Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10884.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10885. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------- Phenol_3446 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.1709 -2.1086 0. C -0.5317 -1.0277 0. C 0.8788 -1.0328 0. C -1.2264 0.1986 0. C 1.5888 0.1839 0. C -0.5163 1.4138 0. C 0.8912 1.4069 0. H -2.0526 -2.1045 0. H 1.396 -1.9155 0. H -2.249 0.2143 0. H 2.6112 0.181 0. H -1.0246 2.3005 0. H 1.4055 2.2902 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2558 estimate D2E/DX2 ! ! R2 R(1,8) 0.8817 estimate D2E/DX2 ! ! R3 R(2,3) 1.4105 estimate D2E/DX2 ! ! R4 R(2,4) 1.4094 estimate D2E/DX2 ! ! R5 R(3,5) 1.4087 estimate D2E/DX2 ! ! R6 R(3,9) 1.0231 estimate D2E/DX2 ! ! R7 R(4,6) 1.4075 estimate D2E/DX2 ! ! R8 R(4,10) 1.0227 estimate D2E/DX2 ! ! R9 R(5,7) 1.408 estimate D2E/DX2 ! ! R10 R(5,11) 1.0224 estimate D2E/DX2 ! ! R11 R(6,7) 1.4075 estimate D2E/DX2 ! ! R12 R(6,12) 1.0221 estimate D2E/DX2 ! ! R13 R(7,13) 1.0221 estimate D2E/DX2 ! ! A1 A(2,1,8) 120.3319 estimate D2E/DX2 ! ! A2 A(1,2,3) 120.3912 estimate D2E/DX2 ! ! A3 A(1,2,4) 119.8701 estimate D2E/DX2 ! ! A4 A(3,2,4) 119.7388 estimate D2E/DX2 ! ! A5 A(2,3,5) 120.0583 estimate D2E/DX2 ! ! A6 A(2,3,9) 120.5745 estimate D2E/DX2 ! ! A7 A(5,3,9) 119.3672 estimate D2E/DX2 ! ! A8 A(2,4,6) 120.1686 estimate D2E/DX2 ! ! A9 A(2,4,10) 120.4112 estimate D2E/DX2 ! ! A10 A(6,4,10) 119.4202 estimate D2E/DX2 ! ! A11 A(3,5,7) 120.034 estimate D2E/DX2 ! ! A12 A(3,5,11) 120.103 estimate D2E/DX2 ! ! A13 A(7,5,11) 119.863 estimate D2E/DX2 ! ! A14 A(4,6,7) 120.0189 estimate D2E/DX2 ! ! A15 A(4,6,12) 119.8767 estimate D2E/DX2 ! ! A16 A(7,6,12) 120.1043 estimate D2E/DX2 ! ! A17 A(5,7,6) 119.9813 estimate D2E/DX2 ! ! A18 A(5,7,13) 120.0895 estimate D2E/DX2 ! ! A19 A(6,7,13) 119.9292 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D4 D(1,2,3,9) 0.0 estimate D2E/DX2 ! ! D5 D(4,2,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(4,2,3,9) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,4,6) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,4,10) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,4,6) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,4,10) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,5,7) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,5,11) 180.0 estimate D2E/DX2 ! ! D13 D(9,3,5,7) 180.0 estimate D2E/DX2 ! ! D14 D(9,3,5,11) 0.0 estimate D2E/DX2 ! ! D15 D(2,4,6,7) 0.0 estimate D2E/DX2 ! ! D16 D(2,4,6,12) 180.0 estimate D2E/DX2 ! ! D17 D(10,4,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(10,4,6,12) 0.0 estimate D2E/DX2 ! ! D19 D(3,5,7,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,5,7,13) 180.0 estimate D2E/DX2 ! ! D21 D(11,5,7,6) 180.0 estimate D2E/DX2 ! ! D22 D(11,5,7,13) 0.0 estimate D2E/DX2 ! ! D23 D(4,6,7,5) 0.0 estimate D2E/DX2 ! ! D24 D(4,6,7,13) 180.0 estimate D2E/DX2 ! ! D25 D(12,6,7,5) 180.0 estimate D2E/DX2 ! ! D26 D(12,6,7,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.255755 0.000000 3 C 2.314868 1.410509 0.000000 4 C 2.307867 1.409404 2.438896 0.000000 5 C 3.587687 2.442232 1.408708 2.815238 0.000000 6 C 3.582709 2.441549 2.816408 1.407463 2.438053 7 C 4.075659 2.819915 2.439732 2.438077 1.407968 8 H 0.881710 1.863501 3.121161 2.446809 4.300764 9 H 2.574153 2.122314 1.023062 3.368442 2.108234 10 H 2.560891 2.119359 3.367253 1.022721 3.837920 11 H 4.421148 3.367310 2.115306 3.837640 1.022404 12 H 4.411527 3.364501 3.838466 2.111565 3.363013 13 H 5.097772 3.842031 3.364482 3.361798 2.114261 6 7 8 9 10 6 C 0.000000 7 C 1.407517 0.000000 8 H 3.839095 4.582127 0.000000 9 H 3.839418 3.360530 3.453775 0.000000 10 H 2.107380 3.359040 2.327103 4.221620 0.000000 11 H 3.361704 2.112163 5.193702 2.423226 4.860314 12 H 1.022060 2.113956 4.523363 4.861477 2.418964 13 H 2.112201 1.022117 5.592123 4.205711 4.202943 11 12 13 11 H 0.000000 12 H 4.208482 0.000000 13 H 2.429493 2.430122 0.000000 Framework group CS[SG(C6H6O)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.027292 2.226950 -0.000000 2 6 0 0.000000 0.971492 -0.000000 3 6 0 1.231915 0.284526 0.000000 4 6 0 -1.206630 0.243162 -0.000000 5 6 0 1.254350 -1.124004 0.000000 6 6 0 -1.183372 -1.164109 0.000000 7 6 0 0.046810 -1.848035 0.000000 8 1 0 -0.797806 2.655576 -0.000000 9 1 0 2.115404 0.800376 0.000000 10 1 0 -2.105641 0.730745 -0.000000 11 1 0 2.146912 -1.622645 0.000000 12 1 0 -2.061065 -1.687808 0.000000 13 1 0 0.062099 -2.870038 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6280665 2.7030312 1.8260306 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.4239121595 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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") 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') 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) = -307.426967330 A.U. after 14 cycles Convg = 0.6663D-08 -V/T = 2.0069 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17715 -10.24538 -10.17812 -10.17757 -10.17161 Alpha occ. eigenvalues -- -10.16958 -10.16640 -1.11750 -0.83365 -0.74422 Alpha occ. eigenvalues -- -0.73632 -0.65174 -0.60949 -0.55983 -0.50227 Alpha occ. eigenvalues -- -0.47044 -0.44282 -0.43021 -0.42064 -0.37877 Alpha occ. eigenvalues -- -0.35775 -0.32824 -0.32628 -0.23968 -0.20670 Alpha virt. eigenvalues -- 0.00451 0.02697 0.08469 0.12164 0.16598 Alpha virt. eigenvalues -- 0.17252 0.17664 0.20343 0.20788 0.27753 Alpha virt. eigenvalues -- 0.30038 0.31084 0.34672 0.36800 0.49483 Alpha virt. eigenvalues -- 0.51303 0.53084 0.55115 0.56142 0.59998 Alpha virt. eigenvalues -- 0.60786 0.61072 0.62358 0.62808 0.63597 Alpha virt. eigenvalues -- 0.65220 0.67063 0.67717 0.75981 0.76957 Alpha virt. eigenvalues -- 0.87104 0.89004 0.90046 0.91703 0.92332 Alpha virt. eigenvalues -- 0.95043 0.95229 0.97903 0.98183 0.99073 Alpha virt. eigenvalues -- 1.03546 1.09592 1.11316 1.18443 1.20112 Alpha virt. eigenvalues -- 1.25364 1.34883 1.37229 1.41682 1.44973 Alpha virt. eigenvalues -- 1.46230 1.48201 1.50008 1.51421 1.68101 Alpha virt. eigenvalues -- 1.71676 1.76502 1.81360 1.89670 1.91617 Alpha virt. eigenvalues -- 1.95506 1.99044 2.05329 2.05707 2.08373 Alpha virt. eigenvalues -- 2.09259 2.13842 2.14552 2.24317 2.24540 Alpha virt. eigenvalues -- 2.30354 2.31897 2.47767 2.57250 2.59178 Alpha virt. eigenvalues -- 2.62439 2.64782 2.70997 2.73427 2.74713 Alpha virt. eigenvalues -- 2.78607 2.87362 2.96110 3.19217 3.44063 Alpha virt. eigenvalues -- 3.97198 4.10245 4.13381 4.24436 4.34770 Alpha virt. eigenvalues -- 4.44892 4.74673 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.576969 2 C 0.339103 3 C -0.171441 4 C -0.214535 5 C -0.119942 6 C -0.118503 7 C -0.141681 8 H 0.411885 9 H 0.123630 10 H 0.105735 11 H 0.124688 12 H 0.121989 13 H 0.116039 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.165083 2 C 0.339103 3 C -0.047811 4 C -0.108799 5 C 0.004746 6 C 0.003486 7 C -0.025642 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 650.0585 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2902 Y= 0.8507 Z= -0.0000 Tot= 1.5454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.114815178 RMS 0.026544215 Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01958 0.01963 0.01976 0.01977 0.01978 Eigenvalues --- 0.01986 0.01987 0.01990 0.02259 0.03600 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23482 0.25000 Eigenvalues --- 0.40362 0.40501 0.43853 0.43907 0.43957 Eigenvalues --- 0.44002 0.44011 0.44042 0.44206 0.44287 Eigenvalues --- 0.44381 0.76397 0.811461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=3.769D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.086D-01. Angle between NR and scaled steps= 6.41 degrees. Angle between quadratic step and forces= 17.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03568802 RMS(Int)= 0.00077421 Iteration 2 RMS(Cart)= 0.00112227 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37303 0.11482 0.00000 0.12479 0.12479 2.49782 R2 1.66619 0.11070 0.00000 0.12686 0.12686 1.79305 R3 2.66548 -0.00705 0.00000 -0.01261 -0.01260 2.65287 R4 2.66339 0.00071 0.00000 0.00174 0.00173 2.66512 R5 2.66207 -0.01146 0.00000 -0.02101 -0.02099 2.64108 R6 1.93331 0.05192 0.00000 0.09488 0.09488 2.02819 R7 2.65972 -0.01038 0.00000 -0.01859 -0.01860 2.64112 R8 1.93266 0.05405 0.00000 0.09868 0.09868 2.03134 R9 2.66067 -0.00898 0.00000 -0.01672 -0.01671 2.64396 R10 1.93206 0.05274 0.00000 0.09621 0.09621 2.02827 R11 2.65982 -0.01041 0.00000 -0.01910 -0.01911 2.64072 R12 1.93141 0.05336 0.00000 0.09724 0.09724 2.02866 R13 1.93152 0.05310 0.00000 0.09679 0.09679 2.02831 A1 2.10019 -0.02118 0.00000 -0.07886 -0.07886 2.02133 A2 2.10122 -0.00995 0.00000 -0.02822 -0.02822 2.07300 A3 2.09213 0.01468 0.00000 0.04045 0.04045 2.13258 A4 2.08984 -0.00473 0.00000 -0.01222 -0.01223 2.07760 A5 2.09541 -0.00009 0.00000 -0.00034 -0.00033 2.09508 A6 2.10442 -0.00382 0.00000 -0.01421 -0.01421 2.09021 A7 2.08335 0.00391 0.00000 0.01455 0.01454 2.09789 A8 2.09734 0.00141 0.00000 0.00521 0.00519 2.10253 A9 2.10157 -0.00294 0.00000 -0.01093 -0.01092 2.09066 A10 2.08428 0.00153 0.00000 0.00571 0.00573 2.09000 A11 2.09499 0.00491 0.00000 0.01365 0.01367 2.10866 A12 2.09619 -0.00385 0.00000 -0.01202 -0.01204 2.08416 A13 2.09200 -0.00106 0.00000 -0.00162 -0.00164 2.09037 A14 2.09473 0.00156 0.00000 0.00445 0.00443 2.09916 A15 2.09224 -0.00115 0.00000 -0.00359 -0.00358 2.08866 A16 2.09622 -0.00041 0.00000 -0.00086 -0.00085 2.09536 A17 2.09407 -0.00307 0.00000 -0.01074 -0.01073 2.08334 A18 2.09596 0.00148 0.00000 0.00517 0.00516 2.10112 A19 2.09316 0.00159 0.00000 0.00557 0.00557 2.09873 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.114815 0.002500 NO RMS Force 0.026544 0.001667 NO Maximum Displacement 0.138882 0.010000 NO RMS Displacement 0.035306 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.321790 0.000000 3 C 2.346125 1.403840 0.000000 4 C 2.392106 1.410319 2.425237 0.000000 5 C 3.621560 2.426601 1.397599 2.788122 0.000000 6 C 3.656142 2.437446 2.800452 1.397622 2.414099 7 C 4.138629 2.817165 2.431947 2.423888 1.399126 8 H 0.948841 1.933823 3.187057 2.509287 4.356150 9 H 2.582820 2.149056 1.073272 3.399488 2.148087 10 H 2.654919 2.156543 3.400188 1.074941 3.863054 11 H 4.482520 3.395163 2.139784 3.861435 1.073315 12 H 4.528939 3.406869 3.873958 2.142719 3.389209 13 H 5.211910 3.890498 3.403778 3.396858 2.151463 6 7 8 9 10 6 C 0.000000 7 C 1.397407 0.000000 8 H 3.894591 4.645162 0.000000 9 H 3.873716 3.402716 3.524902 0.000000 10 H 2.144705 3.394963 2.363169 4.290385 0.000000 11 H 3.386848 2.144942 5.290411 2.464607 4.936368 12 H 1.073519 2.146590 4.605258 4.947226 2.462419 13 H 2.148470 1.073335 5.705623 4.288790 4.281741 11 12 13 11 H 0.000000 12 H 4.277588 0.000000 13 H 2.474950 2.475759 0.000000 Framework group CS[SG(C6H6O)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.020163 2.282046 0.000000 2 6 0 0.000000 0.960409 0.000000 3 6 0 1.220046 0.265965 -0.000000 4 6 0 -1.204884 0.227433 0.000000 5 6 0 1.229586 -1.131602 -0.000000 6 6 0 -1.184207 -1.170036 -0.000000 7 6 0 0.032931 -1.856564 -0.000000 8 1 0 -0.827597 2.708195 0.000000 9 1 0 2.143937 0.812168 -0.000000 10 1 0 -2.145952 0.746943 0.000000 11 1 0 2.168126 -1.652320 -0.000000 12 1 0 -2.108999 -1.715199 -0.000000 13 1 0 0.048350 -2.929788 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6513647 2.6326871 1.7960142 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.6334917679 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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") 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') 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) = -307.461151712 A.U. after 13 cycles Convg = 0.5105D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034215806 RMS 0.006417523 Step number 2 out of a maximum of 68 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 --- 0.01958 0.01963 0.01976 0.01978 0.01978 Eigenvalues --- 0.01986 0.01987 0.01990 0.02265 0.03600 Eigenvalues --- 0.15460 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.21993 0.22018 0.23512 0.25019 Eigenvalues --- 0.40291 0.40383 0.43745 0.43873 0.43930 Eigenvalues --- 0.43980 0.44007 0.44073 0.44280 0.44379 Eigenvalues --- 0.46894 0.71388 0.791101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.29363 -0.29363 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02168871 RMS(Int)= 0.00134614 Iteration 2 RMS(Cart)= 0.00146584 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49782 0.03422 0.03664 0.01680 0.05345 2.55127 R2 1.79305 0.01897 0.03725 -0.00655 0.03070 1.82375 R3 2.65287 -0.00313 -0.00370 -0.00526 -0.00895 2.64392 R4 2.66512 -0.00557 0.00051 -0.01726 -0.01675 2.64836 R5 2.64108 -0.00350 -0.00616 -0.00315 -0.00931 2.63177 R6 2.02819 0.00897 0.02786 -0.00542 0.02244 2.05063 R7 2.64112 -0.00282 -0.00546 -0.00202 -0.00749 2.63363 R8 2.03134 0.00992 0.02898 -0.00390 0.02508 2.05642 R9 2.64396 -0.00189 -0.00491 0.00041 -0.00450 2.63947 R10 2.02827 0.00954 0.02825 -0.00423 0.02402 2.05229 R11 2.64072 -0.00138 -0.00561 0.00265 -0.00297 2.63775 R12 2.02866 0.00941 0.02855 -0.00497 0.02358 2.05224 R13 2.02831 0.00911 0.02842 -0.00571 0.02271 2.05102 A1 2.02133 -0.01718 -0.02316 -0.10246 -0.12562 1.89571 A2 2.07300 -0.00487 -0.00829 -0.01373 -0.02203 2.05098 A3 2.13258 0.00286 0.01188 -0.00056 0.01131 2.14389 A4 2.07760 0.00201 -0.00359 0.01430 0.01071 2.08832 A5 2.09508 -0.00083 -0.00010 -0.00500 -0.00508 2.09000 A6 2.09021 -0.00169 -0.00417 -0.00789 -0.01207 2.07813 A7 2.09789 0.00253 0.00427 0.01289 0.01716 2.11505 A8 2.10253 -0.00105 0.00152 -0.00883 -0.00731 2.09522 A9 2.09066 -0.00053 -0.00321 -0.00026 -0.00347 2.08719 A10 2.09000 0.00158 0.00168 0.00909 0.01077 2.10077 A11 2.10866 0.00036 0.00401 -0.00245 0.00157 2.11023 A12 2.08416 -0.00091 -0.00353 -0.00230 -0.00584 2.07832 A13 2.09037 0.00055 -0.00048 0.00475 0.00427 2.09463 A14 2.09916 0.00071 0.00130 0.00311 0.00440 2.10356 A15 2.08866 -0.00100 -0.00105 -0.00613 -0.00717 2.08149 A16 2.09536 0.00029 -0.00025 0.00301 0.00277 2.09813 A17 2.08334 -0.00120 -0.00315 -0.00113 -0.00430 2.07904 A18 2.10112 0.00043 0.00152 -0.00067 0.00085 2.10198 A19 2.09873 0.00076 0.00164 0.00180 0.00344 2.10217 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.034216 0.002500 NO RMS Force 0.006418 0.001667 NO Maximum Displacement 0.137596 0.010000 NO RMS Displacement 0.022179 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.350072 0.000000 3 C 2.350593 1.399103 0.000000 4 C 2.416330 1.401454 2.421088 0.000000 5 C 3.627123 2.414678 1.392672 2.783485 0.000000 6 C 3.673623 2.421219 2.791472 1.393659 2.407654 7 C 4.153534 2.804378 2.426673 2.422142 1.396745 8 H 0.965087 1.893662 3.155404 2.432325 4.306292 9 H 2.562098 2.147163 1.085147 3.399397 2.163810 10 H 2.677422 2.157378 3.405424 1.088211 3.871689 11 H 4.490933 3.393965 2.142231 3.869481 1.086024 12 H 4.555672 3.400721 3.877427 2.145048 3.396326 13 H 5.238761 3.889727 3.409622 3.406656 2.159792 6 7 8 9 10 6 C 0.000000 7 C 1.395837 0.000000 8 H 3.815074 4.579441 0.000000 9 H 3.876547 3.415054 3.504872 0.000000 10 H 2.158660 3.409137 2.274059 4.293748 0.000000 11 H 3.394883 2.155892 5.256544 2.482449 4.957673 12 H 1.085997 2.157180 4.526012 4.962459 2.474597 13 H 2.159092 1.085351 5.650299 4.313044 4.307207 11 12 13 11 H 0.000000 12 H 4.299088 0.000000 13 H 2.489772 2.492316 0.000000 Framework group CS[SG(C6H6O)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.049783 2.297277 -0.000000 2 6 0 0.000000 0.948124 -0.000000 3 6 0 1.216205 0.256506 -0.000000 4 6 0 -1.204760 0.232146 0.000000 5 6 0 1.219187 -1.136163 0.000000 6 6 0 -1.188335 -1.161417 0.000000 7 6 0 0.022320 -1.856166 0.000000 8 1 0 -0.852826 2.638875 -0.000000 9 1 0 2.143359 0.820359 -0.000000 10 1 0 -2.150107 0.771148 0.000000 11 1 0 2.169447 -1.661953 0.000000 12 1 0 -2.129442 -1.703363 0.000000 13 1 0 0.033602 -2.941458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579399 2.6275284 1.7942737 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.3056754961 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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") 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') 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) = -307.464558345 A.U. after 12 cycles Convg = 0.4808D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015272473 RMS 0.002168504 Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.56D-01 DXMaxT set to 4.69D-01 Eigenvalues --- 0.01958 0.01963 0.01976 0.01978 0.01978 Eigenvalues --- 0.01986 0.01987 0.01990 0.02261 0.03600 Eigenvalues --- 0.15851 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.17331 0.21974 0.22050 0.23388 0.25300 Eigenvalues --- 0.39296 0.40311 0.42140 0.43874 0.43929 Eigenvalues --- 0.43979 0.44007 0.44157 0.44301 0.44559 Eigenvalues --- 0.45766 0.60252 0.798111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.90068 0.19039 -0.09107 Cosine: 0.998 > 0.840 Length: 0.769 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00496508 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55127 0.01527 0.00606 0.01461 0.02066 2.57193 R2 1.82375 0.00474 0.00850 -0.00077 0.00773 1.83149 R3 2.64392 0.00116 -0.00026 0.00205 0.00179 2.64571 R4 2.64836 -0.00073 0.00182 -0.00452 -0.00270 2.64567 R5 2.63177 0.00037 -0.00099 0.00119 0.00021 2.63198 R6 2.05063 0.00036 0.00641 -0.00446 0.00196 2.05259 R7 2.63363 0.00132 -0.00095 0.00309 0.00214 2.63578 R8 2.05642 0.00080 0.00650 -0.00346 0.00303 2.05945 R9 2.63947 0.00080 -0.00107 0.00244 0.00136 2.64083 R10 2.05229 0.00068 0.00638 -0.00365 0.00272 2.05501 R11 2.63775 -0.00032 -0.00145 0.00064 -0.00080 2.63695 R12 2.05224 0.00063 0.00651 -0.00394 0.00258 2.05481 R13 2.05102 0.00039 0.00656 -0.00453 0.00203 2.05305 A1 1.89571 0.00284 0.00529 0.00315 0.00844 1.90415 A2 2.05098 0.00060 -0.00038 0.00125 0.00087 2.05184 A3 2.14389 -0.00096 0.00256 -0.00565 -0.00309 2.14080 A4 2.08832 0.00035 -0.00218 0.00440 0.00222 2.09054 A5 2.09000 -0.00007 0.00047 -0.00095 -0.00048 2.08952 A6 2.07813 -0.00047 -0.00010 -0.00322 -0.00331 2.07482 A7 2.11505 0.00054 -0.00038 0.00417 0.00379 2.11884 A8 2.09522 -0.00031 0.00120 -0.00310 -0.00190 2.09332 A9 2.08719 0.00047 -0.00065 0.00304 0.00239 2.08958 A10 2.10077 -0.00017 -0.00055 0.00006 -0.00048 2.10029 A11 2.11023 -0.00037 0.00109 -0.00250 -0.00141 2.10882 A12 2.07832 0.00036 -0.00052 0.00196 0.00144 2.07976 A13 2.09463 0.00001 -0.00057 0.00055 -0.00003 2.09461 A14 2.10356 0.00012 -0.00003 0.00067 0.00064 2.10420 A15 2.08149 -0.00003 0.00039 -0.00084 -0.00045 2.08104 A16 2.09813 -0.00009 -0.00035 0.00017 -0.00019 2.09795 A17 2.07904 0.00027 -0.00055 0.00148 0.00093 2.07997 A18 2.10198 -0.00003 0.00039 -0.00037 0.00001 2.10199 A19 2.10217 -0.00024 0.00017 -0.00111 -0.00094 2.10123 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.015272 0.002500 NO RMS Force 0.002169 0.001667 NO Maximum Displacement 0.022382 0.010000 NO RMS Displacement 0.004968 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.361006 0.000000 3 C 2.361320 1.400050 0.000000 4 C 2.422583 1.400026 2.422233 0.000000 5 C 3.638355 2.415256 1.392782 2.785892 0.000000 6 C 3.681824 2.419633 2.791474 1.394794 2.408569 7 C 4.163195 2.803049 2.426425 2.423201 1.397466 8 H 0.969180 1.911774 3.172165 2.447796 4.324729 9 H 2.567113 2.146810 1.086182 3.399538 2.167037 10 H 2.682252 2.158886 3.408742 1.089816 3.875704 11 H 4.503898 3.396609 2.144403 3.873334 1.087465 12 H 4.564046 3.400415 3.878795 2.146908 3.398353 13 H 5.249519 3.889474 3.410610 3.408344 2.161341 6 7 8 9 10 6 C 0.000000 7 C 1.395412 0.000000 8 H 3.831913 4.597099 0.000000 9 H 3.877529 3.417514 3.514813 0.000000 10 H 2.160719 3.411249 2.286507 4.295410 0.000000 11 H 3.396858 2.157719 5.276233 2.488698 4.963138 12 H 1.087360 2.157815 4.542401 4.964793 2.476321 13 H 2.159031 1.086426 5.668819 4.317407 4.309468 11 12 13 11 H 0.000000 12 H 4.301833 0.000000 13 H 2.491745 2.492063 0.000000 Framework group CS[SG(C6H6O)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.048202 2.305290 0.000000 2 6 0 0.000000 0.945138 0.000000 3 6 0 1.217438 0.253774 -0.000000 4 6 0 -1.204696 0.231850 0.000000 5 6 0 1.220578 -1.139004 -0.000000 6 6 0 -1.187874 -1.162842 -0.000000 7 6 0 0.022157 -1.857823 -0.000000 8 1 0 -0.855819 2.654656 0.000000 9 1 0 2.143264 0.821787 -0.000000 10 1 0 -2.151846 0.770928 0.000000 11 1 0 2.171400 -1.666752 -0.000000 12 1 0 -2.130260 -1.705299 -0.000000 13 1 0 0.032029 -2.944204 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6527914 2.6163418 1.7885350 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9000410155 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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") 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') 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) = -307.464819546 A.U. after 11 cycles Convg = 0.3487D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005667459 RMS 0.000776149 Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.58D-02 DXMaxT set to 4.69D-01 Eigenvalues --- 0.01958 0.01963 0.01976 0.01978 0.01978 Eigenvalues --- 0.01986 0.01987 0.01990 0.02260 0.03600 Eigenvalues --- 0.15698 0.16000 0.16000 0.16001 0.16048 Eigenvalues --- 0.17706 0.22018 0.22035 0.22526 0.25372 Eigenvalues --- 0.38967 0.40349 0.43000 0.43873 0.43933 Eigenvalues --- 0.43980 0.44008 0.44202 0.44337 0.44633 Eigenvalues --- 0.47974 0.52202 0.787101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.62881 -0.51863 -0.14709 0.03691 Cosine: 0.999 > 0.710 Length: 1.175 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00201745 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57193 0.00567 0.01428 0.00129 0.01557 2.58750 R2 1.83149 0.00049 0.00356 -0.00017 0.00339 1.83488 R3 2.64571 -0.00028 0.00060 -0.00193 -0.00133 2.64439 R4 2.64567 -0.00033 -0.00361 0.00154 -0.00207 2.64360 R5 2.63198 0.00002 -0.00012 -0.00021 -0.00033 2.63164 R6 2.05259 -0.00037 0.00020 -0.00030 -0.00010 2.05249 R7 2.63578 0.00055 0.00121 0.00066 0.00187 2.63765 R8 2.05945 -0.00043 0.00103 -0.00115 -0.00013 2.05933 R9 2.64083 0.00040 0.00098 0.00038 0.00135 2.64218 R10 2.05501 -0.00035 0.00081 -0.00070 0.00011 2.05512 R11 2.63695 -0.00022 -0.00013 -0.00088 -0.00101 2.63594 R12 2.05481 -0.00030 0.00063 -0.00038 0.00025 2.05506 R13 2.05305 -0.00034 0.00021 -0.00016 0.00005 2.05310 A1 1.90415 -0.00012 -0.00562 0.00058 -0.00504 1.89911 A2 2.05184 -0.00053 -0.00084 -0.00337 -0.00421 2.04763 A3 2.14080 -0.00010 -0.00219 0.00171 -0.00048 2.14032 A4 2.09054 0.00064 0.00303 0.00166 0.00469 2.09523 A5 2.08952 -0.00029 -0.00085 -0.00156 -0.00241 2.08711 A6 2.07482 0.00005 -0.00289 0.00232 -0.00057 2.07425 A7 2.11884 0.00024 0.00374 -0.00076 0.00297 2.12182 A8 2.09332 -0.00030 -0.00219 -0.00037 -0.00256 2.09076 A9 2.08958 0.00037 0.00152 0.00184 0.00336 2.09294 A10 2.10029 -0.00007 0.00067 -0.00147 -0.00080 2.09949 A11 2.10882 -0.00009 -0.00122 0.00057 -0.00065 2.10817 A12 2.07976 0.00013 0.00071 0.00033 0.00103 2.08079 A13 2.09461 -0.00004 0.00051 -0.00090 -0.00038 2.09422 A14 2.10420 -0.00016 0.00072 -0.00150 -0.00078 2.10343 A15 2.08104 0.00013 -0.00094 0.00166 0.00071 2.08175 A16 2.09795 0.00003 0.00022 -0.00016 0.00006 2.09801 A17 2.07997 0.00021 0.00051 0.00119 0.00170 2.08167 A18 2.10199 -0.00009 -0.00009 -0.00057 -0.00066 2.10133 A19 2.10123 -0.00013 -0.00042 -0.00062 -0.00104 2.10019 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 -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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.005667 0.002500 NO RMS Force 0.000776 0.001667 YES Maximum Displacement 0.010180 0.010000 NO RMS Displacement 0.002017 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.369245 0.000000 3 C 2.364707 1.399349 0.000000 4 C 2.428499 1.398932 2.423967 0.000000 5 C 3.642248 2.412809 1.392607 2.787333 0.000000 6 C 3.688329 2.417751 2.793113 1.395784 2.409923 7 C 4.167497 2.799188 2.426449 2.423060 1.398182 8 H 0.970975 1.917031 3.174833 2.450404 4.327363 9 H 2.565543 2.145788 1.086132 3.400004 2.168606 10 H 2.688871 2.159907 3.410818 1.089749 3.877080 11 H 4.507891 3.395087 2.144932 3.874842 1.087525 12 H 4.571290 3.399299 3.880575 2.148347 3.399617 13 H 5.253838 3.885640 3.410459 3.408098 2.161610 6 7 8 9 10 6 C 0.000000 7 C 1.394877 0.000000 8 H 3.835450 4.599059 0.000000 9 H 3.879073 3.418785 3.514190 0.000000 10 H 2.161068 3.410766 2.290128 4.295976 0.000000 11 H 3.397681 2.158177 5.279373 2.492271 4.964584 12 H 1.087493 2.157481 4.546696 4.966472 2.477262 13 H 2.157940 1.086452 5.670819 4.318971 4.308712 11 12 13 11 H 0.000000 12 H 4.302272 0.000000 13 H 2.491525 2.490691 0.000000 Framework group CS[SG(C6H6O)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.051754 2.309720 -0.000000 2 6 0 -0.000000 0.941454 -0.000000 3 6 0 1.218088 0.252659 0.000000 4 6 0 -1.205793 0.232177 -0.000000 5 6 0 1.220419 -1.139946 0.000000 6 6 0 -1.189389 -1.163510 0.000000 7 6 0 0.020502 -1.857660 0.000000 8 1 0 -0.854869 2.657323 -0.000000 9 1 0 2.142509 0.822859 -0.000000 10 1 0 -2.153152 0.770753 -0.000000 11 1 0 2.170440 -1.669256 0.000000 12 1 0 -2.131671 -1.706416 0.000000 13 1 0 0.029752 -2.944072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6465510 2.6122749 1.7860097 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7081890136 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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") 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') SCF Done: E(RB+HF-LYP) = -307.464867613 A.U. after 10 cycles Convg = 0.3881D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001150627 RMS 0.000203145 Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.93D-02 DXMaxT set to 4.69D-01 Eigenvalues --- 0.01958 0.01963 0.01976 0.01978 0.01978 Eigenvalues --- 0.01986 0.01987 0.01990 0.02258 0.03600 Eigenvalues --- 0.15628 0.16000 0.16001 0.16011 0.16044 Eigenvalues --- 0.17865 0.21355 0.22011 0.22265 0.25630 Eigenvalues --- 0.38202 0.40375 0.42389 0.43124 0.43874 Eigenvalues --- 0.43945 0.43992 0.44013 0.44230 0.44696 Eigenvalues --- 0.45183 0.50933 0.769461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.02961 0.02127 -0.04383 -0.02007 0.01303 Cosine: 0.955 > 0.500 Length: 0.924 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00035606 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58750 -0.00017 0.00026 0.00017 0.00043 2.58793 R2 1.83488 -0.00115 -0.00094 -0.00040 -0.00135 1.83353 R3 2.64439 0.00003 0.00015 -0.00013 0.00002 2.64441 R4 2.64360 -0.00020 -0.00034 -0.00014 -0.00048 2.64312 R5 2.63164 0.00011 0.00021 0.00005 0.00026 2.63190 R6 2.05249 -0.00041 -0.00098 0.00013 -0.00086 2.05163 R7 2.63765 0.00009 0.00035 -0.00005 0.00030 2.63795 R8 2.05933 -0.00051 -0.00096 -0.00014 -0.00110 2.05823 R9 2.64218 -0.00010 0.00030 -0.00046 -0.00016 2.64202 R10 2.05512 -0.00040 -0.00094 0.00010 -0.00084 2.05428 R11 2.63594 0.00009 0.00016 -0.00002 0.00014 2.63607 R12 2.05506 -0.00042 -0.00096 0.00009 -0.00087 2.05419 R13 2.05310 -0.00033 -0.00100 0.00033 -0.00067 2.05243 A1 1.89911 0.00009 0.00042 0.00021 0.00063 1.89974 A2 2.04763 0.00003 0.00013 -0.00017 -0.00004 2.04760 A3 2.14032 -0.00014 -0.00062 0.00011 -0.00051 2.13981 A4 2.09523 0.00011 0.00049 0.00006 0.00054 2.09578 A5 2.08711 0.00000 -0.00013 0.00007 -0.00005 2.08706 A6 2.07425 0.00006 -0.00009 0.00046 0.00037 2.07463 A7 2.12182 -0.00007 0.00021 -0.00053 -0.00032 2.12150 A8 2.09076 -0.00010 -0.00029 -0.00024 -0.00054 2.09022 A9 2.09294 0.00006 0.00034 0.00007 0.00041 2.09334 A10 2.09949 0.00004 -0.00005 0.00018 0.00013 2.09962 A11 2.10817 -0.00008 -0.00026 -0.00006 -0.00032 2.10785 A12 2.08079 0.00011 0.00022 0.00042 0.00064 2.08143 A13 2.09422 -0.00003 0.00004 -0.00036 -0.00032 2.09390 A14 2.10343 0.00005 -0.00002 0.00021 0.00019 2.10362 A15 2.08175 -0.00002 -0.00001 -0.00001 -0.00002 2.08173 A16 2.09801 -0.00003 0.00002 -0.00019 -0.00017 2.09784 A17 2.08167 0.00002 0.00021 -0.00004 0.00017 2.08184 A18 2.10133 -0.00006 -0.00008 -0.00029 -0.00037 2.10096 A19 2.10019 0.00004 -0.00013 0.00032 0.00020 2.10039 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 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 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.001151 0.002500 YES RMS Force 0.000203 0.001667 YES Maximum Displacement 0.001091 0.010000 YES RMS Displacement 0.000356 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3692 -DE/DX = -0.0002 ! ! R2 R(1,8) 0.971 -DE/DX = -0.0012 ! ! R3 R(2,3) 1.3993 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3989 -DE/DX = -0.0002 ! ! R5 R(3,5) 1.3926 -DE/DX = 0.0001 ! ! R6 R(3,9) 1.0861 -DE/DX = -0.0004 ! ! R7 R(4,6) 1.3958 -DE/DX = 0.0001 ! ! R8 R(4,10) 1.0897 -DE/DX = -0.0005 ! ! R9 R(5,7) 1.3982 -DE/DX = -0.0001 ! ! R10 R(5,11) 1.0875 -DE/DX = -0.0004 ! ! R11 R(6,7) 1.3949 -DE/DX = 0.0001 ! ! R12 R(6,12) 1.0875 -DE/DX = -0.0004 ! ! R13 R(7,13) 1.0865 -DE/DX = -0.0003 ! ! A1 A(2,1,8) 108.8109 -DE/DX = 0.0001 ! ! A2 A(1,2,3) 117.3208 -DE/DX = 0.0 ! ! A3 A(1,2,4) 122.6312 -DE/DX = -0.0001 ! ! A4 A(3,2,4) 120.048 -DE/DX = 0.0001 ! ! A5 A(2,3,5) 119.5829 -DE/DX = 0.0 ! ! A6 A(2,3,9) 118.846 -DE/DX = 0.0001 ! ! A7 A(5,3,9) 121.5712 -DE/DX = -0.0001 ! ! A8 A(2,4,6) 119.7917 -DE/DX = -0.0001 ! ! A9 A(2,4,10) 119.9166 -DE/DX = 0.0001 ! ! A10 A(6,4,10) 120.2917 -DE/DX = 0.0 ! ! A11 A(3,5,7) 120.7893 -DE/DX = -0.0001 ! ! A12 A(3,5,11) 119.2205 -DE/DX = 0.0001 ! ! A13 A(7,5,11) 119.9902 -DE/DX = 0.0 ! ! A14 A(4,6,7) 120.5175 -DE/DX = 0.0 ! ! A15 A(4,6,12) 119.2755 -DE/DX = 0.0 ! ! A16 A(7,6,12) 120.207 -DE/DX = 0.0 ! ! A17 A(5,7,6) 119.2707 -DE/DX = 0.0 ! ! A18 A(5,7,13) 120.3974 -DE/DX = -0.0001 ! ! A19 A(6,7,13) 120.3319 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,9) 0.0 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,2,3,9) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,4,6) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,4,10) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,4,6) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,4,10) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,5,7) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,5,11) 180.0 -DE/DX = 0.0 ! ! D13 D(9,3,5,7) 180.0 -DE/DX = 0.0 ! ! D14 D(9,3,5,11) 0.0 -DE/DX = 0.0 ! ! D15 D(2,4,6,7) 0.0 -DE/DX = 0.0 ! ! D16 D(2,4,6,12) 180.0 -DE/DX = 0.0 ! ! D17 D(10,4,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(10,4,6,12) 0.0 -DE/DX = 0.0 ! ! D19 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,5,7,13) 180.0 -DE/DX = 0.0 ! ! D21 D(11,5,7,6) 180.0 -DE/DX = 0.0 ! ! D22 D(11,5,7,13) 0.0 -DE/DX = 0.0 ! ! D23 D(4,6,7,5) 0.0 -DE/DX = 0.0 ! ! D24 D(4,6,7,13) 180.0 -DE/DX = 0.0 ! ! D25 D(12,6,7,5) 180.0 -DE/DX = 0.0 ! ! D26 D(12,6,7,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.369245 0.000000 3 C 2.364707 1.399349 0.000000 4 C 2.428499 1.398932 2.423967 0.000000 5 C 3.642248 2.412809 1.392607 2.787333 0.000000 6 C 3.688329 2.417751 2.793113 1.395784 2.409923 7 C 4.167497 2.799188 2.426449 2.423060 1.398182 8 H 0.970975 1.917031 3.174833 2.450404 4.327363 9 H 2.565543 2.145788 1.086132 3.400004 2.168606 10 H 2.688871 2.159907 3.410818 1.089749 3.877080 11 H 4.507891 3.395087 2.144932 3.874842 1.087525 12 H 4.571290 3.399299 3.880575 2.148347 3.399617 13 H 5.253838 3.885640 3.410459 3.408098 2.161610 6 7 8 9 10 6 C 0.000000 7 C 1.394877 0.000000 8 H 3.835450 4.599059 0.000000 9 H 3.879073 3.418785 3.514190 0.000000 10 H 2.161068 3.410766 2.290128 4.295976 0.000000 11 H 3.397681 2.158177 5.279373 2.492271 4.964584 12 H 1.087493 2.157481 4.546696 4.966472 2.477262 13 H 2.157940 1.086452 5.670819 4.318971 4.308712 11 12 13 11 H 0.000000 12 H 4.302272 0.000000 13 H 2.491525 2.490691 0.000000 Framework group CS[SG(C6H6O)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.051754 2.309720 -0.000000 2 6 0 -0.000000 0.941454 -0.000000 3 6 0 1.218088 0.252659 0.000000 4 6 0 -1.205793 0.232177 -0.000000 5 6 0 1.220419 -1.139946 0.000000 6 6 0 -1.189389 -1.163510 0.000000 7 6 0 0.020502 -1.857660 0.000000 8 1 0 -0.854869 2.657323 -0.000000 9 1 0 2.142509 0.822859 0.000000 10 1 0 -2.153152 0.770753 -0.000000 11 1 0 2.170440 -1.669256 0.000000 12 1 0 -2.131671 -1.706416 0.000000 13 1 0 0.029752 -2.944072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6465510 2.6122749 1.7860097 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17750 -10.24768 -10.19092 -10.18895 -10.18842 Alpha occ. eigenvalues -- -10.18229 -10.18115 -1.05693 -0.84470 -0.74474 Alpha occ. eigenvalues -- -0.73332 -0.62060 -0.59808 -0.54034 -0.49525 Alpha occ. eigenvalues -- -0.46142 -0.43468 -0.42045 -0.40282 -0.38575 Alpha occ. eigenvalues -- -0.35815 -0.33701 -0.33067 -0.24896 -0.21896 Alpha virt. eigenvalues -- 0.00133 0.01701 0.06827 0.09342 0.14457 Alpha virt. eigenvalues -- 0.15659 0.16994 0.18874 0.18944 0.24355 Alpha virt. eigenvalues -- 0.29996 0.30562 0.34334 0.35416 0.48314 Alpha virt. eigenvalues -- 0.51550 0.52445 0.54912 0.56933 0.59610 Alpha virt. eigenvalues -- 0.59954 0.60479 0.61408 0.61823 0.62084 Alpha virt. eigenvalues -- 0.64309 0.66470 0.67532 0.75409 0.75797 Alpha virt. eigenvalues -- 0.83654 0.83729 0.85220 0.86590 0.89475 Alpha virt. eigenvalues -- 0.92773 0.93467 0.95623 0.95743 0.98997 Alpha virt. eigenvalues -- 1.04032 1.10016 1.11563 1.17385 1.20403 Alpha virt. eigenvalues -- 1.25046 1.26989 1.35931 1.37537 1.44499 Alpha virt. eigenvalues -- 1.44597 1.46912 1.49381 1.51444 1.67763 Alpha virt. eigenvalues -- 1.73439 1.77074 1.79182 1.85090 1.89842 Alpha virt. eigenvalues -- 1.92921 1.96792 1.97217 1.97832 2.07146 Alpha virt. eigenvalues -- 2.11762 2.13487 2.14919 2.24811 2.25451 Alpha virt. eigenvalues -- 2.31046 2.31213 2.39907 2.49567 2.53467 Alpha virt. eigenvalues -- 2.56984 2.64754 2.65913 2.71996 2.72510 Alpha virt. eigenvalues -- 2.74466 2.83373 2.94972 3.09948 3.41596 Alpha virt. eigenvalues -- 3.93452 4.08828 4.11673 4.17786 4.32949 Alpha virt. eigenvalues -- 4.40681 4.72659 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.642680 2 C 0.350285 3 C -0.158336 4 C -0.194612 5 C -0.134282 6 C -0.133209 7 C -0.135342 8 H 0.406252 9 H 0.138808 10 H 0.116469 11 H 0.130730 12 H 0.130082 13 H 0.125835 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.236428 2 C 0.350285 3 C -0.019528 4 C -0.078143 5 C -0.003552 6 C -0.003126 7 C -0.009507 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 665.6561 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3550 Y= 0.0311 Z= -0.0000 Tot= 1.3554 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H6O1\MILO\23-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Phenol_3446\\0,1\O,-1.1009824373,-2.03 10893269,0.\C,-0.4670819126,-0.8174165816,0.\C,0.9322527497,-0.8236987 51,0.\C,-1.1621184348,0.3966402033,0.\C,1.625187007,0.3842727123,0.\C, -0.4554360426,1.6003066906,0.\C,0.9394385811,1.6027396745,0.\H,-2.0606 126469,-1.8830941877,0.\H,1.4519878514,-1.7774057906,0.\H,-2.251864687 7,0.3990335215,0.\H,2.7126480626,0.3725135049,0.\H,-1.0042205999,2.539 1767788,0.\H,1.4864698327,2.5414270996,0.\\Version=IA64L-G03RevC.02\St ate=1-A'\HF=-307.4648676\RMSD=3.881e-09\RMSF=3.588e-04\Dipole=-0.46894 53,0.2538617,0.\PG=CS [SG(C6H6O1)]\\@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 54.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 12:05:09 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10884.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11529. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------- Phenol_3446 ----------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-1.1009824373,-2.0310893269,0. C,0,-0.4670819126,-0.8174165816,0. C,0,0.9322527497,-0.823698751,0. C,0,-1.1621184348,0.3966402033,0. C,0,1.625187007,0.3842727123,0. C,0,-0.4554360426,1.6003066906,0. C,0,0.9394385811,1.6027396745,0. H,0,-2.0606126469,-1.8830941877,0. H,0,1.4519878514,-1.7774057906,0. H,0,-2.2518646877,0.3990335215,0. H,0,2.7126480626,0.3725135049,0. H,0,-1.0042205999,2.5391767788,0. H,0,1.4864698327,2.5414270996,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.369245 0.000000 3 C 2.364707 1.399349 0.000000 4 C 2.428499 1.398932 2.423967 0.000000 5 C 3.642248 2.412809 1.392607 2.787333 0.000000 6 C 3.688329 2.417751 2.793113 1.395784 2.409923 7 C 4.167497 2.799188 2.426449 2.423060 1.398182 8 H 0.970975 1.917031 3.174833 2.450404 4.327363 9 H 2.565543 2.145788 1.086132 3.400004 2.168606 10 H 2.688871 2.159907 3.410818 1.089749 3.877080 11 H 4.507891 3.395087 2.144932 3.874842 1.087525 12 H 4.571290 3.399299 3.880575 2.148347 3.399617 13 H 5.253838 3.885640 3.410459 3.408098 2.161610 6 7 8 9 10 6 C 0.000000 7 C 1.394877 0.000000 8 H 3.835450 4.599059 0.000000 9 H 3.879073 3.418785 3.514190 0.000000 10 H 2.161068 3.410766 2.290128 4.295976 0.000000 11 H 3.397681 2.158177 5.279373 2.492271 4.964584 12 H 1.087493 2.157481 4.546696 4.966472 2.477262 13 H 2.157940 1.086452 5.670819 4.318971 4.308712 11 12 13 11 H 0.000000 12 H 4.302272 0.000000 13 H 2.491525 2.490691 0.000000 Framework group CS[SG(C6H6O)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.051754 2.309720 -0.000000 2 6 0 -0.000000 0.941454 -0.000000 3 6 0 1.218088 0.252659 -0.000000 4 6 0 -1.205793 0.232177 -0.000000 5 6 0 1.220419 -1.139946 0.000000 6 6 0 -1.189389 -1.163510 0.000000 7 6 0 0.020502 -1.857660 0.000000 8 1 0 -0.854869 2.657323 -0.000000 9 1 0 2.142509 0.822859 -0.000000 10 1 0 -2.153152 0.770753 -0.000000 11 1 0 2.170440 -1.669256 0.000000 12 1 0 -2.131671 -1.706416 0.000000 13 1 0 0.029752 -2.944072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6465510 2.6122749 1.7860097 93 basis functions, 141 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7081890136 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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") 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") SCF Done: E(RPBE+HF-PBE) = -305.451475764 A.U. after 12 cycles Convg = 0.1957D-08 -V/T = 2.0088 S**2 = 0.0000 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 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 = 229.5209 Anisotropy = 39.9907 XX= 183.2038 YX= 3.7506 ZX= 0.0000 XY= 15.4872 YY= 254.9135 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 250.4455 Eigenvalues: 181.9359 250.4455 256.1814 2 C Isotropic = 66.2563 Anisotropy = 126.9752 XX= 53.0285 YX= 1.3473 ZX= 0.0000 XY= 6.4516 YY= -5.1661 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 150.9064 Eigenvalues: -5.4262 53.2886 150.9064 3 C Isotropic = 102.4889 Anisotropy = 129.7793 XX= 44.1742 YX= -22.7204 ZX= 0.0000 XY= -27.1789 YY= 74.2841 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 189.0084 Eigenvalues: 30.0891 88.3691 189.0084 4 C Isotropic = 104.5162 Anisotropy = 113.0192 XX= 49.4271 YX= 28.5457 ZX= 0.0000 XY= 32.1157 YY= 84.2592 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 179.8623 Eigenvalues: 31.8679 101.8184 179.8623 5 C Isotropic = 90.0312 Anisotropy = 158.7645 XX= 16.7905 YX= 31.7084 ZX= -0.0000 XY= 30.1951 YY= 57.4289 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 195.8742 Eigenvalues: 0.0843 74.1351 195.8742 6 C Isotropic = 90.8840 Anisotropy = 156.0063 XX= 21.6444 YX= -33.8212 ZX= -0.0000 XY= -32.5156 YY= 56.1192 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 194.8882 Eigenvalues: 1.5017 76.2619 194.8882 7 C Isotropic = 99.2539 Anisotropy = 149.9282 XX= 86.5354 YX= -0.8348 ZX= -0.0000 XY= -0.3555 YY= 12.0203 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 199.2061 Eigenvalues: 12.0156 86.5402 199.2061 8 H Isotropic = 28.6085 Anisotropy = 13.2793 XX= 33.1214 YX= -5.1597 ZX= 0.0000 XY= -5.3826 YY= 31.0590 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.6450 Eigenvalues: 21.6450 26.7191 37.4613 9 H Isotropic = 25.0397 Anisotropy = 3.6775 XX= 27.2284 YX= -0.5101 ZX= 0.0000 XY= -0.5282 YY= 26.4663 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.4243 Eigenvalues: 21.4243 26.2034 27.4913 10 H Isotropic = 25.6922 Anisotropy = 3.2222 XX= 27.5345 YX= 0.4870 ZX= -0.0000 XY= 0.4247 YY= 27.1609 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.3812 Eigenvalues: 22.3812 26.8551 27.8403 11 H Isotropic = 24.6578 Anisotropy = 2.8254 XX= 25.9744 YX= -0.0099 ZX= 0.0000 XY= -0.0455 YY= 26.5400 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.4589 Eigenvalues: 21.4589 25.9731 26.5414 12 H Isotropic = 24.7787 Anisotropy = 2.9450 XX= 26.0894 YX= 0.1691 ZX= -0.0000 XY= -0.0649 YY= 26.7379 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.5089 Eigenvalues: 21.5089 26.0852 26.7421 13 H Isotropic = 25.0518 Anisotropy = 2.5954 XX= 26.3606 YX= -0.0883 ZX= -0.0000 XY= -0.1143 YY= 26.7577 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 22.0371 Eigenvalues: 22.0371 26.3363 26.7820 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14547 -10.24408 -10.18608 -10.18385 -10.18330 Alpha occ. eigenvalues -- -10.17697 -10.17540 -1.09207 -0.88309 -0.77540 Alpha occ. eigenvalues -- -0.76335 -0.64603 -0.62284 -0.56273 -0.51427 Alpha occ. eigenvalues -- -0.48300 -0.45399 -0.43978 -0.42251 -0.39401 Alpha occ. eigenvalues -- -0.37183 -0.34693 -0.34563 -0.26576 -0.22992 Alpha virt. eigenvalues -- 0.00678 0.02325 0.10756 0.11807 0.17603 Alpha virt. eigenvalues -- 0.18014 0.18907 0.22571 0.22640 0.26698 Alpha virt. eigenvalues -- 0.32857 0.33193 0.37751 0.38866 0.58174 Alpha virt. eigenvalues -- 0.59883 0.68829 0.71071 0.71128 0.75943 Alpha virt. eigenvalues -- 0.77826 0.80530 0.80849 0.82724 0.82898 Alpha virt. eigenvalues -- 0.85197 0.85958 0.89035 0.93642 0.98717 Alpha virt. eigenvalues -- 1.00682 1.02141 1.08875 1.12744 1.15199 Alpha virt. eigenvalues -- 1.17171 1.29778 1.33085 1.36114 1.46379 Alpha virt. eigenvalues -- 1.47802 1.49320 1.52154 1.53935 1.66712 Alpha virt. eigenvalues -- 1.76760 1.86001 1.89796 2.03538 2.05480 Alpha virt. eigenvalues -- 2.06591 2.11554 2.14167 2.28835 2.29429 Alpha virt. eigenvalues -- 2.36263 2.39382 2.42348 2.49889 2.57414 Alpha virt. eigenvalues -- 2.60867 2.64453 2.70844 2.77906 2.80226 Alpha virt. eigenvalues -- 2.86030 2.93847 3.41649 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.510226 2 C 0.258908 3 C -0.139230 4 C -0.172639 5 C -0.143481 6 C -0.144296 7 C -0.160232 8 H 0.267112 9 H 0.163069 10 H 0.135275 11 H 0.150880 12 H 0.150018 13 H 0.144843 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.243115 2 C 0.258908 3 C 0.023839 4 C -0.037364 5 C 0.007399 6 C 0.005722 7 C -0.015389 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 665.9332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4382 Y= 0.0971 Z= -0.0000 Tot= 1.4415 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H6O1\MILO\23-Dec-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Phenol_3446\\0,1\O,0,-1 .1009824373,-2.0310893269,0.\C,0,-0.4670819126,-0.8174165816,0.\C,0,0. 9322527497,-0.823698751,0.\C,0,-1.1621184348,0.3966402033,0.\C,0,1.625 187007,0.3842727123,0.\C,0,-0.4554360426,1.6003066906,0.\C,0,0.9394385 811,1.6027396745,0.\H,0,-2.0606126469,-1.8830941877,0.\H,0,1.451987851 4,-1.7774057906,0.\H,0,-2.2518646877,0.3990335215,0.\H,0,2.7126480626, 0.3725135049,0.\H,0,-1.0042205999,2.5391767788,0.\H,0,1.4864698327,2.5 414270996,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-305.4514758\RMSD =1.957e-09\Dipole=-0.5102328,0.2475706,0.\PG=CS [SG(C6H6O1)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 12.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 12:05:22 2006.