32336 -0.01581 0.00669 -0.03283 -0.02614 2.29723 R18 2.50232 0.04394 0.05685 0.01895 0.07614 2.57846 A1 2.09553 -0.00091 -0.00128 -0.00342 -0.00475 2.09078 A2 2.09779 0.00005 0.00034 -0.00141 -0.00105 2.09675 A3 2.08987 0.00087 0.00093 0.00483 0.00579 2.09566 A4 2.10638 0.00072 0.00334 0.00000 0.00334 2.10972 A5 2.08890 0.00062 0.00082 0.00322 0.00405 2.09295 A6 2.08791 -0.00134 -0.00416 -0.00323 -0.00739 2.08052 A7 2.09749 0.00146 0.00152 0.00385 0.00526 2.10275 A8 2.08690 0.00159 0.00301 0.01080 0.01387 2.10077 A9 2.09879 -0.00305 -0.00454 -0.01465 -0.01913 2.07966 A10 2.08625 -0.00180 -0.00361 -0.00521 -0.00885 2.07741 A11 2.09796 0.00341 0.00573 0.01676 0.02250 2.12046 A12 2.09897 -0.00161 -0.00211 -0.01155 -0.01365 2.08532 A13 2.10925 0.00316 0.00104 -0.00509 -0.00456 2.10469 A14 2.08631 0.00047 0.00316 0.01302 0.01643 2.10274 A15 2.08763 -0.00363 -0.00420 -0.00793 -0.01187 2.07576 A16 2.08979 0.00607 0.00976 0.01633 0.02616 2.11595 A17 2.10302 0.00246 0.00362 0.02296 0.02655 2.12957 A18 2.09037 -0.00852 -0.01339 -0.03929 -0.05271 2.03766 A19 2.16383 -0.00110 -0.00033 0.00594 0.00600 2.16984 A20 2.08111 -0.00325 -0.00485 -0.00522 -0.00988 2.07122 A21 2.03825 0.00435 0.00518 -0.00071 0.00388 2.04213 A22 2.09962 0.00378 0.00488 0.01000 0.01488 2.11449 A23 2.10113 -0.00979 -0.01550 -0.02897 -0.04433 2.05680 A24 2.08244 0.00601 0.01062 0.01896 0.02946 2.11190 A25 2.14580 0.01076 0.01686 0.02607 0.04265 2.18846 A26 2.05756 -0.00937 -0.02055 -0.00379 -0.02378 2.03377 A27 2.07983 -0.00139 0.00369 -0.02228 -0.01887 2.06096 A28 2.18908 -0.01022 -0.00605 -0.02571 -0.03115 2.15793 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.043938 0.002500 NO RMS Force 0.008680 0.001667 NO Maximum Displacement 0.066288 0.010000 NO RMS Displacement 0.019616 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401410 0.000000 3 C 1.389137 2.414166 0.000000 4 C 2.429910 1.392129 2.806101 0.000000 5 C 3.771454 4.234993 2.514927 3.725335 0.000000 6 C 4.851670 5.015558 3.734348 4.162886 1.355116 7 C 2.425386 2.797961 1.404728 2.442182 1.439299 8 C 2.786920 2.399417 2.422542 1.392234 2.430908 9 C 5.046317 4.796824 4.244304 3.638936 2.448463 10 O 6.206052 5.829209 5.455859 4.566260 3.578600 11 O 4.144347 3.625739 3.673943 2.355340 2.767033 12 H 1.083849 2.159577 2.147868 3.409068 4.657610 13 H 2.157377 1.083989 3.395606 2.141426 5.318741 14 H 2.151728 3.401279 1.084771 3.890857 2.755358 15 H 3.419083 2.165044 3.889373 1.083356 4.574706 16 H 4.142810 4.889202 2.763269 4.610577 1.082566 17 H 5.840003 6.080878 4.639982 5.238920 2.132607 6 7 8 9 10 6 C 0.000000 7 C 2.427553 0.000000 8 C 2.771373 1.411608 0.000000 9 C 1.454247 2.841667 2.399535 0.000000 10 O 2.374917 4.055166 3.476031 1.215641 0.000000 11 O 2.397707 2.410489 1.357732 1.364464 2.213880 12 H 5.825864 3.407504 3.870745 6.110878 7.280475 13 H 6.068454 3.881951 3.379823 5.744777 6.706699 14 H 4.099869 2.152848 3.404796 4.902186 6.113305 15 H 4.768052 3.417554 2.143943 3.936940 4.634482 16 H 2.120481 2.179701 3.412245 3.435612 4.484487 17 H 1.078191 3.421608 3.848268 2.165355 2.643688 11 12 13 14 15 11 O 0.000000 12 H 5.228082 0.000000 13 H 4.493884 2.486172 0.000000 14 H 4.556346 2.480611 4.296960 0.000000 15 H 2.572477 4.313713 2.487093 4.974100 0.000000 16 H 3.849565 4.854012 5.960952 2.560508 5.536084 17 H 3.356369 6.771971 7.139645 4.837446 5.813583 16 17 16 H 0.000000 17 H 2.475876 0.000000 Framework group CS[SG(C9H6O2)] Deg. of freedom 31 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783888 0.748723 -0.000000 2 6 0 -2.015482 1.920688 -0.000000 3 6 0 -2.154183 -0.489491 0.000000 4 6 0 -0.624546 1.863042 -0.000000 5 6 0 -0.015132 -1.812109 0.000000 6 6 0 1.339975 -1.807145 0.000000 7 6 0 -0.752110 -0.575806 0.000000 8 6 0 0.000000 0.618752 -0.000000 9 6 0 2.089519 -0.560944 0.000000 10 8 0 3.301635 -0.468445 0.000000 11 8 0 1.357438 0.590499 -0.000000 12 1 0 -3.866133 0.807647 -0.000000 13 1 0 -2.504768 2.887968 -0.000000 14 1 0 -2.739882 -1.402555 0.000000 15 1 0 -0.020837 2.762594 -0.000000 16 1 0 -0.560797 -2.747095 0.000000 17 1 0 1.914922 -2.719248 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8420335 0.8854546 0.6751173 177 basis functions, 332 primitive gaussians, 177 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 554.0562722729 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -497.022917722 A.U. after 13 cycles Convg = 0.5781D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017305107 RMS 0.002405093 Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.93D-01 DXMaxT set to 5.79D-01 Eigenvalues --- 0.01933 0.01964 0.01965 0.01971 0.01980 Eigenvalues --- 0.01984 0.01993 0.02044 0.02099 0.02414 Eigenvalues --- 0.02559 0.02627 0.02797 0.03117 0.15484 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.22016 0.22166 0.22683 0.24369 0.24457 Eigenvalues --- 0.24865 0.25076 0.36087 0.40190 0.40639 Eigenvalues --- 0.43173 0.43850 0.43856 0.43895 0.44087 Eigenvalues --- 0.44370 0.44402 0.44815 0.45876 0.48678 Eigenvalues --- 0.49069 0.55819 0.61527 0.72104 0.97752 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.25580 -0.24344 -0.01237 Cosine: 0.979 > 0.840 Length: 1.003 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00690207 RMS(Int)= 0.00004494 Iteration 2 RMS(Cart)= 0.00004543 RMS(Int)= 0.00003444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003444 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64828 0.00070 -0.00114 0.00307 0.00194 2.65022 R2 2.62509 0.00001 -0.00350 0.00256 -0.00095 2.62414 R3 2.04818 0.00129 0.01061 -0.00486 0.00575 2.05392 R4 2.63074 -0.00008 -0.00318 0.00256 -0.00062 2.63013 R5 2.04844 0.00157 0.01080 -0.00418 0.00662 2.05506 R6 2.65455 0.00131 -0.00116 0.00428 0.00311 2.65766 R7 2.04992 0.00160 0.01090 -0.00415 0.00675 2.05667 R8 2.63094 0.00234 -0.00348 0.00943 0.00595 2.63690 R9 2.04725 0.00111 0.01037 -0.00522 0.00515 2.05239 R10 2.56080 -0.00170 -0.00293 -0.00376 -0.00672 2.55408 R11 2.71988 0.00295 0.00681 0.00044 0.00718 2.72706 R12 2.04575 0.00358 0.01420 -0.00212 0.01208 2.05784 R13 2.74813 0.00441 0.01522 0.00013 0.01539 2.76351 R14 2.03749 0.00371 0.01352 -0.00120 0.01232 2.04981 R15 2.66755 -0.00101 -0.00575 -0.00044 -0.00624 2.66132 R16 2.56574 0.00637 0.01369 0.00347 0.01719 2.58293 R17 2.29723 -0.00643 -0.00652 -0.00476 -0.01128 2.28595 R18 2.57846 0.01731 0.02089 0.01541 0.03638 2.61485 A1 2.09078 0.00018 -0.00125 0.00155 0.00030 2.09108 A2 2.09675 -0.00020 -0.00026 -0.00108 -0.00133 2.09541 A3 2.09566 0.00003 0.00150 -0.00048 0.00104 2.09670 A4 2.10972 -0.00047 0.00094 -0.00316 -0.00222 2.10750 A5 2.09295 0.00009 0.00106 -0.00098 0.00008 2.09302 A6 2.08052 0.00038 -0.00199 0.00414 0.00214 2.08266 A7 2.10275 0.00070 0.00138 0.00144 0.00280 2.10555 A8 2.10077 0.00007 0.00362 -0.00079 0.00285 2.10362 A9 2.07966 -0.00077 -0.00501 -0.00065 -0.00565 2.07402 A10 2.07741 -0.00005 -0.00235 0.00208 -0.00028 2.07713 A11 2.12046 0.00075 0.00590 0.00101 0.00691 2.12736 A12 2.08532 -0.00070 -0.00355 -0.00309 -0.00663 2.07869 A13 2.10469 0.00172 -0.00114 0.00223 0.00097 2.10566 A14 2.10274 -0.00048 0.00428 -0.00111 0.00323 2.10597 A15 2.07576 -0.00124 -0.00314 -0.00112 -0.00420 2.07155 A16 2.11595 0.00141 0.00694 0.00019 0.00712 2.12308 A17 2.12957 0.00096 0.00688 0.00495 0.01183 2.14140 A18 2.03766 -0.00236 -0.01382 -0.00514 -0.01895 2.01870 A19 2.16984 -0.00100 0.00153 -0.00214 -0.00053 2.16931 A20 2.07122 -0.00094 -0.00265 -0.00099 -0.00360 2.06762 A21 2.04213 0.00194 0.00112 0.00313 0.00413 2.04626 A22 2.11449 0.00059 0.00393 -0.00092 0.00301 2.11750 A23 2.05680 -0.00103 -0.01173 0.00367 -0.00804 2.04876 A24 2.11190 0.00044 0.00780 -0.00275 0.00503 2.11693 A25 2.18846 0.00082 0.01133 -0.00695 0.00432 2.19278 A26 2.03377 -0.00249 -0.00660 -0.00142 -0.00790 2.02587 A27 2.06096 0.00166 -0.00473 0.00837 0.00358 2.06454 A28 2.15793 -0.00302 -0.00812 -0.00138 -0.00936 2.14857 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017305 0.002500 NO RMS Force 0.002405 0.001667 NO Maximum Displacement 0.026167 0.010000 NO RMS Displacement 0.006882 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402436 0.000000 3 C 1.388633 2.414828 0.000000 4 C 2.428989 1.391804 2.804407 0.000000 5 C 3.777028 4.243565 2.519398 3.732819 0.000000 6 C 4.855781 5.024426 3.735822 4.172789 1.351561 7 C 2.428318 2.802552 1.406373 2.444109 1.443100 8 C 2.785643 2.401658 2.418526 1.395385 2.434432 9 C 5.064125 4.817810 4.258756 3.659631 2.457472 10 O 6.219573 5.847909 5.464623 4.586245 3.581321 11 O 4.151948 3.632344 3.681969 2.360060 2.781174 12 H 1.086889 2.162206 2.150565 3.410799 4.665190 13 H 2.161243 1.087490 3.399380 2.145337 5.330846 14 H 2.155964 3.406419 1.088341 3.892714 2.754662 15 H 3.423794 2.171124 3.890280 1.086080 4.579305 16 H 4.145766 4.897008 2.766001 4.619518 1.088960 17 H 5.854338 6.097727 4.653320 5.254680 2.141747 6 7 8 9 10 6 C 0.000000 7 C 2.428505 0.000000 8 C 2.778113 1.408308 0.000000 9 C 1.462389 2.854364 2.418432 0.000000 10 O 2.379771 4.062044 3.491967 1.209673 0.000000 11 O 2.414965 2.418904 1.366828 1.383717 2.228122 12 H 5.831831 3.413265 3.872515 6.131398 7.296642 13 H 6.081450 3.890042 3.386473 5.769725 6.730507 14 H 4.095968 2.153752 3.402265 4.913289 6.118065 15 H 4.774132 3.418201 2.144939 3.949687 4.648782 16 H 2.124559 2.185697 3.418683 3.451189 4.493947 17 H 1.084712 3.433176 3.861027 2.165444 2.636975 11 12 13 14 15 11 O 0.000000 12 H 5.238701 0.000000 13 H 4.502906 2.489292 0.000000 14 H 4.565580 2.487084 4.305167 0.000000 15 H 2.565975 4.321900 2.498348 4.978515 0.000000 16 H 3.870033 4.857112 5.971750 2.553904 5.544059 17 H 3.374080 6.788615 7.160206 4.845884 5.823345 16 17 16 H 0.000000 17 H 2.492934 0.000000 Framework group CS[SG(C9H6O2)] Deg. of freedom 31 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781433 0.773000 -0.000000 2 6 0 -2.005506 1.941231 -0.000000 3 6 0 -2.159694 -0.468670 0.000000 4 6 0 -0.615413 1.872247 -0.000000 5 6 0 -0.029783 -1.814347 0.000000 6 6 0 1.321746 -1.823640 0.000000 7 6 0 -0.756817 -0.567767 0.000000 8 6 0 0.000000 0.619903 -0.000000 9 6 0 2.097501 -0.583968 0.000000 10 8 0 3.304788 -0.508020 0.000000 11 8 0 1.366520 0.590911 -0.000000 12 1 0 -3.866256 0.839984 -0.000000 13 1 0 -2.490519 2.914574 -0.000000 14 1 0 -2.750423 -1.382741 0.000000 15 1 0 0.003338 2.764839 -0.000000 16 1 0 -0.591569 -2.747209 0.000000 17 1 0 1.901356 -2.740510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8335484 0.8806727 0.6718579 177 basis functions, 332 primitive gaussians, 177 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 552.7739419455 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -497.023631018 A.U. after 12 cycles Convg = 0.8045D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005957673 RMS 0.000732529 Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 6.05D-02 DXMaxT set to 5.79D-01 Eigenvalues --- 0.01934 0.01964 0.01965 0.01971 0.01980 Eigenvalues --- 0.01984 0.01993 0.02043 0.02098 0.02415 Eigenvalues --- 0.02559 0.02629 0.02797 0.03113 0.15132 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16020 Eigenvalues --- 0.21911 0.22032 0.22605 0.24057 0.24391 Eigenvalues --- 0.24829 0.25135 0.34831 0.39439 0.40358 Eigenvalues --- 0.43032 0.43848 0.43856 0.43895 0.44086 Eigenvalues --- 0.44382 0.44471 0.45224 0.45633 0.48677 Eigenvalues --- 0.49137 0.55444 0.59415 0.71374 0.96640 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.27351 -0.24849 -0.04813 0.02311 Cosine: 0.995 > 0.710 Length: 1.118 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00193727 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65022 0.00040 0.00061 0.00069 0.00130 2.65152 R2 2.62414 -0.00040 -0.00010 -0.00140 -0.00150 2.62263 R3 2.05392 -0.00082 0.00073 -0.00156 -0.00083 2.05309 R4 2.63013 -0.00040 0.00000 -0.00143 -0.00142 2.62871 R5 2.05506 -0.00086 0.00098 -0.00182 -0.00084 2.05422 R6 2.65766 0.00028 0.00091 0.00007 0.00098 2.65864 R7 2.05667 -0.00078 0.00102 -0.00163 -0.00061 2.05606 R8 2.63690 0.00005 0.00180 -0.00132 0.00048 2.63737 R9 2.05239 -0.00082 0.00055 -0.00148 -0.00093 2.05146 R10 2.55408 -0.00000 -0.00272 0.00169 -0.00103 2.55305 R11 2.72706 -0.00024 0.00136 -0.00132 0.00005 2.72711 R12 2.05784 -0.00079 0.00185 -0.00131 0.00053 2.05837 R13 2.76351 -0.00036 0.00317 -0.00079 0.00236 2.76588 R14 2.04981 -0.00068 0.00201 -0.00125 0.00076 2.05057 R15 2.66132 0.00012 -0.00215 0.00107 -0.00106 2.66026 R16 2.58293 -0.00035 0.00429 -0.00176 0.00252 2.58545 R17 2.28595 -0.00142 -0.00405 0.00068 -0.00337 2.28258 R18 2.61485 0.00596 0.00921 0.00640 0.01560 2.63045 A1 2.09108 0.00008 0.00002 0.00031 0.00033 2.09140 A2 2.09541 0.00001 -0.00041 0.00043 0.00002 2.09543 A3 2.09670 -0.00008 0.00038 -0.00073 -0.00035 2.09635 A4 2.10750 0.00003 -0.00068 0.00071 0.00003 2.10753 A5 2.09302 -0.00010 0.00008 -0.00074 -0.00065 2.09237 A6 2.08266 0.00006 0.00060 0.00002 0.00062 2.08328 A7 2.10555 -0.00010 0.00083 -0.00131 -0.00049 2.10506 A8 2.10362 -0.00004 0.00099 -0.00077 0.00022 2.10384 A9 2.07402 0.00014 -0.00181 0.00208 0.00027 2.07429 A10 2.07713 -0.00000 -0.00013 -0.00018 -0.00031 2.07683 A11 2.12736 0.00011 0.00218 -0.00018 0.00200 2.12936 A12 2.07869 -0.00011 -0.00206 0.00036 -0.00169 2.07700 A13 2.10566 0.00043 0.00010 0.00019 0.00030 2.10596 A14 2.10597 -0.00016 0.00115 -0.00021 0.00093 2.10690 A15 2.07155 -0.00028 -0.00125 0.00003 -0.00123 2.07032 A16 2.12308 0.00005 0.00215 -0.00086 0.00128 2.12435 A17 2.14140 0.00017 0.00373 -0.00064 0.00310 2.14451 A18 2.01870 -0.00022 -0.00588 0.00150 -0.00438 2.01433 A19 2.16931 -0.00070 0.00002 -0.00230 -0.00229 2.16702 A20 2.06762 -0.00000 -0.00101 0.00112 0.00011 2.06772 A21 2.04626 0.00070 0.00099 0.00118 0.00218 2.04844 A22 2.11750 -0.00001 0.00097 -0.00064 0.00032 2.11782 A23 2.04876 -0.00021 -0.00258 0.00021 -0.00238 2.04638 A24 2.11693 0.00022 0.00162 0.00043 0.00206 2.11898 A25 2.19278 0.00085 0.00146 0.00315 0.00462 2.19740 A26 2.02587 -0.00025 -0.00180 0.00095 -0.00087 2.02500 A27 2.06454 -0.00060 0.00034 -0.00410 -0.00376 2.06078 A28 2.14857 -0.00115 -0.00306 -0.00188 -0.00494 2.14363 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005958 0.002500 NO RMS Force 0.000733 0.001667 YES Maximum Displacement 0.010183 0.010000 NO RMS Displacement 0.001936 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403122 0.000000 3 C 1.387838 2.414964 0.000000 4 C 2.428957 1.391051 2.804747 0.000000 5 C 3.775532 4.243329 2.518351 3.733937 0.000000 6 C 4.855090 5.025431 3.735014 4.175617 1.351017 7 C 2.427741 2.802169 1.406890 2.444062 1.443126 8 C 2.785033 2.401012 2.418564 1.395638 2.435596 9 C 5.067465 4.822454 4.261503 3.665690 2.458981 10 O 6.220552 5.849843 5.465381 4.589441 3.582462 11 O 4.152608 3.631785 3.684215 2.359703 2.786469 12 H 1.086450 2.162473 2.149274 3.410244 4.662936 13 H 2.161093 1.087047 3.398664 2.144677 5.330194 14 H 2.155110 3.406386 1.088018 3.892731 2.752772 15 H 3.424130 2.171211 3.890094 1.085588 4.579242 16 H 4.141861 4.894929 2.762728 4.619370 1.089242 17 H 5.854710 6.099397 4.653959 5.257781 2.143381 6 7 8 9 10 6 C 0.000000 7 C 2.428265 0.000000 8 C 2.780639 1.407748 0.000000 9 C 1.463639 2.856446 2.423621 0.000000 10 O 2.382150 4.062148 3.494179 1.207888 0.000000 11 O 2.422312 2.420969 1.368164 1.391972 2.231388 12 H 5.830252 3.412349 3.871465 6.134105 7.297076 13 H 6.082448 3.889215 3.385803 5.774740 6.732971 14 H 4.093766 2.154117 3.401996 4.914645 6.117869 15 H 4.775936 3.416879 2.143714 3.954302 4.650784 16 H 2.124861 2.185175 3.419141 3.453173 4.496382 17 H 1.085116 3.434370 3.863832 2.163985 2.637603 11 12 13 14 15 11 O 0.000000 12 H 5.238910 0.000000 13 H 4.501957 2.488940 0.000000 14 H 4.567902 2.485783 4.304220 0.000000 15 H 2.562353 4.322087 2.499556 4.977998 0.000000 16 H 3.875570 4.852063 5.968943 2.549324 5.543108 17 H 3.380668 6.788163 7.161765 4.845425 5.825096 16 17 16 H 0.000000 17 H 2.496464 0.000000 Framework group CS[SG(C9H6O2)] Deg. of freedom 31 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780814 0.774299 0.000000 2 6 0 -2.004338 1.942989 0.000000 3 6 0 -2.160017 -0.466953 -0.000000 4 6 0 -0.615004 1.873890 0.000000 5 6 0 -0.032412 -1.814317 -0.000000 6 6 0 1.318544 -1.827079 -0.000000 7 6 0 -0.756623 -0.566066 -0.000000 8 6 0 -0.000000 0.621062 0.000000 9 6 0 2.099728 -0.589343 -0.000000 10 8 0 3.305173 -0.512567 -0.000000 11 8 0 1.367910 0.594730 0.000000 12 1 0 -3.865190 0.841391 0.000000 13 1 0 -2.489650 2.915688 0.000000 14 1 0 -2.750802 -1.380603 -0.000000 15 1 0 0.005346 2.764769 0.000000 16 1 0 -0.597607 -2.745448 -0.000000 17 1 0 1.898857 -2.743984 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8297609 0.8801968 0.6713679 177 basis functions, 332 primitive gaussians, 177 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 552.5284073343 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') SCF Done: E(RB+HF-LYP) = -497.023702328 A.U. after 10 cycles Convg = 0.6477D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002093951 RMS 0.000382834 Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 2.00D-02 DXMaxT set to 5.79D-01 Eigenvalues --- 0.01933 0.01964 0.01965 0.01971 0.01980 Eigenvalues --- 0.01984 0.01993 0.02043 0.02097 0.02415 Eigenvalues --- 0.02558 0.02630 0.02795 0.03111 0.15289 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16050 Eigenvalues --- 0.21260 0.22025 0.22703 0.23020 0.24550 Eigenvalues --- 0.24710 0.25258 0.32056 0.38194 0.40377 Eigenvalues --- 0.42849 0.43845 0.43856 0.43895 0.43965 Eigenvalues --- 0.44095 0.44465 0.45058 0.45322 0.48679 Eigenvalues --- 0.49002 0.52198 0.55090 0.68208 0.96858 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.69087 -0.72251 -0.02093 0.05869 -0.00612 Cosine: 0.979 > 0.500 Length: 1.346 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00141519 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65152 0.00007 0.00100 -0.00048 0.00051 2.65203 R2 2.62263 0.00012 -0.00047 0.00053 0.00007 2.62270 R3 2.05309 -0.00051 -0.00227 0.00071 -0.00156 2.05153 R4 2.62871 0.00006 -0.00048 0.00033 -0.00015 2.62856 R5 2.05422 -0.00054 -0.00234 0.00067 -0.00167 2.05255 R6 2.65864 0.00015 0.00075 0.00002 0.00077 2.65941 R7 2.05606 -0.00057 -0.00220 0.00046 -0.00175 2.05431 R8 2.63737 0.00024 0.00068 0.00031 0.00098 2.63836 R9 2.05146 -0.00049 -0.00227 0.00074 -0.00153 2.04993 R10 2.55305 0.00035 0.00032 0.00063 0.00095 2.55400 R11 2.72711 -0.00055 -0.00114 -0.00067 -0.00180 2.72532 R12 2.05837 -0.00099 -0.00192 -0.00054 -0.00245 2.05592 R13 2.76588 -0.00143 -0.00108 -0.00228 -0.00337 2.76251 R14 2.05057 -0.00092 -0.00169 -0.00052 -0.00221 2.04836 R15 2.66026 0.00014 0.00060 -0.00048 0.00013 2.66038 R16 2.58545 -0.00148 -0.00099 -0.00161 -0.00261 2.58285 R17 2.28258 0.00006 -0.00052 -0.00001 -0.00053 2.28205 R18 2.63045 0.00209 0.00632 0.00206 0.00837 2.63881 A1 2.09140 -0.00003 0.00045 -0.00067 -0.00021 2.09119 A2 2.09543 -0.00001 0.00012 -0.00028 -0.00017 2.09527 A3 2.09635 0.00004 -0.00057 0.00095 0.00038 2.09673 A4 2.10753 0.00000 -0.00004 0.00005 0.00001 2.10755 A5 2.09237 -0.00006 -0.00066 -0.00002 -0.00068 2.09169 A6 2.08328 0.00006 0.00070 -0.00004 0.00066 2.08395 A7 2.10506 0.00000 -0.00068 0.00055 -0.00013 2.10494 A8 2.10384 -0.00006 -0.00063 0.00025 -0.00039 2.10345 A9 2.07429 0.00005 0.00131 -0.00080 0.00051 2.07480 A10 2.07683 0.00013 0.00022 0.00056 0.00077 2.07760 A11 2.12936 -0.00013 0.00005 -0.00058 -0.00053 2.12883 A12 2.07700 -0.00000 -0.00027 0.00003 -0.00024 2.07675 A13 2.10596 0.00022 0.00043 0.00071 0.00116 2.10712 A14 2.10690 -0.00018 -0.00028 -0.00074 -0.00104 2.10586 A15 2.07032 -0.00003 -0.00014 0.00003 -0.00012 2.07020 A16 2.12435 -0.00012 -0.00060 0.00039 -0.00020 2.12415 A17 2.14451 -0.00009 0.00042 -0.00076 -0.00034 2.14416 A18 2.01433 0.00021 0.00018 0.00037 0.00055 2.01488 A19 2.16702 -0.00018 -0.00188 0.00070 -0.00119 2.16583 A20 2.06772 0.00010 0.00065 0.00015 0.00079 2.06851 A21 2.04844 0.00008 0.00124 -0.00085 0.00041 2.04884 A22 2.11782 -0.00021 -0.00059 -0.00064 -0.00123 2.11659 A23 2.04638 0.00026 0.00075 0.00050 0.00124 2.04762 A24 2.11898 -0.00005 -0.00016 0.00015 -0.00001 2.11897 A25 2.19740 0.00030 0.00102 0.00182 0.00285 2.20025 A26 2.02500 -0.00011 0.00065 -0.00136 -0.00073 2.02428 A27 2.06078 -0.00020 -0.00167 -0.00046 -0.00212 2.05866 A28 2.14363 -0.00002 -0.00156 0.00096 -0.00063 2.14301 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002094 0.002500 YES RMS Force 0.000383 0.001667 YES Maximum Displacement 0.006177 0.010000 YES RMS Displacement 0.001415 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3878 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.0864 -DE/DX = -0.0005 ! ! R4 R(2,4) 1.3911 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.087 -DE/DX = -0.0005 ! ! R6 R(3,7) 1.4069 -DE/DX = 0.0002 ! ! R7 R(3,14) 1.088 -DE/DX = -0.0006 ! ! R8 R(4,8) 1.3956 -DE/DX = 0.0002 ! ! R9 R(4,15) 1.0856 -DE/DX = -0.0005 ! ! R10 R(5,6) 1.351 -DE/DX = 0.0004 ! ! R11 R(5,7) 1.4431 -DE/DX = -0.0006 ! ! R12 R(5,16) 1.0892 -DE/DX = -0.001 ! ! R13 R(6,9) 1.4636 -DE/DX = -0.0014 ! ! R14 R(6,17) 1.0851 -DE/DX = -0.0009 ! ! R15 R(7,8) 1.4077 -DE/DX = 0.0001 ! ! R16 R(8,11) 1.3682 -DE/DX = -0.0015 ! ! R17 R(9,10) 1.2079 -DE/DX = 0.0001 ! ! R18 R(9,11) 1.392 -DE/DX = 0.0021 ! ! A1 A(2,1,3) 119.8286 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0595 -DE/DX = 0.0 ! ! A3 A(3,1,12) 120.1118 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.7527 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8839 -DE/DX = -0.0001 ! ! A6 A(4,2,13) 119.3634 -DE/DX = 0.0001 ! ! A7 A(1,3,7) 120.6111 -DE/DX = 0.0 ! ! A8 A(1,3,14) 120.5411 -DE/DX = -0.0001 ! ! A9 A(7,3,14) 118.8478 -DE/DX = 0.0001 ! ! A10 A(2,4,8) 118.9934 -DE/DX = 0.0001 ! ! A11 A(2,4,15) 122.0036 -DE/DX = -0.0001 ! ! A12 A(8,4,15) 119.003 -DE/DX = 0.0 ! ! A13 A(6,5,7) 120.6627 -DE/DX = 0.0002 ! ! A14 A(6,5,16) 120.7164 -DE/DX = -0.0002 ! ! A15 A(7,5,16) 118.6209 -DE/DX = 0.0 ! ! A16 A(5,6,9) 121.7164 -DE/DX = -0.0001 ! ! A17 A(5,6,17) 122.8711 -DE/DX = -0.0001 ! ! A18 A(9,6,17) 115.4125 -DE/DX = 0.0002 ! ! A19 A(3,7,5) 124.1612 -DE/DX = -0.0002 ! ! A20 A(3,7,8) 118.4719 -DE/DX = 0.0001 ! ! A21 A(5,7,8) 117.3669 -DE/DX = 0.0001 ! ! A22 A(4,8,7) 121.3423 -DE/DX = -0.0002 ! ! A23 A(4,8,11) 117.2489 -DE/DX = 0.0003 ! ! A24 A(7,8,11) 121.4088 -DE/DX = -0.0001 ! ! A25 A(6,9,10) 125.9019 -DE/DX = 0.0003 ! ! A26 A(6,9,11) 116.0242 -DE/DX = -0.0001 ! ! A27 A(10,9,11) 118.0739 -DE/DX = -0.0002 ! ! A28 A(8,11,9) 122.821 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,3,14) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,3,7) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,3,14) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,4,8) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,4,15) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,4,8) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,4,15) 0.0 -DE/DX = 0.0 ! ! D13 D(1,3,7,5) 180.0 -DE/DX = 0.0 ! ! D14 D(1,3,7,8) 0.0 -DE/DX = 0.0 ! ! D15 D(14,3,7,5) 0.0 -DE/DX = 0.0 ! ! D16 D(14,3,7,8) 180.0 -DE/DX = 0.0 ! ! D17 D(2,4,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(2,4,8,11) 180.0 -DE/DX = 0.0 ! ! D19 D(15,4,8,7) 180.0 -DE/DX = 0.0 ! ! D20 D(15,4,8,11) 0.0 -DE/DX = 0.0 ! ! D21 D(7,5,6,9) 0.0 -DE/DX = 0.0 ! ! D22 D(7,5,6,17) 180.0 -DE/DX = 0.0 ! ! D23 D(16,5,6,9) 180.0 -DE/DX = 0.0 ! ! D24 D(16,5,6,17) 0.0 -DE/DX = 0.0 ! ! D25 D(6,5,7,3) 180.0 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D27 D(16,5,7,3) 0.0 -DE/DX = 0.0 ! ! D28 D(16,5,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(5,6,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,6,9,11) 0.0 -DE/DX = 0.0 ! ! D31 D(17,6,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(17,6,9,11) 180.0 -DE/DX = 0.0 ! ! D33 D(3,7,8,4) 0.0 -DE/DX = 0.0 ! ! D34 D(3,7,8,11) 180.0 -DE/DX = 0.0 ! ! D35 D(5,7,8,4) 180.0 -DE/DX = 0.0 ! ! D36 D(5,7,8,11) 0.0 -DE/DX = 0.0 ! ! D37 D(4,8,11,9) 180.0 -DE/DX = 0.0 ! ! D38 D(7,8,11,9) 0.0 -DE/DX = 0.0 ! ! D39 D(6,9,11,8) 0.0 -DE/DX = 0.0 ! ! D40 D(10,9,11,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403122 0.000000 3 C 1.387838 2.414964 0.000000 4 C 2.428957 1.391051 2.804747 0.000000 5 C 3.775532 4.243329 2.518351 3.733937 0.000000 6 C 4.855090 5.025431 3.735014 4.175617 1.351017 7 C 2.427741 2.802169 1.406890 2.444062 1.443126 8 C 2.785033 2.401012 2.418564 1.395638 2.435596 9 C 5.067465 4.822454 4.261503 3.665690 2.458981 10 O 6.220552 5.849843 5.465381 4.589441 3.582462 11 O 4.152608 3.631785 3.684215 2.359703 2.786469 12 H 1.086450 2.162473 2.149274 3.410244 4.662936 13 H 2.161093 1.087047 3.398664 2.144677 5.330194 14 H 2.155110 3.406386 1.088018 3.892731 2.752772 15 H 3.424130 2.171211 3.890094 1.085588 4.579242 16 H 4.141861 4.894929 2.762728 4.619370 1.089242 17 H 5.854710 6.099397 4.653959 5.257781 2.143381 6 7 8 9 10 6 C 0.000000 7 C 2.428265 0.000000 8 C 2.780639 1.407748 0.000000 9 C 1.463639 2.856446 2.423621 0.000000 10 O 2.382150 4.062148 3.494179 1.207888 0.000000 11 O 2.422312 2.420969 1.368164 1.391972 2.231388 12 H 5.830252 3.412349 3.871465 6.134105 7.297076 13 H 6.082448 3.889215 3.385803 5.774740 6.732971 14 H 4.093766 2.154117 3.401996 4.914645 6.117869 15 H 4.775936 3.416879 2.143714 3.954302 4.650784 16 H 2.124861 2.185175 3.419141 3.453173 4.496382 17 H 1.085116 3.434370 3.863832 2.163985 2.637603 11 12 13 14 15 11 O 0.000000 12 H 5.238910 0.000000 13 H 4.501957 2.488940 0.000000 14 H 4.567902 2.485783 4.304220 0.000000 15 H 2.562353 4.322087 2.499556 4.977998 0.000000 16 H 3.875570 4.852063 5.968943 2.549324 5.543108 17 H 3.380668 6.788163 7.161765 4.845425 5.825096 16 17 16 H 0.000000 17 H 2.496464 0.000000 Framework group CS[SG(C9H6O2)] Deg. of freedom 31 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780814 0.774299 -0.000000 2 6 0 -2.004338 1.942989 -0.000000 3 6 0 -2.160017 -0.466953 -0.000000 4 6 0 -0.615004 1.873890 -0.000000 5 6 0 -0.032412 -1.814317 -0.000000 6 6 0 1.318544 -1.827079 0.000000 7 6 0 -0.756623 -0.566066 -0.000000 8 6 0 -0.000000 0.621062 0.000000 9 6 0 2.099728 -0.589343 0.000000 10 8 0 3.305173 -0.512567 0.000000 11 8 0 1.367910 0.594730 0.000000 12 1 0 -3.865190 0.841391 -0.000000 13 1 0 -2.489650 2.915688 -0.000000 14 1 0 -2.750802 -1.380603 -0.000000 15 1 0 0.005346 2.764769 0.000000 16 1 0 -0.597607 -2.745448 -0.000000 17 1 0 1.898857 -2.743984 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8297609 0.8801968 0.6713679 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21312 -19.12999 -10.31943 -10.27326 -10.23133 Alpha occ. eigenvalues -- -10.22057 -10.21476 -10.21412 -10.21360 -10.20759 Alpha occ. eigenvalues -- -10.20678 -1.11375 -1.02561 -0.87845 -0.82976 Alpha occ. eigenvalues -- -0.76840 -0.75930 -0.66043 -0.65361 -0.63080 Alpha occ. eigenvalues -- -0.56497 -0.53756 -0.50231 -0.47925 -0.47117 Alpha occ. eigenvalues -- -0.46262 -0.45096 -0.43007 -0.42820 -0.39090 Alpha occ. eigenvalues -- -0.39087 -0.37962 -0.35116 -0.34723 -0.32064 Alpha occ. eigenvalues -- -0.27352 -0.25927 -0.23900 Alpha virt. eigenvalues -- -0.06854 -0.01447 0.00083 0.08087 0.08593 Alpha virt. eigenvalues -- 0.09465 0.13476 0.14758 0.15974 0.16813 Alpha virt. eigenvalues -- 0.17095 0.17954 0.21976 0.26775 0.27442 Alpha virt. eigenvalues -- 0.28869 0.31044 0.31362 0.32969 0.42421 Alpha virt. eigenvalues -- 0.44727 0.45656 0.48190 0.49058 0.52308 Alpha virt. eigenvalues -- 0.52338 0.53427 0.56036 0.56113 0.57275 Alpha virt. eigenvalues -- 0.58750 0.59242 0.59644 0.59808 0.60761 Alpha virt. eigenvalues -- 0.61251 0.63388 0.65764 0.66858 0.67128 Alpha virt. eigenvalues -- 0.70333 0.77369 0.77967 0.80493 0.81460 Alpha virt. eigenvalues -- 0.82658 0.83438 0.85234 0.88031 0.89124 Alpha virt. eigenvalues -- 0.90174 0.92713 0.94920 0.98129 0.99257 Alpha virt. eigenvalues -- 1.00181 1.01553 1.04962 1.06226 1.08505 Alpha virt. eigenvalues -- 1.11572 1.13282 1.18773 1.20664 1.20706 Alpha virt. eigenvalues -- 1.23265 1.25415 1.36425 1.36950 1.38776 Alpha virt. eigenvalues -- 1.39668 1.40911 1.43048 1.45059 1.46491 Alpha virt. eigenvalues -- 1.47813 1.50019 1.55087 1.59260 1.63565 Alpha virt. eigenvalues -- 1.72196 1.73885 1.78108 1.79589 1.82471 Alpha virt. eigenvalues -- 1.84204 1.86182 1.86780 1.87378 1.89409 Alpha virt. eigenvalues -- 1.90864 1.94143 1.97199 1.97596 1.99624 Alpha virt. eigenvalues -- 2.03570 2.04270 2.08173 2.12878 2.13180 Alpha virt. eigenvalues -- 2.18272 2.19966 2.22024 2.25797 2.29912 Alpha virt. eigenvalues -- 2.30515 2.32472 2.36698 2.37251 2.48565 Alpha virt. eigenvalues -- 2.58529 2.58748 2.60508 2.64503 2.64851 Alpha virt. eigenvalues -- 2.65333 2.67621 2.69380 2.72264 2.76545 Alpha virt. eigenvalues -- 2.83268 2.86306 2.91368 2.99525 3.01019 Alpha virt. eigenvalues -- 3.17678 3.36600 3.45832 4.01987 4.06052 Alpha virt. eigenvalues -- 4.07917 4.10527 4.14306 4.26405 4.30746 Alpha virt. eigenvalues -- 4.40532 4.47459 4.65787 4.79257 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.130882 2 C -0.132278 3 C -0.198150 4 C -0.168240 5 C -0.117770 6 C -0.218631 7 C 0.125885 8 C 0.313042 9 C 0.596222 10 O -0.463339 11 O -0.514721 12 H 0.140346 13 H 0.145249 14 H 0.141992 15 H 0.159026 16 H 0.156351 17 H 0.165899 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009464 2 C 0.012971 3 C -0.056158 4 C -0.009214 5 C 0.038582 6 C -0.052732 7 C 0.125885 8 C 0.313042 9 C 0.596222 10 O -0.463339 11 O -0.514721 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1600.8396 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7680 Y= -0.7734 Z= 0.0000 Tot= 4.8303 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H6O2\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\coumarin_8144\\0,1\C,2.8092231142,0.66 38748095,0.\C,2.0795067752,1.86231767,0.\C,2.1398912457,-0.5518917684, 0.\C,0.6885280541,1.8481400481,0.\C,-0.0392637807,-1.8141821216,0.\C,- 1.389670438,-1.7735819333,0.\C,0.733677646,-0.5955053363,0.\C,0.024526 9645,0.6205779483,0.\C,-2.1213641734,-0.5059606123,0.\O,-3.3228369774, -0.3816394223,0.\O,-1.3433559583,0.6482872363,0.\H,3.8954031132,0.6880 906493,0.\H,2.602853504,2.8150921439,0.\H,2.6941338514,-1.4881601855,0 .\H,0.1038438283,2.7628236638,0.\H,0.4887174205,-2.7669068814,0.\H,-2. 0057406772,-2.6668541262,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-4 97.0237023\RMSD=6.477e-09\RMSF=8.078e-04\Dipole=1.8623955,-0.3781131,0 .\PG=CS [SG(C9H6O2)]\\@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 5 minutes 9.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 04:15:02 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16001.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16417. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------- coumarin_8144 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,2.8092231142,0.6638748095,0. C,0,2.0795067752,1.86231767,0. C,0,2.1398912457,-0.5518917684,0. C,0,0.6885280541,1.8481400481,0. C,0,-0.0392637807,-1.8141821216,0. C,0,-1.389670438,-1.7735819333,0. C,0,0.733677646,-0.5955053363,0. C,0,0.0245269645,0.6205779483,0. C,0,-2.1213641734,-0.5059606123,0. O,0,-3.3228369774,-0.3816394223,0. O,0,-1.3433559583,0.6482872363,0. H,0,3.8954031132,0.6880906493,0. H,0,2.602853504,2.8150921439,0. H,0,2.6941338514,-1.4881601855,0. H,0,0.1038438283,2.7628236638,0. H,0,0.4887174205,-2.7669068814,0. H,0,-2.0057406772,-2.6668541262,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403122 0.000000 3 C 1.387838 2.414964 0.000000 4 C 2.428957 1.391051 2.804747 0.000000 5 C 3.775532 4.243329 2.518351 3.733937 0.000000 6 C 4.855090 5.025431 3.735014 4.175617 1.351017 7 C 2.427741 2.802169 1.406890 2.444062 1.443126 8 C 2.785033 2.401012 2.418564 1.395638 2.435596 9 C 5.067465 4.822454 4.261503 3.665690 2.458981 10 O 6.220552 5.849843 5.465381 4.589441 3.582462 11 O 4.152608 3.631785 3.684215 2.359703 2.786469 12 H 1.086450 2.162473 2.149274 3.410244 4.662936 13 H 2.161093 1.087047 3.398664 2.144677 5.330194 14 H 2.155110 3.406386 1.088018 3.892731 2.752772 15 H 3.424130 2.171211 3.890094 1.085588 4.579242 16 H 4.141861 4.894929 2.762728 4.619370 1.089242 17 H 5.854710 6.099397 4.653959 5.257781 2.143381 6 7 8 9 10 6 C 0.000000 7 C 2.428265 0.000000 8 C 2.780639 1.407748 0.000000 9 C 1.463639 2.856446 2.423621 0.000000 10 O 2.382150 4.062148 3.494179 1.207888 0.000000 11 O 2.422312 2.420969 1.368164 1.391972 2.231388 12 H 5.830252 3.412349 3.871465 6.134105 7.297076 13 H 6.082448 3.889215 3.385803 5.774740 6.732971 14 H 4.093766 2.154117 3.401996 4.914645 6.117869 15 H 4.775936 3.416879 2.143714 3.954302 4.650784 16 H 2.124861 2.185175 3.419141 3.453173 4.496382 17 H 1.085116 3.434370 3.863832 2.163985 2.637603 11 12 13 14 15 11 O 0.000000 12 H 5.238910 0.000000 13 H 4.501957 2.488940 0.000000 14 H 4.567902 2.485783 4.304220 0.000000 15 H 2.562353 4.322087 2.499556 4.977998 0.000000 16 H 3.875570 4.852063 5.968943 2.549324 5.543108 17 H 3.380668 6.788163 7.161765 4.845425 5.825096 16 17 16 H 0.000000 17 H 2.496464 0.000000 Framework group CS[SG(C9H6O2)] Deg. of freedom 31 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780814 0.774299 -0.000000 2 6 0 -2.004338 1.942989 -0.000000 3 6 0 -2.160017 -0.466953 -0.000000 4 6 0 -0.615004 1.873890 -0.000000 5 6 0 -0.032412 -1.814317 -0.000000 6 6 0 1.318544 -1.827079 0.000000 7 6 0 -0.756623 -0.566066 -0.000000 8 6 0 -0.000000 0.621062 0.000000 9 6 0 2.099728 -0.589343 0.000000 10 8 0 3.305173 -0.512567 0.000000 11 8 0 1.367910 0.594730 0.000000 12 1 0 -3.865190 0.841391 -0.000000 13 1 0 -2.489650 2.915688 -0.000000 14 1 0 -2.750802 -1.380603 -0.000000 15 1 0 0.005346 2.764769 0.000000 16 1 0 -0.597607 -2.745448 -0.000000 17 1 0 1.898857 -2.743984 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8297609 0.8801968 0.6713679 129 basis functions, 201 primitive gaussians, 129 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 552.5284073343 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") 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') SCF Done: E(RPBE+HF-PBE) = -493.747773335 A.U. after 13 cycles Convg = 0.3194D-08 -V/T = 2.0084 S**2 = 0.0000 NROrb= 129 NOA= 38 NOB= 38 NVA= 91 NVB= 91 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 96.0384 Anisotropy = 153.2635 XX= 8.2733 YX= 1.8817 ZX= 0.0000 XY= 1.2160 YY= 81.6277 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 198.2140 Eigenvalues: 8.2407 81.6604 198.2140 2 C Isotropic = 88.3457 Anisotropy = 162.4919 XX= 58.0270 YX= 27.3040 ZX= 0.0000 XY= 27.3173 YY= 10.3364 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 196.6737 Eigenvalues: -2.0739 70.4373 196.6737 3 C Isotropic = 91.4375 Anisotropy = 142.8359 XX= 48.7029 YX= -33.3947 ZX= -0.0000 XY= -33.5754 YY= 38.9481 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 186.6614 Eigenvalues: 9.9871 77.6639 186.6614 4 C Isotropic = 99.7263 Anisotropy = 131.7522 XX= 70.4983 YX= -25.2779 ZX= -0.0000 XY= -22.5770 YY= 41.1196 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 187.5611 Eigenvalues: 27.7323 83.8856 187.5611 5 C Isotropic = 80.3169 Anisotropy = 143.5317 XX= 75.0006 YX= -26.1819 ZX= -0.0000 XY= -13.6030 YY= -10.0546 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 176.0047 Eigenvalues: -14.4770 79.4231 176.0047 6 C Isotropic = 99.6245 Anisotropy = 108.6305 XX= 107.0807 YX= 2.3331 ZX= 0.0000 XY= 14.1738 YY= 19.7479 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 172.0448 Eigenvalues: 18.9747 107.8539 172.0448 7 C Isotropic = 100.5630 Anisotropy = 157.3319 XX= 52.6601 YX= 10.7197 ZX= 0.0000 XY= 2.8331 YY= 43.5779 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 205.4509 Eigenvalues: 39.9617 56.2763 205.4509 8 C Isotropic = 65.4813 Anisotropy = 114.4734 XX= -1.4554 YX= -0.2144 ZX= -0.0000 XY= 0.5768 YY= 56.1024 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 141.7969 Eigenvalues: -1.4560 56.1030 141.7969 9 C Isotropic = 66.2658 Anisotropy = 80.2333 XX= 112.0005 YX= 45.5162 ZX= 0.0000 XY= 20.4581 YY= -20.5784 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 107.3752 Eigenvalues: -28.3325 107.3752 119.7546 10 O Isotropic = -70.9672 Anisotropy = 568.4944 XX= -340.5536 YX= 37.6650 ZX= 0.0000 XY= 45.9788 YY= -180.3770 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 308.0290 Eigenvalues: -350.8157 -170.1149 308.0290 11 O Isotropic = 103.9521 Anisotropy = 267.4872 XX= -65.3410 YX= -33.0421 ZX= -0.0000 XY= -15.3738 YY= 94.9204 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 282.2768 Eigenvalues: -68.9179 98.4972 282.2768 12 H Isotropic = 24.6962 Anisotropy = 3.1080 XX= 26.5725 YX= -0.3302 ZX= -0.0000 XY= -0.3214 YY= 26.2260 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.2903 Eigenvalues: 21.2903 26.0302 26.7682 13 H Isotropic = 24.4073 Anisotropy = 2.9703 XX= 26.3675 YX= -0.0926 ZX= 0.0000 XY= -0.1274 YY= 25.7841 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.0704 Eigenvalues: 21.0704 25.7641 26.3876 14 H Isotropic = 24.6216 Anisotropy = 4.0365 XX= 27.1572 YX= -0.6659 ZX= 0.0000 XY= -0.2471 YY= 25.9725 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.7353 Eigenvalues: 20.7353 25.8170 27.3127 15 H Isotropic = 24.4932 Anisotropy = 4.3564 XX= 25.9966 YX= -0.4798 ZX= -0.0000 XY= -0.9084 YY= 27.0535 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.4294 Eigenvalues: 20.4294 25.6527 27.3974 16 H Isotropic = 24.4740 Anisotropy = 4.5895 XX= 27.0208 YX= -1.0131 ZX= -0.0000 XY= -1.1109 YY= 25.3348 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.0665 Eigenvalues: 21.0665 24.8219 27.5337 17 H Isotropic = 25.4960 Anisotropy = 4.4000 XX= 28.2762 YX= -1.1756 ZX= -0.0000 XY= -0.0318 YY= 26.0496 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 22.1622 Eigenvalues: 22.1622 25.8965 28.4294 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19636 -19.10626 -10.31661 -10.27441 -10.22843 Alpha occ. eigenvalues -- -10.22035 -10.21170 -10.21112 -10.20942 -10.20346 Alpha occ. eigenvalues -- -10.20229 -1.16175 -1.07846 -0.91771 -0.86710 Alpha occ. eigenvalues -- -0.80149 -0.79243 -0.69105 -0.68344 -0.65917 Alpha occ. eigenvalues -- -0.59359 -0.56190 -0.52977 -0.50201 -0.49583 Alpha occ. eigenvalues -- -0.47902 -0.47388 -0.44699 -0.43953 -0.41495 Alpha occ. eigenvalues -- -0.40619 -0.39667 -0.36879 -0.35899 -0.33864 Alpha occ. eigenvalues -- -0.28413 -0.27495 -0.25120 Alpha virt. eigenvalues -- -0.06560 -0.00941 0.00840 0.09448 0.10338 Alpha virt. eigenvalues -- 0.11743 0.16612 0.17168 0.18163 0.18793 Alpha virt. eigenvalues -- 0.19653 0.21158 0.23861 0.29137 0.29528 Alpha virt. eigenvalues -- 0.31956 0.34107 0.34778 0.38702 0.47553 Alpha virt. eigenvalues -- 0.50482 0.57472 0.59284 0.66395 0.66810 Alpha virt. eigenvalues -- 0.68108 0.71032 0.71980 0.72961 0.75695 Alpha virt. eigenvalues -- 0.75792 0.79376 0.79439 0.80094 0.80383 Alpha virt. eigenvalues -- 0.80990 0.83955 0.85086 0.85171 0.87401 Alpha virt. eigenvalues -- 0.88483 0.95353 0.96647 0.98359 1.01896 Alpha virt. eigenvalues -- 1.07537 1.08257 1.13942 1.15916 1.19027 Alpha virt. eigenvalues -- 1.24163 1.31291 1.34247 1.39619 1.41695 Alpha virt. eigenvalues -- 1.42981 1.47391 1.50742 1.51251 1.51630 Alpha virt. eigenvalues -- 1.56826 1.61500 1.63014 1.69318 1.70741 Alpha virt. eigenvalues -- 1.79801 1.84230 1.88917 2.01938 2.03535 Alpha virt. eigenvalues -- 2.05994 2.08965 2.10951 2.16973 2.25998 Alpha virt. eigenvalues -- 2.26806 2.33255 2.36903 2.41651 2.44745 Alpha virt. eigenvalues -- 2.53264 2.59960 2.62526 2.63598 2.72434 Alpha virt. eigenvalues -- 2.75111 2.77288 2.85125 2.88419 3.36347 Alpha virt. eigenvalues -- 3.55748 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.145852 2 C -0.138479 3 C -0.119498 4 C -0.124715 5 C -0.045192 6 C -0.243817 7 C -0.113572 8 C 0.333258 9 C 0.679603 10 O -0.484901 11 O -0.614130 12 H 0.159040 13 H 0.165189 14 H 0.153273 15 H 0.180796 16 H 0.169976 17 H 0.189019 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013188 2 C 0.026711 3 C 0.033775 4 C 0.056081 5 C 0.124784 6 C -0.054798 7 C -0.113572 8 C 0.333258 9 C 0.679603 10 O -0.484901 11 O -0.614130 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1601.4164 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6432 Y= -0.9495 Z= -0.0000 Tot= 4.7393 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H6O2\MILO\10-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\coumarin_8144\\0,1\C,0, 2.8092231142,0.6638748095,0.\C,0,2.0795067752,1.86231767,0.\C,0,2.1398 912457,-0.5518917684,0.\C,0,0.6885280541,1.8481400481,0.\C,0,-0.039263 7807,-1.8141821216,0.\C,0,-1.389670438,-1.7735819333,0.\C,0,0.73367764 6,-0.5955053363,0.\C,0,0.0245269645,0.6205779483,0.\C,0,-2.1213641734, -0.5059606123,0.\O,0,-3.3228369774,-0.3816394223,0.\O,0,-1.3433559583, 0.6482872363,0.\H,0,3.8954031132,0.6880906493,0.\H,0,2.602853504,2.815 0921439,0.\H,0,2.6941338514,-1.4881601855,0.\H,0,0.1038438283,2.762823 6638,0.\H,0,0.4887174205,-2.7669068814,0.\H,0,-2.0057406772,-2.6668541 262,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-493.7477733\RMSD=3.194 e-09\Dipole=1.8105936,-0.4453941,0.\PG=CS [SG(C9H6O2)]\\@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 32.9 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 04:15:36 2007.