Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286413/Gau-5742.inp" -scrdir="/scratch/webmo-13362/286413/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5743. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-Aug-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- C6H6O phenol Cs --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.5 B8 1.05 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,12) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,11) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,10) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.5 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,13) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 180.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(13,1,2,12) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(13,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(12,2,3,11) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(11,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(6,5,8,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 8 0 3.766344 0.000000 -0.750000 9 1 0 4.675671 0.000000 -0.225000 10 1 0 3.411274 0.000000 1.969500 11 1 0 1.233653 0.000000 3.226750 12 1 0 -0.943968 0.000000 1.969500 13 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 O 3.840293 4.349000 3.840293 2.532973 1.500000 9 H 4.681082 4.958100 4.174368 2.756397 2.219797 10 H 3.939000 3.454536 2.184034 1.090000 2.184034 11 H 3.454536 2.184034 1.090000 2.184034 3.454536 12 H 2.184034 1.090000 2.184034 3.454536 3.939000 13 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 O 2.532973 2.742582 0.000000 9 H 3.476334 3.786186 1.050000 0.000000 10 H 3.454536 4.355242 2.742582 2.532692 0.000000 11 H 3.939000 5.029000 4.714771 4.874635 2.514500 12 H 3.454536 4.355242 5.439000 6.032924 4.355242 13 H 2.184034 2.514500 4.714771 5.628742 5.029000 11 12 13 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251840 -1.198870 0.000000 2 6 0 0.018187 -1.911120 0.000000 3 6 0 -1.215467 -1.198870 0.000000 4 6 0 -1.215467 0.225630 0.000000 5 6 0 0.018187 0.937880 0.000000 6 6 0 1.251840 0.225630 0.000000 7 1 0 2.195807 0.770630 0.000000 8 8 0 0.018187 2.437880 0.000000 9 1 0 -0.891140 2.962880 0.000000 10 1 0 -2.159434 0.770630 0.000000 11 1 0 -2.159434 -1.743870 0.000000 12 1 0 0.018187 -3.001120 0.000000 13 1 0 2.195807 -1.743870 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4382597 2.4015899 1.6659082 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.4542629353 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.13D-04 NBF= 89 28 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.438936368 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0121 ********************************************************************** 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 -- -19.16859 -10.26207 -10.20137 -10.20109 -10.19913 Alpha occ. eigenvalues -- -10.19892 -10.19388 -0.98923 -0.83587 -0.74037 Alpha occ. eigenvalues -- -0.73030 -0.60742 -0.59502 -0.52469 -0.48923 Alpha occ. eigenvalues -- -0.45184 -0.43695 -0.42137 -0.37599 -0.37334 Alpha occ. eigenvalues -- -0.35473 -0.32917 -0.31609 -0.24845 -0.22388 Alpha virt. eigenvalues -- -0.00783 0.00339 0.04014 0.08488 0.13940 Alpha virt. eigenvalues -- 0.14751 0.15066 0.17744 0.18030 0.19194 Alpha virt. eigenvalues -- 0.28125 0.29120 0.31723 0.32442 0.48043 Alpha virt. eigenvalues -- 0.50062 0.52504 0.54060 0.54433 0.58318 Alpha virt. eigenvalues -- 0.58618 0.60029 0.60087 0.60485 0.61096 Alpha virt. eigenvalues -- 0.62202 0.66047 0.67146 0.75328 0.76673 Alpha virt. eigenvalues -- 0.82038 0.83509 0.84845 0.86413 0.87550 Alpha virt. eigenvalues -- 0.92065 0.92442 0.94179 0.95790 0.97866 Alpha virt. eigenvalues -- 1.04314 1.08438 1.10083 1.15223 1.16607 Alpha virt. eigenvalues -- 1.25163 1.30456 1.36782 1.37262 1.43115 Alpha virt. eigenvalues -- 1.44311 1.46421 1.48858 1.50656 1.62128 Alpha virt. eigenvalues -- 1.75187 1.76086 1.77082 1.77289 1.88092 Alpha virt. eigenvalues -- 1.91024 1.93077 1.95030 1.95617 2.01395 Alpha virt. eigenvalues -- 2.03934 2.10008 2.12428 2.16734 2.20475 Alpha virt. eigenvalues -- 2.27614 2.27806 2.33075 2.38539 2.41859 Alpha virt. eigenvalues -- 2.55215 2.58687 2.59795 2.68258 2.68678 Alpha virt. eigenvalues -- 2.69307 2.75562 2.91914 3.02246 3.32749 Alpha virt. eigenvalues -- 3.86588 4.05089 4.10422 4.13112 4.31909 Alpha virt. eigenvalues -- 4.36685 4.68050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869564 0.535162 -0.028431 -0.034395 -0.016062 0.524217 2 C 0.535162 4.880584 0.539632 -0.036284 -0.034764 -0.034778 3 C -0.028431 0.539632 4.893437 0.488211 -0.008725 -0.033607 4 C -0.034395 -0.036284 0.488211 5.050723 0.493903 -0.061481 5 C -0.016062 -0.034764 -0.008725 0.493903 4.527830 0.530252 6 C 0.524217 -0.034778 -0.033607 -0.061481 0.530252 4.953393 7 H -0.042486 0.004390 0.000039 0.005668 -0.035207 0.349117 8 O 0.002062 0.000048 0.003478 -0.042454 0.236605 -0.037230 9 H -0.000092 -0.000004 0.000303 -0.001195 -0.017799 0.002769 10 H 0.000320 0.004329 -0.039837 0.351146 -0.041978 0.004738 11 H 0.004146 -0.039970 0.356602 -0.036499 0.003014 0.000435 12 H -0.041065 0.358912 -0.040985 0.004281 0.000562 0.004146 13 H 0.360772 -0.040263 0.004180 0.000440 0.003496 -0.039488 7 8 9 10 11 12 1 C -0.042486 0.002062 -0.000092 0.000320 0.004146 -0.041065 2 C 0.004390 0.000048 -0.000004 0.004329 -0.039970 0.358912 3 C 0.000039 0.003478 0.000303 -0.039837 0.356602 -0.040985 4 C 0.005668 -0.042454 -0.001195 0.351146 -0.036499 0.004281 5 C -0.035207 0.236605 -0.017799 -0.041978 0.003014 0.000562 6 C 0.349117 -0.037230 0.002769 0.004738 0.000435 0.004146 7 H 0.576804 -0.000687 -0.000179 -0.000139 0.000011 -0.000138 8 O -0.000687 8.313109 0.219267 -0.005135 -0.000035 0.000001 9 H -0.000179 0.219267 0.395202 0.003827 -0.000004 0.000000 10 H -0.000139 -0.005135 0.003827 0.602537 -0.005232 -0.000147 11 H 0.000011 -0.000035 -0.000004 -0.005232 0.585524 -0.004577 12 H -0.000138 0.000001 0.000000 -0.000147 -0.004577 0.592233 13 H -0.005214 -0.000027 0.000002 0.000010 -0.000162 -0.004526 13 1 C 0.360772 2 C -0.040263 3 C 0.004180 4 C 0.000440 5 C 0.003496 6 C -0.039488 7 H -0.005214 8 O -0.000027 9 H 0.000002 10 H 0.000010 11 H -0.000162 12 H -0.004526 13 H 0.580638 Mulliken charges: 1 1 C -0.133711 2 C -0.136994 3 C -0.134298 4 C -0.182064 5 C 0.358873 6 C -0.162483 7 H 0.148021 8 O -0.689002 9 H 0.397903 10 H 0.125562 11 H 0.136748 12 H 0.131303 13 H 0.140142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006431 2 C -0.005691 3 C 0.002450 4 C -0.056502 5 C 0.358873 6 C -0.014462 8 O -0.291098 Electronic spatial extent (au): = 706.6640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3424 Y= -0.3536 Z= 0.0000 Tot= 1.3882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4465 YY= -36.2113 ZZ= -44.2841 XY= -4.9768 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8674 YY= 2.1027 ZZ= -5.9701 XY= -4.9768 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5308 YYY= 12.0993 ZZZ= 0.0000 XYY= -15.4971 XXY= 5.8135 XXZ= 0.0000 XZZ= -0.2082 YZZ= 5.2690 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.1290 YYYY= -489.6742 ZZZZ= -44.1898 XXXY= 0.6804 XXXZ= 0.0000 YYYX= -43.7538 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.9017 XXZZ= -64.1862 YYZZ= -108.6976 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4388 N-N= 2.624542629353D+02 E-N=-1.239493731420D+03 KE= 3.037643094120D+02 Symmetry A' KE= 2.928088095444D+02 Symmetry A" KE= 1.095549986759D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024669791 0.000000000 0.016110405 2 6 0.017012290 0.000000000 -0.009619372 3 6 -0.000927343 0.000000000 -0.026055140 4 6 -0.018146406 0.000000000 -0.009311334 5 6 0.043399455 0.000000000 0.004401853 6 6 0.006226627 0.000000000 0.010137129 7 1 0.001920612 0.000000000 0.003347784 8 8 -0.015338992 0.000000000 0.027919956 9 1 -0.063867399 0.000000000 -0.011284252 10 1 -0.001919152 0.000000000 -0.001692276 11 1 0.000858047 0.000000000 -0.002921191 12 1 0.002522675 0.000000000 -0.001373704 13 1 0.003589794 0.000000000 0.000340142 ------------------------------------------------------------------- Cartesian Forces: Max 0.063867399 RMS 0.015741007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076912702 RMS 0.016923306 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.01511 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 RFO step: Lambda=-4.54783406D-02 EMin= 3.68972013D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.07760290 RMS(Int)= 0.00292061 Iteration 2 RMS(Cart)= 0.00233475 RMS(Int)= 0.00002223 Iteration 3 RMS(Cart)= 0.00001894 RMS(Int)= 0.00001908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001908 ClnCor: largest displacement from symmetrization is 2.23D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02422 0.00000 -0.04245 -0.04248 2.64944 R2 2.69191 -0.02655 0.00000 -0.04672 -0.04672 2.64520 R3 2.05980 -0.00328 0.00000 -0.00678 -0.00678 2.05303 R4 2.69191 -0.02534 0.00000 -0.04430 -0.04433 2.64758 R5 2.05980 -0.00287 0.00000 -0.00593 -0.00593 2.05387 R6 2.69191 -0.02654 0.00000 -0.04648 -0.04648 2.64543 R7 2.05980 -0.00292 0.00000 -0.00604 -0.00604 2.05376 R8 2.69191 -0.02675 0.00000 -0.04703 -0.04701 2.64491 R9 2.05980 -0.00251 0.00000 -0.00518 -0.00518 2.05462 R10 2.69191 -0.03258 0.00000 -0.05737 -0.05734 2.63457 R11 2.83459 -0.07691 0.00000 -0.16944 -0.16944 2.66515 R12 2.05980 -0.00335 0.00000 -0.00692 -0.00692 2.05288 R13 1.98421 -0.06095 0.00000 -0.11161 -0.11161 1.87260 A1 2.09440 0.00314 0.00000 0.00997 0.00994 2.10434 A2 2.09440 -0.00002 0.00000 0.00113 0.00115 2.09554 A3 2.09440 -0.00311 0.00000 -0.01110 -0.01109 2.08331 A4 2.09440 -0.00159 0.00000 -0.00400 -0.00406 2.09034 A5 2.09440 0.00087 0.00000 0.00229 0.00232 2.09671 A6 2.09440 0.00072 0.00000 0.00171 0.00174 2.09613 A7 2.09440 0.00020 0.00000 0.00157 0.00153 2.09593 A8 2.09440 0.00078 0.00000 0.00271 0.00273 2.09712 A9 2.09440 -0.00098 0.00000 -0.00428 -0.00426 2.09013 A10 2.09440 -0.00400 0.00000 -0.01176 -0.01173 2.08266 A11 2.09440 0.00252 0.00000 0.00794 0.00793 2.10232 A12 2.09440 0.00148 0.00000 0.00382 0.00380 2.09820 A13 2.09440 0.00817 0.00000 0.02245 0.02251 2.11691 A14 2.09440 0.00964 0.00000 0.02655 0.02652 2.12092 A15 2.09440 -0.01781 0.00000 -0.04901 -0.04904 2.04536 A16 2.09440 -0.00592 0.00000 -0.01824 -0.01820 2.07619 A17 2.09440 0.00494 0.00000 0.01695 0.01693 2.11133 A18 2.09440 0.00098 0.00000 0.00129 0.00127 2.09566 A19 2.09440 -0.04397 0.00000 -0.17408 -0.17408 1.92031 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 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 Item Value Threshold Converged? Maximum Force 0.076913 0.000450 NO RMS Force 0.016923 0.000300 NO Maximum Displacement 0.449485 0.001800 NO RMS Displacement 0.077400 0.001200 NO Predicted change in Energy=-2.399447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054052 0.000000 0.004013 2 6 0 0.047986 0.000000 1.406022 3 6 0 1.261133 0.000000 2.106868 4 6 0 2.474745 0.000000 1.409105 5 6 0 2.460851 0.000000 0.009548 6 6 0 1.262346 0.000000 -0.702672 7 1 0 1.274640 0.000000 -1.788942 8 8 0 3.655730 0.000000 -0.739661 9 1 0 4.437814 0.000000 -0.131135 10 1 0 3.419648 0.000000 1.946958 11 1 0 1.263807 0.000000 3.193670 12 1 0 -0.894350 0.000000 1.947561 13 1 0 -0.883823 0.000000 -0.544336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402021 0.000000 3 C 2.424674 1.401039 0.000000 4 C 2.798935 2.426760 1.399902 0.000000 5 C 2.406805 2.787840 2.416210 1.399626 0.000000 6 C 1.399778 2.433364 2.809540 2.435060 1.394157 7 H 2.168991 3.422349 3.895833 3.415809 2.154451 8 O 3.677654 4.197591 3.719788 2.451922 1.410337 9 H 4.385845 4.651176 3.885866 2.495191 1.981962 10 H 3.886164 3.414779 2.164430 1.087257 2.161677 11 H 3.411366 2.161922 1.086805 2.156627 3.401697 12 H 2.162602 1.086860 2.161363 3.411852 3.874696 13 H 1.086414 2.161518 3.410237 3.885345 3.390226 6 7 8 9 10 6 C 0.000000 7 H 1.086339 0.000000 8 O 2.393671 2.602034 0.000000 9 H 3.226493 3.571273 0.990938 0.000000 10 H 3.416796 4.307900 2.696971 2.314115 0.000000 11 H 3.896342 4.982623 4.603519 4.596590 2.490369 12 H 3.416881 4.320414 5.284354 5.723019 4.313998 13 H 2.152001 2.491587 4.543753 5.337654 4.972565 11 12 13 11 H 0.000000 12 H 2.492074 0.000000 13 H 4.311032 2.491919 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233057 -1.141051 0.000000 2 6 0 0.030467 -1.861774 0.000000 3 6 0 -1.191363 -1.176177 0.000000 4 6 0 -1.210668 0.223591 0.000000 5 6 0 0.000000 0.925900 0.000000 6 6 0 1.224139 0.258699 0.000000 7 1 0 2.152023 0.823644 0.000000 8 8 0 0.034497 2.335815 0.000000 9 1 0 -0.887950 2.697825 0.000000 10 1 0 -2.155431 0.761689 0.000000 11 1 0 -2.127344 -1.728521 0.000000 12 1 0 0.045676 -2.948528 0.000000 13 1 0 2.183259 -1.667748 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5925266 2.5793807 1.7652250 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.1604080092 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 7.04D-04 NBF= 89 28 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/286413/Gau-5743.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003433 Ang= -0.39 deg. 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.463061677 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005261216 0.000000000 0.002880365 2 6 0.001991293 0.000000000 -0.000881934 3 6 -0.000967525 0.000000000 -0.005793877 4 6 -0.005895381 0.000000000 -0.000154877 5 6 0.029170153 0.000000000 -0.008897956 6 6 -0.006310688 0.000000000 0.001887436 7 1 0.001583319 0.000000000 0.000961896 8 8 -0.008039470 0.000000000 0.018925313 9 1 -0.018010920 0.000000000 -0.008493005 10 1 0.000566418 0.000000000 0.000023327 11 1 0.000305543 0.000000000 -0.000195606 12 1 0.000445987 0.000000000 -0.000254101 13 1 -0.000099943 0.000000000 -0.000006983 ------------------------------------------------------------------- Cartesian Forces: Max 0.029170153 RMS 0.006992573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027612128 RMS 0.004778151 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.41D-02 DEPred=-2.40D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.01518 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.15968 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17267 0.21973 0.22025 0.23673 0.25298 Eigenvalues --- 0.29286 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34855 0.38275 0.38322 0.39193 0.41756 Eigenvalues --- 0.41790 0.41790 0.45747 RFO step: Lambda=-1.27626200D-03 EMin= 3.68972013D-03 Quartic linear search produced a step of 0.26418. Iteration 1 RMS(Cart)= 0.01827876 RMS(Int)= 0.00009267 Iteration 2 RMS(Cart)= 0.00009316 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000934 ClnCor: largest displacement from symmetrization is 1.35D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64944 -0.00451 -0.01122 0.00200 -0.00924 2.64019 R2 2.64520 -0.00444 -0.01234 0.00414 -0.00820 2.63699 R3 2.05303 0.00009 -0.00179 0.00298 0.00119 2.05421 R4 2.64758 -0.00465 -0.01171 0.00220 -0.00952 2.63806 R5 2.05387 -0.00051 -0.00157 0.00047 -0.00110 2.05276 R6 2.64543 -0.00369 -0.01228 0.00617 -0.00610 2.63933 R7 2.05376 -0.00019 -0.00159 0.00166 0.00006 2.05383 R8 2.64491 -0.00277 -0.01242 0.00950 -0.00290 2.64201 R9 2.05462 0.00050 -0.00137 0.00385 0.00248 2.05710 R10 2.63457 -0.00015 -0.01515 0.02133 0.00619 2.64077 R11 2.66515 -0.02761 -0.04476 -0.03974 -0.08450 2.58065 R12 2.05288 -0.00094 -0.00183 -0.00071 -0.00254 2.05035 R13 1.87260 -0.01943 -0.02949 -0.01922 -0.04871 1.82389 A1 2.10434 0.00082 0.00263 -0.00052 0.00209 2.10643 A2 2.09554 -0.00046 0.00030 -0.00326 -0.00294 2.09260 A3 2.08331 -0.00037 -0.00293 0.00378 0.00086 2.08416 A4 2.09034 -0.00091 -0.00107 -0.00485 -0.00595 2.08439 A5 2.09671 0.00046 0.00061 0.00230 0.00293 2.09964 A6 2.09613 0.00045 0.00046 0.00255 0.00302 2.09915 A7 2.09593 0.00145 0.00041 0.00651 0.00691 2.10284 A8 2.09712 -0.00041 0.00072 -0.00258 -0.00186 2.09527 A9 2.09013 -0.00104 -0.00113 -0.00393 -0.00505 2.08508 A10 2.08266 0.00028 -0.00310 0.00698 0.00390 2.08657 A11 2.10232 0.00013 0.00209 -0.00245 -0.00037 2.10196 A12 2.09820 -0.00041 0.00100 -0.00453 -0.00354 2.09466 A13 2.11691 -0.00230 0.00595 -0.02057 -0.01459 2.10232 A14 2.12092 0.00374 0.00701 0.00696 0.01395 2.13487 A15 2.04536 -0.00144 -0.01295 0.01361 0.00064 2.04600 A16 2.07619 0.00065 -0.00481 0.01244 0.00763 2.08383 A17 2.11133 0.00131 0.00447 0.00257 0.00704 2.11837 A18 2.09566 -0.00196 0.00034 -0.01500 -0.01467 2.08099 A19 1.92031 -0.00816 -0.04599 0.02564 -0.02035 1.89996 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 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 Item Value Threshold Converged? Maximum Force 0.027612 0.000450 NO RMS Force 0.004778 0.000300 NO Maximum Displacement 0.107515 0.001800 NO RMS Displacement 0.018234 0.001200 NO Predicted change in Energy=-2.159041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063927 0.000000 0.005446 2 6 0 0.054334 0.000000 1.402543 3 6 0 1.265492 0.000000 2.096741 4 6 0 2.478734 0.000000 1.404832 5 6 0 2.475211 0.000000 0.006744 6 6 0 1.268791 0.000000 -0.698504 7 1 0 1.289195 0.000000 -1.783309 8 8 0 3.627433 0.000000 -0.726266 9 1 0 4.380919 0.000000 -0.123109 10 1 0 3.422689 0.000000 1.946990 11 1 0 1.269853 0.000000 3.183571 12 1 0 -0.887286 0.000000 1.944159 13 1 0 -0.874712 0.000000 -0.542840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397131 0.000000 3 C 2.411903 1.395999 0.000000 4 C 2.790982 2.424402 1.396673 0.000000 5 C 2.411285 2.794441 2.414852 1.398092 0.000000 6 C 1.395437 2.426789 2.795247 2.426517 1.397435 7 H 2.168162 3.416802 3.880122 3.402829 2.147306 8 O 3.637854 4.159191 3.680779 2.420968 1.365620 9 H 4.318906 4.587697 3.825392 2.439859 1.910127 10 H 3.879546 3.412073 2.162389 1.088570 2.159229 11 H 3.399226 2.156281 1.086839 2.150652 3.397811 12 H 2.159494 1.086276 2.158178 3.408954 3.880717 13 H 1.087042 2.155839 3.398214 3.878019 3.394706 6 7 8 9 10 6 C 0.000000 7 H 1.084997 0.000000 8 O 2.358805 2.566066 0.000000 9 H 3.164873 3.509276 0.965163 0.000000 10 H 3.411439 4.297316 2.681085 2.281122 0.000000 11 H 3.882075 4.966917 4.565633 4.540140 2.482707 12 H 3.410621 4.316374 5.245366 5.659292 4.309976 13 H 2.149148 2.494244 4.505880 5.272365 4.966579 11 12 13 11 H 0.000000 12 H 2.487849 0.000000 13 H 4.299453 2.487031 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222184 -1.139214 0.000000 2 6 0 0.022322 -1.854971 0.000000 3 6 0 -1.189610 -1.162126 0.000000 4 6 0 -1.207357 0.234434 0.000000 5 6 0 0.000000 0.939382 0.000000 6 6 0 1.219062 0.256219 0.000000 7 1 0 2.144158 0.823153 0.000000 8 8 0 0.048596 2.304137 0.000000 9 1 0 -0.853069 2.648434 0.000000 10 1 0 -2.152875 0.773861 0.000000 11 1 0 -2.128994 -1.708731 0.000000 12 1 0 0.032119 -2.941203 0.000000 13 1 0 2.170293 -1.670954 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6392169 2.6210323 1.7893612 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.8944319382 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 6.91D-04 NBF= 89 28 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/286413/Gau-5743.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002424 Ang= 0.28 deg. 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.464814256 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001723018 0.000000000 -0.001089786 2 6 0.000044476 0.000000000 0.000993524 3 6 0.000029669 0.000000000 -0.000619603 4 6 -0.002448473 0.000000000 0.001050401 5 6 0.000332273 0.000000000 0.000170946 6 6 -0.003972269 0.000000000 0.001569263 7 1 0.000539000 0.000000000 -0.000239728 8 8 -0.000694791 0.000000000 -0.004259703 9 1 0.003624756 0.000000000 0.002505757 10 1 0.000139347 0.000000000 0.000096452 11 1 0.000269755 0.000000000 0.000013054 12 1 0.000177055 0.000000000 -0.000014806 13 1 0.000236183 0.000000000 -0.000175771 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259703 RMS 0.001336117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004394354 RMS 0.000886498 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-03 DEPred=-2.16D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1710D-01 Trust test= 8.12D-01 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.01513 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.15874 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.17576 0.21927 0.22025 0.22827 0.25280 Eigenvalues --- 0.33835 0.34807 0.34813 0.34813 0.34824 Eigenvalues --- 0.34898 0.38090 0.38286 0.41027 0.41751 Eigenvalues --- 0.41790 0.42653 0.50897 RFO step: Lambda=-6.80961966D-05 EMin= 3.68972013D-03 Quartic linear search produced a step of -0.09065. Iteration 1 RMS(Cart)= 0.00276584 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 9.45D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64019 0.00052 0.00084 -0.00027 0.00056 2.64076 R2 2.63699 -0.00177 0.00074 -0.00515 -0.00441 2.63259 R3 2.05421 -0.00012 -0.00011 -0.00028 -0.00039 2.05382 R4 2.63806 -0.00072 0.00086 -0.00300 -0.00213 2.63592 R5 2.05276 -0.00016 0.00010 -0.00060 -0.00050 2.05227 R6 2.63933 -0.00082 0.00055 -0.00287 -0.00232 2.63701 R7 2.05383 0.00001 -0.00001 -0.00004 -0.00004 2.05379 R8 2.64201 0.00099 0.00026 0.00141 0.00167 2.64368 R9 2.05710 0.00017 -0.00023 0.00060 0.00038 2.05748 R10 2.64077 0.00127 -0.00056 0.00270 0.00214 2.64291 R11 2.58065 0.00341 0.00766 -0.00068 0.00698 2.58763 R12 2.05035 0.00025 0.00023 0.00032 0.00055 2.05090 R13 1.82389 0.00439 0.00442 0.00419 0.00860 1.83250 A1 2.10643 0.00039 -0.00019 0.00170 0.00151 2.10794 A2 2.09260 0.00008 0.00027 0.00065 0.00092 2.09352 A3 2.08416 -0.00047 -0.00008 -0.00236 -0.00243 2.08173 A4 2.08439 -0.00033 0.00054 -0.00241 -0.00187 2.08251 A5 2.09964 0.00025 -0.00027 0.00165 0.00139 2.10103 A6 2.09915 0.00009 -0.00027 0.00076 0.00048 2.09964 A7 2.10284 0.00012 -0.00063 0.00097 0.00034 2.10319 A8 2.09527 0.00022 0.00017 0.00134 0.00151 2.09677 A9 2.08508 -0.00034 0.00046 -0.00231 -0.00185 2.08322 A10 2.08657 0.00082 -0.00035 0.00359 0.00323 2.08980 A11 2.10196 -0.00042 0.00003 -0.00165 -0.00162 2.10033 A12 2.09466 -0.00040 0.00032 -0.00193 -0.00161 2.09305 A13 2.10232 -0.00162 0.00132 -0.00683 -0.00551 2.09681 A14 2.13487 0.00098 -0.00126 0.00528 0.00402 2.13889 A15 2.04600 0.00065 -0.00006 0.00155 0.00149 2.04748 A16 2.08383 0.00063 -0.00069 0.00298 0.00229 2.08611 A17 2.11837 0.00023 -0.00064 0.00293 0.00229 2.12066 A18 2.08099 -0.00086 0.00133 -0.00591 -0.00458 2.07641 A19 1.89996 0.00057 0.00184 -0.00292 -0.00108 1.89889 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 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 Item Value Threshold Converged? Maximum Force 0.004394 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.012564 0.001800 NO RMS Displacement 0.002766 0.001200 NO Predicted change in Energy=-5.360396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064139 0.000000 0.006492 2 6 0 0.053015 0.000000 1.403877 3 6 0 1.263733 0.000000 2.096571 4 6 0 2.475609 0.000000 1.404744 5 6 0 2.476001 0.000000 0.005766 6 6 0 1.266697 0.000000 -0.696784 7 1 0 1.289138 0.000000 -1.781841 8 8 0 3.630442 0.000000 -0.730633 9 1 0 4.387568 0.000000 -0.124739 10 1 0 3.419092 0.000000 1.948122 11 1 0 1.270579 0.000000 3.183366 12 1 0 -0.888216 0.000000 1.945639 13 1 0 -0.873216 0.000000 -0.543581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397429 0.000000 3 C 2.409866 1.394870 0.000000 4 C 2.787525 2.422594 1.395446 0.000000 5 C 2.411862 2.797423 2.416828 1.398978 0.000000 6 C 1.393105 2.426066 2.793357 2.424435 1.398568 7 H 2.167662 3.417133 3.878496 3.400300 2.145736 8 O 3.641685 4.165827 3.687058 2.427648 1.369313 9 H 4.325420 4.596196 3.833088 2.448450 1.916017 10 H 3.876291 3.409791 2.160465 1.088770 2.159205 11 H 3.398239 2.156164 1.086816 2.148393 3.398556 12 H 2.160387 1.086012 2.157236 3.407035 3.883434 13 H 1.086837 2.156501 3.396609 3.874351 3.393970 6 7 8 9 10 6 C 0.000000 7 H 1.085290 0.000000 8 O 2.363987 2.566464 0.000000 9 H 3.172865 3.513723 0.969715 0.000000 10 H 3.410034 4.295268 2.687080 2.287946 0.000000 11 H 3.880152 4.965242 4.570377 4.545237 2.478293 12 H 3.409699 4.316825 5.251733 5.667483 4.307309 13 H 2.145390 2.491800 4.507540 5.277431 4.963113 11 12 13 11 H 0.000000 12 H 2.488446 0.000000 13 H 4.299534 2.489265 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220746 -1.139451 0.000000 2 6 0 0.021418 -1.856681 0.000000 3 6 0 -1.189001 -1.163465 0.000000 4 6 0 -1.206136 0.231876 0.000000 5 6 0 0.000000 0.940659 0.000000 6 6 0 1.218201 0.253652 0.000000 7 1 0 2.142479 0.822479 0.000000 8 8 0 0.050384 2.309045 0.000000 9 1 0 -0.855487 2.655087 0.000000 10 1 0 -2.152472 0.770271 0.000000 11 1 0 -2.129608 -1.707916 0.000000 12 1 0 0.030899 -2.942652 0.000000 13 1 0 2.169751 -1.669171 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6468340 2.6141431 1.7869112 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7730768062 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 6.88D-04 NBF= 89 28 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/286413/Gau-5743.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000108 Ang= 0.01 deg. 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -307.464868819 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092112 0.000000000 -0.000449258 2 6 -0.000276437 0.000000000 0.000412481 3 6 -0.000155059 0.000000000 0.000148375 4 6 0.000046950 0.000000000 -0.000273811 5 6 0.000687105 0.000000000 0.000011681 6 6 -0.000726462 0.000000000 0.000192201 7 1 0.000122211 0.000000000 -0.000140398 8 8 -0.000066261 0.000000000 0.000147447 9 1 0.000091491 0.000000000 -0.000059056 10 1 0.000095197 0.000000000 0.000083978 11 1 0.000132375 0.000000000 0.000041556 12 1 -0.000013072 0.000000000 -0.000038770 13 1 -0.000030149 0.000000000 -0.000076426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726462 RMS 0.000210827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513143 RMS 0.000126454 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.46D-05 DEPred=-5.36D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 8.4853D-01 5.0031D-02 Trust test= 1.02D+00 RLast= 1.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00369 0.01511 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.14929 0.15991 0.16000 0.16000 0.16023 Eigenvalues --- 0.17431 0.20793 0.22099 0.22178 0.25293 Eigenvalues --- 0.34048 0.34779 0.34810 0.34813 0.34823 Eigenvalues --- 0.34877 0.38130 0.38273 0.40353 0.41590 Eigenvalues --- 0.41784 0.47484 0.50452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.62493154D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04570 -0.04570 Iteration 1 RMS(Cart)= 0.00060430 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 4.57D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64076 0.00044 0.00003 0.00101 0.00103 2.64179 R2 2.63259 -0.00007 -0.00020 -0.00025 -0.00045 2.63214 R3 2.05382 0.00006 -0.00002 0.00019 0.00017 2.05399 R4 2.63592 0.00026 -0.00010 0.00058 0.00048 2.63640 R5 2.05227 -0.00001 -0.00002 -0.00003 -0.00006 2.05221 R6 2.63701 0.00031 -0.00011 0.00069 0.00058 2.63759 R7 2.05379 0.00004 0.00000 0.00012 0.00011 2.05390 R8 2.64368 -0.00006 0.00008 -0.00031 -0.00023 2.64346 R9 2.05748 0.00012 0.00002 0.00036 0.00038 2.05786 R10 2.64291 0.00051 0.00010 0.00112 0.00122 2.64413 R11 2.58763 -0.00003 0.00032 -0.00066 -0.00034 2.58729 R12 2.05090 0.00014 0.00003 0.00041 0.00043 2.05133 R13 1.83250 0.00003 0.00039 -0.00032 0.00007 1.83257 A1 2.10794 -0.00003 0.00007 -0.00011 -0.00004 2.10789 A2 2.09352 0.00007 0.00004 0.00038 0.00042 2.09394 A3 2.08173 -0.00004 -0.00011 -0.00027 -0.00038 2.08135 A4 2.08251 -0.00013 -0.00009 -0.00057 -0.00066 2.08186 A5 2.10103 0.00003 0.00006 0.00002 0.00008 2.10112 A6 2.09964 0.00011 0.00002 0.00055 0.00057 2.10021 A7 2.10319 0.00006 0.00002 0.00034 0.00036 2.10355 A8 2.09677 0.00010 0.00007 0.00072 0.00079 2.09756 A9 2.08322 -0.00017 -0.00008 -0.00106 -0.00115 2.08208 A10 2.08980 0.00009 0.00015 0.00032 0.00047 2.09027 A11 2.10033 -0.00007 -0.00007 -0.00031 -0.00039 2.09995 A12 2.09305 -0.00002 -0.00007 0.00000 -0.00008 2.09297 A13 2.09681 -0.00018 -0.00025 -0.00075 -0.00100 2.09581 A14 2.13889 0.00007 0.00018 0.00039 0.00058 2.13947 A15 2.04748 0.00010 0.00007 0.00036 0.00042 2.04791 A16 2.08611 0.00019 0.00010 0.00077 0.00088 2.08699 A17 2.12066 0.00003 0.00010 0.00041 0.00051 2.12117 A18 2.07641 -0.00021 -0.00021 -0.00118 -0.00139 2.07502 A19 1.89889 0.00019 -0.00005 0.00082 0.00077 1.89966 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 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 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.001871 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-1.507814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063704 0.000000 0.006393 2 6 0 0.052216 0.000000 1.404321 3 6 0 1.263431 0.000000 2.096659 4 6 0 2.475547 0.000000 1.404630 5 6 0 2.476534 0.000000 0.005774 6 6 0 1.266267 0.000000 -0.696403 7 1 0 1.289596 0.000000 -1.781670 8 8 0 3.630711 0.000000 -0.730704 9 1 0 4.388426 0.000000 -0.125486 10 1 0 3.419015 0.000000 1.948437 11 1 0 1.271569 0.000000 3.183505 12 1 0 -0.889083 0.000000 1.945906 13 1 0 -0.873354 0.000000 -0.544362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397976 0.000000 3 C 2.410095 1.395125 0.000000 4 C 2.787841 2.423330 1.395753 0.000000 5 C 2.412831 2.798794 2.417316 1.398856 0.000000 6 C 1.392867 2.426306 2.793063 2.424190 1.399214 7 H 2.167944 3.417842 3.878417 3.399851 2.145641 8 O 3.642369 4.167008 3.687546 2.427768 1.369133 9 H 4.326733 4.598155 3.834517 2.449564 1.916393 10 H 3.876809 3.410483 2.160674 1.088971 2.159214 11 H 3.398967 2.156923 1.086876 2.148012 3.398516 12 H 2.160905 1.085982 2.157787 3.407889 3.884776 13 H 1.086926 2.157324 3.397181 3.874752 3.394761 6 7 8 9 10 6 C 0.000000 7 H 1.085518 0.000000 8 O 2.364693 2.566192 0.000000 9 H 3.173929 3.513644 0.969754 0.000000 10 H 3.410205 4.295127 2.687492 2.289304 0.000000 11 H 3.879911 4.965207 4.570184 4.545791 2.477280 12 H 3.409886 4.317576 5.252882 5.669459 4.308099 13 H 2.145016 2.491844 4.507918 5.278427 4.963716 11 12 13 11 H 0.000000 12 H 2.489994 0.000000 13 H 4.300893 2.490317 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220707 -1.140013 0.000000 2 6 0 0.020880 -1.857474 0.000000 3 6 0 -1.189275 -1.163286 0.000000 4 6 0 -1.205942 0.232367 0.000000 5 6 0 0.000000 0.941242 0.000000 6 6 0 1.218162 0.252852 0.000000 7 1 0 2.142341 0.822274 0.000000 8 8 0 0.050995 2.309425 0.000000 9 1 0 -0.854489 2.656588 0.000000 10 1 0 -2.152478 0.770816 0.000000 11 1 0 -2.130743 -1.706369 0.000000 12 1 0 0.030225 -2.943417 0.000000 13 1 0 2.169991 -1.669416 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6465607 2.6128804 1.7862937 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7354122686 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 6.89D-04 NBF= 89 28 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/286413/Gau-5743.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000145 Ang= 0.02 deg. 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -307.464870465 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028036 0.000000000 -0.000085424 2 6 0.000076765 0.000000000 0.000120349 3 6 -0.000176056 0.000000000 -0.000000597 4 6 0.000090816 0.000000000 -0.000118785 5 6 0.000080723 0.000000000 0.000053639 6 6 -0.000076385 0.000000000 0.000002253 7 1 0.000015956 0.000000000 -0.000008759 8 8 -0.000046183 0.000000000 0.000039879 9 1 0.000002670 0.000000000 -0.000021121 10 1 -0.000017966 0.000000000 0.000029364 11 1 0.000024440 0.000000000 0.000001297 12 1 -0.000001655 0.000000000 -0.000015485 13 1 -0.000001159 0.000000000 0.000003390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176056 RMS 0.000051539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086324 RMS 0.000024271 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.65D-06 DEPred=-1.51D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-03 DXNew= 8.4853D-01 1.0600D-02 Trust test= 1.09D+00 RLast= 3.53D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.01511 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.13625 0.15933 0.16000 0.16016 0.16162 Eigenvalues --- 0.17106 0.20888 0.22085 0.22180 0.25364 Eigenvalues --- 0.33794 0.34743 0.34811 0.34814 0.34825 Eigenvalues --- 0.34995 0.37993 0.38264 0.38329 0.41576 Eigenvalues --- 0.42394 0.48366 0.51594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.58239099D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12126 -0.12479 0.00353 Iteration 1 RMS(Cart)= 0.00014665 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64179 0.00007 0.00012 0.00008 0.00021 2.64200 R2 2.63214 -0.00003 -0.00004 -0.00009 -0.00013 2.63201 R3 2.05399 0.00000 0.00002 -0.00002 0.00000 2.05399 R4 2.63640 -0.00009 0.00007 -0.00030 -0.00023 2.63617 R5 2.05221 -0.00001 -0.00001 -0.00002 -0.00003 2.05218 R6 2.63759 0.00009 0.00008 0.00015 0.00023 2.63782 R7 2.05390 0.00000 0.00001 -0.00001 0.00001 2.05391 R8 2.64346 -0.00005 -0.00003 -0.00010 -0.00013 2.64333 R9 2.05786 0.00000 0.00004 -0.00003 0.00001 2.05787 R10 2.64413 0.00004 0.00014 0.00002 0.00016 2.64430 R11 2.58729 -0.00005 -0.00007 -0.00011 -0.00018 2.58711 R12 2.05133 0.00001 0.00005 -0.00001 0.00004 2.05138 R13 1.83257 -0.00001 -0.00002 0.00001 -0.00001 1.83256 A1 2.10789 0.00000 -0.00001 0.00002 0.00000 2.10790 A2 2.09394 0.00000 0.00005 -0.00006 -0.00002 2.09393 A3 2.08135 0.00001 -0.00004 0.00005 0.00001 2.08136 A4 2.08186 0.00000 -0.00007 0.00002 -0.00005 2.08181 A5 2.10112 -0.00001 0.00001 -0.00008 -0.00007 2.10104 A6 2.10021 0.00001 0.00007 0.00005 0.00012 2.10033 A7 2.10355 0.00001 0.00004 0.00000 0.00004 2.10359 A8 2.09756 0.00002 0.00009 0.00012 0.00021 2.09777 A9 2.08208 -0.00003 -0.00013 -0.00012 -0.00025 2.08183 A10 2.09027 0.00000 0.00005 -0.00001 0.00003 2.09030 A11 2.09995 -0.00003 -0.00004 -0.00022 -0.00026 2.09969 A12 2.09297 0.00003 0.00000 0.00023 0.00023 2.09320 A13 2.09581 -0.00001 -0.00010 0.00000 -0.00010 2.09571 A14 2.13947 0.00003 0.00006 0.00015 0.00020 2.13967 A15 2.04791 -0.00003 0.00005 -0.00015 -0.00010 2.04781 A16 2.08699 0.00000 0.00010 -0.00003 0.00007 2.08706 A17 2.12117 0.00001 0.00005 0.00007 0.00013 2.12130 A18 2.07502 -0.00002 -0.00015 -0.00005 -0.00020 2.07483 A19 1.89966 0.00003 0.00010 0.00017 0.00027 1.89993 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 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 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-6.759136D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3951 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3958 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,10) 1.089 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3992 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3691 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R13 R(8,9) 0.9698 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7734 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.974 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.2525 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2817 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.3851 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.3331 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5243 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.1815 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.2942 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7636 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.3181 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9183 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0811 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.5823 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.3365 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5758 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.5341 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.8901 -DE/DX = 0.0 ! ! A19 A(5,8,9) 108.8423 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063704 0.000000 0.006393 2 6 0 0.052216 0.000000 1.404321 3 6 0 1.263431 0.000000 2.096659 4 6 0 2.475547 0.000000 1.404630 5 6 0 2.476534 0.000000 0.005774 6 6 0 1.266267 0.000000 -0.696403 7 1 0 1.289596 0.000000 -1.781670 8 8 0 3.630711 0.000000 -0.730704 9 1 0 4.388426 0.000000 -0.125486 10 1 0 3.419015 0.000000 1.948437 11 1 0 1.271569 0.000000 3.183505 12 1 0 -0.889083 0.000000 1.945906 13 1 0 -0.873354 0.000000 -0.544362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397976 0.000000 3 C 2.410095 1.395125 0.000000 4 C 2.787841 2.423330 1.395753 0.000000 5 C 2.412831 2.798794 2.417316 1.398856 0.000000 6 C 1.392867 2.426306 2.793063 2.424190 1.399214 7 H 2.167944 3.417842 3.878417 3.399851 2.145641 8 O 3.642369 4.167008 3.687546 2.427768 1.369133 9 H 4.326733 4.598155 3.834517 2.449564 1.916393 10 H 3.876809 3.410483 2.160674 1.088971 2.159214 11 H 3.398967 2.156923 1.086876 2.148012 3.398516 12 H 2.160905 1.085982 2.157787 3.407889 3.884776 13 H 1.086926 2.157324 3.397181 3.874752 3.394761 6 7 8 9 10 6 C 0.000000 7 H 1.085518 0.000000 8 O 2.364693 2.566192 0.000000 9 H 3.173929 3.513644 0.969754 0.000000 10 H 3.410205 4.295127 2.687492 2.289304 0.000000 11 H 3.879911 4.965207 4.570184 4.545791 2.477280 12 H 3.409886 4.317576 5.252882 5.669459 4.308099 13 H 2.145016 2.491844 4.507918 5.278427 4.963716 11 12 13 11 H 0.000000 12 H 2.489994 0.000000 13 H 4.300893 2.490317 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220707 -1.140013 0.000000 2 6 0 0.020880 -1.857474 0.000000 3 6 0 -1.189275 -1.163286 0.000000 4 6 0 -1.205942 0.232367 0.000000 5 6 0 0.000000 0.941242 0.000000 6 6 0 1.218162 0.252852 0.000000 7 1 0 2.142341 0.822274 0.000000 8 8 0 0.050995 2.309425 0.000000 9 1 0 -0.854489 2.656588 0.000000 10 1 0 -2.152478 0.770816 0.000000 11 1 0 -2.130743 -1.706369 0.000000 12 1 0 0.030225 -2.943417 0.000000 13 1 0 2.169991 -1.669416 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6465607 2.6128804 1.7862937 ********************************************************************** 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 -- -19.17734 -10.24764 -10.19086 -10.18887 -10.18833 Alpha occ. eigenvalues -- -10.18223 -10.18107 -1.05714 -0.84470 -0.74478 Alpha occ. eigenvalues -- -0.73339 -0.62071 -0.59819 -0.54050 -0.49535 Alpha occ. eigenvalues -- -0.46147 -0.43480 -0.42056 -0.40285 -0.38571 Alpha occ. eigenvalues -- -0.35818 -0.33706 -0.33065 -0.24894 -0.21895 Alpha virt. eigenvalues -- 0.00130 0.01705 0.06862 0.09363 0.14477 Alpha virt. eigenvalues -- 0.15673 0.16993 0.18890 0.18956 0.24372 Alpha virt. eigenvalues -- 0.30005 0.30562 0.34332 0.35415 0.48313 Alpha virt. eigenvalues -- 0.51554 0.52447 0.54906 0.56940 0.59606 Alpha virt. eigenvalues -- 0.59956 0.60482 0.61415 0.61830 0.62084 Alpha virt. eigenvalues -- 0.64312 0.66471 0.67534 0.75440 0.75797 Alpha virt. eigenvalues -- 0.83696 0.83763 0.85256 0.86638 0.89524 Alpha virt. eigenvalues -- 0.92810 0.93481 0.95623 0.95753 0.99000 Alpha virt. eigenvalues -- 1.04041 1.10019 1.11563 1.17389 1.20394 Alpha virt. eigenvalues -- 1.25047 1.27006 1.35932 1.37565 1.44518 Alpha virt. eigenvalues -- 1.44598 1.46903 1.49381 1.51436 1.67766 Alpha virt. eigenvalues -- 1.73429 1.77077 1.79198 1.85133 1.89864 Alpha virt. eigenvalues -- 1.92916 1.96842 1.97287 1.97839 2.07161 Alpha virt. eigenvalues -- 2.11743 2.13506 2.14917 2.24808 2.25444 Alpha virt. eigenvalues -- 2.31030 2.31229 2.40038 2.49571 2.53528 Alpha virt. eigenvalues -- 2.57022 2.64767 2.65911 2.71987 2.72501 Alpha virt. eigenvalues -- 2.74508 2.83399 2.94985 3.09955 3.41638 Alpha virt. eigenvalues -- 3.93456 4.08839 4.11686 4.17797 4.32961 Alpha virt. eigenvalues -- 4.40688 4.72663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844238 0.544732 -0.026506 -0.038789 -0.013186 0.543077 2 C 0.544732 4.868941 0.556065 -0.041724 -0.040071 -0.037710 3 C -0.026506 0.556065 4.853679 0.504027 -0.003044 -0.036628 4 C -0.038789 -0.041724 0.504027 5.083013 0.505723 -0.073352 5 C -0.013186 -0.040071 -0.003044 0.505723 4.480462 0.544800 6 C 0.543077 -0.037710 -0.036628 -0.073352 0.544800 4.946758 7 H -0.042967 0.004891 0.000064 0.006874 -0.037413 0.347690 8 O 0.002821 0.000268 0.004341 -0.059410 0.283200 -0.051282 9 H -0.000194 -0.000015 0.000523 -0.004346 -0.031621 0.006333 10 H 0.000433 0.004707 -0.036384 0.345203 -0.047414 0.005256 11 H 0.004730 -0.041504 0.355250 -0.038302 0.003309 0.000707 12 H -0.042906 0.360179 -0.043031 0.004990 0.000708 0.004529 13 H 0.358724 -0.043486 0.004923 0.000640 0.004502 -0.041802 7 8 9 10 11 12 1 C -0.042967 0.002821 -0.000194 0.000433 0.004730 -0.042906 2 C 0.004891 0.000268 -0.000015 0.004707 -0.041504 0.360179 3 C 0.000064 0.004341 0.000523 -0.036384 0.355250 -0.043031 4 C 0.006874 -0.059410 -0.004346 0.345203 -0.038302 0.004990 5 C -0.037413 0.283200 -0.031621 -0.047414 0.003309 0.000708 6 C 0.347690 -0.051282 0.006333 0.005256 0.000707 0.004529 7 H 0.590444 -0.001378 -0.000321 -0.000177 0.000015 -0.000155 8 O -0.001378 8.227957 0.241925 -0.005714 -0.000056 0.000002 9 H -0.000321 0.241925 0.373932 0.007443 -0.000016 -0.000001 10 H -0.000177 -0.005714 0.007443 0.616490 -0.006222 -0.000175 11 H 0.000015 -0.000056 -0.000016 -0.006222 0.597740 -0.005504 12 H -0.000155 0.000002 -0.000001 -0.000175 -0.005504 0.601129 13 H -0.006336 -0.000060 0.000006 0.000014 -0.000198 -0.005560 13 1 C 0.358724 2 C -0.043486 3 C 0.004923 4 C 0.000640 5 C 0.004502 6 C -0.041802 7 H -0.006336 8 O -0.000060 9 H 0.000006 10 H 0.000014 11 H -0.000198 12 H -0.005560 13 H 0.597896 Mulliken charges: 1 1 C -0.134207 2 C -0.135274 3 C -0.133278 4 C -0.194546 5 C 0.350047 6 C -0.158374 7 H 0.138770 8 O -0.642614 9 H 0.406350 10 H 0.116540 11 H 0.130051 12 H 0.125795 13 H 0.130739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003468 2 C -0.009479 3 C -0.003226 4 C -0.078006 5 C 0.350047 6 C -0.019604 8 O -0.236264 Electronic spatial extent (au): = 665.5373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3544 Y= 0.0298 Z= 0.0000 Tot= 1.3547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0757 YY= -36.8761 ZZ= -43.7461 XY= -4.3715 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4903 YY= 1.6899 ZZ= -5.1801 XY= -4.3715 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5980 YYY= 8.7490 ZZZ= 0.0000 XYY= -12.5586 XXY= 5.7928 XXZ= 0.0000 XZZ= -0.1236 YZZ= 5.5052 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.6148 YYYY= -475.1965 ZZZZ= -43.3597 XXXY= -0.6779 XXXZ= 0.0000 YYYX= -33.2035 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4044 XXZZ= -62.1822 YYZZ= -99.5750 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4438 N-N= 2.707354122686D+02 E-N=-1.256555457053D+03 KE= 3.045607942519D+02 Symmetry A' KE= 2.935645134843D+02 Symmetry A" KE= 1.099628076760D+01 B after Tr= 0.004037 0.000000 -0.012852 Rot= 0.999996 0.000000 0.002799 0.000000 Ang= 0.32 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 O,5,B7,6,A6,1,D5,0 H,8,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 H,2,B11,1,A10,6,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.39797552 B2=1.39512481 B3=1.39575313 B4=1.39885642 B5=1.39286742 B6=1.08551758 B7=1.36913262 B8=0.96975394 B9=1.08897099 B10=1.08687631 B11=1.08598244 B12=1.08692566 A1=119.28172734 A2=120.5242808 A3=119.76362913 A4=120.77344978 A5=121.53411908 A6=117.33650898 A7=108.84230265 A8=119.91828977 A9=119.29418453 A10=120.38514468 A11=119.9740166 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H6O1\BESSELMAN\20-Aug-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H6O phenol Cs\\0,1 \C,0.0609781835,0.,0.0157050939\C,0.0494908624,0.,1.4136334173\C,1.260 7058919,0.,2.1059710332\C,2.4728211611,0.,1.4139425938\C,2.4738086944, 0.,0.0150865235\C,1.2635413542,0.,-0.68709038\H,1.2868710084,0.,-1.772 3572303\O,3.6279851672,0.,-0.7213921296\H,4.3857008814,0.,-0.116173491 4\H,3.4162895742,0.,1.9577487878\H,1.2688436895,0.,3.1928168752\H,-0.8 918083297,0.,1.9552178506\H,-0.8760794385,0.,-0.5350493043\\Version=EM 64L-G09RevD.01\State=1-A'\HF=-307.4648705\RMSD=6.038e-09\RMSF=5.154e-0 5\Dipole=0.2798092,0.,0.4536427\Quadrupole=4.4368072,-3.8513046,-0.585 5026,0.,2.1691838,0.\PG=CS [SG(C6H6O1)]\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 56.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 20 05:20:04 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/286413/Gau-5743.chk" --------------- C6H6O phenol Cs --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0637036545,0.,0.0063928139 C,0,0.0522163333,0.,1.4043211373 C,0,1.2634313629,0.,2.0966587533 C,0,2.4755466321,0.,1.4046303138 C,0,2.4765341653,0.,0.0057742436 C,0,1.2662668252,0.,-0.69640266 H,0,1.2895964794,0.,-1.7816695103 O,0,3.6307106382,0.,-0.7307044096 H,0,4.3884263524,0.,-0.1254857713 H,0,3.4190150452,0.,1.9484365078 H,0,1.2715691605,0.,3.1835045953 H,0,-0.8890828587,0.,1.9459055706 H,0,-0.8733539676,0.,-0.5443615843 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3951 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3958 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3989 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.089 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3992 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3691 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(8,9) 0.9698 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7734 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.974 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 119.2525 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2817 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.3851 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.3331 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5243 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.1815 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 119.2942 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7636 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.3181 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9183 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0811 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.5823 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.3365 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5758 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.5341 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.8901 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 108.8423 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 180.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063704 0.000000 0.006393 2 6 0 0.052216 0.000000 1.404321 3 6 0 1.263431 0.000000 2.096659 4 6 0 2.475547 0.000000 1.404630 5 6 0 2.476534 0.000000 0.005774 6 6 0 1.266267 0.000000 -0.696403 7 1 0 1.289596 0.000000 -1.781670 8 8 0 3.630711 0.000000 -0.730704 9 1 0 4.388426 0.000000 -0.125486 10 1 0 3.419015 0.000000 1.948437 11 1 0 1.271569 0.000000 3.183505 12 1 0 -0.889083 0.000000 1.945906 13 1 0 -0.873354 0.000000 -0.544362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397976 0.000000 3 C 2.410095 1.395125 0.000000 4 C 2.787841 2.423330 1.395753 0.000000 5 C 2.412831 2.798794 2.417316 1.398856 0.000000 6 C 1.392867 2.426306 2.793063 2.424190 1.399214 7 H 2.167944 3.417842 3.878417 3.399851 2.145641 8 O 3.642369 4.167008 3.687546 2.427768 1.369133 9 H 4.326733 4.598155 3.834517 2.449564 1.916393 10 H 3.876809 3.410483 2.160674 1.088971 2.159214 11 H 3.398967 2.156923 1.086876 2.148012 3.398516 12 H 2.160905 1.085982 2.157787 3.407889 3.884776 13 H 1.086926 2.157324 3.397181 3.874752 3.394761 6 7 8 9 10 6 C 0.000000 7 H 1.085518 0.000000 8 O 2.364693 2.566192 0.000000 9 H 3.173929 3.513644 0.969754 0.000000 10 H 3.410205 4.295127 2.687492 2.289304 0.000000 11 H 3.879911 4.965207 4.570184 4.545791 2.477280 12 H 3.409886 4.317576 5.252882 5.669459 4.308099 13 H 2.145016 2.491844 4.507918 5.278427 4.963716 11 12 13 11 H 0.000000 12 H 2.489994 0.000000 13 H 4.300893 2.490317 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220707 -1.140013 0.000000 2 6 0 0.020880 -1.857474 0.000000 3 6 0 -1.189275 -1.163286 0.000000 4 6 0 -1.205942 0.232367 0.000000 5 6 0 0.000000 0.941242 0.000000 6 6 0 1.218162 0.252852 0.000000 7 1 0 2.142341 0.822274 0.000000 8 8 0 0.050995 2.309425 0.000000 9 1 0 -0.854489 2.656588 0.000000 10 1 0 -2.152478 0.770816 0.000000 11 1 0 -2.130743 -1.706369 0.000000 12 1 0 0.030225 -2.943417 0.000000 13 1 0 2.169991 -1.669416 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6465607 2.6128804 1.7862937 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7354122686 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 6.89D-04 NBF= 89 28 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/286413/Gau-5743.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -307.464870465 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 117 NOA= 25 NOB= 25 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.48D-15 2.38D-09 XBig12= 1.03D+02 6.90D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.48D-15 2.38D-09 XBig12= 1.53D+01 7.11D-01. 39 vectors produced by pass 2 Test12= 5.48D-15 2.38D-09 XBig12= 1.48D-01 7.33D-02. 39 vectors produced by pass 3 Test12= 5.48D-15 2.38D-09 XBig12= 4.15D-04 2.59D-03. 39 vectors produced by pass 4 Test12= 5.48D-15 2.38D-09 XBig12= 3.48D-07 1.03D-04. 28 vectors produced by pass 5 Test12= 5.48D-15 2.38D-09 XBig12= 2.28D-10 2.54D-06. 3 vectors produced by pass 6 Test12= 5.48D-15 2.38D-09 XBig12= 1.13D-13 5.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 226 with 42 vectors. Isotropic polarizability for W= 0.000000 59.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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") (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 -- -19.17734 -10.24764 -10.19086 -10.18887 -10.18833 Alpha occ. eigenvalues -- -10.18223 -10.18107 -1.05714 -0.84470 -0.74478 Alpha occ. eigenvalues -- -0.73339 -0.62071 -0.59819 -0.54050 -0.49535 Alpha occ. eigenvalues -- -0.46147 -0.43480 -0.42056 -0.40285 -0.38571 Alpha occ. eigenvalues -- -0.35818 -0.33706 -0.33065 -0.24894 -0.21895 Alpha virt. eigenvalues -- 0.00130 0.01705 0.06862 0.09363 0.14477 Alpha virt. eigenvalues -- 0.15673 0.16993 0.18890 0.18956 0.24372 Alpha virt. eigenvalues -- 0.30005 0.30562 0.34332 0.35415 0.48313 Alpha virt. eigenvalues -- 0.51554 0.52447 0.54906 0.56940 0.59606 Alpha virt. eigenvalues -- 0.59956 0.60482 0.61415 0.61830 0.62084 Alpha virt. eigenvalues -- 0.64312 0.66471 0.67534 0.75440 0.75797 Alpha virt. eigenvalues -- 0.83696 0.83763 0.85256 0.86638 0.89524 Alpha virt. eigenvalues -- 0.92810 0.93481 0.95623 0.95753 0.99000 Alpha virt. eigenvalues -- 1.04041 1.10019 1.11563 1.17389 1.20394 Alpha virt. eigenvalues -- 1.25047 1.27006 1.35932 1.37565 1.44518 Alpha virt. eigenvalues -- 1.44598 1.46903 1.49381 1.51436 1.67766 Alpha virt. eigenvalues -- 1.73429 1.77077 1.79198 1.85133 1.89864 Alpha virt. eigenvalues -- 1.92916 1.96842 1.97287 1.97839 2.07161 Alpha virt. eigenvalues -- 2.11743 2.13506 2.14917 2.24808 2.25444 Alpha virt. eigenvalues -- 2.31030 2.31229 2.40038 2.49571 2.53528 Alpha virt. eigenvalues -- 2.57022 2.64767 2.65911 2.71987 2.72501 Alpha virt. eigenvalues -- 2.74508 2.83399 2.94985 3.09955 3.41638 Alpha virt. eigenvalues -- 3.93456 4.08839 4.11686 4.17797 4.32961 Alpha virt. eigenvalues -- 4.40688 4.72663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844240 0.544732 -0.026506 -0.038789 -0.013186 0.543077 2 C 0.544732 4.868941 0.556065 -0.041724 -0.040071 -0.037710 3 C -0.026506 0.556065 4.853678 0.504027 -0.003044 -0.036628 4 C -0.038789 -0.041724 0.504027 5.083013 0.505723 -0.073352 5 C -0.013186 -0.040071 -0.003044 0.505723 4.480461 0.544800 6 C 0.543077 -0.037710 -0.036628 -0.073352 0.544800 4.946758 7 H -0.042967 0.004891 0.000064 0.006874 -0.037413 0.347690 8 O 0.002821 0.000268 0.004341 -0.059410 0.283200 -0.051282 9 H -0.000194 -0.000015 0.000523 -0.004346 -0.031621 0.006333 10 H 0.000433 0.004707 -0.036384 0.345203 -0.047414 0.005256 11 H 0.004730 -0.041504 0.355250 -0.038302 0.003309 0.000707 12 H -0.042906 0.360179 -0.043031 0.004990 0.000708 0.004529 13 H 0.358724 -0.043486 0.004923 0.000640 0.004502 -0.041802 7 8 9 10 11 12 1 C -0.042967 0.002821 -0.000194 0.000433 0.004730 -0.042906 2 C 0.004891 0.000268 -0.000015 0.004707 -0.041504 0.360179 3 C 0.000064 0.004341 0.000523 -0.036384 0.355250 -0.043031 4 C 0.006874 -0.059410 -0.004346 0.345203 -0.038302 0.004990 5 C -0.037413 0.283200 -0.031621 -0.047414 0.003309 0.000708 6 C 0.347690 -0.051282 0.006333 0.005256 0.000707 0.004529 7 H 0.590444 -0.001378 -0.000321 -0.000177 0.000015 -0.000155 8 O -0.001378 8.227957 0.241925 -0.005714 -0.000056 0.000002 9 H -0.000321 0.241925 0.373932 0.007443 -0.000016 -0.000001 10 H -0.000177 -0.005714 0.007443 0.616490 -0.006222 -0.000175 11 H 0.000015 -0.000056 -0.000016 -0.006222 0.597740 -0.005504 12 H -0.000155 0.000002 -0.000001 -0.000175 -0.005504 0.601129 13 H -0.006336 -0.000060 0.000006 0.000014 -0.000198 -0.005560 13 1 C 0.358724 2 C -0.043486 3 C 0.004923 4 C 0.000640 5 C 0.004502 6 C -0.041802 7 H -0.006336 8 O -0.000060 9 H 0.000006 10 H 0.000014 11 H -0.000198 12 H -0.005560 13 H 0.597895 Mulliken charges: 1 1 C -0.134208 2 C -0.135274 3 C -0.133277 4 C -0.194546 5 C 0.350047 6 C -0.158374 7 H 0.138770 8 O -0.642614 9 H 0.406350 10 H 0.116540 11 H 0.130051 12 H 0.125795 13 H 0.130739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003469 2 C -0.009479 3 C -0.003226 4 C -0.078006 5 C 0.350047 6 C -0.019603 8 O -0.236264 APT charges: 1 1 C 0.081177 2 C -0.128953 3 C 0.069491 4 C -0.138201 5 C 0.555858 6 C -0.127604 7 H 0.039393 8 O -0.690108 9 H 0.279470 10 H 0.009231 11 H 0.016067 12 H 0.017861 13 H 0.016320 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097497 2 C -0.111092 3 C 0.085558 4 C -0.128970 5 C 0.555858 6 C -0.088212 8 O -0.410639 Electronic spatial extent (au): = 665.5373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3544 Y= 0.0298 Z= 0.0000 Tot= 1.3547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0757 YY= -36.8761 ZZ= -43.7461 XY= -4.3715 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4903 YY= 1.6899 ZZ= -5.1801 XY= -4.3715 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5980 YYY= 8.7490 ZZZ= 0.0000 XYY= -12.5586 XXY= 5.7928 XXZ= 0.0000 XZZ= -0.1236 YZZ= 5.5052 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.6148 YYYY= -475.1964 ZZZZ= -43.3597 XXXY= -0.6779 XXXZ= 0.0000 YYYX= -33.2034 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4044 XXZZ= -62.1822 YYZZ= -99.5750 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4438 N-N= 2.707354122686D+02 E-N=-1.256555457491D+03 KE= 3.045607943101D+02 Symmetry A' KE= 2.935645136674D+02 Symmetry A" KE= 1.099628064263D+01 Exact polarizability: 73.665 -1.782 81.397 0.000 0.000 22.847 Approx polarizability: 122.808 -1.043 135.666 0.000 0.000 33.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 0.0007 0.0012 5.4128 10.3590 17.3876 Low frequencies --- 233.8942 360.7281 406.5764 Diagonal vibrational polarizability: 0.4724134 8.9852611 29.7029845 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 233.8938 360.7278 406.5753 Red. masses -- 4.4158 1.1034 3.9932 Frc consts -- 0.1423 0.0846 0.3889 IR Inten -- 0.5973 122.9961 10.0365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.09 0.00 2 6 0.00 0.00 0.26 0.00 0.00 0.01 -0.08 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.09 0.00 4 6 0.00 0.00 -0.25 0.00 0.00 0.01 0.19 0.05 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 0.00 0.20 0.01 0.00 6 6 0.00 0.00 -0.25 0.00 0.00 -0.02 0.18 -0.05 0.00 7 1 0.00 0.00 -0.33 0.00 0.00 -0.07 0.28 -0.21 0.00 8 8 0.00 0.00 0.27 0.00 0.00 0.08 -0.31 0.03 0.00 9 1 0.00 0.00 0.41 0.00 0.00 -0.99 -0.48 -0.42 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.06 0.26 0.18 0.00 11 1 0.00 0.00 0.05 0.00 0.00 0.01 -0.09 0.22 0.00 12 1 0.00 0.00 0.56 0.00 0.00 0.01 -0.16 -0.01 0.00 13 1 0.00 0.00 0.05 0.00 0.00 -0.03 -0.09 -0.21 0.00 4 5 6 A" A" A' Frequencies -- 422.2237 517.9823 535.7600 Red. masses -- 3.1183 2.8394 7.2776 Frc consts -- 0.3275 0.4489 1.2308 IR Inten -- 0.1937 6.0618 1.3277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 0.00 0.00 -0.13 0.15 0.13 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.19 -0.01 0.37 0.00 3 6 0.00 0.00 -0.22 0.00 0.00 -0.14 -0.16 0.13 0.00 4 6 0.00 0.00 0.22 0.00 0.00 0.02 -0.16 0.06 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.29 0.01 -0.28 0.00 6 6 0.00 0.00 -0.22 0.00 0.00 0.01 0.18 0.06 0.00 7 1 0.00 0.00 -0.42 0.00 0.00 -0.39 0.02 0.32 0.00 8 8 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.39 0.00 9 1 0.00 0.00 0.09 0.00 0.00 -0.08 0.01 -0.37 0.00 10 1 0.00 0.00 0.44 0.00 0.00 -0.38 -0.02 0.31 0.00 11 1 0.00 0.00 -0.46 0.00 0.00 -0.51 -0.04 -0.06 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.20 -0.01 0.37 0.00 13 1 0.00 0.00 0.47 0.00 0.00 -0.50 0.04 -0.07 0.00 7 8 9 A' A" A" Frequencies -- 632.9029 699.7466 762.6072 Red. masses -- 6.4382 2.4106 1.5947 Frc consts -- 1.5195 0.6954 0.5464 IR Inten -- 0.2926 10.5215 55.1787 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.27 0.00 0.00 0.00 0.17 0.00 0.00 0.02 2 6 0.13 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.10 3 6 0.24 0.28 0.00 0.00 0.00 0.18 0.00 0.00 0.03 4 6 -0.18 0.24 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 5 6 -0.12 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.17 6 6 -0.18 -0.25 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 7 1 -0.25 -0.12 0.00 0.00 0.00 -0.52 0.00 0.00 -0.09 8 8 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 9 1 -0.10 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 10 1 -0.25 0.11 0.00 0.00 0.00 -0.58 0.00 0.00 -0.27 11 1 0.31 0.16 0.00 0.00 0.00 -0.05 0.00 0.00 -0.51 12 1 -0.32 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 -0.65 13 1 0.32 -0.15 0.00 0.00 0.00 -0.02 0.00 0.00 -0.43 10 11 12 A" A' A" Frequencies -- 823.8208 833.1422 885.0716 Red. masses -- 1.2541 5.7759 1.4302 Frc consts -- 0.5015 2.3622 0.6601 IR Inten -- 0.0057 18.0513 5.6713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.27 -0.17 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.02 0.00 0.18 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 -0.04 -0.26 -0.17 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 -0.11 -0.19 -0.09 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 0.07 0.19 -0.09 0.00 0.00 0.00 0.11 7 1 0.00 0.00 -0.50 0.17 -0.03 0.00 0.00 0.00 -0.62 8 8 0.00 0.00 0.00 0.00 0.29 0.00 0.00 0.00 0.02 9 1 0.00 0.00 0.06 -0.03 0.22 0.00 0.00 0.00 0.02 10 1 0.00 0.00 0.67 -0.17 -0.03 0.00 0.00 0.00 -0.46 11 1 0.00 0.00 0.26 -0.09 -0.47 0.00 0.00 0.00 0.25 12 1 0.00 0.00 -0.19 -0.01 0.17 0.00 0.00 0.00 0.53 13 1 0.00 0.00 -0.42 0.10 -0.47 0.00 0.00 0.00 -0.14 13 14 15 A" A" A' Frequencies -- 951.6443 979.9898 1014.9581 Red. masses -- 1.3205 1.2282 5.9747 Frc consts -- 0.7046 0.6950 3.6263 IR Inten -- 0.0923 0.1990 1.5190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.10 0.07 -0.03 0.00 2 6 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.35 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 0.05 -0.08 -0.03 0.00 4 6 0.00 0.00 0.05 0.00 0.00 -0.01 0.36 -0.17 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.02 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 -0.05 -0.36 -0.17 0.00 7 1 0.00 0.00 0.39 0.00 0.00 0.35 -0.45 -0.06 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.07 0.00 10 1 0.00 0.00 -0.32 0.00 0.00 0.14 0.43 -0.05 0.00 11 1 0.00 0.00 0.70 0.00 0.00 -0.39 -0.09 0.02 0.00 12 1 0.00 0.00 -0.22 0.00 0.00 0.51 0.02 0.36 0.00 13 1 0.00 0.00 -0.43 0.00 0.00 -0.65 0.10 0.04 0.00 16 17 18 A' A' A' Frequencies -- 1052.8474 1104.1426 1188.3924 Red. masses -- 2.0861 1.5506 1.1143 Frc consts -- 1.3624 1.1138 0.9272 IR Inten -- 3.5878 11.0691 7.9123 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.02 0.00 -0.04 0.05 0.00 -0.03 -0.04 0.00 2 6 -0.01 -0.16 0.00 0.09 -0.01 0.00 0.06 0.00 0.00 3 6 -0.16 -0.02 0.00 -0.07 -0.05 0.00 -0.02 0.03 0.00 4 6 0.06 0.06 0.00 -0.05 0.10 0.00 -0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.06 0.01 0.00 0.02 -0.01 0.00 6 6 -0.04 0.07 0.00 -0.05 -0.09 0.00 -0.01 0.01 0.00 7 1 -0.27 0.45 0.00 0.16 -0.45 0.00 -0.17 0.27 0.00 8 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.02 0.00 -0.08 -0.20 0.00 -0.04 -0.11 0.00 10 1 0.22 0.35 0.00 0.13 0.45 0.00 -0.08 -0.12 0.00 11 1 -0.37 0.32 0.00 0.02 -0.23 0.00 -0.20 0.34 0.00 12 1 -0.05 -0.18 0.00 0.54 -0.01 0.00 0.66 0.00 0.00 13 1 0.35 0.26 0.00 0.10 0.32 0.00 -0.26 -0.44 0.00 19 20 21 A' A' A' Frequencies -- 1202.3210 1212.7062 1305.2992 Red. masses -- 1.1278 1.3372 3.4911 Frc consts -- 0.9605 1.1587 3.5046 IR Inten -- 4.4754 144.1756 78.4412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.02 0.00 0.00 0.07 -0.09 0.00 2 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.04 -0.05 0.00 0.00 -0.02 0.00 -0.09 -0.07 0.00 4 6 0.02 0.05 0.00 0.05 0.02 0.00 0.02 0.09 0.00 5 6 0.00 -0.01 0.00 -0.11 0.04 0.00 0.05 0.36 0.00 6 6 -0.01 0.03 0.00 0.05 -0.02 0.00 -0.05 0.10 0.00 7 1 -0.23 0.38 0.00 0.21 -0.28 0.00 0.12 -0.15 0.00 8 8 -0.01 0.01 0.00 -0.06 -0.07 0.00 0.01 -0.18 0.00 9 1 0.01 0.05 0.00 0.28 0.77 0.00 -0.03 -0.32 0.00 10 1 0.26 0.48 0.00 0.15 0.19 0.00 -0.31 -0.45 0.00 11 1 0.29 -0.49 0.00 -0.09 0.15 0.00 0.11 -0.43 0.00 12 1 -0.06 -0.01 0.00 0.22 0.01 0.00 0.00 -0.01 0.00 13 1 -0.21 -0.34 0.00 -0.08 -0.20 0.00 -0.07 -0.37 0.00 22 23 24 A' A' A' Frequencies -- 1367.5564 1386.1845 1520.9848 Red. masses -- 2.7493 1.6074 2.2767 Frc consts -- 3.0295 1.8197 3.1031 IR Inten -- 2.5017 39.7016 30.4445 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.00 -0.08 -0.10 0.00 0.07 -0.09 0.00 2 6 -0.21 0.00 0.00 0.03 0.01 0.00 -0.16 -0.03 0.00 3 6 0.05 -0.10 0.00 -0.06 0.11 0.00 0.01 0.15 0.00 4 6 0.09 0.18 0.00 -0.01 -0.03 0.00 0.06 -0.09 0.00 5 6 -0.08 0.00 0.00 0.13 -0.01 0.00 -0.14 -0.04 0.00 6 6 0.10 -0.18 0.00 0.01 0.01 0.00 0.00 0.14 0.00 7 1 -0.26 0.40 0.00 -0.16 0.28 0.00 0.27 -0.29 0.00 8 8 -0.01 0.01 0.00 -0.05 -0.02 0.00 0.04 0.02 0.00 9 1 -0.02 -0.03 0.00 0.18 0.53 0.00 -0.10 -0.31 0.00 10 1 -0.26 -0.46 0.00 -0.12 -0.25 0.00 0.17 0.08 0.00 11 1 0.10 -0.19 0.00 0.20 -0.34 0.00 0.29 -0.32 0.00 12 1 0.47 0.01 0.00 0.24 0.01 0.00 0.61 -0.03 0.00 13 1 0.12 0.23 0.00 0.23 0.44 0.00 0.18 0.06 0.00 25 26 27 A' A' A' Frequencies -- 1551.0321 1657.2710 1670.0840 Red. masses -- 2.3805 5.7468 5.6791 Frc consts -- 3.3741 9.2996 9.3327 IR Inten -- 46.6921 38.6103 39.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.00 0.21 0.22 0.00 -0.03 0.19 0.00 2 6 0.05 -0.11 0.00 -0.29 -0.07 0.00 0.15 -0.12 0.00 3 6 -0.12 0.09 0.00 0.13 0.06 0.00 -0.16 0.28 0.00 4 6 0.09 0.10 0.00 -0.21 -0.21 0.00 0.02 -0.22 0.00 5 6 0.04 -0.17 0.00 0.32 0.10 0.00 -0.19 0.21 0.00 6 6 -0.10 0.03 0.00 -0.14 -0.08 0.00 0.17 -0.29 0.00 7 1 0.09 -0.31 0.00 -0.16 -0.08 0.00 -0.21 0.36 0.00 8 8 -0.02 0.04 0.00 -0.04 -0.03 0.00 0.03 -0.02 0.00 9 1 0.05 0.20 0.00 0.11 0.32 0.00 -0.09 -0.28 0.00 10 1 -0.20 -0.46 0.00 0.09 0.35 0.00 0.24 0.15 0.00 11 1 0.14 -0.39 0.00 0.13 0.10 0.00 0.19 -0.33 0.00 12 1 -0.16 -0.13 0.00 0.33 -0.07 0.00 -0.17 -0.13 0.00 13 1 -0.25 -0.45 0.00 -0.11 -0.37 0.00 -0.20 -0.08 0.00 28 29 30 A' A' A' Frequencies -- 3165.1661 3186.5939 3194.9280 Red. masses -- 1.0882 1.0862 1.0913 Frc consts -- 6.4233 6.4984 6.5632 IR Inten -- 17.7407 0.0775 24.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.03 0.00 0.04 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 3 6 0.02 0.01 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 4 6 -0.07 0.04 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 7 1 -0.01 0.00 0.00 0.18 0.11 0.00 0.17 0.10 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.83 -0.46 0.00 0.16 -0.09 0.00 -0.18 0.11 0.00 11 1 -0.25 -0.14 0.00 0.32 0.19 0.00 -0.64 -0.37 0.00 12 1 0.00 0.06 0.00 0.01 -0.54 0.00 0.00 0.21 0.00 13 1 0.04 -0.02 0.00 -0.61 0.34 0.00 -0.48 0.27 0.00 31 32 33 A' A' A' Frequencies -- 3210.2776 3218.0193 3751.3204 Red. masses -- 1.0943 1.0957 1.0659 Frc consts -- 6.6446 6.6851 8.8377 IR Inten -- 25.1485 6.1946 37.7675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.00 3 6 0.03 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.02 0.00 -0.06 -0.04 0.00 0.00 0.00 0.00 7 1 -0.43 -0.26 0.00 0.70 0.42 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 -0.37 0.00 10 1 -0.08 0.05 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 11 1 -0.37 -0.21 0.00 -0.15 -0.09 0.00 0.00 0.00 0.00 12 1 0.01 -0.73 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 13 1 0.14 -0.07 0.00 0.36 -0.20 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 94.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.617779 690.709458 1010.327237 X -0.006006 0.999982 0.000000 Y 0.999982 0.006006 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27099 0.12540 0.08573 Rotational constants (GHZ): 5.64656 2.61288 1.78629 Zero-point vibrational energy 275178.0 (Joules/Mol) 65.76913 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 336.52 519.01 584.97 607.49 745.26 (Kelvin) 770.84 910.61 1006.78 1097.22 1185.29 1198.70 1273.42 1369.20 1409.98 1460.30 1514.81 1588.61 1709.83 1729.87 1744.81 1878.03 1967.61 1994.41 2188.36 2231.59 2384.44 2402.88 4553.96 4584.79 4596.78 4618.87 4630.01 5397.31 Zero-point correction= 0.104810 (Hartree/Particle) Thermal correction to Energy= 0.110311 Thermal correction to Enthalpy= 0.111255 Thermal correction to Gibbs Free Energy= 0.075838 Sum of electronic and zero-point Energies= -307.360061 Sum of electronic and thermal Energies= -307.354560 Sum of electronic and thermal Enthalpies= -307.353615 Sum of electronic and thermal Free Energies= -307.389032 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.221 21.797 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.535 Rotational 0.889 2.981 26.903 Vibrational 67.444 15.835 8.104 Vibration 1 0.654 1.789 1.849 Vibration 2 0.735 1.553 1.119 Vibration 3 0.771 1.456 0.939 Vibration 4 0.785 1.422 0.884 Vibration 5 0.873 1.210 0.615 Vibration 6 0.891 1.171 0.574 Q Log10(Q) Ln(Q) Total Bot 0.130920D-34 -34.882994 -80.321062 Total V=0 0.211862D+14 13.326053 30.684371 Vib (Bot) 0.216037D-47 -47.665472 -109.753804 Vib (Bot) 1 0.840640D+00 -0.075390 -0.173592 Vib (Bot) 2 0.507867D+00 -0.294250 -0.677536 Vib (Bot) 3 0.436265D+00 -0.360250 -0.829506 Vib (Bot) 4 0.415160D+00 -0.381784 -0.879090 Vib (Bot) 5 0.312197D+00 -0.505572 -1.164122 Vib (Bot) 6 0.296904D+00 -0.527383 -1.214345 Vib (V=0) 0.349603D+01 0.543575 1.251628 Vib (V=0) 1 0.147810D+01 0.169703 0.390756 Vib (V=0) 2 0.121269D+01 0.083750 0.192842 Vib (V=0) 3 0.116357D+01 0.065793 0.151494 Vib (V=0) 4 0.114989D+01 0.060657 0.139667 Vib (V=0) 5 0.108946D+01 0.037212 0.085685 Vib (V=0) 6 0.108151D+01 0.034030 0.078357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358457D+08 7.554437 17.394734 Rotational 0.169060D+06 5.228041 12.038008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027995 0.000000000 -0.000085505 2 6 0.000076774 0.000000000 0.000120522 3 6 -0.000176028 0.000000000 -0.000000568 4 6 0.000090796 0.000000000 -0.000118825 5 6 0.000080794 0.000000000 0.000053597 6 6 -0.000076235 0.000000000 0.000002204 7 1 0.000015933 0.000000000 -0.000008749 8 8 -0.000046270 0.000000000 0.000039948 9 1 0.000002664 0.000000000 -0.000021127 10 1 -0.000017981 0.000000000 0.000029358 11 1 0.000024432 0.000000000 0.000001271 12 1 -0.000001671 0.000000000 -0.000015497 13 1 -0.000001203 0.000000000 0.000003372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176028 RMS 0.000051551 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086322 RMS 0.000024278 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00656 0.01610 0.01678 0.01781 0.02198 Eigenvalues --- 0.02224 0.02512 0.02814 0.02877 0.03153 Eigenvalues --- 0.10831 0.11281 0.11683 0.12435 0.12798 Eigenvalues --- 0.17247 0.18331 0.19263 0.19745 0.22358 Eigenvalues --- 0.30974 0.35429 0.35888 0.35963 0.36262 Eigenvalues --- 0.36488 0.38598 0.41891 0.45816 0.47198 Eigenvalues --- 0.47951 0.50812 0.52039 Angle between quadratic step and forces= 26.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017924 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.18D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64179 0.00007 0.00000 0.00026 0.00026 2.64205 R2 2.63214 -0.00003 0.00000 -0.00018 -0.00018 2.63196 R3 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R4 2.63640 -0.00009 0.00000 -0.00031 -0.00031 2.63609 R5 2.05221 -0.00001 0.00000 -0.00002 -0.00002 2.05219 R6 2.63759 0.00009 0.00000 0.00032 0.00032 2.63791 R7 2.05390 0.00000 0.00000 0.00001 0.00001 2.05390 R8 2.64346 -0.00005 0.00000 -0.00023 -0.00023 2.64323 R9 2.05786 0.00000 0.00000 -0.00001 -0.00001 2.05785 R10 2.64413 0.00004 0.00000 0.00021 0.00021 2.64434 R11 2.58729 -0.00005 0.00000 -0.00014 -0.00014 2.58715 R12 2.05133 0.00001 0.00000 0.00003 0.00003 2.05136 R13 1.83257 -0.00001 0.00000 -0.00003 -0.00003 1.83254 A1 2.10789 0.00000 0.00000 -0.00002 -0.00002 2.10787 A2 2.09394 0.00000 0.00000 -0.00008 -0.00008 2.09386 A3 2.08135 0.00001 0.00000 0.00010 0.00010 2.08145 A4 2.08186 0.00000 0.00000 -0.00002 -0.00002 2.08184 A5 2.10112 -0.00001 0.00000 -0.00017 -0.00017 2.10095 A6 2.10021 0.00001 0.00000 0.00019 0.00019 2.10040 A7 2.10355 0.00001 0.00000 0.00005 0.00005 2.10359 A8 2.09756 0.00002 0.00000 0.00027 0.00027 2.09783 A9 2.08208 -0.00003 0.00000 -0.00032 -0.00032 2.08176 A10 2.09027 0.00000 0.00000 -0.00002 -0.00002 2.09025 A11 2.09995 -0.00003 0.00000 -0.00033 -0.00033 2.09961 A12 2.09297 0.00003 0.00000 0.00035 0.00035 2.09332 A13 2.09581 -0.00001 0.00000 -0.00003 -0.00003 2.09578 A14 2.13947 0.00003 0.00000 0.00024 0.00024 2.13971 A15 2.04791 -0.00003 0.00000 -0.00021 -0.00021 2.04770 A16 2.08699 0.00000 0.00000 0.00005 0.00005 2.08704 A17 2.12117 0.00001 0.00000 0.00016 0.00016 2.12133 A18 2.07502 -0.00002 0.00000 -0.00021 -0.00021 2.07482 A19 1.89966 0.00003 0.00000 0.00023 0.00023 1.89989 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 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 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-8.830006D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3951 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3958 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,10) 1.089 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3992 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3691 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R13 R(8,9) 0.9698 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7734 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.974 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.2525 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2817 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.3851 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.3331 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5243 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.1815 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.2942 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7636 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.3181 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9183 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0811 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.5823 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.3365 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5758 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.5341 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.8901 -DE/DX = 0.0 ! ! A19 A(5,8,9) 108.8423 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H6O1\BESSELMAN\20-Aug-2018 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C6H6O phenol Cs\\0,1\C,0.0637036545,0.,0.0063928139\C,0.0522163333 ,0.,1.4043211373\C,1.2634313629,0.,2.0966587533\C,2.4755466321,0.,1.40 46303138\C,2.4765341653,0.,0.0057742436\C,1.2662668252,0.,-0.69640266\ H,1.2895964794,0.,-1.7816695103\O,3.6307106382,0.,-0.7307044096\H,4.38 84263524,0.,-0.1254857713\H,3.4190150452,0.,1.9484365078\H,1.271569160 5,0.,3.1835045953\H,-0.8890828587,0.,1.9459055706\H,-0.8733539676,0.,- 0.5443615843\\Version=EM64L-G09RevD.01\State=1-A'\HF=-307.4648705\RMSD =4.833e-09\RMSF=5.155e-05\ZeroPoint=0.1048098\Thermal=0.1103109\Dipole =0.2798116,0.,0.453643\DipoleDeriv=0.158161,0.,-0.0457556,0.,-0.097960 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,-0.00014286,0.,0.00013425,-0.00159365,0.,-0.00073106,0.00041294,0.,0. 00109508,0.13118903,0.,0.13646438\\-0.00002799,0.,0.00008550,-0.000076 77,0.,-0.00012052,0.00017603,0.,0.00000057,-0.00009080,0.,0.00011883,- 0.00008079,0.,-0.00005360,0.00007623,0.,-0.00000220,-0.00001593,0.,0.0 0000875,0.00004627,0.,-0.00003995,-0.00000266,0.,0.00002113,0.00001798 ,0.,-0.00002936,-0.00002443,0.,-0.00000127,0.00000167,0.,0.00001550,0. 00000120,0.,-0.00000337\\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 2 minutes 0.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 20 05:22:05 2018.