Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12346.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12347. 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 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- Hydroquinone_3812 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.421 -2.2576 0. O 1.2447 2.3594 0. C -0.8023 -1.1655 0. C 0.6082 1.2776 0. C 0.6069 -1.1621 0. C 1.3099 0.0555 0. C -1.5058 0.0559 0. C -0.8013 1.2761 0. H -0.9758 -3.0179 0. H 2.1257 2.354 0. H 1.1284 -2.042 0. H 2.3327 0.0438 0. H -2.5293 0.065 0. H -1.3209 2.1579 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2552 estimate D2E/DX2 ! ! R2 R(1,9) 0.8811 estimate D2E/DX2 ! ! R3 R(2,4) 1.2552 estimate D2E/DX2 ! ! R4 R(2,10) 0.881 estimate D2E/DX2 ! ! R5 R(3,5) 1.4092 estimate D2E/DX2 ! ! R6 R(3,7) 1.4095 estimate D2E/DX2 ! ! R7 R(4,6) 1.4092 estimate D2E/DX2 ! ! R8 R(4,8) 1.4095 estimate D2E/DX2 ! ! R9 R(5,6) 1.406 estimate D2E/DX2 ! ! R10 R(5,11) 1.0228 estimate D2E/DX2 ! ! R11 R(6,12) 1.0229 estimate D2E/DX2 ! ! R12 R(7,8) 1.409 estimate D2E/DX2 ! ! R13 R(7,13) 1.0235 estimate D2E/DX2 ! ! R14 R(8,14) 1.0235 estimate D2E/DX2 ! ! A1 A(3,1,9) 120.116 estimate D2E/DX2 ! ! A2 A(4,2,10) 120.1201 estimate D2E/DX2 ! ! A3 A(1,3,5) 119.6708 estimate D2E/DX2 ! ! A4 A(1,3,7) 120.5264 estimate D2E/DX2 ! ! A5 A(5,3,7) 119.8028 estimate D2E/DX2 ! ! A6 A(2,4,6) 119.6653 estimate D2E/DX2 ! ! A7 A(2,4,8) 120.5323 estimate D2E/DX2 ! ! A8 A(6,4,8) 119.8024 estimate D2E/DX2 ! ! A9 A(3,5,6) 120.1389 estimate D2E/DX2 ! ! A10 A(3,5,11) 120.5162 estimate D2E/DX2 ! ! A11 A(6,5,11) 119.3449 estimate D2E/DX2 ! ! A12 A(4,6,5) 120.136 estimate D2E/DX2 ! ! A13 A(4,6,12) 120.5188 estimate D2E/DX2 ! ! A14 A(5,6,12) 119.3453 estimate D2E/DX2 ! ! A15 A(3,7,8) 120.0584 estimate D2E/DX2 ! ! A16 A(3,7,13) 120.4504 estimate D2E/DX2 ! ! A17 A(8,7,13) 119.4912 estimate D2E/DX2 ! ! A18 A(4,8,7) 120.0616 estimate D2E/DX2 ! ! A19 A(4,8,14) 120.4477 estimate D2E/DX2 ! ! A20 A(7,8,14) 119.4907 estimate D2E/DX2 ! ! D1 D(9,1,3,5) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,3,7) 180.0 estimate D2E/DX2 ! ! D3 D(10,2,4,6) 0.0 estimate D2E/DX2 ! ! D4 D(10,2,4,8) 180.0 estimate D2E/DX2 ! ! D5 D(1,3,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(1,3,5,11) 0.0 estimate D2E/DX2 ! ! D7 D(7,3,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(7,3,5,11) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,3,7,13) 0.0 estimate D2E/DX2 ! ! D11 D(5,3,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(5,3,7,13) 180.0 estimate D2E/DX2 ! ! D13 D(2,4,6,5) 180.0 estimate D2E/DX2 ! ! D14 D(2,4,6,12) 0.0 estimate D2E/DX2 ! ! D15 D(8,4,6,5) 0.0 estimate D2E/DX2 ! ! D16 D(8,4,6,12) 180.0 estimate D2E/DX2 ! ! D17 D(2,4,8,7) 180.0 estimate D2E/DX2 ! ! D18 D(2,4,8,14) 0.0 estimate D2E/DX2 ! ! D19 D(6,4,8,7) 0.0 estimate D2E/DX2 ! ! D20 D(6,4,8,14) 180.0 estimate D2E/DX2 ! ! D21 D(3,5,6,4) 0.0 estimate D2E/DX2 ! ! D22 D(3,5,6,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,6,4) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0 estimate D2E/DX2 ! ! D25 D(3,7,8,4) 0.0 estimate D2E/DX2 ! ! D26 D(3,7,8,14) 180.0 estimate D2E/DX2 ! ! D27 D(13,7,8,4) 180.0 estimate D2E/DX2 ! ! D28 D(13,7,8,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.331289 0.000000 3 C 1.255178 4.076166 0.000000 4 C 4.076186 1.255159 2.821037 0.000000 5 C 2.304886 3.578792 1.409204 2.439700 0.000000 6 C 3.578861 2.304822 2.439719 1.409224 1.405973 7 C 2.315054 3.587668 1.409514 2.441628 2.438652 8 C 3.587626 2.315093 2.441600 1.409501 2.815643 9 H 0.881056 5.817729 1.860507 4.578250 2.439043 10 H 5.817726 0.881017 4.578216 1.860495 3.830106 11 H 2.558500 4.402936 2.120343 3.360112 1.022832 12 H 4.403034 2.558466 3.360153 2.120416 2.105369 13 H 2.573480 4.416712 2.120533 3.363674 3.367718 14 H 4.416634 2.573501 3.363619 2.120461 3.839116 6 7 8 9 10 6 C 0.000000 7 C 2.815700 0.000000 8 C 2.438653 1.408974 0.000000 9 H 3.830171 3.119158 4.297544 0.000000 10 H 2.438982 4.297564 3.119166 6.202952 0.000000 11 H 2.105338 3.367520 3.838428 2.319491 4.507707 12 H 1.022867 3.838519 3.367569 4.507791 2.319455 13 H 3.839212 1.023540 2.110153 3.452193 5.187345 14 H 3.367669 2.110117 1.023502 5.187292 3.452174 11 12 13 14 11 H 0.000000 12 H 2.408506 0.000000 13 H 4.221163 4.862046 0.000000 14 H 4.861916 4.221162 2.416705 0.000000 Framework group CS[SG(C6H6O2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.304508 1.339886 0.000000 2 8 0 2.285120 -1.372669 0.000000 3 6 0 -1.229198 0.692445 0.000000 4 6 0 1.199363 -0.742943 0.000000 5 6 0 -0.000000 1.381596 0.000000 6 6 0 1.210381 0.666238 0.000000 7 6 0 -1.242127 -0.717010 0.000000 8 6 0 -0.029163 -1.433896 0.000000 9 1 0 -2.290116 2.220824 0.000000 10 1 0 3.049891 -0.935272 0.000000 11 1 0 0.022116 2.404189 0.000000 12 1 0 2.095576 1.178766 0.000000 13 1 0 -2.129209 -1.227617 0.000000 14 1 0 -0.048691 -2.457211 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5838376 1.5594014 1.2189770 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4555347104 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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") 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') The electronic state of the initial guess is 1-A'. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -382.618898601 A.U. after 13 cycles Convg = 0.6013D-08 -V/T = 2.0060 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16519 -19.16519 -10.23146 -10.23145 -10.16944 Alpha occ. eigenvalues -- -10.16893 -10.16728 -10.16678 -1.10748 -1.10697 Alpha occ. eigenvalues -- -0.82770 -0.74114 -0.73650 -0.65964 -0.63292 Alpha occ. eigenvalues -- -0.57492 -0.55218 -0.48795 -0.45210 -0.42751 Alpha occ. eigenvalues -- -0.42036 -0.41185 -0.40963 -0.39716 -0.33838 Alpha occ. eigenvalues -- -0.32006 -0.29456 -0.23721 -0.17636 Alpha virt. eigenvalues -- 0.00563 0.05071 0.08883 0.09169 0.13012 Alpha virt. eigenvalues -- 0.17226 0.18515 0.19452 0.21358 0.26552 Alpha virt. eigenvalues -- 0.29063 0.32426 0.35420 0.36738 0.38792 Alpha virt. eigenvalues -- 0.49365 0.53000 0.54249 0.54943 0.55168 Alpha virt. eigenvalues -- 0.59975 0.61107 0.61159 0.63403 0.64308 Alpha virt. eigenvalues -- 0.64815 0.67105 0.67976 0.68327 0.76293 Alpha virt. eigenvalues -- 0.77398 0.78886 0.88127 0.88926 0.92024 Alpha virt. eigenvalues -- 0.92250 0.94613 0.95440 0.96552 0.96872 Alpha virt. eigenvalues -- 0.97901 0.99427 1.00097 1.05174 1.05887 Alpha virt. eigenvalues -- 1.16715 1.20497 1.20709 1.24517 1.27495 Alpha virt. eigenvalues -- 1.37311 1.38523 1.40349 1.41057 1.44218 Alpha virt. eigenvalues -- 1.46868 1.50823 1.51436 1.64923 1.70524 Alpha virt. eigenvalues -- 1.73434 1.74466 1.75516 1.84666 1.87614 Alpha virt. eigenvalues -- 1.90361 1.94311 1.94923 1.98656 2.05887 Alpha virt. eigenvalues -- 2.07720 2.07949 2.08229 2.11130 2.15047 Alpha virt. eigenvalues -- 2.23125 2.27103 2.30657 2.33730 2.43848 Alpha virt. eigenvalues -- 2.55101 2.55426 2.60529 2.63326 2.65970 Alpha virt. eigenvalues -- 2.67505 2.72585 2.75185 2.79443 2.83952 Alpha virt. eigenvalues -- 2.94181 2.99358 3.08184 3.26335 3.45545 Alpha virt. eigenvalues -- 3.97791 3.98106 4.13669 4.14143 4.35249 Alpha virt. eigenvalues -- 4.40451 4.49795 4.82465 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.585066 2 O -0.585039 3 C 0.328416 4 C 0.328420 5 C -0.210170 6 C -0.210152 7 C -0.168550 8 C -0.168574 9 H 0.408222 10 H 0.408219 11 H 0.103252 12 H 0.103257 13 H 0.123886 14 H 0.123880 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.176844 2 O -0.176820 3 C 0.328416 4 C 0.328420 5 C -0.106919 6 C -0.106894 7 C -0.044665 8 C -0.044695 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 911.4856 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2869 Y= 2.1771 Z= -0.0000 Tot= 2.5290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.123761000 RMS 0.033213036 Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01964 0.01966 0.01967 0.01967 0.01984 Eigenvalues --- 0.01984 0.01993 0.02236 0.02295 0.03607 Eigenvalues --- 0.03608 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22977 0.24000 Eigenvalues --- 0.25000 0.25000 0.40386 0.40621 0.43778 Eigenvalues --- 0.43784 0.43884 0.43889 0.44096 0.44104 Eigenvalues --- 0.44141 0.44488 0.76613 0.76626 0.81353 Eigenvalues --- 0.813601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=4.442D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.226D-01. Angle between NR and scaled steps= 11.45 degrees. Angle between quadratic step and forces= 14.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04258207 RMS(Int)= 0.00066637 Iteration 2 RMS(Cart)= 0.00097572 RMS(Int)= 0.00000777 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37194 0.12373 0.00000 0.11942 0.11942 2.49136 R2 1.66495 0.11090 0.00000 0.11216 0.11216 1.77712 R3 2.37191 0.12376 0.00000 0.11944 0.11944 2.49134 R4 1.66488 0.11097 0.00000 0.11222 0.11222 1.77710 R5 2.66301 -0.00137 0.00000 -0.00193 -0.00193 2.66108 R6 2.66360 -0.00720 0.00000 -0.01099 -0.01098 2.65262 R7 2.66305 -0.00140 0.00000 -0.00197 -0.00198 2.66107 R8 2.66357 -0.00720 0.00000 -0.01099 -0.01098 2.65259 R9 2.65690 -0.00735 0.00000 -0.01073 -0.01074 2.64616 R10 1.93287 0.05375 0.00000 0.08126 0.08126 2.01413 R11 1.93294 0.05372 0.00000 0.08121 0.08121 2.01415 R12 2.66258 -0.01012 0.00000 -0.01550 -0.01548 2.64709 R13 1.93421 0.05107 0.00000 0.07734 0.07734 2.01155 R14 1.93414 0.05111 0.00000 0.07739 0.07739 2.01153 A1 2.09642 -0.02025 0.00000 -0.05293 -0.05293 2.04349 A2 2.09649 -0.02021 0.00000 -0.05283 -0.05283 2.04367 A3 2.08865 0.01749 0.00000 0.03720 0.03720 2.12585 A4 2.10358 -0.00895 0.00000 -0.01875 -0.01875 2.08484 A5 2.09095 -0.00854 0.00000 -0.01846 -0.01846 2.07250 A6 2.08855 0.01754 0.00000 0.03731 0.03731 2.12587 A7 2.10369 -0.00902 0.00000 -0.01888 -0.01888 2.08481 A8 2.09095 -0.00853 0.00000 -0.01843 -0.01843 2.07251 A9 2.09682 0.00332 0.00000 0.00770 0.00768 2.10450 A10 2.10340 -0.00360 0.00000 -0.00892 -0.00891 2.09450 A11 2.08296 0.00028 0.00000 0.00122 0.00123 2.08419 A12 2.09677 0.00335 0.00000 0.00775 0.00773 2.10450 A13 2.10345 -0.00362 0.00000 -0.00896 -0.00895 2.09450 A14 2.08297 0.00027 0.00000 0.00120 0.00122 2.08418 A15 2.09541 0.00521 0.00000 0.01075 0.01077 2.10619 A16 2.10226 -0.00515 0.00000 -0.01202 -0.01203 2.09023 A17 2.08551 -0.00006 0.00000 0.00127 0.00125 2.08677 A18 2.09547 0.00518 0.00000 0.01068 0.01071 2.10618 A19 2.10221 -0.00514 0.00000 -0.01201 -0.01202 2.09019 A20 2.08551 -0.00004 0.00000 0.00133 0.00131 2.08682 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.123761 0.002500 NO RMS Force 0.033213 0.001667 NO Maximum Displacement 0.151932 0.010000 NO RMS Displacement 0.042140 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.469170 0.000000 3 C 1.318372 4.151194 0.000000 4 C 4.151204 1.318363 2.833037 0.000000 5 C 2.382814 3.651875 1.408181 2.439268 0.000000 6 C 3.651881 2.382811 2.439272 1.408176 1.400289 7 C 2.351248 3.631700 1.403705 2.436962 2.419626 8 C 3.631737 2.351208 2.436981 1.403691 2.795729 9 H 0.940410 5.972771 1.936854 4.666100 2.514454 10 H 5.972906 0.940399 4.666224 1.936939 3.902689 11 H 2.643347 4.513487 2.149446 3.398996 1.065831 12 H 4.513498 2.643364 3.399009 2.149456 2.136082 13 H 2.590032 4.484838 2.141700 3.395736 3.386522 14 H 4.484897 2.589937 3.395763 2.141654 3.860156 6 7 8 9 10 6 C 0.000000 7 C 2.795720 0.000000 8 C 2.419622 1.400780 0.000000 9 H 3.902536 3.190538 4.369209 0.000000 10 H 2.514612 4.369264 3.190557 6.361193 0.000000 11 H 2.136075 3.388692 3.861511 2.372277 4.603929 12 H 1.065844 3.861515 3.388699 4.603766 2.372464 13 H 3.860158 1.064467 2.136966 3.524801 5.293069 14 H 3.386490 2.136987 1.064455 5.293046 3.524713 11 12 13 14 11 H 0.000000 12 H 2.447225 0.000000 13 H 4.273942 4.925969 0.000000 14 H 4.925953 4.273913 2.451198 0.000000 Framework group CS[SG(C6H6O2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.332575 -1.428122 0.000000 2 8 0 -2.382499 1.343142 0.000000 3 6 0 1.210508 -0.735974 0.000000 4 6 0 -1.231901 0.699554 0.000000 5 6 0 1.207214 0.672203 0.000000 6 6 0 0.000000 1.381741 0.000000 7 6 0 -0.018630 -1.413917 0.000000 8 6 0 -1.226265 -0.704126 0.000000 9 1 0 3.136556 -0.940284 0.000000 10 1 0 -2.347594 2.282892 0.000000 11 1 0 2.128946 1.207371 0.000000 12 1 0 0.019159 2.447413 0.000000 13 1 0 -0.035014 -2.478258 0.000000 14 1 0 -2.148213 -1.236177 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6170227 1.4980880 1.1826653 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1564291394 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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") 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') 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) = -382.667551140 A.U. after 15 cycles Convg = 0.2887D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041840681 RMS 0.010737652 Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01964 0.01966 0.01967 0.01967 0.01984 Eigenvalues --- 0.01984 0.01993 0.02242 0.02304 0.03607 Eigenvalues --- 0.03608 0.15391 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.22000 0.22966 0.24166 Eigenvalues --- 0.25000 0.25049 0.40308 0.40661 0.43406 Eigenvalues --- 0.43781 0.43831 0.43887 0.44104 0.44112 Eigenvalues --- 0.44467 0.45982 0.72306 0.76619 0.79400 Eigenvalues --- 0.813561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.47274 -0.47274 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.03182598 RMS(Int)= 0.00251582 Iteration 2 RMS(Cart)= 0.00295320 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49136 0.04183 0.05645 0.00997 0.06642 2.55778 R2 1.77712 0.02724 0.05302 -0.01031 0.04272 1.81983 R3 2.49134 0.04184 0.05646 0.00997 0.06643 2.55777 R4 1.77710 0.02725 0.05305 -0.01033 0.04272 1.81982 R5 2.66108 -0.00519 -0.00091 -0.01606 -0.01698 2.64410 R6 2.65262 -0.00434 -0.00519 -0.00726 -0.01245 2.64017 R7 2.66107 -0.00518 -0.00094 -0.01599 -0.01693 2.64414 R8 2.65259 -0.00433 -0.00519 -0.00720 -0.01239 2.64020 R9 2.64616 -0.00463 -0.00508 -0.00821 -0.01329 2.63287 R10 2.01413 0.01638 0.03841 0.00126 0.03967 2.05380 R11 2.01415 0.01636 0.03839 0.00122 0.03961 2.05377 R12 2.64709 -0.00650 -0.00732 -0.01146 -0.01877 2.62832 R13 2.01155 0.01544 0.03656 0.00075 0.03731 2.04887 R14 2.01153 0.01544 0.03659 0.00074 0.03733 2.04886 A1 2.04349 -0.02006 -0.02502 -0.12756 -0.15258 1.89091 A2 2.04367 -0.02013 -0.02497 -0.12829 -0.15327 1.89040 A3 2.12585 0.00681 0.01759 0.00865 0.02624 2.15209 A4 2.08484 -0.00647 -0.00886 -0.02241 -0.03128 2.05356 A5 2.07250 -0.00034 -0.00872 0.01376 0.00503 2.07753 A6 2.12587 0.00677 0.01764 0.00836 0.02600 2.15186 A7 2.08481 -0.00642 -0.00893 -0.02205 -0.03098 2.05383 A8 2.07251 -0.00035 -0.00871 0.01370 0.00498 2.07750 A9 2.10450 0.00007 0.00363 -0.00616 -0.00254 2.10196 A10 2.09450 -0.00069 -0.00421 0.00249 -0.00172 2.09278 A11 2.08419 0.00062 0.00058 0.00367 0.00426 2.08845 A12 2.10450 0.00005 0.00365 -0.00630 -0.00266 2.10184 A13 2.09450 -0.00069 -0.00423 0.00253 -0.00169 2.09281 A14 2.08418 0.00064 0.00057 0.00377 0.00435 2.08853 A15 2.10619 0.00028 0.00509 -0.00759 -0.00249 2.10370 A16 2.09023 -0.00174 -0.00569 -0.00382 -0.00951 2.08072 A17 2.08677 0.00147 0.00059 0.01141 0.01200 2.09877 A18 2.10618 0.00029 0.00506 -0.00741 -0.00233 2.10384 A19 2.09019 -0.00174 -0.00568 -0.00376 -0.00944 2.08074 A20 2.08682 0.00144 0.00062 0.01116 0.01178 2.09860 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.041841 0.002500 NO RMS Force 0.010738 0.001667 NO Maximum Displacement 0.153618 0.010000 NO RMS Displacement 0.032890 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.514248 0.000000 3 C 1.353520 4.162981 0.000000 4 C 4.162977 1.353515 2.810607 0.000000 5 C 2.422729 3.681240 1.399197 2.423535 0.000000 6 C 3.681379 2.422593 2.423598 1.399218 1.393255 7 C 2.353654 3.634608 1.397117 2.421026 2.409804 8 C 3.634408 2.353855 2.420913 1.397134 2.782903 9 H 0.963014 5.931042 1.892019 4.586618 2.438265 10 H 5.930536 0.963007 4.586099 1.891677 3.820162 11 H 2.690972 4.566652 2.157629 3.405060 1.086824 12 H 4.566823 2.690766 3.405115 2.157654 2.149675 13 H 2.567124 4.503866 2.146205 3.403794 3.390495 14 H 4.503562 2.567468 3.403638 2.146234 3.867105 6 7 8 9 10 6 C 0.000000 7 C 2.783059 0.000000 8 C 2.409812 1.390849 0.000000 9 H 3.820872 3.153217 4.310608 0.000000 10 H 2.437545 4.310407 3.153112 6.210613 0.000000 11 H 2.149637 3.397242 3.869712 2.290480 4.535910 12 H 1.086806 3.869851 3.397253 4.536696 2.289673 13 H 3.867265 1.084213 2.151596 3.506306 5.264611 14 H 3.390517 2.151488 1.084208 5.264679 3.506513 11 12 13 14 11 H 0.000000 12 H 2.468934 0.000000 13 H 4.290816 4.954049 0.000000 14 H 4.953906 4.290858 2.483101 0.000000 Framework group CS[SG(C6H6O2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.421892 1.319948 0.000000 2 8 0 2.342677 -1.455987 0.000000 3 6 0 -1.219715 0.698026 0.000000 4 6 0 1.208717 -0.716977 -0.000000 5 6 0 -0.000000 1.383625 0.000000 6 6 0 1.203831 0.682233 0.000000 7 6 0 -1.212243 -0.699071 0.000000 8 6 0 -0.010494 -1.399258 -0.000000 9 1 0 -2.271029 2.271072 0.000000 10 1 0 3.095334 -0.855247 0.000000 11 1 0 0.010761 2.470395 0.000000 12 1 0 2.143993 1.227433 0.000000 13 1 0 -2.155683 -1.233336 0.000000 14 1 0 -0.010231 -2.483467 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6293335 1.4888417 1.1774347 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1431824977 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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") 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') 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) = -382.677247843 A.U. after 15 cycles Convg = 0.3740D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016341914 RMS 0.003323455 Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.65D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01964 0.01966 0.01967 0.01967 0.01984 Eigenvalues --- 0.01984 0.01993 0.02241 0.02302 0.03607 Eigenvalues --- 0.03608 0.15835 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.17246 0.22000 0.22968 0.24081 Eigenvalues --- 0.25000 0.25467 0.40128 0.40610 0.41471 Eigenvalues --- 0.43781 0.43833 0.43887 0.44104 0.44185 Eigenvalues --- 0.44757 0.45981 0.57953 0.76619 0.80136 Eigenvalues --- 0.813561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.84878 0.31704 -0.16582 Cosine: 0.992 > 0.840 Length: 0.714 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00849402 RMS(Int)= 0.00002228 Iteration 2 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55778 0.01631 0.00976 0.01009 0.01984 2.57763 R2 1.81983 0.00644 0.01214 -0.00383 0.00831 1.82815 R3 2.55777 0.01634 0.00976 0.01012 0.01988 2.57765 R4 1.81982 0.00644 0.01215 -0.00384 0.00831 1.82813 R5 2.64410 -0.00122 0.00225 -0.00579 -0.00355 2.64055 R6 2.64017 0.00271 0.00006 0.00461 0.00467 2.64484 R7 2.64414 -0.00123 0.00223 -0.00580 -0.00357 2.64057 R8 2.64020 0.00268 0.00005 0.00455 0.00461 2.64481 R9 2.63287 0.00288 0.00023 0.00446 0.00469 2.63756 R10 2.05380 0.00149 0.00747 -0.00410 0.00338 2.05718 R11 2.05377 0.00151 0.00748 -0.00407 0.00340 2.05717 R12 2.62832 0.00035 0.00027 -0.00042 -0.00014 2.62818 R13 2.04887 0.00098 0.00718 -0.00485 0.00233 2.05119 R14 2.04886 0.00099 0.00719 -0.00485 0.00234 2.05120 A1 1.89091 0.00376 0.01430 -0.00131 0.01299 1.90389 A2 1.89040 0.00385 0.01442 -0.00099 0.01343 1.90383 A3 2.15209 -0.00112 0.00220 -0.00602 -0.00382 2.14828 A4 2.05356 0.00101 0.00162 0.00045 0.00207 2.05563 A5 2.07753 0.00011 -0.00382 0.00557 0.00175 2.07928 A6 2.15186 -0.00106 0.00226 -0.00588 -0.00363 2.14823 A7 2.05383 0.00093 0.00155 0.00029 0.00185 2.05567 A8 2.07750 0.00013 -0.00381 0.00559 0.00178 2.07928 A9 2.10196 0.00008 0.00166 -0.00224 -0.00058 2.10138 A10 2.09278 0.00020 -0.00122 0.00295 0.00174 2.09452 A11 2.08845 -0.00028 -0.00044 -0.00072 -0.00116 2.08729 A12 2.10184 0.00012 0.00168 -0.00210 -0.00042 2.10142 A13 2.09281 0.00018 -0.00123 0.00290 0.00168 2.09449 A14 2.08853 -0.00030 -0.00046 -0.00081 -0.00126 2.08727 A15 2.10370 -0.00019 0.00216 -0.00334 -0.00118 2.10253 A16 2.08072 -0.00073 -0.00056 -0.00347 -0.00403 2.07669 A17 2.09877 0.00092 -0.00161 0.00681 0.00520 2.10397 A18 2.10384 -0.00024 0.00213 -0.00349 -0.00135 2.10249 A19 2.08074 -0.00073 -0.00057 -0.00347 -0.00404 2.07670 A20 2.09860 0.00097 -0.00156 0.00696 0.00540 2.10399 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016342 0.002500 NO RMS Force 0.003323 0.001667 NO Maximum Displacement 0.037813 0.010000 NO RMS Displacement 0.008497 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.535038 0.000000 3 C 1.364021 4.173004 0.000000 4 C 4.172987 1.364036 2.809975 0.000000 5 C 2.427766 3.690472 1.397318 2.423757 0.000000 6 C 3.690444 2.427761 2.423714 1.397329 1.395735 7 C 2.366197 3.646500 1.399589 2.422141 2.411554 8 C 3.646493 2.366226 2.422181 1.399572 2.785119 9 H 0.967413 5.961928 1.912948 4.607517 2.456582 10 H 5.961835 0.967405 4.607434 1.912910 3.842027 11 H 2.693824 4.575276 2.158479 3.406220 1.088611 12 H 4.575259 2.693770 3.406175 2.158469 2.152616 13 H 2.574193 4.520190 2.146948 3.408496 3.391097 14 H 4.520179 2.574251 3.408541 2.146944 3.870533 6 7 8 9 10 6 C 0.000000 7 C 2.785062 0.000000 8 C 2.411547 1.390773 0.000000 9 H 3.842108 3.174043 4.332514 0.000000 10 H 2.456491 4.332442 3.174019 6.252559 0.000000 11 H 2.152632 3.401322 3.873708 2.304508 4.556253 12 H 1.088606 3.873647 3.401299 4.556351 2.304367 13 H 3.870472 1.085444 2.155694 3.519350 5.289679 14 H 3.391102 2.155709 1.085448 5.289739 3.519381 11 12 13 14 11 H 0.000000 12 H 2.470901 0.000000 13 H 4.292960 4.959036 0.000000 14 H 4.959101 4.292948 2.494193 0.000000 Framework group CS[SG(C6H6O2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.351340 -1.461496 0.000000 2 8 0 -2.427221 1.331709 0.000000 3 6 0 1.207288 -0.718732 0.000000 4 6 0 -1.218671 0.699253 0.000000 5 6 0 1.204997 0.678585 0.000000 6 6 0 0.000000 1.382898 0.000000 7 6 0 -0.014112 -1.402128 0.000000 8 6 0 -1.214822 -0.700313 0.000000 9 1 0 3.114486 -0.866941 0.000000 10 1 0 -2.283517 2.288381 0.000000 11 1 0 2.146800 1.224552 0.000000 12 1 0 0.013569 2.471419 0.000000 13 1 0 -0.009519 -2.487563 0.000000 14 1 0 -2.162852 -1.228930 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6219650 1.4794616 1.1712409 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2917897019 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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") 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') 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) = -382.677873408 A.U. after 15 cycles Convg = 0.3884D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006572555 RMS 0.001252402 Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.93D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01964 0.01966 0.01967 0.01967 0.01984 Eigenvalues --- 0.01984 0.01993 0.02241 0.02301 0.03607 Eigenvalues --- 0.03608 0.15644 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.17804 0.22001 0.22969 0.23139 Eigenvalues --- 0.25000 0.25651 0.40378 0.40607 0.41537 Eigenvalues --- 0.43781 0.43834 0.43887 0.44104 0.44234 Eigenvalues --- 0.44931 0.46657 0.53202 0.76619 0.79924 Eigenvalues --- 0.813561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.70453 -0.57889 -0.17410 0.04845 Cosine: 1.000 > 0.710 Length: 1.162 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00346672 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57763 0.00657 0.01654 0.00122 0.01776 2.59538 R2 1.82815 0.00176 0.00579 0.00025 0.00604 1.83419 R3 2.57765 0.00656 0.01657 0.00116 0.01773 2.59538 R4 1.82813 0.00178 0.00579 0.00030 0.00609 1.83422 R5 2.64055 -0.00060 -0.00454 0.00115 -0.00339 2.63716 R6 2.64484 0.00033 0.00226 -0.00133 0.00093 2.64577 R7 2.64057 -0.00060 -0.00455 0.00117 -0.00338 2.63719 R8 2.64481 0.00035 0.00222 -0.00121 0.00101 2.64582 R9 2.63756 0.00101 0.00215 0.00136 0.00351 2.64106 R10 2.05718 0.00014 0.00343 -0.00174 0.00169 2.05886 R11 2.05717 0.00014 0.00344 -0.00177 0.00167 2.05884 R12 2.62818 -0.00032 -0.00171 -0.00040 -0.00211 2.62607 R13 2.05119 0.00009 0.00258 -0.00123 0.00135 2.05255 R14 2.05120 0.00008 0.00259 -0.00125 0.00134 2.05254 A1 1.90389 -0.00011 -0.00746 0.00118 -0.00628 1.89762 A2 1.90383 -0.00010 -0.00724 0.00107 -0.00617 1.89766 A3 2.14828 0.00002 -0.00119 0.00130 0.00011 2.14838 A4 2.05563 -0.00065 -0.00156 -0.00400 -0.00557 2.05006 A5 2.07928 0.00063 0.00276 0.00270 0.00546 2.08474 A6 2.14823 0.00001 -0.00110 0.00117 0.00007 2.14831 A7 2.05567 -0.00064 -0.00168 -0.00382 -0.00550 2.05018 A8 2.07928 0.00062 0.00277 0.00265 0.00542 2.08470 A9 2.10138 -0.00034 -0.00110 -0.00165 -0.00276 2.09862 A10 2.09452 0.00032 0.00144 0.00169 0.00313 2.09765 A11 2.08729 0.00002 -0.00034 -0.00004 -0.00037 2.08692 A12 2.10142 -0.00037 -0.00100 -0.00195 -0.00295 2.09847 A13 2.09449 0.00033 0.00140 0.00184 0.00324 2.09773 A14 2.08727 0.00003 -0.00040 0.00011 -0.00029 2.08698 A15 2.10253 -0.00029 -0.00166 -0.00103 -0.00269 2.09983 A16 2.07669 -0.00014 -0.00345 0.00133 -0.00212 2.07457 A17 2.10397 0.00043 0.00511 -0.00030 0.00481 2.10878 A18 2.10249 -0.00026 -0.00177 -0.00071 -0.00247 2.10002 A19 2.07670 -0.00014 -0.00345 0.00134 -0.00211 2.07459 A20 2.10399 0.00040 0.00522 -0.00063 0.00459 2.10858 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006573 0.002500 NO RMS Force 0.001252 0.001667 YES Maximum Displacement 0.012914 0.010000 NO RMS Displacement 0.003465 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.546567 0.000000 3 C 1.373419 4.175411 0.000000 4 C 4.175414 1.373415 2.803139 0.000000 5 C 2.434493 3.698399 1.395525 2.421764 0.000000 6 C 3.698492 2.434457 2.421853 1.395543 1.397590 7 C 2.370635 3.650827 1.400081 2.419923 2.414290 8 C 3.650675 2.370737 2.419774 1.400106 2.787548 9 H 0.970611 5.972141 1.919446 4.607971 2.459708 10 H 5.972179 0.970627 4.608004 1.919481 3.847026 11 H 2.701327 4.584054 2.159516 3.405227 1.089504 12 H 4.584131 2.701335 3.405299 2.159571 2.154839 13 H 2.571674 4.527222 2.146664 3.409396 3.392360 14 H 4.526991 2.571851 3.409202 2.146698 3.873624 6 7 8 9 10 6 C 0.000000 7 C 2.787751 0.000000 8 C 2.414297 1.389659 0.000000 9 H 3.847071 3.178719 4.336338 0.000000 10 H 2.459677 4.336523 3.178827 6.260556 0.000000 11 H 2.154807 3.405195 3.877031 2.307847 4.561626 12 H 1.089492 3.877221 3.405229 4.561662 2.307857 13 H 3.873830 1.086160 2.158181 3.519131 5.296581 14 H 3.392381 2.158055 1.086157 5.296338 3.519316 11 12 13 14 11 H 0.000000 12 H 2.473010 0.000000 13 H 4.294629 4.963266 0.000000 14 H 4.963074 4.294702 2.502581 0.000000 Framework group CS[SG(C6H6O2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.433906 1.331632 0.000000 2 8 0 2.355153 -1.466460 -0.000000 3 6 0 -1.215035 0.698677 0.000000 4 6 0 1.205269 -0.715436 -0.000000 5 6 0 0.000000 1.385104 -0.000000 6 6 0 1.206747 0.680106 -0.000000 7 6 0 -1.214613 -0.701404 0.000000 8 6 0 -0.014718 -1.402405 0.000000 9 1 0 -2.286801 2.291031 -0.000000 10 1 0 3.118737 -0.867247 -0.000000 11 1 0 0.013740 2.474521 -0.000000 12 1 0 2.149031 1.227000 -0.000000 13 1 0 -2.165679 -1.226015 0.000000 14 1 0 -0.004893 -2.488518 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6101133 1.4756566 1.1683418 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8159554804 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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") 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') SCF Done: E(RB+HF-LYP) = -382.678005207 A.U. after 14 cycles Convg = 0.3027D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001194647 RMS 0.000262912 Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.25D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01964 0.01966 0.01967 0.01967 0.01984 Eigenvalues --- 0.01984 0.01993 0.02239 0.02298 0.03607 Eigenvalues --- 0.03608 0.15463 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.17898 0.21972 0.22107 0.22973 Eigenvalues --- 0.25000 0.25629 0.40320 0.40590 0.40889 Eigenvalues --- 0.43781 0.43837 0.43886 0.44020 0.44105 Eigenvalues --- 0.44275 0.45836 0.52418 0.76619 0.79149 Eigenvalues --- 0.813561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.13541 -0.12816 -0.01333 -0.00849 0.01458 Cosine: 0.884 > 0.500 Length: 0.996 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00060432 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59538 -0.00021 0.00040 0.00023 0.00063 2.59602 R2 1.83419 -0.00116 -0.00102 -0.00031 -0.00133 1.83286 R3 2.59538 -0.00021 0.00040 0.00023 0.00063 2.59601 R4 1.83422 -0.00119 -0.00101 -0.00036 -0.00137 1.83285 R5 2.63716 -0.00012 -0.00035 -0.00005 -0.00040 2.63676 R6 2.64577 -0.00005 0.00040 -0.00045 -0.00005 2.64572 R7 2.63719 -0.00013 -0.00035 -0.00009 -0.00044 2.63675 R8 2.64582 -0.00009 0.00041 -0.00056 -0.00015 2.64566 R9 2.64106 0.00018 0.00075 -0.00006 0.00069 2.64175 R10 2.05886 -0.00060 -0.00117 -0.00016 -0.00133 2.05753 R11 2.05884 -0.00059 -0.00117 -0.00013 -0.00130 2.05754 R12 2.62607 0.00023 0.00005 0.00047 0.00053 2.62660 R13 2.05255 -0.00047 -0.00115 0.00012 -0.00103 2.05151 R14 2.05254 -0.00047 -0.00116 0.00014 -0.00102 2.05152 A1 1.89762 0.00019 0.00094 0.00035 0.00129 1.89891 A2 1.89766 0.00017 0.00096 0.00023 0.00119 1.89885 A3 2.14838 -0.00010 -0.00072 0.00039 -0.00033 2.14805 A4 2.05006 -0.00002 -0.00028 -0.00011 -0.00039 2.04968 A5 2.08474 0.00012 0.00099 -0.00027 0.00072 2.08545 A6 2.14831 -0.00007 -0.00072 0.00054 -0.00018 2.14813 A7 2.05018 -0.00007 -0.00027 -0.00034 -0.00061 2.04957 A8 2.08470 0.00014 0.00099 -0.00020 0.00079 2.08548 A9 2.09862 -0.00008 -0.00047 -0.00000 -0.00048 2.09814 A10 2.09765 0.00005 0.00058 -0.00021 0.00037 2.09802 A11 2.08692 0.00003 -0.00010 0.00022 0.00011 2.08703 A12 2.09847 -0.00003 -0.00050 0.00026 -0.00024 2.09823 A13 2.09773 0.00002 0.00059 -0.00035 0.00025 2.09798 A14 2.08698 0.00000 -0.00009 0.00009 -0.00001 2.08698 A15 2.09983 -0.00005 -0.00052 0.00027 -0.00025 2.09959 A16 2.07457 0.00002 -0.00008 -0.00000 -0.00009 2.07448 A17 2.10878 0.00002 0.00060 -0.00027 0.00033 2.10912 A18 2.10002 -0.00010 -0.00049 -0.00005 -0.00054 2.09948 A19 2.07459 0.00003 -0.00008 -0.00003 -0.00011 2.07448 A20 2.10858 0.00008 0.00057 0.00008 0.00065 2.10923 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001195 0.002500 YES RMS Force 0.000263 0.001667 YES Maximum Displacement 0.002520 0.010000 YES RMS Displacement 0.000604 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3734 -DE/DX = -0.0002 ! ! R2 R(1,9) 0.9706 -DE/DX = -0.0012 ! ! R3 R(2,4) 1.3734 -DE/DX = -0.0002 ! ! R4 R(2,10) 0.9706 -DE/DX = -0.0012 ! ! R5 R(3,5) 1.3955 -DE/DX = -0.0001 ! ! R6 R(3,7) 1.4001 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3955 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.4001 -DE/DX = -0.0001 ! ! R9 R(5,6) 1.3976 -DE/DX = 0.0002 ! ! R10 R(5,11) 1.0895 -DE/DX = -0.0006 ! ! R11 R(6,12) 1.0895 -DE/DX = -0.0006 ! ! R12 R(7,8) 1.3897 -DE/DX = 0.0002 ! ! R13 R(7,13) 1.0862 -DE/DX = -0.0005 ! ! R14 R(8,14) 1.0862 -DE/DX = -0.0005 ! ! A1 A(3,1,9) 108.7254 -DE/DX = 0.0002 ! ! A2 A(4,2,10) 108.7277 -DE/DX = 0.0002 ! ! A3 A(1,3,5) 123.0933 -DE/DX = -0.0001 ! ! A4 A(1,3,7) 117.4599 -DE/DX = 0.0 ! ! A5 A(5,3,7) 119.4467 -DE/DX = 0.0001 ! ! A6 A(2,4,6) 123.0891 -DE/DX = -0.0001 ! ! A7 A(2,4,8) 117.4666 -DE/DX = -0.0001 ! ! A8 A(6,4,8) 119.4444 -DE/DX = 0.0001 ! ! A9 A(3,5,6) 120.242 -DE/DX = -0.0001 ! ! A10 A(3,5,11) 120.1866 -DE/DX = 0.0 ! ! A11 A(6,5,11) 119.5715 -DE/DX = 0.0 ! ! A12 A(4,6,5) 120.2333 -DE/DX = 0.0 ! ! A13 A(4,6,12) 120.1912 -DE/DX = 0.0 ! ! A14 A(5,6,12) 119.5754 -DE/DX = 0.0 ! ! A15 A(3,7,8) 120.3115 -DE/DX = 0.0 ! ! A16 A(3,7,13) 118.864 -DE/DX = 0.0 ! ! A17 A(8,7,13) 120.8244 -DE/DX = 0.0 ! ! A18 A(4,8,7) 120.322 -DE/DX = -0.0001 ! ! A19 A(4,8,14) 118.8654 -DE/DX = 0.0 ! ! A20 A(7,8,14) 120.8126 -DE/DX = 0.0001 ! ! D1 D(9,1,3,5) 0.0 -DE/DX = 0.0 ! ! D2 D(9,1,3,7) 180.0 -DE/DX = 0.0 ! ! D3 D(10,2,4,6) 0.0 -DE/DX = 0.0 ! ! D4 D(10,2,4,8) 180.0 -DE/DX = 0.0 ! ! D5 D(1,3,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(1,3,5,11) 0.0 -DE/DX = 0.0 ! ! D7 D(7,3,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(7,3,5,11) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(1,3,7,13) 0.0 -DE/DX = 0.0 ! ! D11 D(5,3,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(5,3,7,13) 180.0 -DE/DX = 0.0 ! ! D13 D(2,4,6,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,4,6,12) 0.0 -DE/DX = 0.0 ! ! D15 D(8,4,6,5) 0.0 -DE/DX = 0.0 ! ! D16 D(8,4,6,12) 180.0 -DE/DX = 0.0 ! ! D17 D(2,4,8,7) 180.0 -DE/DX = 0.0 ! ! D18 D(2,4,8,14) 0.0 -DE/DX = 0.0 ! ! D19 D(6,4,8,7) 0.0 -DE/DX = 0.0 ! ! D20 D(6,4,8,14) 180.0 -DE/DX = 0.0 ! ! D21 D(3,5,6,4) 0.0 -DE/DX = 0.0 ! ! D22 D(3,5,6,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,4) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D25 D(3,7,8,4) 0.0 -DE/DX = 0.0 ! ! D26 D(3,7,8,14) 180.0 -DE/DX = 0.0 ! ! D27 D(13,7,8,4) 180.0 -DE/DX = 0.0 ! ! D28 D(13,7,8,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.546567 0.000000 3 C 1.373419 4.175411 0.000000 4 C 4.175414 1.373415 2.803139 0.000000 5 C 2.434493 3.698399 1.395525 2.421764 0.000000 6 C 3.698492 2.434457 2.421853 1.395543 1.397590 7 C 2.370635 3.650827 1.400081 2.419923 2.414290 8 C 3.650675 2.370737 2.419774 1.400106 2.787548 9 H 0.970611 5.972141 1.919446 4.607971 2.459708 10 H 5.972179 0.970627 4.608004 1.919481 3.847026 11 H 2.701327 4.584054 2.159516 3.405227 1.089504 12 H 4.584131 2.701335 3.405299 2.159571 2.154839 13 H 2.571674 4.527222 2.146664 3.409396 3.392360 14 H 4.526991 2.571851 3.409202 2.146698 3.873624 6 7 8 9 10 6 C 0.000000 7 C 2.787751 0.000000 8 C 2.414297 1.389659 0.000000 9 H 3.847071 3.178719 4.336338 0.000000 10 H 2.459677 4.336523 3.178827 6.260556 0.000000 11 H 2.154807 3.405195 3.877031 2.307847 4.561626 12 H 1.089492 3.877221 3.405229 4.561662 2.307857 13 H 3.873830 1.086160 2.158181 3.519131 5.296581 14 H 3.392381 2.158055 1.086157 5.296338 3.519316 11 12 13 14 11 H 0.000000 12 H 2.473010 0.000000 13 H 4.294629 4.963266 0.000000 14 H 4.963074 4.294702 2.502581 0.000000 Framework group CS[SG(C6H6O2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.433906 1.331632 0.000000 2 8 0 2.355153 -1.466460 -0.000000 3 6 0 -1.215035 0.698677 0.000000 4 6 0 1.205269 -0.715436 -0.000000 5 6 0 -0.000000 1.385104 -0.000000 6 6 0 1.206747 0.680106 -0.000000 7 6 0 -1.214613 -0.701404 0.000000 8 6 0 -0.014718 -1.402405 0.000000 9 1 0 -2.286801 2.291031 0.000000 10 1 0 3.118737 -0.867247 -0.000000 11 1 0 0.013740 2.474521 -0.000000 12 1 0 2.149031 1.227000 -0.000000 13 1 0 -2.165679 -1.226015 0.000000 14 1 0 -0.004893 -2.488518 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6101133 1.4756566 1.1683418 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17316 -19.17316 -10.24208 -10.24207 -10.19257 Alpha occ. eigenvalues -- -10.19204 -10.18545 -10.18488 -1.05218 -1.05121 Alpha occ. eigenvalues -- -0.84398 -0.74908 -0.72833 -0.62735 -0.61104 Alpha occ. eigenvalues -- -0.54648 -0.52846 -0.48626 -0.44828 -0.42485 Alpha occ. eigenvalues -- -0.40929 -0.40353 -0.39960 -0.38158 -0.35818 Alpha occ. eigenvalues -- -0.33779 -0.30210 -0.25163 -0.19915 Alpha virt. eigenvalues -- -0.00210 0.02973 0.06712 0.07111 0.09642 Alpha virt. eigenvalues -- 0.14846 0.16632 0.17532 0.19491 0.23897 Alpha virt. eigenvalues -- 0.24502 0.30525 0.34410 0.35301 0.35935 Alpha virt. eigenvalues -- 0.50173 0.52086 0.52342 0.54344 0.55970 Alpha virt. eigenvalues -- 0.58453 0.59808 0.59928 0.60460 0.62623 Alpha virt. eigenvalues -- 0.63077 0.66177 0.66494 0.68341 0.73898 Alpha virt. eigenvalues -- 0.77010 0.77198 0.83274 0.83778 0.86203 Alpha virt. eigenvalues -- 0.88614 0.91072 0.92463 0.92533 0.94570 Alpha virt. eigenvalues -- 0.97656 0.98806 0.99970 1.03562 1.05256 Alpha virt. eigenvalues -- 1.15620 1.17696 1.20109 1.22911 1.24023 Alpha virt. eigenvalues -- 1.30926 1.32173 1.35076 1.39288 1.45379 Alpha virt. eigenvalues -- 1.45670 1.45902 1.50946 1.66459 1.67521 Alpha virt. eigenvalues -- 1.72474 1.75004 1.76221 1.81747 1.85249 Alpha virt. eigenvalues -- 1.87451 1.90991 1.92894 1.96033 1.98413 Alpha virt. eigenvalues -- 1.99525 2.05614 2.07058 2.12014 2.14617 Alpha virt. eigenvalues -- 2.23948 2.26011 2.30811 2.31358 2.37033 Alpha virt. eigenvalues -- 2.43831 2.45796 2.50464 2.52248 2.59883 Alpha virt. eigenvalues -- 2.65217 2.66131 2.66876 2.73037 2.82526 Alpha virt. eigenvalues -- 2.90191 2.93178 2.97147 3.15211 3.42404 Alpha virt. eigenvalues -- 3.92007 3.95789 4.09292 4.11743 4.26896 Alpha virt. eigenvalues -- 4.33153 4.46152 4.79490 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.649736 2 O -0.649745 3 C 0.346832 4 C 0.346857 5 C -0.198900 6 C -0.198872 7 C -0.163418 8 C -0.163466 9 H 0.404434 10 H 0.404437 11 H 0.118859 12 H 0.118875 13 H 0.141930 14 H 0.141912 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.245303 2 O -0.245308 3 C 0.346832 4 C 0.346857 5 C -0.080041 6 C -0.079997 7 C -0.021487 8 C -0.021554 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 950.1170 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3541 Y= 2.3175 Z= 0.0000 Tot= 2.6841 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H6O2\MILO\20-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Hydroquinone_3812\\0,1\O,-1.4542845419 ,-2.362667794,0.\O,1.3190714084,2.4407578642,0.\C,-0.7091933897,-1.208 9270678,0.\C,0.6924064263,1.2186445513,0.\C,0.6863197923,-1.2031113267 ,0.\C,1.3851824651,0.0071986176,0.\C,-1.4025683358,0.0074029029,0.\C,- 0.7076774162,1.210846883,0.\H,-0.8511250894,-3.1231182731,0.\H,2.27923 72292,2.2986340025,0.\H,1.2380613184,-2.1425798018,0.\H,2.4746436869,- 0.0009353807,0.\H,-2.4886169169,-0.0081693907,0.\H,-1.2373124127,2.159 1209201,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-382.6780052\RMSD=3 .027e-09\RMSF=4.698e-04\Dipole=0.9145333,-0.5279866,0.\PG=CS [SG(C6H6O 2)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 16:17:26 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12346.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13014. 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 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------- Hydroquinone_3812 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-1.4542845419,-2.362667794,0. O,0,1.3190714084,2.4407578642,0. C,0,-0.7091933897,-1.2089270678,0. C,0,0.6924064263,1.2186445513,0. C,0,0.6863197923,-1.2031113267,0. C,0,1.3851824651,0.0071986176,0. C,0,-1.4025683358,0.0074029029,0. C,0,-0.7076774162,1.210846883,0. H,0,-0.8511250894,-3.1231182731,0. H,0,2.2792372292,2.2986340025,0. H,0,1.2380613184,-2.1425798018,0. H,0,2.4746436869,-0.0009353807,0. H,0,-2.4886169169,-0.0081693907,0. H,0,-1.2373124127,2.1591209201,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.546567 0.000000 3 C 1.373419 4.175411 0.000000 4 C 4.175414 1.373415 2.803139 0.000000 5 C 2.434493 3.698399 1.395525 2.421764 0.000000 6 C 3.698492 2.434457 2.421853 1.395543 1.397590 7 C 2.370635 3.650827 1.400081 2.419923 2.414290 8 C 3.650675 2.370737 2.419774 1.400106 2.787548 9 H 0.970611 5.972141 1.919446 4.607971 2.459708 10 H 5.972179 0.970627 4.608004 1.919481 3.847026 11 H 2.701327 4.584054 2.159516 3.405227 1.089504 12 H 4.584131 2.701335 3.405299 2.159571 2.154839 13 H 2.571674 4.527222 2.146664 3.409396 3.392360 14 H 4.526991 2.571851 3.409202 2.146698 3.873624 6 7 8 9 10 6 C 0.000000 7 C 2.787751 0.000000 8 C 2.414297 1.389659 0.000000 9 H 3.847071 3.178719 4.336338 0.000000 10 H 2.459677 4.336523 3.178827 6.260556 0.000000 11 H 2.154807 3.405195 3.877031 2.307847 4.561626 12 H 1.089492 3.877221 3.405229 4.561662 2.307857 13 H 3.873830 1.086160 2.158181 3.519131 5.296581 14 H 3.392381 2.158055 1.086157 5.296338 3.519316 11 12 13 14 11 H 0.000000 12 H 2.473010 0.000000 13 H 4.294629 4.963266 0.000000 14 H 4.963074 4.294702 2.502581 0.000000 Framework group CS[SG(C6H6O2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.433906 1.331632 -0.000000 2 8 0 2.355153 -1.466460 -0.000000 3 6 0 -1.215035 0.698677 0.000000 4 6 0 1.205269 -0.715436 -0.000000 5 6 0 0.000000 1.385104 0.000000 6 6 0 1.206747 0.680106 -0.000000 7 6 0 -1.214613 -0.701404 0.000000 8 6 0 -0.014718 -1.402405 0.000000 9 1 0 -2.286801 2.291031 0.000000 10 1 0 3.118737 -0.867247 0.000000 11 1 0 0.013740 2.474521 0.000000 12 1 0 2.149031 1.227000 -0.000000 13 1 0 -2.165679 -1.226015 0.000000 14 1 0 -0.004893 -2.488518 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6101133 1.4756566 1.1683418 102 basis functions, 156 primitive gaussians, 102 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8159554804 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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") 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') SCF Done: E(RPBE+HF-PBE) = -380.182806096 A.U. after 11 cycles Convg = 0.2402D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 102 NOA= 29 NOB= 29 NVA= 73 NVB= 73 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 238.3687 Anisotropy = 39.0384 XX= 252.3235 YX= -20.0053 ZX= 0.0000 XY= -32.8675 YY= 206.4955 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 256.2871 Eigenvalues: 194.4247 256.2871 264.3942 2 O Isotropic = 238.3417 Anisotropy = 38.9992 XX= 240.1580 YX= -39.6756 ZX= -0.0000 XY= -26.8663 YY= 218.5674 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 256.2996 Eigenvalues: 194.3842 256.2996 264.3412 3 C Isotropic = 72.0687 Anisotropy = 117.8748 XX= 22.8115 YX= 28.2632 ZX= 0.0000 XY= 24.4787 YY= 42.7426 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 150.6519 Eigenvalues: 4.5859 60.9682 150.6519 4 C Isotropic = 72.0442 Anisotropy = 117.8440 XX= 15.3584 YX= 20.2836 ZX= -0.0000 XY= 24.0502 YY= 50.1673 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 150.6069 Eigenvalues: 4.5798 60.9459 150.6069 5 C Isotropic = 104.8135 Anisotropy = 109.9752 XX= 101.1005 YX= 4.0961 ZX= -0.0000 XY= 1.5485 YY= 35.2098 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 178.1304 Eigenvalues: 35.0891 101.2211 178.1304 6 C Isotropic = 104.7859 Anisotropy = 109.9399 XX= 48.6449 YX= -28.0372 ZX= 0.0000 XY= -25.4733 YY= 87.6335 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 178.0791 Eigenvalues: 35.0353 101.2432 178.0791 7 C Isotropic = 100.9308 Anisotropy = 129.9009 XX= 44.6872 YX= -26.2444 ZX= -0.0000 XY= -22.9606 YY= 70.5737 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 187.5314 Eigenvalues: 29.8310 85.4299 187.5314 8 C Isotropic = 100.9170 Anisotropy = 129.8738 XX= 85.3157 YX= -0.0438 ZX= -0.0000 XY= -3.2841 YY= 29.9357 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 187.4996 Eigenvalues: 29.8858 85.3657 187.4996 9 H Isotropic = 28.9836 Anisotropy = 13.6888 XX= 27.4431 YX= -2.0787 ZX= -0.0000 XY= -1.8778 YY= 37.7426 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.7651 Eigenvalues: 21.7651 27.0762 38.1095 10 H Isotropic = 28.9790 Anisotropy = 13.6923 XX= 36.9501 YX= 3.4814 ZX= -0.0000 XY= 3.2787 YY= 28.2336 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.7533 Eigenvalues: 21.7533 27.0766 38.1072 11 H Isotropic = 25.8890 Anisotropy = 2.8867 XX= 27.7003 YX= 0.2057 ZX= -0.0000 XY= 0.0257 YY= 27.6952 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.2716 Eigenvalues: 22.2716 27.5820 27.8135 12 H Isotropic = 25.8868 Anisotropy = 2.8847 XX= 27.5919 YX= -0.0331 ZX= -0.0000 XY= 0.1469 YY= 27.7950 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.2733 Eigenvalues: 22.2733 27.5770 27.8099 13 H Isotropic = 25.0782 Anisotropy = 3.4142 XX= 26.6118 YX= 0.1129 ZX= -0.0000 XY= 0.1660 YY= 27.3281 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.2946 Eigenvalues: 21.2946 26.5856 27.3543 14 H Isotropic = 25.0815 Anisotropy = 3.4122 XX= 27.0421 YX= 0.4046 ZX= 0.0000 XY= 0.3473 YY= 26.9063 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2960 Eigenvalues: 21.2960 26.5922 27.3562 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13987 -19.13962 -10.23780 -10.23754 -10.18768 Alpha occ. eigenvalues -- -10.18639 -10.18027 -10.17898 -1.08585 -1.08515 Alpha occ. eigenvalues -- -0.88194 -0.77945 -0.75757 -0.65410 -0.63338 Alpha occ. eigenvalues -- -0.56952 -0.54476 -0.51090 -0.46299 -0.44431 Alpha occ. eigenvalues -- -0.43003 -0.42177 -0.40346 -0.39437 -0.35912 Alpha occ. eigenvalues -- -0.34645 -0.30951 -0.26801 -0.20683 Alpha virt. eigenvalues -- 0.00388 0.03741 0.10561 0.11046 0.12160 Alpha virt. eigenvalues -- 0.18317 0.18660 0.19400 0.23325 0.26211 Alpha virt. eigenvalues -- 0.27222 0.34384 0.36534 0.39401 0.39552 Alpha virt. eigenvalues -- 0.59486 0.62789 0.69851 0.70625 0.71121 Alpha virt. eigenvalues -- 0.76108 0.79454 0.80303 0.80551 0.82517 Alpha virt. eigenvalues -- 0.82608 0.84998 0.86615 0.89193 0.94976 Alpha virt. eigenvalues -- 0.98929 1.01576 1.01812 1.02405 1.11852 Alpha virt. eigenvalues -- 1.13591 1.19376 1.25730 1.27873 1.37898 Alpha virt. eigenvalues -- 1.38576 1.48343 1.49186 1.50481 1.51024 Alpha virt. eigenvalues -- 1.53538 1.64760 1.68183 1.77623 1.77759 Alpha virt. eigenvalues -- 1.86870 1.93121 2.04057 2.06156 2.06581 Alpha virt. eigenvalues -- 2.09448 2.14143 2.26248 2.28290 2.33093 Alpha virt. eigenvalues -- 2.40274 2.41518 2.42561 2.58446 2.63283 Alpha virt. eigenvalues -- 2.64798 2.77206 2.78023 2.79934 2.81270 Alpha virt. eigenvalues -- 2.87130 3.34099 3.50773 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.513502 2 O -0.513518 3 C 0.246313 4 C 0.246341 5 C -0.167284 6 C -0.167304 7 C -0.134081 8 C -0.134076 9 H 0.264331 10 H 0.264342 11 H 0.137725 12 H 0.137724 13 H 0.166488 14 H 0.166500 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.249171 2 O -0.249175 3 C 0.246313 4 C 0.246341 5 C -0.029559 6 C -0.029580 7 C 0.032406 8 C 0.032424 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 950.2303 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4311 Y= 2.4492 Z= -0.0000 Tot= 2.8366 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H6O2\MILO\20-Dec-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Hydroquinone_3812\\0,1\ O,0,-1.4542845419,-2.362667794,0.\O,0,1.3190714084,2.4407578642,0.\C,0 ,-0.7091933897,-1.2089270678,0.\C,0,0.6924064263,1.2186445513,0.\C,0,0 .6863197923,-1.2031113267,0.\C,0,1.3851824651,0.0071986176,0.\C,0,-1.4 025683358,0.0074029029,0.\C,0,-0.7076774162,1.210846883,0.\H,0,-0.8511 250894,-3.1231182731,0.\H,0,2.2792372292,2.2986340025,0.\H,0,1.2380613 184,-2.1425798018,0.\H,0,2.4746436869,-0.0009353807,0.\H,0,-2.48861691 69,-0.0081693907,0.\H,0,-1.2373124127,2.1591209201,0.\\Version=IA64L-G 03RevC.02\State=1-A'\HF=-380.1828061\RMSD=2.402e-09\Dipole=0.9665091,- 0.5579998,0.\PG=CS [SG(C6H6O2)]\\@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 15.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 16:17:43 2006.